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 2d41_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AAcRAAKLQD cTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.575 174.600 -0.042 0.000 1.055 1 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 1 S CB 0.000 63.175 63.200 -0.043 0.000 0.593 2 M N 3.152 122.721 119.600 -0.051 0.000 2.233 2 M HA 0.296 4.776 4.480 -0.001 0.000 0.350 2 M C 1.906 178.096 176.300 -0.184 0.000 1.176 2 M CA -0.108 55.147 55.300 -0.074 0.000 1.150 2 M CB 0.771 33.350 32.600 -0.035 0.000 1.530 2 M HN 1.061 nan 8.290 nan 0.000 0.459 3 S N 2.266 117.784 115.700 -0.303 0.000 2.400 3 S HA -0.101 4.369 4.470 -0.001 0.000 0.232 3 S C 0.046 174.210 174.600 -0.726 0.000 1.025 3 S CA 1.038 58.911 58.200 -0.544 0.000 0.993 3 S CB -0.230 62.538 63.200 -0.720 0.000 0.808 3 S HN 0.648 nan 8.310 nan 0.000 0.478 4 Y N 0.419 120.550 120.300 -0.281 0.000 2.597 4 Y HA 0.553 5.102 4.550 -0.001 0.000 0.340 4 Y C -0.262 175.322 175.900 -0.527 0.000 1.097 4 Y CA -0.978 56.823 58.100 -0.498 0.000 1.037 4 Y CB 1.829 39.812 38.460 -0.794 0.000 1.305 4 Y HN 0.111 nan 8.280 nan 0.000 0.463 5 T N -2.261 112.012 114.554 -0.469 0.000 2.886 5 T HA 0.691 5.041 4.350 -0.001 0.000 0.292 5 T C -1.410 173.012 174.700 -0.463 0.000 1.012 5 T CA -0.793 61.121 62.100 -0.309 0.000 0.982 5 T CB 0.989 69.797 68.868 -0.100 0.000 1.018 5 T HN 0.521 nan 8.240 nan 0.000 0.451 6 W N 1.072 122.419 121.300 0.079 0.000 2.706 6 W HA 0.527 5.187 4.660 -0.001 0.000 0.346 6 W C 1.480 178.022 176.519 0.039 0.000 1.071 6 W CA -0.659 56.716 57.345 0.050 0.000 1.206 6 W CB 1.933 31.407 29.460 0.022 0.000 1.413 6 W HN 0.877 nan 8.180 nan 0.000 0.542 7 T N -2.746 111.981 114.554 0.289 0.000 3.040 7 T HA 0.341 4.690 4.350 -0.001 0.000 0.252 7 T C 1.394 176.176 174.700 0.137 0.000 1.064 7 T CA 0.910 63.109 62.100 0.165 0.000 1.110 7 T CB 0.030 68.972 68.868 0.124 0.000 0.921 7 T HN 1.224 nan 8.240 nan 0.000 0.480 8 G N 1.251 110.141 108.800 0.150 0.000 2.284 8 G HA2 0.073 4.033 3.960 -0.001 0.000 0.201 8 G HA3 0.073 4.033 3.960 -0.001 0.000 0.201 8 G C 0.365 175.290 174.900 0.041 0.000 0.998 8 G CA -0.143 45.001 45.100 0.072 0.000 0.651 8 G HN 1.074 nan 8.290 nan 0.000 0.489 9 A N 0.912 123.771 122.820 0.065 0.000 2.498 9 A HA 0.634 4.953 4.320 -0.001 0.000 0.239 9 A C 0.800 178.394 177.584 0.017 0.000 1.068 9 A CA 0.251 52.313 52.037 0.042 0.000 0.766 9 A CB 0.175 19.209 19.000 0.056 0.000 1.003 9 A HN 0.876 nan 8.150 nan 0.000 0.497 10 L N 1.655 122.875 121.223 -0.005 0.000 2.453 10 L HA 0.266 4.606 4.340 -0.001 0.000 0.261 10 L C 0.127 176.983 176.870 -0.022 0.000 1.179 10 L CA -0.222 54.599 54.840 -0.032 0.000 0.813 10 L CB 0.656 42.699 42.059 -0.027 0.000 1.110 10 L HN 0.557 nan 8.230 nan 0.000 0.466 11 I N 1.749 122.290 120.570 -0.047 0.000 2.294 11 I HA 0.074 4.243 4.170 -0.001 0.000 0.295 11 I C 0.530 176.640 176.117 -0.011 0.000 1.098 11 I CA -0.199 61.086 61.300 -0.025 0.000 1.277 11 I CB 0.602 38.572 38.000 -0.051 0.000 1.434 11 I HN 0.661 nan 8.210 nan 0.000 0.498 12 T N 5.024 119.580 114.554 0.003 0.000 2.913 12 T HA 0.454 4.804 4.350 -0.001 0.000 0.287 12 T C -2.240 172.472 174.700 0.020 0.000 1.008 12 T CA -1.709 60.396 62.100 0.009 0.000 1.067 12 T CB 1.326 70.199 68.868 0.008 0.000 0.996 12 T HN 0.286 nan 8.240 nan 0.000 0.513 13 P HA 0.235 nan 4.420 nan 0.000 0.276 13 P C 0.190 177.510 177.300 0.033 0.000 1.244 13 P CA -0.677 62.441 63.100 0.031 0.000 0.801 13 P CB 1.056 32.774 31.700 0.030 0.000 1.006 14 C N 0.917 120.241 119.300 0.040 0.000 2.673 14 C HA 0.590 5.049 4.460 -0.001 0.000 0.264 14 C C 0.838 175.846 174.990 0.031 0.000 1.304 14 C CA 0.819 59.861 59.018 0.039 0.000 1.727 14 C CB -1.404 26.367 27.740 0.053 0.000 1.932 14 C HN 0.748 nan 8.230 nan 0.000 0.563 15 A N -0.589 122.250 122.820 0.031 0.000 2.511 15 A HA 0.686 5.005 4.320 -0.001 0.000 0.293 15 A C -0.727 176.879 177.584 0.036 0.000 1.098 15 A CA 0.148 52.203 52.037 0.031 0.000 0.643 15 A CB -0.365 18.654 19.000 0.031 0.000 1.302 15 A HN 0.932 nan 8.150 nan 0.000 0.446 16 A N 0.147 122.990 122.820 0.039 0.000 2.546 16 A HA 0.494 4.814 4.320 -0.001 0.000 0.243 16 A C 0.076 177.697 177.584 0.061 0.000 1.063 16 A CA 0.660 52.725 52.037 0.046 0.000 0.757 16 A CB -0.398 18.629 19.000 0.045 0.000 0.991 16 A HN 0.594 nan 8.150 nan 0.000 0.503 17 E N 1.373 121.614 120.200 0.068 0.000 2.212 17 E HA 0.436 4.785 4.350 -0.001 0.000 0.268 17 E C -0.969 175.704 176.600 0.121 0.000 0.902 17 E CA -0.528 55.925 56.400 0.088 0.000 0.779 17 E CB 1.915 31.657 29.700 0.070 0.000 1.172 17 E HN 0.760 nan 8.360 nan 0.000 0.409 18 E N 0.670 120.983 120.200 0.188 0.000 2.199 18 E HA 0.186 4.535 4.350 -0.001 0.000 0.269 18 E C -0.027 176.779 176.600 0.343 0.000 0.899 18 E CA -0.221 56.333 56.400 0.257 0.000 0.772 18 E CB 1.735 31.628 29.700 0.323 0.000 1.155 18 E HN 0.563 nan 8.360 nan 0.000 0.408 19 S N 2.376 118.255 115.700 0.298 0.000 2.566 19 S HA 0.019 4.489 4.470 -0.001 0.000 0.234 19 S C 0.709 175.566 174.600 0.427 0.000 1.075 19 S CA -0.183 58.208 58.200 0.320 0.000 0.926 19 S CB -0.001 63.330 63.200 0.218 0.000 0.811 19 S HN 0.383 nan 8.310 nan 0.000 0.518 20 K N 2.147 122.726 120.400 0.300 0.000 2.218 20 K HA 0.352 4.671 4.320 -0.001 0.000 0.276 20 K C -0.392 176.277 176.600 0.116 0.000 1.022 20 K CA -0.769 55.656 56.287 0.231 0.000 0.946 20 K CB 0.760 33.330 32.500 0.117 0.000 1.000 20 K HN 0.282 nan 8.250 nan 0.000 0.468 21 L N 3.586 124.863 121.223 0.091 0.000 2.584 21 L HA 0.088 4.428 4.340 -0.001 0.000 0.272 21 L C -2.356 174.265 176.870 -0.415 0.000 1.195 21 L CA -0.849 53.848 54.840 -0.239 0.000 0.920 21 L CB -0.257 41.799 42.059 -0.005 0.000 1.173 21 L HN 0.527 nan 8.230 nan 0.000 0.489 22 P HA 0.223 nan 4.420 nan 0.000 0.271 22 P C -0.960 176.104 177.300 -0.393 0.000 1.216 22 P CA -0.070 62.734 63.100 -0.493 0.000 0.771 22 P CB 0.621 31.964 31.700 -0.595 0.000 0.864 23 I N 3.350 123.749 120.570 -0.286 0.000 2.474 23 I HA 0.387 4.557 4.170 -0.001 0.000 0.294 23 I C 0.445 176.449 176.117 -0.189 0.000 1.005 23 I CA -0.577 60.559 61.300 -0.274 0.000 1.113 23 I CB 1.507 39.350 38.000 -0.263 0.000 1.289 23 I HN 0.492 nan 8.210 nan 0.000 0.436 24 N N 4.099 122.700 118.700 -0.166 0.000 3.343 24 N HA 0.427 5.166 4.740 -0.001 0.000 0.330 24 N C 0.289 175.749 175.510 -0.083 0.000 1.560 24 N CA -0.453 52.529 53.050 -0.113 0.000 0.752 24 N CB 0.740 39.158 38.487 -0.114 0.000 1.863 24 N HN 0.389 nan 8.380 nan 0.000 0.636 25 A N -0.585 122.197 122.820 -0.063 0.000 2.172 25 A HA 0.151 4.471 4.320 -0.001 0.000 0.216 25 A C 1.727 179.288 177.584 -0.040 0.000 1.154 25 A CA 0.771 52.781 52.037 -0.045 0.000 0.701 25 A CB -0.868 18.107 19.000 -0.041 0.000 0.789 25 A HN 0.537 nan 8.150 nan 0.000 0.465 26 L N -1.446 119.750 121.223 -0.045 0.000 2.463 26 L HA 0.001 4.341 4.340 -0.001 0.000 0.219 26 L C 2.520 179.405 176.870 0.026 0.000 1.088 26 L CA 0.561 55.392 54.840 -0.016 0.000 0.849 26 L CB -0.306 41.727 42.059 -0.044 0.000 1.012 26 L HN 0.238 nan 8.230 nan 0.000 0.468 27 S N 0.901 116.585 115.700 -0.026 0.000 2.380 27 S HA -0.235 4.234 4.470 -0.001 0.000 0.229 27 S C 1.699 176.323 174.600 0.039 0.000 1.050 27 S CA 1.930 60.104 58.200 -0.045 0.000 1.100 27 S CB -0.468 62.612 63.200 -0.200 0.000 0.984 27 S HN 0.474 nan 8.310 nan 0.000 0.434 28 N N 1.429 120.178 118.700 0.081 0.000 2.272 28 N HA -0.084 4.655 4.740 -0.001 0.000 0.185 28 N C 1.911 177.441 175.510 0.033 0.000 1.014 28 N CA 1.366 54.489 53.050 0.121 0.000 0.870 28 N CB -0.540 38.005 38.487 0.096 0.000 0.975 28 N HN 0.640 nan 8.380 nan 0.000 0.433 29 S N 0.024 115.731 115.700 0.010 0.000 2.447 29 S HA -0.065 4.404 4.470 -0.001 0.000 0.233 29 S C 1.854 176.432 174.600 -0.037 0.000 1.006 29 S CA 0.462 58.634 58.200 -0.047 0.000 0.957 29 S CB -0.164 63.025 63.200 -0.019 0.000 0.773 29 S HN 0.229 nan 8.310 nan 0.000 0.507 30 L N 0.113 121.338 121.223 0.004 0.000 2.269 30 L HA 0.586 4.925 4.340 -0.001 0.000 0.200 30 L C 0.213 177.129 176.870 0.076 0.000 1.069 30 L CA 0.847 55.691 54.840 0.005 0.000 0.804 30 L CB 0.166 42.022 42.059 -0.339 0.000 0.987 30 L HN 0.528 nan 8.230 nan 0.000 0.468 31 L N -1.195 120.067 121.223 0.065 0.000 2.482 31 L HA 0.394 4.733 4.340 -0.001 0.000 0.263 31 L C 0.204 177.138 176.870 0.107 0.000 0.957 31 L CA -0.546 54.336 54.840 0.070 0.000 0.836 31 L CB 1.692 43.811 42.059 0.100 0.000 1.324 31 L HN 0.015 nan 8.230 nan 0.000 0.406 32 R N 1.125 121.575 120.500 -0.084 0.000 2.175 32 R HA 0.170 4.510 4.340 -0.001 0.000 0.202 32 R C 0.074 176.180 176.300 -0.323 0.000 1.018 32 R CA 0.220 56.181 56.100 -0.232 0.000 1.029 32 R CB 0.141 30.318 30.300 -0.205 0.000 0.959 32 R HN 0.653 nan 8.270 nan 0.000 0.480 33 H N 0.753 119.746 119.070 -0.127 0.000 2.970 33 H HA 0.077 4.632 4.556 -0.001 0.000 0.226 33 H C 0.482 175.836 175.328 0.043 0.000 1.909 33 H CA -0.341 55.659 56.048 -0.079 0.000 1.388 33 H CB -0.091 29.667 29.762 -0.006 0.000 1.773 33 H HN 0.367 nan 8.280 nan 0.000 0.559 34 H N 0.552 119.712 119.070 0.151 0.000 2.387 34 H HA -0.155 4.400 4.556 -0.001 0.000 0.299 34 H C 1.538 176.939 175.328 0.120 0.000 1.099 34 H CA 0.695 56.807 56.048 0.107 0.000 1.315 34 H CB 0.257 30.056 29.762 0.063 0.000 1.380 34 H HN 0.463 nan 8.280 nan 0.000 0.513 35 N N 0.346 119.173 118.700 0.212 0.000 2.519 35 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 35 N C 1.356 176.965 175.510 0.164 0.000 1.062 35 N CA 0.924 54.066 53.050 0.153 0.000 0.910 35 N CB -0.028 38.508 38.487 0.081 0.000 0.958 35 N HN 0.465 nan 8.380 nan 0.000 0.445 36 M N -0.477 119.237 119.600 0.190 0.000 2.514 36 M HA 0.073 4.553 4.480 -0.001 0.000 0.258 36 M C -0.104 176.368 176.300 0.286 0.000 1.119 36 M CA 0.333 55.755 55.300 0.203 0.000 1.111 36 M CB 0.573 33.283 32.600 0.183 0.000 1.390 36 M HN -0.205 nan 8.290 nan 0.000 0.475 37 V N 1.092 121.182 119.914 0.294 0.000 2.481 37 V HA 0.321 4.441 4.120 -0.001 0.000 0.286 37 V C -0.734 175.612 176.094 0.421 0.000 1.042 37 V CA -0.661 61.828 62.300 0.316 0.000 0.928 37 V CB 0.756 32.740 31.823 0.270 0.000 0.986 37 V HN 0.326 nan 8.190 nan 0.000 0.462 38 Y N 2.247 122.695 120.300 0.246 0.000 2.638 38 Y HA 0.903 5.453 4.550 -0.001 0.000 0.335 38 Y C -0.552 175.418 175.900 0.117 0.000 1.155 38 Y CA -1.465 56.785 58.100 0.249 0.000 1.046 38 Y CB 1.421 39.991 38.460 0.182 0.000 1.303 38 Y HN 0.727 nan 8.280 nan 0.000 0.460 39 A N 1.369 124.205 122.820 0.027 0.000 2.350 39 A HA 0.721 5.040 4.320 -0.001 0.000 0.324 39 A C -0.217 177.388 177.584 0.035 0.000 1.118 39 A CA -0.398 51.439 52.037 -0.334 0.000 0.783 39 A CB 0.661 19.213 19.000 -0.745 0.000 1.236 39 A HN 1.117 nan 8.150 nan 0.000 0.457 40 T N -0.073 114.487 114.554 0.010 0.000 2.899 40 T HA 0.607 4.957 4.350 -0.001 0.000 0.295 40 T C 0.372 175.113 174.700 0.069 0.000 1.033 40 T CA 0.331 62.525 62.100 0.158 0.000 1.084 40 T CB 0.911 69.894 68.868 0.192 0.000 0.979 40 T HN 1.411 nan 8.240 nan 0.000 0.532 41 T N -2.115 112.492 114.554 0.089 0.000 2.838 41 T HA 0.478 4.827 4.350 -0.001 0.000 0.292 41 T C 1.383 176.110 174.700 0.046 0.000 1.113 41 T CA -0.239 61.896 62.100 0.059 0.000 1.008 41 T CB 1.228 70.139 68.868 0.071 0.000 1.259 41 T HN 0.722 nan 8.240 nan 0.000 0.520 42 S N -0.112 115.607 115.700 0.033 0.000 2.469 42 S HA -0.109 4.361 4.470 -0.001 0.000 0.238 42 S C 1.813 176.416 174.600 0.006 0.000 0.998 42 S CA 0.398 58.608 58.200 0.017 0.000 0.957 42 S CB -0.672 62.537 63.200 0.015 0.000 0.764 42 S HN 0.698 nan 8.310 nan 0.000 0.514 43 R N 1.394 121.904 120.500 0.017 0.000 2.152 43 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 43 R C 2.112 178.410 176.300 -0.003 0.000 1.117 43 R CA 1.509 57.614 56.100 0.008 0.000 0.981 43 R CB -0.374 29.939 30.300 0.022 0.000 0.870 43 R HN 0.738 nan 8.270 nan 0.000 0.451 44 S N -1.056 114.649 115.700 0.008 0.000 2.556 44 S HA 0.193 4.662 4.470 -0.001 0.000 0.216 44 S C 1.822 176.407 174.600 -0.025 0.000 0.970 44 S CA 0.243 58.443 58.200 -0.001 0.000 0.912 44 S CB 0.819 64.037 63.200 0.031 0.000 0.790 44 S HN 0.266 nan 8.310 nan 0.000 0.504 45 A N 2.279 125.076 122.820 -0.039 0.000 1.948 45 A HA 0.060 4.380 4.320 -0.001 0.000 0.220 45 A C 2.300 179.795 177.584 -0.149 0.000 1.177 45 A CA 1.803 53.792 52.037 -0.080 0.000 0.636 45 A CB -1.772 17.178 19.000 -0.084 0.000 0.815 45 A HN 0.652 nan 8.150 nan 0.000 0.449 46 G N -0.480 108.234 108.800 -0.144 0.000 2.446 46 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 46 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 46 G C 1.587 176.392 174.900 -0.160 0.000 1.168 46 G CA 1.006 45.994 45.100 -0.186 0.000 0.771 46 G HN 0.456 nan 8.290 nan 0.000 0.551 47 L N -0.176 120.991 121.223 -0.093 0.000 2.046 47 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 47 L C 3.003 179.842 176.870 -0.051 0.000 1.077 47 L CA 1.563 56.368 54.840 -0.059 0.000 0.747 47 L CB -0.175 41.865 42.059 -0.032 0.000 0.896 47 L HN 0.220 nan 8.230 nan 0.000 0.432 48 R N 0.107 120.573 120.500 -0.056 0.000 2.081 48 R HA -0.191 4.149 4.340 -0.001 0.000 0.235 48 R C 2.190 178.455 176.300 -0.057 0.000 1.131 48 R CA 1.661 57.744 56.100 -0.027 0.000 0.960 48 R CB -0.434 29.856 30.300 -0.016 0.000 0.856 48 R HN 0.433 nan 8.270 nan 0.000 0.436 49 Q N -0.161 119.515 119.800 -0.206 0.000 2.152 49 Q HA -0.206 4.134 4.340 -0.001 0.000 0.206 49 Q C 1.860 177.795 176.000 -0.108 0.000 0.985 49 Q CA 1.857 57.440 55.803 -0.367 0.000 0.863 49 Q CB -0.106 28.074 28.738 -0.929 0.000 0.904 49 Q HN 0.104 nan 8.270 nan 0.000 0.422 50 K N 0.996 121.348 120.400 -0.079 0.000 2.026 50 K HA -0.100 4.220 4.320 -0.001 0.000 0.208 50 K C 1.835 178.516 176.600 0.135 0.000 1.048 50 K CA 1.349 57.655 56.287 0.033 0.000 0.929 50 K CB -0.043 32.460 32.500 0.005 0.000 0.713 50 K HN 0.073 nan 8.250 nan 0.000 0.439 51 K N 0.106 120.580 120.400 0.122 0.000 2.057 51 K HA -0.077 4.243 4.320 -0.001 0.000 0.207 51 K C 1.704 178.508 176.600 0.341 0.000 1.049 51 K CA 1.526 57.926 56.287 0.189 0.000 0.931 51 K CB -0.104 32.475 32.500 0.132 0.000 0.714 51 K HN 0.161 nan 8.250 nan 0.000 0.440 52 V N -1.204 118.892 119.914 0.304 0.000 3.623 52 V HA 0.047 4.166 4.120 -0.001 0.000 0.271 52 V C 0.277 176.525 176.094 0.257 0.000 1.248 52 V CA 0.297 62.808 62.300 0.352 0.000 1.156 52 V CB -0.172 31.851 31.823 0.334 0.000 0.870 52 V HN -0.033 nan 8.190 nan 0.000 0.453 53 T N 4.341 119.100 114.554 0.341 0.000 2.781 53 T HA 0.719 5.069 4.350 -0.001 0.000 0.305 53 T C -0.761 174.101 174.700 0.270 0.000 1.001 53 T CA -0.049 62.224 62.100 0.288 0.000 0.950 53 T CB 0.240 69.407 68.868 0.498 0.000 0.955 53 T HN 0.630 nan 8.240 nan 0.000 0.471 54 F N -0.138 119.907 119.950 0.158 0.000 2.741 54 F HA 0.663 5.191 4.527 0.001 0.000 0.311 54 F C -1.050 174.779 175.800 0.049 0.000 1.149 54 F CA -1.757 56.299 58.000 0.093 0.000 0.930 54 F CB 0.686 39.733 39.000 0.077 0.000 1.312 54 F HN 0.232 nan 8.300 nan 0.000 0.450 55 D N 0.588 121.172 120.400 0.306 0.000 2.302 55 D HA 0.547 5.187 4.640 -0.001 0.000 0.248 55 D C -0.887 175.553 176.300 0.234 0.000 1.094 55 D CA 0.052 54.154 54.000 0.170 0.000 0.897 55 D CB 0.859 41.727 40.800 0.113 0.000 1.200 55 D HN 0.579 nan 8.370 nan 0.000 0.429 56 R N 2.044 122.617 120.500 0.121 0.000 2.637 56 R HA 0.710 5.050 4.340 -0.001 0.000 0.291 56 R C -1.144 175.185 176.300 0.048 0.000 0.963 56 R CA -0.756 55.412 56.100 0.114 0.000 0.901 56 R CB 1.243 31.583 30.300 0.068 0.000 1.160 56 R HN 0.319 nan 8.270 nan 0.000 0.457 57 L N 1.448 122.694 121.223 0.037 0.000 2.408 57 L HA 0.494 4.834 4.340 -0.001 0.000 0.268 57 L C -0.916 175.951 176.870 -0.005 0.000 0.986 57 L CA -0.276 54.568 54.840 0.008 0.000 0.820 57 L CB 2.233 44.295 42.059 0.005 0.000 1.303 57 L HN 0.549 nan 8.230 nan 0.000 0.411 58 Q N 1.973 121.759 119.800 -0.022 0.000 2.372 58 Q HA 0.748 5.088 4.340 -0.001 0.000 0.273 58 Q C -1.594 174.378 176.000 -0.047 0.000 1.078 58 Q CA -0.795 54.987 55.803 -0.035 0.000 0.806 58 Q CB 3.388 32.088 28.738 -0.063 0.000 1.332 58 Q HN 0.338 nan 8.270 nan 0.000 0.435 59 V N 3.954 123.844 119.914 -0.040 0.000 2.380 59 V HA 0.374 4.494 4.120 -0.001 0.000 0.286 59 V C -0.791 175.295 176.094 -0.015 0.000 1.015 59 V CA -0.493 61.783 62.300 -0.040 0.000 0.834 59 V CB 1.252 33.047 31.823 -0.046 0.000 1.009 59 V HN 0.600 nan 8.190 nan 0.000 0.428 60 L N 5.595 126.771 121.223 -0.077 0.000 2.272 60 L HA 0.598 4.938 4.340 -0.001 0.000 0.289 60 L C 0.002 176.881 176.870 0.015 0.000 1.032 60 L CA -0.578 54.181 54.840 -0.135 0.000 0.810 60 L CB 1.430 43.231 42.059 -0.430 0.000 1.205 60 L HN 0.661 nan 8.230 nan 0.000 0.422 61 D N 0.551 121.040 120.400 0.148 0.000 2.564 61 D HA 0.125 4.765 4.640 -0.001 0.000 0.273 61 D C 0.309 176.688 176.300 0.132 0.000 1.192 61 D CA -0.630 53.441 54.000 0.119 0.000 1.080 61 D CB 0.765 41.637 40.800 0.120 0.000 1.160 61 D HN 0.289 nan 8.370 nan 0.000 0.607 62 D N -1.371 119.052 120.400 0.039 0.000 2.178 62 D HA -0.133 4.507 4.640 -0.001 0.000 0.202 62 D C 1.729 178.067 176.300 0.063 0.000 0.974 62 D CA 0.967 54.975 54.000 0.015 0.000 0.841 62 D CB -0.120 40.639 40.800 -0.068 0.000 0.953 62 D HN 0.398 nan 8.370 nan 0.000 0.478 63 H N -0.203 118.934 119.070 0.111 0.000 2.353 63 H HA -0.147 4.409 4.556 -0.001 0.000 0.300 63 H C 1.983 177.352 175.328 0.068 0.000 1.090 63 H CA 0.927 57.031 56.048 0.094 0.000 1.327 63 H CB -0.656 29.186 29.762 0.134 0.000 1.383 63 H HN 0.307 nan 8.280 nan 0.000 0.508 64 Y N 1.871 122.222 120.300 0.084 0.000 2.097 64 Y HA -0.235 4.315 4.550 -0.001 0.000 0.282 64 Y C 2.666 178.520 175.900 -0.077 0.000 1.152 64 Y CA 1.715 59.735 58.100 -0.134 0.000 1.136 64 Y CB -0.096 38.199 38.460 -0.275 0.000 0.975 64 Y HN -0.041 nan 8.280 nan 0.000 0.498 65 R N 0.066 120.640 120.500 0.124 0.000 2.115 65 R HA -0.143 4.197 4.340 -0.001 0.000 0.230 65 R C 1.754 178.033 176.300 -0.035 0.000 1.111 65 R CA 1.361 57.476 56.100 0.024 0.000 0.976 65 R CB -0.292 30.066 30.300 0.096 0.000 0.870 65 R HN 0.437 nan 8.270 nan 0.000 0.445 66 D N 0.118 120.522 120.400 0.006 0.000 2.117 66 D HA -0.116 4.524 4.640 -0.001 0.000 0.197 66 D C 1.966 178.248 176.300 -0.029 0.000 0.987 66 D CA 1.042 55.047 54.000 0.009 0.000 0.829 66 D CB -0.156 40.682 40.800 0.063 0.000 0.961 66 D HN -0.008 nan 8.370 nan 0.000 0.460 67 V N 1.222 121.096 119.914 -0.066 0.000 2.343 67 V HA -0.203 3.917 4.120 -0.001 0.000 0.247 67 V C 2.460 178.478 176.094 -0.126 0.000 1.051 67 V CA 0.982 63.222 62.300 -0.099 0.000 1.036 67 V CB -0.421 31.305 31.823 -0.161 0.000 0.654 67 V HN 0.135 nan 8.190 nan 0.000 0.451 68 L N 0.615 121.700 121.223 -0.230 0.000 2.042 68 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 68 L C 2.398 179.200 176.870 -0.114 0.000 1.076 68 L CA 2.249 56.954 54.840 -0.224 0.000 0.749 68 L CB -0.869 40.993 42.059 -0.328 0.000 0.893 68 L HN 0.291 nan 8.230 nan 0.000 0.432 69 K N -0.588 119.764 120.400 -0.081 0.000 2.097 69 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 69 K C 1.938 178.520 176.600 -0.030 0.000 1.049 69 K CA 1.767 58.028 56.287 -0.044 0.000 0.933 69 K CB -0.084 32.401 32.500 -0.025 0.000 0.717 69 K HN 0.507 nan 8.250 nan 0.000 0.442 70 E N 0.172 120.358 120.200 -0.024 0.000 2.047 70 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 70 E C 2.085 178.683 176.600 -0.005 0.000 0.987 70 E CA 1.598 57.995 56.400 -0.004 0.000 0.799 70 E CB -0.062 29.646 29.700 0.013 0.000 0.752 70 E HN 0.337 nan 8.360 nan 0.000 0.449 71 M N 0.603 120.198 119.600 -0.008 0.000 2.117 71 M HA -0.186 4.293 4.480 -0.001 0.000 0.262 71 M C 2.120 178.395 176.300 -0.042 0.000 1.065 71 M CA 1.493 56.783 55.300 -0.017 0.000 1.114 71 M CB -0.161 32.429 32.600 -0.016 0.000 1.361 71 M HN -0.059 nan 8.290 nan 0.000 0.408 72 K N 0.245 120.617 120.400 -0.047 0.000 2.148 72 K HA -0.066 4.254 4.320 -0.001 0.000 0.204 72 K C 2.113 178.696 176.600 -0.029 0.000 1.050 72 K CA 1.280 57.541 56.287 -0.043 0.000 0.942 72 K CB -0.237 32.237 32.500 -0.043 0.000 0.724 72 K HN 0.304 nan 8.250 nan 0.000 0.446 73 A N 1.979 124.785 122.820 -0.023 0.000 1.902 73 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 73 A C 1.870 179.444 177.584 -0.018 0.000 1.181 73 A CA 1.533 53.561 52.037 -0.015 0.000 0.623 73 A CB -0.244 18.750 19.000 -0.009 0.000 0.818 73 A HN 0.191 nan 8.150 nan 0.000 0.443 74 K N -0.355 120.031 120.400 -0.024 0.000 2.057 74 K HA 0.016 4.336 4.320 -0.001 0.000 0.206 74 K C 2.295 178.872 176.600 -0.038 0.000 1.050 74 K CA 0.998 57.266 56.287 -0.032 0.000 0.935 74 K CB -0.336 32.137 32.500 -0.044 0.000 0.715 74 K HN 0.411 nan 8.250 nan 0.000 0.439 75 A N 1.301 124.096 122.820 -0.041 0.000 1.978 75 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 75 A C 2.121 179.694 177.584 -0.018 0.000 1.170 75 A CA 1.774 53.790 52.037 -0.034 0.000 0.636 75 A CB -0.546 18.436 19.000 -0.031 0.000 0.810 75 A HN 0.176 nan 8.150 nan 0.000 0.448 76 S N -0.418 115.273 115.700 -0.015 0.000 2.469 76 S HA -0.116 4.353 4.470 -0.001 0.000 0.238 76 S C 1.948 176.544 174.600 -0.007 0.000 0.998 76 S CA 1.666 59.862 58.200 -0.007 0.000 0.957 76 S CB -0.501 62.695 63.200 -0.006 0.000 0.764 76 S HN 0.921 nan 8.310 nan 0.000 0.514 77 T N -0.959 113.587 114.554 -0.013 0.000 3.100 77 T HA 0.199 4.548 4.350 -0.001 0.000 0.253 77 T C 0.500 175.193 174.700 -0.013 0.000 1.118 77 T CA -0.102 61.991 62.100 -0.012 0.000 1.058 77 T CB -0.241 68.617 68.868 -0.015 0.000 0.953 77 T HN 0.020 nan 8.240 nan 0.000 0.515 78 V N 1.837 121.742 119.914 -0.015 0.000 2.546 78 V HA 0.424 4.544 4.120 -0.001 0.000 0.284 78 V C 0.056 176.147 176.094 -0.005 0.000 1.050 78 V CA -0.808 61.483 62.300 -0.016 0.000 0.981 78 V CB 1.293 33.102 31.823 -0.024 0.000 0.990 78 V HN 0.395 nan 8.190 nan 0.000 0.474 79 K N 3.404 123.802 120.400 -0.004 0.000 2.413 79 K HA 0.764 5.084 4.320 -0.001 0.000 0.257 79 K C -0.776 175.827 176.600 0.004 0.000 0.946 79 K CA -0.420 55.869 56.287 0.004 0.000 0.823 79 K CB 1.591 34.094 32.500 0.005 0.000 1.109 79 K HN 0.835 nan 8.250 nan 0.000 0.427 80 A N 4.099 126.925 122.820 0.011 0.000 2.350 80 A HA 0.482 4.801 4.320 -0.001 0.000 0.324 80 A C -1.114 176.485 177.584 0.025 0.000 1.118 80 A CA -0.937 51.107 52.037 0.012 0.000 0.783 80 A CB 0.892 19.896 19.000 0.006 0.000 1.236 80 A HN 0.824 nan 8.150 nan 0.000 0.457 81 K N 1.469 121.886 120.400 0.029 0.000 2.098 81 K HA 0.630 4.950 4.320 -0.001 0.000 0.261 81 K C -1.125 175.499 176.600 0.041 0.000 0.987 81 K CA -0.677 55.629 56.287 0.032 0.000 0.916 81 K CB 1.341 33.857 32.500 0.028 0.000 1.039 81 K HN 0.407 nan 8.250 nan 0.000 0.455 82 L N 3.362 124.605 121.223 0.033 0.000 2.281 82 L HA 0.224 4.564 4.340 -0.001 0.000 0.285 82 L C -0.766 176.085 176.870 -0.031 0.000 1.074 82 L CA -0.610 54.244 54.840 0.024 0.000 0.817 82 L CB 0.573 42.655 42.059 0.039 0.000 1.168 82 L HN 0.640 nan 8.230 nan 0.000 0.434 83 L N 3.733 124.927 121.223 -0.047 0.000 2.464 83 L HA 0.354 4.693 4.340 -0.001 0.000 0.264 83 L C 0.587 177.349 176.870 -0.180 0.000 1.199 83 L CA 0.557 55.347 54.840 -0.084 0.000 0.818 83 L CB 1.125 43.144 42.059 -0.067 0.000 1.102 83 L HN 0.879 nan 8.230 nan 0.000 0.473 84 S N 0.910 116.513 115.700 -0.160 0.000 2.632 84 S HA 0.298 4.768 4.470 -0.001 0.000 0.271 84 S C 1.222 175.678 174.600 -0.239 0.000 1.260 84 S CA -0.727 57.356 58.200 -0.196 0.000 1.010 84 S CB 1.146 64.271 63.200 -0.125 0.000 0.965 84 S HN 0.346 nan 8.310 nan 0.000 0.534 85 V N 2.180 121.919 119.914 -0.293 0.000 2.282 85 V HA -0.219 3.901 4.120 -0.001 0.000 0.249 85 V C 2.883 178.860 176.094 -0.195 0.000 1.057 85 V CA 2.311 64.423 62.300 -0.313 0.000 1.032 85 V CB -1.267 30.300 31.823 -0.426 0.000 0.645 85 V HN 1.006 nan 8.190 nan 0.000 0.447 86 E N 0.556 120.672 120.200 -0.141 0.000 2.077 86 E HA -0.276 4.073 4.350 -0.001 0.000 0.193 86 E C 1.940 178.476 176.600 -0.108 0.000 0.989 86 E CA 1.639 57.977 56.400 -0.102 0.000 0.800 86 E CB -0.452 29.205 29.700 -0.072 0.000 0.746 86 E HN 0.728 nan 8.360 nan 0.000 0.452 87 E N 1.344 121.473 120.200 -0.118 0.000 2.051 87 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 87 E C 2.205 178.706 176.600 -0.166 0.000 0.991 87 E CA 1.232 57.557 56.400 -0.125 0.000 0.799 87 E CB -0.205 29.426 29.700 -0.114 0.000 0.748 87 E HN 0.386 nan 8.360 nan 0.000 0.449 88 A N 0.777 123.491 122.820 -0.177 0.000 1.933 88 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 88 A C 2.406 179.896 177.584 -0.157 0.000 1.175 88 A CA 1.203 53.126 52.037 -0.189 0.000 0.628 88 A CB -0.830 18.071 19.000 -0.165 0.000 0.814 88 A HN 0.367 nan 8.150 nan 0.000 0.444 89 C N -0.288 118.936 119.300 -0.126 0.000 2.425 89 C HA -0.039 4.420 4.460 -0.001 0.000 0.277 89 C C 2.492 177.430 174.990 -0.087 0.000 1.280 89 C CA 1.104 60.067 59.018 -0.091 0.000 1.744 89 C CB -0.714 26.978 27.740 -0.080 0.000 1.989 89 C HN 0.480 nan 8.230 nan 0.000 0.491 90 K N 0.953 121.297 120.400 -0.093 0.000 2.442 90 K HA 0.088 4.407 4.320 -0.001 0.000 0.198 90 K C 1.418 177.983 176.600 -0.059 0.000 1.042 90 K CA 0.800 57.050 56.287 -0.062 0.000 0.958 90 K CB -0.366 32.099 32.500 -0.059 0.000 0.766 90 K HN 0.551 nan 8.250 nan 0.000 0.474 91 L N 0.794 121.931 121.223 -0.143 0.000 2.592 91 L HA 0.038 4.377 4.340 -0.001 0.000 0.227 91 L C 0.323 177.105 176.870 -0.147 0.000 1.127 91 L CA 0.091 54.804 54.840 -0.212 0.000 0.884 91 L CB -0.089 41.710 42.059 -0.434 0.000 1.065 91 L HN -0.118 nan 8.230 nan 0.000 0.457 92 T N 1.828 116.322 114.554 -0.100 0.000 2.794 92 T HA 0.204 4.554 4.350 -0.001 0.000 0.296 92 T C -2.300 172.310 174.700 -0.149 0.000 0.949 92 T CA -1.079 60.961 62.100 -0.100 0.000 1.101 92 T CB 1.015 69.835 68.868 -0.080 0.000 0.905 92 T HN -0.143 nan 8.240 nan 0.000 0.516 93 P HA 0.109 nan 4.420 nan 0.000 0.265 93 P C -1.860 175.190 177.300 -0.417 0.000 1.193 93 P CA -1.229 61.668 63.100 -0.338 0.000 0.765 93 P CB 0.249 31.853 31.700 -0.161 0.000 0.823 94 P HA -0.173 nan 4.420 nan 0.000 0.216 94 P C 0.220 177.187 177.300 -0.556 0.000 1.150 94 P CA 1.730 64.490 63.100 -0.565 0.000 0.843 94 P CB -0.126 31.203 31.700 -0.619 0.000 0.787 95 H N -2.570 116.373 119.070 -0.210 0.000 2.469 95 H HA 0.298 4.854 4.556 -0.001 0.000 0.286 95 H C 0.389 175.638 175.328 -0.131 0.000 1.106 95 H CA -0.331 55.634 56.048 -0.138 0.000 1.055 95 H CB -0.210 29.486 29.762 -0.111 0.000 1.618 95 H HN -0.037 nan 8.280 nan 0.000 0.559 96 S N 1.232 116.880 115.700 -0.086 0.000 2.568 96 S HA 0.343 4.813 4.470 -0.001 0.000 0.282 96 S C 0.820 175.370 174.600 -0.083 0.000 1.338 96 S CA -0.449 57.692 58.200 -0.099 0.000 1.045 96 S CB 0.208 63.345 63.200 -0.106 0.000 0.873 96 S HN 0.558 nan 8.310 nan 0.000 0.516 97 A N 4.447 127.199 122.820 -0.114 0.000 2.598 97 A HA 0.154 4.473 4.320 -0.001 0.000 0.239 97 A C 0.594 178.158 177.584 -0.033 0.000 1.032 97 A CA 0.251 52.251 52.037 -0.062 0.000 0.760 97 A CB -0.362 18.603 19.000 -0.059 0.000 0.946 97 A HN 0.870 nan 8.150 nan 0.000 0.512 98 K N 2.490 122.863 120.400 -0.044 0.000 2.258 98 K HA 0.362 4.682 4.320 -0.001 0.000 0.264 98 K C 0.355 176.859 176.600 -0.159 0.000 1.007 98 K CA 0.082 56.307 56.287 -0.103 0.000 0.941 98 K CB 0.565 33.008 32.500 -0.095 0.000 0.966 98 K HN 0.460 nan 8.250 nan 0.000 0.480 99 S N 0.665 116.155 115.700 -0.351 0.000 2.585 99 S HA 0.055 4.525 4.470 -0.001 0.000 0.273 99 S C 0.492 174.856 174.600 -0.394 0.000 1.339 99 S CA -0.524 57.417 58.200 -0.431 0.000 1.028 99 S CB 0.563 63.157 63.200 -1.009 0.000 0.906 99 S HN 0.696 nan 8.310 nan 0.000 0.528 100 K N 2.119 122.244 120.400 -0.458 0.000 2.487 100 K HA 0.076 4.395 4.320 -0.001 0.000 0.192 100 K C -0.317 175.841 176.600 -0.736 0.000 1.027 100 K CA 0.600 56.533 56.287 -0.590 0.000 1.054 100 K CB -0.040 32.031 32.500 -0.715 0.000 0.824 100 K HN 0.573 nan 8.250 nan 0.000 0.510 101 F N 0.603 120.389 119.950 -0.272 0.000 2.925 101 F HA 0.261 4.788 4.527 -0.001 0.000 0.302 101 F C 1.009 176.746 175.800 -0.104 0.000 1.189 101 F CA -0.633 57.233 58.000 -0.224 0.000 1.346 101 F CB 0.574 39.313 39.000 -0.434 0.000 0.954 101 F HN 0.056 nan 8.300 nan 0.000 0.506 102 G N 0.903 109.692 108.800 -0.020 0.000 2.212 102 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.255 102 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.255 102 G C -0.468 174.537 174.900 0.174 0.000 1.062 102 G CA 0.241 45.380 45.100 0.064 0.000 0.815 102 G HN 0.659 nan 8.290 nan 0.000 0.497 103 Y N -3.165 117.131 120.300 -0.007 0.000 2.620 103 Y HA 0.686 5.236 4.550 -0.001 0.000 0.331 103 Y C 0.227 176.127 175.900 -0.001 0.000 1.173 103 Y CA -0.969 57.131 58.100 -0.001 0.000 1.076 103 Y CB 0.417 38.885 38.460 0.012 0.000 1.336 103 Y HN 0.771 nan 8.280 nan 0.000 0.459 104 G N 0.213 109.082 108.800 0.115 0.000 3.108 104 G HA2 0.560 4.519 3.960 -0.001 0.000 0.268 104 G HA3 0.560 4.519 3.960 -0.001 0.000 0.268 104 G C 0.348 175.289 174.900 0.069 0.000 1.361 104 G CA -0.787 44.321 45.100 0.014 0.000 1.047 104 G HN 1.293 nan 8.290 nan 0.000 0.540 105 A N -0.391 122.418 122.820 -0.018 0.000 1.948 105 A HA -0.053 4.267 4.320 -0.001 0.000 0.220 105 A C 2.303 179.847 177.584 -0.067 0.000 1.177 105 A CA 1.905 53.912 52.037 -0.050 0.000 0.636 105 A CB -0.336 18.586 19.000 -0.131 0.000 0.815 105 A HN 0.398 nan 8.150 nan 0.000 0.449 106 K N 0.289 120.641 120.400 -0.080 0.000 2.057 106 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 106 K C 1.464 178.046 176.600 -0.030 0.000 1.050 106 K CA 1.374 57.611 56.287 -0.083 0.000 0.935 106 K CB -0.624 31.823 32.500 -0.088 0.000 0.715 106 K HN 0.541 nan 8.250 nan 0.000 0.439 107 D N 0.699 121.113 120.400 0.023 0.000 2.144 107 D HA -0.113 4.526 4.640 -0.001 0.000 0.199 107 D C 2.042 178.352 176.300 0.016 0.000 0.984 107 D CA 0.851 54.874 54.000 0.039 0.000 0.834 107 D CB -0.034 40.837 40.800 0.118 0.000 0.955 107 D HN -0.089 nan 8.370 nan 0.000 0.465 108 V N 1.338 121.285 119.914 0.055 0.000 2.307 108 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 108 V C 2.484 178.563 176.094 -0.026 0.000 1.045 108 V CA 1.457 63.772 62.300 0.024 0.000 1.024 108 V CB -0.371 31.497 31.823 0.076 0.000 0.651 108 V HN 0.115 nan 8.190 nan 0.000 0.449 109 R N 0.487 120.962 120.500 -0.042 0.000 2.120 109 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 109 R C 1.676 177.948 176.300 -0.047 0.000 1.123 109 R CA 1.283 57.348 56.100 -0.059 0.000 0.975 109 R CB -0.316 29.929 30.300 -0.091 0.000 0.866 109 R HN 0.525 nan 8.270 nan 0.000 0.446 110 N N 0.837 119.512 118.700 -0.041 0.000 2.336 110 N HA 0.074 4.813 4.740 -0.001 0.000 0.189 110 N C 0.089 175.578 175.510 -0.035 0.000 1.113 110 N CA 0.239 53.268 53.050 -0.035 0.000 0.858 110 N CB 0.377 38.845 38.487 -0.031 0.000 0.970 110 N HN 0.133 nan 8.380 nan 0.000 0.471 111 L N 0.975 122.173 121.223 -0.042 0.000 3.634 111 L HA -0.210 4.130 4.340 -0.001 0.000 0.423 111 L C 0.089 176.931 176.870 -0.046 0.000 1.253 111 L CA -0.061 54.751 54.840 -0.046 0.000 0.885 111 L CB -2.597 39.438 42.059 -0.040 0.000 1.789 111 L HN 0.137 nan 8.230 nan 0.000 0.904 112 S N -1.357 114.311 115.700 -0.052 0.000 2.562 112 S HA 0.335 4.804 4.470 -0.001 0.000 0.281 112 S C 1.483 176.042 174.600 -0.067 0.000 1.333 112 S CA -0.167 58.002 58.200 -0.051 0.000 1.052 112 S CB 1.805 64.979 63.200 -0.043 0.000 0.884 112 S HN 0.493 nan 8.310 nan 0.000 0.506 113 S N 2.742 118.412 115.700 -0.049 0.000 2.374 113 S HA -0.275 4.195 4.470 -0.001 0.000 0.227 113 S C 1.704 176.264 174.600 -0.066 0.000 1.037 113 S CA 1.362 59.535 58.200 -0.046 0.000 1.024 113 S CB -0.702 62.479 63.200 -0.033 0.000 0.861 113 S HN 0.858 nan 8.310 nan 0.000 0.456 114 K N 1.815 122.168 120.400 -0.078 0.000 2.009 114 K HA -0.082 4.238 4.320 -0.001 0.000 0.210 114 K C 2.406 178.844 176.600 -0.272 0.000 1.049 114 K CA 1.365 57.590 56.287 -0.103 0.000 0.929 114 K CB -0.722 31.745 32.500 -0.055 0.000 0.714 114 K HN 0.439 nan 8.250 nan 0.000 0.440 115 A N 0.530 123.095 122.820 -0.426 0.000 1.877 115 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 115 A C 2.267 179.608 177.584 -0.405 0.000 1.186 115 A CA 1.748 53.285 52.037 -0.833 0.000 0.620 115 A CB -0.712 17.963 19.000 -0.541 0.000 0.822 115 A HN 0.197 nan 8.150 nan 0.000 0.443 116 V N 1.066 120.869 119.914 -0.186 0.000 2.407 116 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 116 V C 2.286 178.425 176.094 0.074 0.000 1.055 116 V CA 2.051 64.317 62.300 -0.056 0.000 1.049 116 V CB -0.982 30.844 31.823 0.006 0.000 0.662 116 V HN 0.540 nan 8.190 nan 0.000 0.455 117 N N -0.557 118.159 118.700 0.027 0.000 2.142 117 N HA -0.178 4.561 4.740 -0.001 0.000 0.186 117 N C 1.899 177.446 175.510 0.062 0.000 1.023 117 N CA 1.539 54.625 53.050 0.060 0.000 0.852 117 N CB -0.503 37.988 38.487 0.008 0.000 0.998 117 N HN 0.647 nan 8.380 nan 0.000 0.424 118 H N 0.860 119.876 119.070 -0.090 0.000 2.389 118 H HA 0.050 4.606 4.556 -0.001 0.000 0.299 118 H C 2.101 177.418 175.328 -0.018 0.000 1.081 118 H CA 0.864 56.875 56.048 -0.063 0.000 1.345 118 H CB 0.058 29.797 29.762 -0.038 0.000 1.393 118 H HN 0.135 nan 8.280 nan 0.000 0.520 119 I N 0.272 120.779 120.570 -0.105 0.000 2.179 119 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 119 I C 2.325 178.368 176.117 -0.124 0.000 1.088 119 I CA 1.457 62.679 61.300 -0.130 0.000 1.357 119 I CB -0.410 37.512 38.000 -0.130 0.000 1.051 119 I HN 0.322 nan 8.210 nan 0.000 0.409 120 H N 0.046 119.075 119.070 -0.068 0.000 2.387 120 H HA -0.164 4.391 4.556 -0.000 0.000 0.299 120 H C 2.536 177.872 175.328 0.013 0.000 1.099 120 H CA 1.979 58.020 56.048 -0.012 0.000 1.315 120 H CB -0.029 29.712 29.762 -0.035 0.000 1.380 120 H HN 0.372 nan 8.280 nan 0.000 0.513 121 S N -0.212 115.510 115.700 0.037 0.000 2.402 121 S HA -0.112 4.357 4.470 -0.001 0.000 0.229 121 S C 2.221 176.760 174.600 -0.101 0.000 1.021 121 S CA 1.131 59.307 58.200 -0.041 0.000 0.974 121 S CB -0.608 62.535 63.200 -0.096 0.000 0.800 121 S HN 0.165 nan 8.310 nan 0.000 0.484 122 V N 0.736 120.536 119.914 -0.190 0.000 2.379 122 V HA -0.088 4.031 4.120 -0.001 0.000 0.245 122 V C 2.233 178.318 176.094 -0.014 0.000 1.044 122 V CA 1.613 63.818 62.300 -0.158 0.000 1.036 122 V CB -1.080 30.628 31.823 -0.192 0.000 0.664 122 V HN 0.699 nan 8.190 nan 0.000 0.453 123 W N 1.562 122.786 121.300 -0.127 0.000 2.333 123 W HA -0.254 4.405 4.660 -0.001 0.000 0.316 123 W C 2.526 179.012 176.519 -0.055 0.000 1.215 123 W CA 2.413 59.708 57.345 -0.083 0.000 1.278 123 W CB -0.153 29.255 29.460 -0.087 0.000 1.154 123 W HN 0.235 nan 8.180 nan 0.000 0.486 124 K N 0.540 120.997 120.400 0.096 0.000 2.063 124 K HA -0.277 4.043 4.320 -0.001 0.000 0.208 124 K C 1.736 178.276 176.600 -0.099 0.000 1.048 124 K CA 2.297 58.583 56.287 -0.002 0.000 0.928 124 K CB -0.617 31.917 32.500 0.056 0.000 0.713 124 K HN 0.024 nan 8.250 nan 0.000 0.442 125 D N 0.180 120.525 120.400 -0.092 0.000 2.178 125 D HA -0.130 4.509 4.640 -0.001 0.000 0.201 125 D C 1.944 178.155 176.300 -0.149 0.000 0.980 125 D CA 0.866 54.805 54.000 -0.103 0.000 0.842 125 D CB 0.096 40.842 40.800 -0.090 0.000 0.948 125 D HN 0.221 nan 8.370 nan 0.000 0.472 126 L N -0.126 120.966 121.223 -0.219 0.000 2.056 126 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 126 L C 2.435 179.124 176.870 -0.303 0.000 1.078 126 L CA 0.664 55.336 54.840 -0.280 0.000 0.749 126 L CB -0.334 41.482 42.059 -0.406 0.000 0.901 126 L HN 0.210 nan 8.230 nan 0.000 0.433 127 L N -0.681 120.323 121.223 -0.364 0.000 2.141 127 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 127 L C 2.134 178.908 176.870 -0.161 0.000 1.094 127 L CA 1.229 55.897 54.840 -0.287 0.000 0.763 127 L CB -0.354 41.535 42.059 -0.284 0.000 0.908 127 L HN 0.330 nan 8.230 nan 0.000 0.437 128 E N -1.289 118.834 120.200 -0.129 0.000 2.452 128 E HA -0.013 4.337 4.350 -0.001 0.000 0.197 128 E C 0.039 176.595 176.600 -0.074 0.000 1.022 128 E CA 0.019 56.369 56.400 -0.083 0.000 0.890 128 E CB 0.433 30.096 29.700 -0.061 0.000 0.918 128 E HN 0.174 nan 8.360 nan 0.000 0.496 129 D N 0.656 121.003 120.400 -0.089 0.000 2.620 129 D HA 0.056 4.696 4.640 -0.001 0.000 0.252 129 D C -0.152 176.097 176.300 -0.084 0.000 1.207 129 D CA -0.370 53.587 54.000 -0.072 0.000 0.884 129 D CB 1.483 42.245 40.800 -0.062 0.000 1.262 129 D HN -0.044 nan 8.370 nan 0.000 0.552 130 T N 0.409 114.922 114.554 -0.069 0.000 3.228 130 T HA 0.270 4.619 4.350 -0.001 0.000 0.278 130 T C 0.862 175.532 174.700 -0.050 0.000 1.014 130 T CA -0.152 61.906 62.100 -0.070 0.000 0.904 130 T CB 0.139 68.969 68.868 -0.064 0.000 1.110 130 T HN 0.126 nan 8.240 nan 0.000 0.541 131 V N -0.076 119.814 119.914 -0.041 0.000 3.251 131 V HA 0.199 4.318 4.120 -0.001 0.000 0.239 131 V C 0.939 177.024 176.094 -0.016 0.000 1.332 131 V CA 0.169 62.454 62.300 -0.025 0.000 1.224 131 V CB 0.159 31.970 31.823 -0.020 0.000 1.004 131 V HN 0.472 nan 8.190 nan 0.000 0.464 132 T N 4.094 118.637 114.554 -0.019 0.000 2.784 132 T HA 0.202 4.552 4.350 -0.001 0.000 0.291 132 T C -2.431 172.269 174.700 -0.000 0.000 0.942 132 T CA -0.537 61.560 62.100 -0.004 0.000 1.161 132 T CB 0.612 69.476 68.868 -0.006 0.000 0.885 132 T HN 0.163 nan 8.240 nan 0.000 0.534 133 P HA 0.121 nan 4.420 nan 0.000 0.264 133 P C -0.169 177.137 177.300 0.009 0.000 1.183 133 P CA -0.004 63.115 63.100 0.031 0.000 0.763 133 P CB 0.353 32.124 31.700 0.117 0.000 0.807 134 I N 2.381 122.937 120.570 -0.023 0.000 2.396 134 I HA 0.153 4.323 4.170 -0.001 0.000 0.292 134 I C 0.927 177.032 176.117 -0.020 0.000 0.999 134 I CA -0.478 60.813 61.300 -0.016 0.000 1.310 134 I CB 0.890 38.870 38.000 -0.034 0.000 1.404 134 I HN 0.328 nan 8.210 nan 0.000 0.496 135 D N 4.216 124.618 120.400 0.003 0.000 2.399 135 D HA 0.222 4.861 4.640 -0.001 0.000 0.241 135 D C -0.390 175.875 176.300 -0.058 0.000 1.133 135 D CA 0.272 54.259 54.000 -0.021 0.000 0.890 135 D CB 0.832 41.632 40.800 0.001 0.000 1.201 135 D HN 0.633 nan 8.370 nan 0.000 0.432 136 T N -0.851 113.638 114.554 -0.108 0.000 2.903 136 T HA 0.579 4.929 4.350 -0.001 0.000 0.299 136 T C -0.444 174.094 174.700 -0.271 0.000 1.093 136 T CA -0.982 61.009 62.100 -0.182 0.000 1.002 136 T CB 1.531 70.321 68.868 -0.130 0.000 1.127 136 T HN 0.224 nan 8.240 nan 0.000 0.488 137 T N 2.242 116.471 114.554 -0.542 0.000 2.867 137 T HA 0.627 4.977 4.350 -0.001 0.000 0.282 137 T C -0.475 173.962 174.700 -0.438 0.000 1.000 137 T CA -0.641 61.122 62.100 -0.562 0.000 1.042 137 T CB 0.814 69.147 68.868 -0.892 0.000 0.973 137 T HN 0.737 nan 8.240 nan 0.000 0.465 138 I N 3.875 124.348 120.570 -0.161 0.000 2.406 138 I HA 0.551 4.721 4.170 -0.001 0.000 0.290 138 I C -1.014 175.134 176.117 0.052 0.000 0.999 138 I CA -0.826 60.469 61.300 -0.009 0.000 1.124 138 I CB 0.744 38.775 38.000 0.051 0.000 1.289 138 I HN 0.452 nan 8.210 nan 0.000 0.441 139 M N 6.183 125.862 119.600 0.133 0.000 2.593 139 M HA 0.539 5.018 4.480 -0.001 0.000 0.290 139 M C -0.735 175.626 176.300 0.102 0.000 1.244 139 M CA -0.708 54.671 55.300 0.132 0.000 0.857 139 M CB 2.019 34.750 32.600 0.217 0.000 1.738 139 M HN 0.593 nan 8.290 nan 0.000 0.461 140 A N 1.847 124.708 122.820 0.068 0.000 2.274 140 A HA 0.531 4.851 4.320 -0.001 0.000 0.309 140 A C -0.286 177.328 177.584 0.051 0.000 1.226 140 A CA -0.564 51.504 52.037 0.051 0.000 0.853 140 A CB 0.386 19.404 19.000 0.030 0.000 1.146 140 A HN 0.773 nan 8.150 nan 0.000 0.518 141 K N 1.880 122.312 120.400 0.052 0.000 2.270 141 K HA 0.133 4.453 4.320 -0.001 0.000 0.276 141 K C -0.603 175.994 176.600 -0.005 0.000 1.023 141 K CA 0.078 56.380 56.287 0.025 0.000 0.955 141 K CB 0.653 33.175 32.500 0.035 0.000 0.975 141 K HN 0.763 nan 8.250 nan 0.000 0.471 142 N N 2.692 121.358 118.700 -0.057 0.000 2.527 142 N HA 0.095 4.835 4.740 -0.001 0.000 0.236 142 N C -1.228 174.139 175.510 -0.239 0.000 0.999 142 N CA -0.298 52.678 53.050 -0.123 0.000 0.935 142 N CB 0.921 39.337 38.487 -0.118 0.000 1.132 142 N HN 0.392 nan 8.380 nan 0.000 0.511 143 E N 1.017 121.045 120.200 -0.287 0.000 2.288 143 E HA 0.415 4.765 4.350 -0.001 0.000 0.268 143 E C -0.857 175.251 176.600 -0.820 0.000 0.885 143 E CA -0.948 55.144 56.400 -0.513 0.000 0.767 143 E CB 2.597 32.043 29.700 -0.423 0.000 1.220 143 E HN 0.088 nan 8.360 nan 0.000 0.427 144 V N 3.089 122.406 119.914 -0.996 0.000 2.481 144 V HA 0.486 4.606 4.120 -0.001 0.000 0.286 144 V C -0.702 174.703 176.094 -1.149 0.000 1.042 144 V CA -0.154 61.575 62.300 -0.951 0.000 0.928 144 V CB 0.180 31.608 31.823 -0.659 0.000 0.986 144 V HN 0.521 nan 8.190 nan 0.000 0.462 145 F N 1.823 121.440 119.950 -0.555 0.000 2.754 145 F HA 0.628 5.155 4.527 0.000 0.000 0.320 145 F C -0.080 175.587 175.800 -0.223 0.000 1.156 145 F CA -0.819 56.956 58.000 -0.374 0.000 0.950 145 F CB 1.274 40.057 39.000 -0.361 0.000 1.388 145 F HN 0.533 nan 8.300 nan 0.000 0.485 146 C N 2.626 122.078 119.300 0.255 0.000 2.382 146 C HA 0.824 5.284 4.460 -0.001 0.000 0.327 146 C C 0.095 175.313 174.990 0.380 0.000 1.250 146 C CA -0.643 58.540 59.018 0.275 0.000 1.707 146 C CB 0.060 27.900 27.740 0.167 0.000 2.272 146 C HN 0.749 nan 8.230 nan 0.000 0.506 147 V N 4.446 124.587 119.914 0.377 0.000 3.484 147 V HA 0.399 4.519 4.120 -0.001 0.000 0.304 147 V C 0.128 176.292 176.094 0.115 0.000 1.116 147 V CA 0.316 62.748 62.300 0.220 0.000 1.187 147 V CB -0.038 31.841 31.823 0.093 0.000 1.062 147 V HN 1.350 nan 8.190 nan 0.000 0.489 155 K N 2.625 123.053 120.400 0.048 0.000 2.270 155 K HA 0.301 4.621 4.320 -0.001 0.000 0.276 155 K C -2.061 174.590 176.600 0.084 0.000 1.023 155 K CA -1.383 54.906 56.287 0.003 0.000 0.955 155 K CB 0.404 32.802 32.500 -0.170 0.000 0.975 155 K HN 0.261 nan 8.250 nan 0.000 0.471 156 P HA 0.072 nan 4.420 nan 0.000 0.276 156 P C -0.820 176.537 177.300 0.095 0.000 1.244 156 P CA -0.525 62.613 63.100 0.063 0.000 0.801 156 P CB 0.896 32.610 31.700 0.023 0.000 1.006 157 A N 3.260 126.139 122.820 0.100 0.000 2.520 157 A HA 0.096 4.415 4.320 -0.001 0.000 0.235 157 A C 0.694 178.332 177.584 0.090 0.000 1.065 157 A CA 0.044 52.146 52.037 0.108 0.000 0.764 157 A CB -0.259 18.786 19.000 0.076 0.000 1.002 157 A HN 0.487 nan 8.150 nan 0.000 0.502 158 R N -0.049 120.517 120.500 0.111 0.000 2.543 158 R HA 0.496 4.835 4.340 -0.001 0.000 0.268 158 R C -1.105 175.250 176.300 0.091 0.000 1.067 158 R CA -0.719 55.445 56.100 0.107 0.000 1.142 158 R CB 0.398 30.776 30.300 0.129 0.000 1.110 158 R HN 0.491 nan 8.270 nan 0.000 0.549 159 L N 1.715 122.998 121.223 0.100 0.000 2.325 159 L HA 0.473 4.813 4.340 -0.001 0.000 0.278 159 L C -0.511 176.443 176.870 0.139 0.000 1.023 159 L CA -0.577 54.324 54.840 0.102 0.000 0.811 159 L CB 1.357 43.464 42.059 0.079 0.000 1.249 159 L HN 0.466 nan 8.230 nan 0.000 0.431 160 I N 2.616 123.283 120.570 0.162 0.000 2.436 160 I HA 0.597 4.767 4.170 -0.001 0.000 0.289 160 I C -1.115 175.176 176.117 0.290 0.000 1.010 160 I CA -0.348 61.081 61.300 0.215 0.000 1.098 160 I CB 1.790 39.906 38.000 0.192 0.000 1.266 160 I HN 0.208 nan 8.210 nan 0.000 0.434 161 V N 8.974 129.054 119.914 0.276 0.000 2.409 161 V HA 0.594 4.713 4.120 -0.001 0.000 0.291 161 V C -0.709 175.555 176.094 0.282 0.000 1.020 161 V CA -0.466 61.956 62.300 0.203 0.000 0.848 161 V CB 0.999 32.912 31.823 0.151 0.000 0.990 161 V HN 0.589 nan 8.190 nan 0.000 0.430 162 F N 5.158 125.147 119.950 0.063 0.000 2.601 162 F HA 0.941 5.467 4.527 -0.001 0.000 0.309 162 F C -3.065 172.767 175.800 0.054 0.000 1.089 162 F CA -2.810 55.229 58.000 0.064 0.000 0.940 162 F CB 1.734 40.767 39.000 0.055 0.000 1.273 162 F HN 0.287 nan 8.300 nan 0.000 0.450 163 P HA 0.183 nan 4.420 nan 0.000 0.281 163 P C -1.036 176.370 177.300 0.175 0.000 1.281 163 P CA -0.176 62.974 63.100 0.084 0.000 0.811 163 P CB 1.270 33.033 31.700 0.107 0.000 1.154 164 D N -0.691 119.795 120.400 0.144 0.000 2.419 164 D HA -0.070 4.569 4.640 -0.001 0.000 0.236 164 D C 1.350 177.780 176.300 0.217 0.000 1.165 164 D CA -0.222 53.890 54.000 0.187 0.000 0.882 164 D CB 0.265 41.226 40.800 0.268 0.000 1.201 164 D HN 0.113 nan 8.370 nan 0.000 0.443 165 L N 3.183 124.509 121.223 0.172 0.000 2.081 165 L HA -0.022 4.317 4.340 -0.001 0.000 0.212 165 L C 2.006 179.015 176.870 0.231 0.000 1.080 165 L CA 2.568 57.498 54.840 0.150 0.000 0.754 165 L CB -1.044 41.042 42.059 0.045 0.000 0.893 165 L HN 0.637 nan 8.230 nan 0.000 0.433 166 G N -1.287 107.722 108.800 0.348 0.000 2.418 166 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 166 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 166 G C 1.511 176.538 174.900 0.211 0.000 1.158 166 G CA 0.991 46.328 45.100 0.394 0.000 0.771 166 G HN 0.353 nan 8.290 nan 0.000 0.545 167 V N 0.691 120.723 119.914 0.197 0.000 2.427 167 V HA -0.121 3.998 4.120 -0.001 0.000 0.248 167 V C 2.899 179.079 176.094 0.143 0.000 1.051 167 V CA 1.667 64.050 62.300 0.139 0.000 1.048 167 V CB -0.409 31.486 31.823 0.119 0.000 0.666 167 V HN 0.328 nan 8.190 nan 0.000 0.456 168 R N -0.276 120.316 120.500 0.154 0.000 2.096 168 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 168 R C 2.200 178.564 176.300 0.106 0.000 1.127 168 R CA 1.345 57.527 56.100 0.137 0.000 0.968 168 R CB -0.540 29.834 30.300 0.124 0.000 0.861 168 R HN 0.430 nan 8.270 nan 0.000 0.440 169 V N 0.309 120.280 119.914 0.096 0.000 2.427 169 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 169 V C 2.454 178.579 176.094 0.052 0.000 1.051 169 V CA 1.413 63.739 62.300 0.043 0.000 1.048 169 V CB -0.442 31.400 31.823 0.030 0.000 0.666 169 V HN 0.427 nan 8.190 nan 0.000 0.456 170 C N -0.040 119.333 119.300 0.122 0.000 2.422 170 C HA -0.121 4.338 4.460 -0.001 0.000 0.279 170 C C 2.677 177.837 174.990 0.284 0.000 1.305 170 C CA 0.812 59.982 59.018 0.254 0.000 1.757 170 C CB -0.946 26.990 27.740 0.327 0.000 1.962 170 C HN 0.618 nan 8.230 nan 0.000 0.499 171 E N 0.852 121.172 120.200 0.200 0.000 2.051 171 E HA -0.212 4.138 4.350 -0.001 0.000 0.192 171 E C 2.157 178.870 176.600 0.188 0.000 0.991 171 E CA 1.132 57.658 56.400 0.211 0.000 0.799 171 E CB -0.154 29.677 29.700 0.219 0.000 0.748 171 E HN 0.629 nan 8.360 nan 0.000 0.449 172 K N 0.448 120.930 120.400 0.136 0.000 2.032 172 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 172 K C 2.233 178.892 176.600 0.097 0.000 1.048 172 K CA 1.561 57.916 56.287 0.113 0.000 0.927 172 K CB -0.167 32.321 32.500 -0.021 0.000 0.712 172 K HN 0.113 nan 8.250 nan 0.000 0.441 173 M N 0.217 119.831 119.600 0.023 0.000 2.082 173 M HA -0.213 4.266 4.480 -0.001 0.000 0.258 173 M C 2.426 178.763 176.300 0.061 0.000 1.069 173 M CA 1.954 57.204 55.300 -0.083 0.000 1.102 173 M CB -0.374 31.987 32.600 -0.399 0.000 1.336 173 M HN 0.252 nan 8.290 nan 0.000 0.404 174 A N -0.773 122.203 122.820 0.261 0.000 2.021 174 A HA 0.098 4.418 4.320 -0.001 0.000 0.216 174 A C 1.817 179.493 177.584 0.152 0.000 1.163 174 A CA 0.989 53.213 52.037 0.311 0.000 0.676 174 A CB -0.151 19.087 19.000 0.396 0.000 0.818 174 A HN 0.495 nan 8.150 nan 0.000 0.453 175 L N -3.106 118.192 121.223 0.126 0.000 3.039 175 L HA 0.191 4.531 4.340 -0.001 0.000 0.269 175 L C 1.844 178.736 176.870 0.037 0.000 1.169 175 L CA -0.004 54.851 54.840 0.025 0.000 0.986 175 L CB -0.022 42.010 42.059 -0.044 0.000 1.377 175 L HN 0.406 nan 8.230 nan 0.000 0.575 176 Y N 1.733 122.037 120.300 0.007 0.000 2.081 176 Y HA -0.368 4.181 4.550 -0.000 0.000 0.280 176 Y C 2.251 178.171 175.900 0.033 0.000 1.163 176 Y CA 2.360 60.475 58.100 0.025 0.000 1.135 176 Y CB 0.006 38.466 38.460 0.001 0.000 0.970 176 Y HN 0.235 nan 8.280 nan 0.000 0.498 177 D N -0.845 119.570 120.400 0.025 0.000 2.144 177 D HA -0.156 4.484 4.640 -0.001 0.000 0.199 177 D C 2.199 178.435 176.300 -0.107 0.000 0.984 177 D CA 1.321 55.292 54.000 -0.048 0.000 0.834 177 D CB -0.197 40.627 40.800 0.041 0.000 0.955 177 D HN 0.269 nan 8.370 nan 0.000 0.465 178 V N 0.406 120.262 119.914 -0.097 0.000 2.244 178 V HA -0.216 3.904 4.120 -0.001 0.000 0.244 178 V C 2.699 178.689 176.094 -0.173 0.000 1.042 178 V CA 1.796 64.022 62.300 -0.123 0.000 1.006 178 V CB -0.665 31.061 31.823 -0.161 0.000 0.641 178 V HN 0.327 nan 8.190 nan 0.000 0.446 179 V N -2.298 117.488 119.914 -0.214 0.000 2.913 179 V HA -0.112 4.007 4.120 -0.001 0.000 0.260 179 V C 1.997 177.938 176.094 -0.254 0.000 1.098 179 V CA 2.129 64.295 62.300 -0.223 0.000 1.121 179 V CB -0.513 31.195 31.823 -0.192 0.000 0.714 179 V HN 0.458 nan 8.190 nan 0.000 0.487 180 S N 0.157 115.702 115.700 -0.259 0.000 2.478 180 S HA 0.025 4.495 4.470 -0.001 0.000 0.222 180 S C 1.829 176.337 174.600 -0.153 0.000 1.008 180 S CA 1.293 59.365 58.200 -0.215 0.000 0.928 180 S CB 0.107 63.124 63.200 -0.305 0.000 0.781 180 S HN 0.783 nan 8.310 nan 0.000 0.518 181 T N 1.479 115.937 114.554 -0.160 0.000 3.026 181 T HA 0.288 4.638 4.350 -0.001 0.000 0.245 181 T C 1.657 176.256 174.700 -0.169 0.000 1.004 181 T CA -0.167 61.854 62.100 -0.131 0.000 1.069 181 T CB -0.165 68.653 68.868 -0.084 0.000 1.005 181 T HN 0.159 nan 8.240 nan 0.000 0.472 182 L N 2.021 123.141 121.223 -0.172 0.000 1.989 182 L HA -0.034 4.305 4.340 -0.001 0.000 0.211 182 L C -0.988 175.714 176.870 -0.281 0.000 1.071 182 L CA 1.725 56.465 54.840 -0.167 0.000 0.749 182 L CB -0.916 41.095 42.059 -0.081 0.000 0.890 182 L HN 0.123 nan 8.230 nan 0.000 0.431 183 P HA -0.257 nan 4.420 nan 0.000 0.216 183 P C 1.360 178.204 177.300 -0.760 0.000 1.157 183 P CA 1.470 64.109 63.100 -0.768 0.000 0.880 183 P CB -0.182 30.668 31.700 -1.418 0.000 0.791 184 Q N -0.088 119.316 119.800 -0.659 0.000 2.124 184 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 184 Q C 1.975 177.843 176.000 -0.219 0.000 0.977 184 Q CA 1.504 57.118 55.803 -0.316 0.000 0.850 184 Q CB -0.806 27.844 28.738 -0.147 0.000 0.901 184 Q HN 0.093 nan 8.270 nan 0.000 0.429 185 V N -0.061 119.730 119.914 -0.207 0.000 2.379 185 V HA -0.182 3.938 4.120 -0.001 0.000 0.245 185 V C 2.488 178.492 176.094 -0.150 0.000 1.044 185 V CA 1.340 63.556 62.300 -0.141 0.000 1.036 185 V CB -0.372 31.385 31.823 -0.110 0.000 0.664 185 V HN 0.115 nan 8.190 nan 0.000 0.453 186 V N -0.663 119.129 119.914 -0.204 0.000 2.453 186 V HA -0.138 3.982 4.120 -0.001 0.000 0.247 186 V C 1.974 177.892 176.094 -0.292 0.000 1.048 186 V CA 1.924 64.099 62.300 -0.208 0.000 1.049 186 V CB -0.382 31.310 31.823 -0.218 0.000 0.672 186 V HN 0.484 nan 8.190 nan 0.000 0.457 187 M N -1.228 118.136 119.600 -0.393 0.000 2.337 187 M HA 0.388 4.868 4.480 -0.001 0.000 0.256 187 M C 1.422 177.594 176.300 -0.214 0.000 1.075 187 M CA 0.693 55.686 55.300 -0.512 0.000 1.024 187 M CB 0.608 32.767 32.600 -0.736 0.000 1.429 187 M HN 0.413 nan 8.290 nan 0.000 0.497 188 G N 1.769 110.479 108.800 -0.150 0.000 2.596 188 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.295 188 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.295 188 G C 0.820 175.666 174.900 -0.089 0.000 1.240 188 G CA 0.834 45.886 45.100 -0.079 0.000 0.985 188 G HN 0.543 nan 8.290 nan 0.000 0.555 189 S N -0.629 115.041 115.700 -0.050 0.000 2.500 189 S HA 0.051 4.521 4.470 -0.001 0.000 0.239 189 S C 2.171 176.595 174.600 -0.294 0.000 0.989 189 S CA 1.984 60.101 58.200 -0.138 0.000 0.951 189 S CB -0.115 63.091 63.200 0.009 0.000 0.759 189 S HN 1.017 nan 8.310 nan 0.000 0.523 190 S N 0.125 115.778 115.700 -0.079 0.000 2.489 190 S HA 0.126 4.596 4.470 -0.001 0.000 0.228 190 S C 0.246 174.817 174.600 -0.049 0.000 0.995 190 S CA -0.130 58.079 58.200 0.014 0.000 0.934 190 S CB -0.388 62.938 63.200 0.211 0.000 0.771 190 S HN 0.707 nan 8.310 nan 0.000 0.522 191 Y N 3.087 123.219 120.300 -0.281 0.000 2.584 191 Y HA 0.445 4.995 4.550 -0.001 0.000 0.351 191 Y C 1.264 176.914 175.900 -0.416 0.000 1.030 191 Y CA -1.349 56.563 58.100 -0.313 0.000 1.332 191 Y CB 0.016 38.295 38.460 -0.302 0.000 1.148 191 Y HN 0.060 nan 8.280 nan 0.000 0.528 192 G N 4.562 112.926 108.800 -0.727 0.000 2.422 192 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.218 192 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.218 192 G C 1.123 175.480 174.900 -0.906 0.000 1.140 192 G CA 0.228 44.914 45.100 -0.689 0.000 0.775 192 G HN 0.656 nan 8.290 nan 0.000 0.545 193 F N 1.555 120.792 119.950 -1.188 0.000 2.583 193 F HA -0.021 4.506 4.527 -0.000 0.000 0.297 193 F C 2.862 178.398 175.800 -0.441 0.000 1.131 193 F CA 1.086 58.472 58.000 -1.023 0.000 1.467 193 F CB -0.168 38.222 39.000 -1.017 0.000 1.097 193 F HN 0.400 nan 8.300 nan 0.000 0.586 194 Q N -0.853 118.688 119.800 -0.433 0.000 2.432 194 Q HA -0.064 4.275 4.340 -0.001 0.000 0.205 194 Q C -0.531 175.385 176.000 -0.140 0.000 0.945 194 Q CA 0.680 56.355 55.803 -0.212 0.000 0.924 194 Q CB -0.299 28.215 28.738 -0.373 0.000 1.016 194 Q HN 0.297 nan 8.270 nan 0.000 0.503 195 Y N 1.690 122.004 120.300 0.024 0.000 2.361 195 Y HA 0.350 4.900 4.550 -0.001 0.000 0.332 195 Y C 0.597 176.384 175.900 -0.188 0.000 1.101 195 Y CA -1.298 56.770 58.100 -0.054 0.000 1.137 195 Y CB 1.447 39.832 38.460 -0.124 0.000 1.207 195 Y HN 0.083 nan 8.280 nan 0.000 0.463 196 S N 1.762 117.215 115.700 -0.412 0.000 2.645 196 S HA 0.312 4.782 4.470 -0.001 0.000 0.266 196 S C -2.079 172.191 174.600 -0.550 0.000 1.258 196 S CA -1.146 56.265 58.200 -1.315 0.000 0.990 196 S CB 1.436 63.975 63.200 -1.102 0.000 0.967 196 S HN 0.407 nan 8.310 nan 0.000 0.556 197 P HA -0.042 nan 4.420 nan 0.000 0.215 197 P C 1.737 178.970 177.300 -0.112 0.000 1.157 197 P CA 1.854 64.847 63.100 -0.177 0.000 0.874 197 P CB -0.528 31.128 31.700 -0.073 0.000 0.790 198 G N -0.469 108.239 108.800 -0.153 0.000 2.422 198 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.218 198 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.218 198 G C 1.478 176.321 174.900 -0.095 0.000 1.146 198 G CA 0.595 45.651 45.100 -0.072 0.000 0.769 198 G HN 0.338 nan 8.290 nan 0.000 0.547 199 Q N -0.606 119.110 119.800 -0.140 0.000 2.230 199 Q HA 0.063 4.402 4.340 -0.001 0.000 0.202 199 Q C 2.548 178.359 176.000 -0.315 0.000 0.963 199 Q CA 0.531 56.248 55.803 -0.143 0.000 0.866 199 Q CB -0.043 28.690 28.738 -0.009 0.000 0.931 199 Q HN 0.453 nan 8.270 nan 0.000 0.452 200 R N 0.433 120.800 120.500 -0.223 0.000 2.073 200 R HA -0.095 4.244 4.340 -0.001 0.000 0.229 200 R C 2.057 178.270 176.300 -0.145 0.000 1.120 200 R CA 0.937 56.902 56.100 -0.225 0.000 0.967 200 R CB 0.000 30.274 30.300 -0.043 0.000 0.862 200 R HN 0.076 nan 8.270 nan 0.000 0.436 201 V N 1.448 121.301 119.914 -0.100 0.000 2.295 201 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 201 V C 2.357 178.377 176.094 -0.123 0.000 1.049 201 V CA 2.209 64.456 62.300 -0.088 0.000 1.024 201 V CB -0.560 31.251 31.823 -0.019 0.000 0.648 201 V HN 0.494 nan 8.190 nan 0.000 0.447 202 E N -0.352 119.786 120.200 -0.102 0.000 2.085 202 E HA -0.296 4.054 4.350 -0.001 0.000 0.194 202 E C 2.115 178.647 176.600 -0.114 0.000 0.994 202 E CA 1.851 58.195 56.400 -0.094 0.000 0.801 202 E CB -0.227 29.435 29.700 -0.063 0.000 0.743 202 E HN 0.563 nan 8.360 nan 0.000 0.453 203 F N 0.993 120.751 119.950 -0.321 0.000 2.146 203 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 203 F C 1.872 177.551 175.800 -0.202 0.000 1.096 203 F CA 1.110 58.918 58.000 -0.321 0.000 1.275 203 F CB -0.148 38.487 39.000 -0.609 0.000 1.008 203 F HN -0.003 nan 8.300 nan 0.000 0.480 204 L N -0.817 120.238 121.223 -0.280 0.000 2.027 204 L HA -0.197 4.143 4.340 -0.001 0.000 0.206 204 L C 2.397 179.103 176.870 -0.274 0.000 1.074 204 L CA 1.023 55.682 54.840 -0.302 0.000 0.745 204 L CB -0.845 41.105 42.059 -0.182 0.000 0.898 204 L HN -0.031 nan 8.230 nan 0.000 0.433 205 V N 0.152 119.894 119.914 -0.286 0.000 2.295 205 V HA -0.286 3.834 4.120 -0.001 0.000 0.246 205 V C 2.234 178.216 176.094 -0.186 0.000 1.049 205 V CA 1.911 64.024 62.300 -0.312 0.000 1.024 205 V CB -0.693 30.831 31.823 -0.498 0.000 0.648 205 V HN 0.486 nan 8.190 nan 0.000 0.447 206 N N -0.001 118.577 118.700 -0.203 0.000 2.166 206 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 206 N C 1.914 177.315 175.510 -0.182 0.000 1.019 206 N CA 1.897 54.853 53.050 -0.155 0.000 0.856 206 N CB -0.599 37.812 38.487 -0.127 0.000 0.993 206 N HN 0.467 nan 8.380 nan 0.000 0.426 207 T N 0.542 114.902 114.554 -0.323 0.000 2.746 207 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 207 T C 1.498 176.111 174.700 -0.145 0.000 1.039 207 T CA 0.629 62.533 62.100 -0.327 0.000 1.142 207 T CB -0.211 68.309 68.868 -0.579 0.000 0.866 207 T HN 0.426 nan 8.240 nan 0.000 0.444 208 W N 2.306 123.443 121.300 -0.272 0.000 2.338 208 W HA -0.111 4.548 4.660 -0.002 0.000 0.304 208 W C 1.788 178.219 176.519 -0.145 0.000 1.212 208 W CA 1.233 58.462 57.345 -0.193 0.000 1.264 208 W CB -0.167 29.172 29.460 -0.201 0.000 1.142 208 W HN 0.266 nan 8.180 nan 0.000 0.512 209 K N 0.259 120.675 120.400 0.026 0.000 2.283 209 K HA -0.127 4.193 4.320 -0.001 0.000 0.202 209 K C 2.118 178.665 176.600 -0.089 0.000 1.048 209 K CA 1.584 57.853 56.287 -0.029 0.000 0.948 209 K CB -0.322 32.175 32.500 -0.006 0.000 0.742 209 K HN 0.057 nan 8.250 nan 0.000 0.458 210 S N 0.598 116.232 115.700 -0.110 0.000 2.481 210 S HA -0.013 4.456 4.470 -0.001 0.000 0.231 210 S C 0.584 175.108 174.600 -0.126 0.000 0.996 210 S CA 0.388 58.526 58.200 -0.103 0.000 0.942 210 S CB 0.005 63.146 63.200 -0.099 0.000 0.768 210 S HN -0.024 nan 8.310 nan 0.000 0.520 211 K N 1.771 122.055 120.400 -0.194 0.000 2.118 211 K HA 0.381 4.701 4.320 -0.001 0.000 0.267 211 K C 0.602 177.087 176.600 -0.192 0.000 0.991 211 K CA -0.387 55.771 56.287 -0.215 0.000 0.916 211 K CB 1.038 33.339 32.500 -0.331 0.000 1.041 211 K HN 0.172 nan 8.250 nan 0.000 0.455 212 K N 0.939 121.253 120.400 -0.143 0.000 2.031 212 K HA -0.005 4.315 4.320 -0.001 0.000 0.205 212 K C 0.206 176.729 176.600 -0.129 0.000 1.049 212 K CA 1.010 57.231 56.287 -0.109 0.000 0.939 212 K CB 0.178 32.632 32.500 -0.077 0.000 0.717 212 K HN 0.411 nan 8.250 nan 0.000 0.438 213 N N 1.540 120.152 118.700 -0.146 0.000 2.841 213 N HA 0.193 4.933 4.740 -0.001 0.000 0.257 213 N C -2.824 172.557 175.510 -0.216 0.000 1.396 213 N CA -1.161 51.804 53.050 -0.141 0.000 0.823 213 N CB 1.463 39.901 38.487 -0.081 0.000 1.162 213 N HN 0.063 nan 8.380 nan 0.000 0.503 214 P HA 0.039 nan 4.420 nan 0.000 0.266 214 P C -0.189 176.755 177.300 -0.593 0.000 1.195 214 P CA -0.000 62.616 63.100 -0.806 0.000 0.768 214 P CB 1.139 31.773 31.700 -1.778 0.000 0.838 215 M N 2.007 121.309 119.600 -0.497 0.000 2.413 215 M HA 0.615 5.094 4.480 -0.001 0.000 0.287 215 M C -1.486 174.781 176.300 -0.056 0.000 1.186 215 M CA -0.246 54.936 55.300 -0.197 0.000 0.927 215 M CB 2.480 35.048 32.600 -0.054 0.000 1.715 215 M HN 0.604 nan 8.290 nan 0.000 0.478 216 G N 3.382 112.256 108.800 0.123 0.000 2.690 216 G HA2 0.841 4.801 3.960 -0.001 0.000 0.291 216 G HA3 0.841 4.801 3.960 -0.001 0.000 0.291 216 G C -2.089 172.914 174.900 0.171 0.000 1.403 216 G CA -0.624 44.571 45.100 0.157 0.000 0.864 216 G HN 0.865 nan 8.290 nan 0.000 0.480 217 F N -0.592 119.328 119.950 -0.051 0.000 2.678 217 F HA 0.796 5.324 4.527 0.002 0.000 0.308 217 F C -0.271 175.522 175.800 -0.011 0.000 1.118 217 F CA -1.453 56.516 58.000 -0.051 0.000 0.959 217 F CB 1.406 40.362 39.000 -0.074 0.000 1.305 217 F HN 0.652 nan 8.300 nan 0.000 0.443 218 S N 1.202 116.983 115.700 0.134 0.000 2.525 218 S HA 0.626 5.096 4.470 -0.001 0.000 0.290 218 S C -1.558 173.216 174.600 0.290 0.000 1.152 218 S CA -0.555 57.694 58.200 0.081 0.000 1.072 218 S CB 1.517 64.748 63.200 0.052 0.000 1.027 218 S HN 0.856 nan 8.310 nan 0.000 0.500 219 Y N 1.705 122.101 120.300 0.161 0.000 2.345 219 Y HA 0.437 4.986 4.550 -0.002 0.000 0.331 219 Y C -0.860 175.162 175.900 0.204 0.000 0.959 219 Y CA -0.960 57.309 58.100 0.281 0.000 1.204 219 Y CB 1.222 39.944 38.460 0.436 0.000 1.135 219 Y HN 0.870 nan 8.280 nan 0.000 0.477 220 D N 4.410 124.635 120.400 -0.292 0.000 2.396 220 D HA 0.224 4.864 4.640 -0.001 0.000 0.225 220 D C -0.659 175.469 176.300 -0.287 0.000 1.121 220 D CA -0.053 53.839 54.000 -0.181 0.000 0.853 220 D CB 0.895 41.634 40.800 -0.101 0.000 1.043 220 D HN 0.470 nan 8.370 nan 0.000 0.500 221 T N 3.744 118.291 114.554 -0.011 0.000 2.869 221 T HA 0.130 4.479 4.350 -0.001 0.000 0.295 221 T C 0.385 175.155 174.700 0.118 0.000 0.987 221 T CA -0.567 61.608 62.100 0.125 0.000 1.109 221 T CB 0.844 70.001 68.868 0.481 0.000 0.932 221 T HN 0.297 nan 8.240 nan 0.000 0.518 222 R N 2.331 122.870 120.500 0.065 0.000 2.351 222 R HA 0.083 4.423 4.340 -0.001 0.000 0.318 222 R C 0.086 176.487 176.300 0.167 0.000 1.055 222 R CA -0.179 55.957 56.100 0.060 0.000 0.968 222 R CB -0.751 29.525 30.300 -0.040 0.000 0.974 222 R HN 0.947 nan 8.270 nan 0.000 0.439 223 C N 6.784 126.212 119.300 0.214 0.000 2.865 223 C HA -0.199 4.261 4.460 -0.001 0.000 0.254 223 C C 1.315 176.506 174.990 0.336 0.000 1.239 223 C CA 0.147 59.342 59.018 0.295 0.000 2.512 223 C CB -2.338 25.624 27.740 0.371 0.000 1.556 223 C HN 1.039 nan 8.230 nan 0.000 0.433 224 F N 2.171 122.234 119.950 0.188 0.000 2.091 224 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 224 F C 1.840 177.742 175.800 0.170 0.000 1.103 224 F CA 2.540 60.649 58.000 0.183 0.000 1.228 224 F CB -0.096 39.001 39.000 0.161 0.000 0.984 224 F HN 0.612 nan 8.300 nan 0.000 0.477 225 D N -0.421 120.213 120.400 0.391 0.000 2.133 225 D HA -0.172 4.467 4.640 -0.001 0.000 0.195 225 D C 2.426 178.771 176.300 0.075 0.000 0.997 225 D CA 1.725 55.876 54.000 0.252 0.000 0.840 225 D CB -0.542 40.410 40.800 0.252 0.000 0.947 225 D HN 0.252 nan 8.370 nan 0.000 0.452 226 S N -0.546 115.204 115.700 0.084 0.000 2.453 226 S HA -0.090 4.380 4.470 -0.001 0.000 0.231 226 S C 2.007 176.528 174.600 -0.132 0.000 1.005 226 S CA 1.298 59.430 58.200 -0.115 0.000 0.949 226 S CB -0.153 62.941 63.200 -0.176 0.000 0.774 226 S HN 0.521 nan 8.310 nan 0.000 0.510 227 T N -0.563 114.004 114.554 0.022 0.000 3.067 227 T HA 0.142 4.492 4.350 -0.001 0.000 0.261 227 T C 0.621 175.240 174.700 -0.136 0.000 1.110 227 T CA 0.000 62.112 62.100 0.020 0.000 1.113 227 T CB -0.391 68.449 68.868 -0.046 0.000 0.917 227 T HN 0.034 nan 8.240 nan 0.000 0.499 228 V N 4.044 123.840 119.914 -0.197 0.000 2.479 228 V HA 0.321 4.441 4.120 -0.001 0.000 0.281 228 V C 1.139 177.177 176.094 -0.094 0.000 1.031 228 V CA -0.163 62.050 62.300 -0.144 0.000 1.038 228 V CB 0.120 31.903 31.823 -0.066 0.000 0.981 228 V HN 0.729 nan 8.190 nan 0.000 0.478 229 T N 0.806 115.322 114.554 -0.063 0.000 2.923 229 T HA 0.333 4.683 4.350 -0.001 0.000 0.281 229 T C 1.031 175.714 174.700 -0.029 0.000 0.995 229 T CA -0.309 61.759 62.100 -0.053 0.000 0.985 229 T CB 1.519 70.363 68.868 -0.040 0.000 1.114 229 T HN 0.665 nan 8.240 nan 0.000 0.548 230 E N 0.399 120.584 120.200 -0.026 0.000 2.085 230 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 230 E C 1.950 178.553 176.600 0.005 0.000 0.994 230 E CA 1.674 58.071 56.400 -0.005 0.000 0.801 230 E CB -0.247 29.450 29.700 -0.005 0.000 0.743 230 E HN 0.760 nan 8.360 nan 0.000 0.453 231 N N 0.726 119.424 118.700 -0.003 0.000 2.036 231 N HA -0.214 4.525 4.740 -0.001 0.000 0.195 231 N C 1.472 176.998 175.510 0.026 0.000 1.037 231 N CA 2.242 55.295 53.050 0.006 0.000 0.855 231 N CB -0.167 38.311 38.487 -0.015 0.000 1.033 231 N HN 0.137 nan 8.380 nan 0.000 0.423 232 D N 0.054 120.469 120.400 0.025 0.000 2.123 232 D HA -0.134 4.506 4.640 -0.001 0.000 0.196 232 D C 1.975 178.291 176.300 0.027 0.000 0.992 232 D CA 1.077 55.104 54.000 0.046 0.000 0.833 232 D CB -0.279 40.543 40.800 0.037 0.000 0.954 232 D HN 0.491 nan 8.370 nan 0.000 0.455 233 I N 0.404 120.990 120.570 0.027 0.000 2.439 233 I HA -0.164 4.005 4.170 -0.001 0.000 0.251 233 I C 2.441 178.575 176.117 0.030 0.000 1.139 233 I CA 0.774 62.099 61.300 0.041 0.000 1.438 233 I CB -0.076 37.968 38.000 0.073 0.000 1.085 233 I HN -0.114 nan 8.210 nan 0.000 0.427 234 R N 0.085 120.599 120.500 0.024 0.000 2.115 234 R HA -0.047 4.292 4.340 -0.001 0.000 0.226 234 R C 2.339 178.627 176.300 -0.020 0.000 1.100 234 R CA 0.813 56.922 56.100 0.015 0.000 0.980 234 R CB -0.242 30.070 30.300 0.019 0.000 0.875 234 R HN 0.178 nan 8.270 nan 0.000 0.445 235 V N 1.361 121.264 119.914 -0.017 0.000 2.343 235 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 235 V C 1.920 177.926 176.094 -0.146 0.000 1.051 235 V CA 1.828 64.103 62.300 -0.042 0.000 1.036 235 V CB -0.363 31.472 31.823 0.020 0.000 0.654 235 V HN 0.334 nan 8.190 nan 0.000 0.451 236 E N -0.424 119.662 120.200 -0.190 0.000 2.085 236 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 236 E C 2.347 178.481 176.600 -0.777 0.000 0.994 236 E CA 1.456 57.586 56.400 -0.451 0.000 0.801 236 E CB -0.136 29.364 29.700 -0.334 0.000 0.743 236 E HN 0.608 nan 8.360 nan 0.000 0.453 237 E N 0.337 120.326 120.200 -0.352 0.000 2.077 237 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 237 E C 2.151 178.681 176.600 -0.117 0.000 0.989 237 E CA 1.464 57.781 56.400 -0.138 0.000 0.800 237 E CB 0.013 29.755 29.700 0.070 0.000 0.746 237 E HN 0.235 nan 8.360 nan 0.000 0.452 238 S N 0.334 115.968 115.700 -0.110 0.000 2.419 238 S HA -0.151 4.319 4.470 -0.001 0.000 0.235 238 S C 2.036 176.584 174.600 -0.086 0.000 1.019 238 S CA 0.944 59.105 58.200 -0.065 0.000 0.982 238 S CB -0.489 62.680 63.200 -0.051 0.000 0.789 238 S HN 0.274 nan 8.310 nan 0.000 0.490 239 I N -0.033 120.425 120.570 -0.186 0.000 2.233 239 I HA -0.100 4.070 4.170 -0.001 0.000 0.243 239 I C 2.303 178.388 176.117 -0.053 0.000 1.093 239 I CA 1.195 62.399 61.300 -0.161 0.000 1.380 239 I CB -0.467 37.383 38.000 -0.250 0.000 1.067 239 I HN 0.214 nan 8.210 nan 0.000 0.413 240 Y N 1.076 121.368 120.300 -0.013 0.000 2.165 240 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 240 Y C 2.663 178.564 175.900 0.001 0.000 1.155 240 Y CA 0.739 58.834 58.100 -0.008 0.000 1.164 240 Y CB -1.101 37.367 38.460 0.013 0.000 0.978 240 Y HN 0.227 nan 8.280 nan 0.000 0.513 241 Q N -1.137 118.756 119.800 0.155 0.000 2.364 241 Q HA -0.132 4.208 4.340 -0.001 0.000 0.209 241 Q C 2.324 178.356 176.000 0.054 0.000 0.977 241 Q CA 0.957 56.815 55.803 0.091 0.000 0.885 241 Q CB -0.876 27.900 28.738 0.063 0.000 0.941 241 Q HN 0.522 nan 8.270 nan 0.000 0.464 242 C N 0.101 119.424 119.300 0.039 0.000 2.432 242 C HA -0.028 4.431 4.460 -0.001 0.000 0.282 242 C C 1.564 176.568 174.990 0.023 0.000 1.388 242 C CA -0.709 58.320 59.018 0.019 0.000 1.777 242 C CB -0.723 27.017 27.740 -0.000 0.000 1.882 242 C HN 0.405 nan 8.230 nan 0.000 0.520 243 C N 1.717 121.041 119.300 0.040 0.000 2.700 243 C HA 0.125 4.585 4.460 -0.001 0.000 0.397 243 C C 0.607 175.615 174.990 0.029 0.000 1.301 243 C CA -0.292 58.745 59.018 0.032 0.000 2.219 243 C CB -0.149 27.616 27.740 0.041 0.000 2.699 243 C HN 0.499 nan 8.230 nan 0.000 0.669 244 D N 1.743 122.156 120.400 0.021 0.000 2.352 244 D HA 0.413 5.052 4.640 -0.001 0.000 0.245 244 D C -0.684 175.632 176.300 0.028 0.000 1.224 244 D CA 0.321 54.334 54.000 0.021 0.000 0.879 244 D CB 0.060 40.869 40.800 0.015 0.000 1.057 244 D HN 0.393 nan 8.370 nan 0.000 0.491 245 L N 2.013 123.257 121.223 0.035 0.000 2.333 245 L HA 0.642 4.981 4.340 -0.001 0.000 0.263 245 L C 0.453 177.351 176.870 0.046 0.000 1.014 245 L CA -1.373 53.494 54.840 0.044 0.000 0.820 245 L CB 1.811 43.903 42.059 0.055 0.000 1.352 245 L HN 0.304 nan 8.230 nan 0.000 0.421 246 A N 1.696 124.550 122.820 0.056 0.000 2.407 246 A HA 0.390 4.710 4.320 -0.001 0.000 0.248 246 A C -1.829 175.795 177.584 0.067 0.000 1.082 246 A CA -0.941 51.132 52.037 0.060 0.000 0.785 246 A CB -0.039 19.004 19.000 0.072 0.000 1.020 246 A HN 0.632 nan 8.150 nan 0.000 0.489 247 P HA -0.178 nan 4.420 nan 0.000 0.216 247 P C 1.208 178.542 177.300 0.058 0.000 1.150 247 P CA 1.624 64.752 63.100 0.048 0.000 0.843 247 P CB 0.235 31.958 31.700 0.039 0.000 0.787 248 E N -0.863 119.395 120.200 0.096 0.000 2.150 248 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 248 E C 1.980 178.664 176.600 0.139 0.000 0.985 248 E CA 0.950 57.430 56.400 0.132 0.000 0.814 248 E CB -0.385 29.474 29.700 0.266 0.000 0.752 248 E HN 0.098 nan 8.360 nan 0.000 0.466 249 A N 1.065 123.989 122.820 0.174 0.000 1.898 249 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 249 A C 2.036 179.666 177.584 0.078 0.000 1.181 249 A CA 1.134 53.276 52.037 0.174 0.000 0.620 249 A CB -0.327 18.766 19.000 0.155 0.000 0.819 249 A HN 0.116 nan 8.150 nan 0.000 0.442 250 R N -1.015 119.520 120.500 0.058 0.000 2.091 250 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 250 R C 2.499 178.801 176.300 0.003 0.000 1.136 250 R CA 1.766 57.890 56.100 0.039 0.000 0.959 250 R CB -0.309 30.012 30.300 0.035 0.000 0.856 250 R HN 0.637 nan 8.270 nan 0.000 0.437 251 Q N 0.712 120.494 119.800 -0.030 0.000 2.050 251 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 251 Q C 1.957 177.867 176.000 -0.150 0.000 0.980 251 Q CA 2.074 57.827 55.803 -0.084 0.000 0.840 251 Q CB -0.271 28.405 28.738 -0.104 0.000 0.898 251 Q HN 0.341 nan 8.270 nan 0.000 0.424 252 A N 0.102 122.789 122.820 -0.222 0.000 1.933 252 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 252 A C 2.126 179.623 177.584 -0.146 0.000 1.175 252 A CA 1.499 53.332 52.037 -0.339 0.000 0.628 252 A CB -0.716 17.951 19.000 -0.555 0.000 0.814 252 A HN 0.492 nan 8.150 nan 0.000 0.444 253 I N -0.688 119.864 120.570 -0.030 0.000 2.315 253 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 253 I C 2.518 178.672 176.117 0.062 0.000 1.117 253 I CA 1.688 63.025 61.300 0.062 0.000 1.404 253 I CB -0.228 37.840 38.000 0.113 0.000 1.071 253 I HN 0.395 nan 8.210 nan 0.000 0.419 254 K N 0.626 121.035 120.400 0.016 0.000 2.025 254 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 254 K C 2.367 178.946 176.600 -0.036 0.000 1.049 254 K CA 1.750 58.043 56.287 0.010 0.000 0.933 254 K CB -0.084 32.411 32.500 -0.008 0.000 0.714 254 K HN 0.081 nan 8.250 nan 0.000 0.438 255 S N 0.720 116.365 115.700 -0.091 0.000 2.356 255 S HA -0.072 4.397 4.470 -0.001 0.000 0.223 255 S C 1.941 176.440 174.600 -0.168 0.000 1.032 255 S CA 1.068 59.191 58.200 -0.129 0.000 1.005 255 S CB -0.243 62.849 63.200 -0.180 0.000 0.867 255 S HN 0.352 nan 8.310 nan 0.000 0.449 256 L N 0.675 121.768 121.223 -0.217 0.000 2.131 256 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 256 L C 2.696 179.242 176.870 -0.540 0.000 1.092 256 L CA 1.385 55.968 54.840 -0.429 0.000 0.759 256 L CB -0.852 40.924 42.059 -0.471 0.000 0.903 256 L HN 0.339 nan 8.230 nan 0.000 0.435 257 T N -1.085 113.369 114.554 -0.167 0.000 2.737 257 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 257 T C 1.797 176.497 174.700 -0.000 0.000 1.038 257 T CA 1.030 63.163 62.100 0.057 0.000 1.144 257 T CB -0.029 68.948 68.868 0.183 0.000 0.866 257 T HN 0.276 nan 8.240 nan 0.000 0.434 258 E N 1.238 121.420 120.200 -0.030 0.000 2.072 258 E HA -0.018 4.332 4.350 -0.001 0.000 0.191 258 E C 2.359 178.935 176.600 -0.040 0.000 0.985 258 E CA 0.946 57.333 56.400 -0.022 0.000 0.801 258 E CB -0.127 29.557 29.700 -0.026 0.000 0.750 258 E HN 0.464 nan 8.360 nan 0.000 0.452 259 R N -0.420 120.027 120.500 -0.089 0.000 2.173 259 R HA 0.096 4.436 4.340 -0.001 0.000 0.208 259 R C 1.939 178.171 176.300 -0.112 0.000 1.035 259 R CA 0.407 56.455 56.100 -0.087 0.000 1.004 259 R CB 0.208 30.449 30.300 -0.099 0.000 0.917 259 R HN 0.049 nan 8.270 nan 0.000 0.462 260 L N -2.122 118.984 121.223 -0.195 0.000 2.664 260 L HA 0.187 4.527 4.340 -0.001 0.000 0.198 260 L C 1.295 178.135 176.870 -0.050 0.000 1.057 260 L CA 0.703 55.431 54.840 -0.187 0.000 0.871 260 L CB -0.147 41.719 42.059 -0.322 0.000 1.364 260 L HN -0.133 nan 8.230 nan 0.000 0.483 261 Y N 0.446 120.760 120.300 0.022 0.000 2.200 261 Y HA -0.032 4.517 4.550 -0.000 0.000 0.290 261 Y C 2.510 178.415 175.900 0.009 0.000 1.137 261 Y CA 1.382 59.503 58.100 0.035 0.000 1.163 261 Y CB -0.904 37.602 38.460 0.075 0.000 0.988 261 Y HN 0.125 nan 8.280 nan 0.000 0.518 262 I N -0.998 119.656 120.570 0.140 0.000 2.493 262 I HA 0.001 4.171 4.170 -0.001 0.000 0.254 262 I C 1.202 177.322 176.117 0.005 0.000 1.160 262 I CA 1.174 62.514 61.300 0.066 0.000 1.445 262 I CB -0.371 37.660 38.000 0.052 0.000 1.086 262 I HN 0.294 nan 8.210 nan 0.000 0.433 263 G N -0.813 107.969 108.800 -0.030 0.000 2.324 263 G HA2 0.478 4.438 3.960 -0.001 0.000 0.293 263 G HA3 0.478 4.438 3.960 -0.001 0.000 0.293 263 G C -1.006 173.733 174.900 -0.267 0.000 1.297 263 G CA -0.166 44.841 45.100 -0.156 0.000 0.853 263 G HN 0.388 nan 8.290 nan 0.000 0.535 264 G N -0.967 107.407 108.800 -0.711 0.000 2.321 264 G HA2 0.706 4.666 3.960 -0.001 0.000 0.298 264 G HA3 0.706 4.666 3.960 -0.001 0.000 0.298 264 G C -3.457 170.839 174.900 -1.008 0.000 1.385 264 G CA 0.114 44.780 45.100 -0.723 0.000 0.856 264 G HN 0.792 nan 8.290 nan 0.000 0.584 265 P HA 0.435 nan 4.420 nan 0.000 0.275 265 P C -0.511 176.711 177.300 -0.129 0.000 1.228 265 P CA -0.135 62.890 63.100 -0.125 0.000 0.786 265 P CB 1.210 32.962 31.700 0.087 0.000 0.927 266 L N 2.287 123.472 121.223 -0.064 0.000 2.296 266 L HA 0.472 4.812 4.340 -0.001 0.000 0.286 266 L C 0.451 177.320 176.870 -0.003 0.000 1.023 266 L CA -0.231 54.586 54.840 -0.038 0.000 0.812 266 L CB 1.628 43.687 42.059 0.000 0.000 1.223 266 L HN 0.293 nan 8.230 nan 0.000 0.421 267 T N 1.295 115.826 114.554 -0.039 0.000 2.861 267 T HA 0.339 4.689 4.350 -0.001 0.000 0.287 267 T C -0.265 174.409 174.700 -0.044 0.000 1.003 267 T CA -0.869 61.211 62.100 -0.033 0.000 0.977 267 T CB 1.610 70.442 68.868 -0.059 0.000 0.996 267 T HN 0.649 nan 8.240 nan 0.000 0.448 268 N N 0.622 119.315 118.700 -0.013 0.000 2.364 268 N HA 0.151 4.891 4.740 -0.001 0.000 0.264 268 N C 1.437 176.933 175.510 -0.023 0.000 1.263 268 N CA -0.360 52.684 53.050 -0.010 0.000 0.959 268 N CB 0.080 38.572 38.487 0.009 0.000 1.204 268 N HN 0.457 nan 8.380 nan 0.000 0.550 269 S N -1.318 114.379 115.700 -0.006 0.000 2.469 269 S HA -0.095 4.375 4.470 -0.001 0.000 0.238 269 S C 1.015 175.608 174.600 -0.012 0.000 0.998 269 S CA 0.681 58.880 58.200 -0.003 0.000 0.957 269 S CB -0.437 62.775 63.200 0.020 0.000 0.764 269 S HN 0.619 nan 8.310 nan 0.000 0.514 270 K N 0.528 120.923 120.400 -0.009 0.000 2.393 270 K HA 0.272 4.591 4.320 -0.001 0.000 0.193 270 K C 1.237 177.827 176.600 -0.017 0.000 1.026 270 K CA 0.394 56.675 56.287 -0.010 0.000 1.064 270 K CB -0.005 32.493 32.500 -0.003 0.000 0.833 270 K HN 0.541 nan 8.250 nan 0.000 0.521 271 G N 1.708 110.494 108.800 -0.024 0.000 2.157 271 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.239 271 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.239 271 G C -0.255 174.637 174.900 -0.013 0.000 0.982 271 G CA -0.212 44.870 45.100 -0.029 0.000 0.650 271 G HN 0.319 nan 8.290 nan 0.000 0.527 272 Q N 0.131 119.930 119.800 -0.002 0.000 2.259 272 Q HA 0.327 4.666 4.340 -0.001 0.000 0.246 272 Q C 0.393 176.407 176.000 0.023 0.000 0.920 272 Q CA -0.515 55.295 55.803 0.013 0.000 0.895 272 Q CB 0.977 29.726 28.738 0.018 0.000 1.220 272 Q HN 0.410 nan 8.270 nan 0.000 0.439 273 N N 1.468 120.189 118.700 0.035 0.000 2.442 273 N HA 0.016 4.756 4.740 -0.001 0.000 0.265 273 N C -0.207 175.352 175.510 0.082 0.000 1.138 273 N CA -0.404 52.677 53.050 0.052 0.000 0.956 273 N CB 0.559 39.078 38.487 0.054 0.000 1.067 273 N HN 0.591 nan 8.380 nan 0.000 0.474 274 C N 2.924 122.289 119.300 0.108 0.000 2.590 274 C HA 0.408 4.868 4.460 -0.001 0.000 0.272 274 C C 1.219 176.373 174.990 0.273 0.000 1.338 274 C CA 0.488 59.623 59.018 0.195 0.000 1.746 274 C CB -1.019 26.860 27.740 0.230 0.000 2.020 274 C HN 0.967 nan 8.230 nan 0.000 0.531 275 G N -1.371 107.514 108.800 0.143 0.000 2.373 275 G HA2 0.289 4.249 3.960 -0.001 0.000 0.250 275 G HA3 0.289 4.249 3.960 -0.001 0.000 0.250 275 G C -2.142 172.782 174.900 0.041 0.000 1.304 275 G CA -0.402 44.731 45.100 0.055 0.000 0.948 275 G HN 0.013 nan 8.290 nan 0.000 0.474 276 Y N 0.686 120.853 120.300 -0.222 0.000 2.457 276 Y HA 0.758 5.308 4.550 -0.001 0.000 0.343 276 Y C 0.035 175.835 175.900 -0.167 0.000 0.994 276 Y CA -0.848 57.160 58.100 -0.154 0.000 1.031 276 Y CB 2.000 40.386 38.460 -0.123 0.000 1.246 276 Y HN 0.705 nan 8.280 nan 0.000 0.449 277 R N 4.548 124.797 120.500 -0.419 0.000 2.407 277 R HA 0.552 4.891 4.340 -0.001 0.000 0.303 277 R C -0.625 175.466 176.300 -0.348 0.000 0.981 277 R CA -0.509 55.391 56.100 -0.333 0.000 0.905 277 R CB 0.889 31.077 30.300 -0.186 0.000 1.099 277 R HN 0.935 nan 8.270 nan 0.000 0.459 278 R N 2.950 123.235 120.500 -0.358 0.000 2.642 278 R HA 0.203 4.543 4.340 -0.001 0.000 0.435 278 R C -0.559 175.590 176.300 -0.252 0.000 1.046 278 R CA -0.288 55.691 56.100 -0.201 0.000 1.103 278 R CB 0.508 30.739 30.300 -0.116 0.000 1.425 278 R HN 0.787 nan 8.270 nan 0.000 0.586 279 C N -1.734 117.364 119.300 -0.338 0.000 3.308 279 C HA 0.630 5.090 4.460 -0.001 0.000 0.360 279 C C -0.163 174.748 174.990 -0.132 0.000 1.695 279 C CA -1.516 57.346 59.018 -0.260 0.000 1.366 279 C CB 1.183 28.687 27.740 -0.395 0.000 2.121 279 C HN 0.332 nan 8.230 nan 0.000 0.442 280 R N 1.197 121.669 120.500 -0.046 0.000 2.538 280 R HA 0.466 4.806 4.340 -0.001 0.000 0.282 280 R C 0.007 176.358 176.300 0.085 0.000 1.009 280 R CA 0.989 57.120 56.100 0.051 0.000 1.063 280 R CB -0.105 30.265 30.300 0.117 0.000 0.945 280 R HN 1.189 nan 8.270 nan 0.000 0.414 281 A N 3.496 126.385 122.820 0.115 0.000 2.328 281 A HA 0.256 4.576 4.320 -0.001 0.000 0.284 281 A C 0.909 178.591 177.584 0.163 0.000 1.160 281 A CA -0.025 52.101 52.037 0.149 0.000 0.818 281 A CB 0.607 19.704 19.000 0.161 0.000 1.087 281 A HN 1.008 nan 8.150 nan 0.000 0.504 282 S N 1.961 117.771 115.700 0.183 0.000 2.515 282 S HA 0.068 4.538 4.470 -0.001 0.000 0.231 282 S C 1.044 175.739 174.600 0.159 0.000 0.987 282 S CA 0.751 59.053 58.200 0.171 0.000 0.936 282 S CB 0.060 63.367 63.200 0.179 0.000 0.766 282 S HN 1.259 nan 8.310 nan 0.000 0.528 283 G N 1.810 110.726 108.800 0.193 0.000 4.644 283 G HA2 0.525 4.484 3.960 -0.001 0.000 0.307 283 G HA3 0.525 4.484 3.960 -0.001 0.000 0.307 283 G C -0.189 174.834 174.900 0.205 0.000 1.331 283 G CA -0.155 45.063 45.100 0.197 0.000 1.059 283 G HN 0.550 nan 8.290 nan 0.000 0.590 284 V N -2.391 117.626 119.914 0.172 0.000 3.046 284 V HA 0.581 4.700 4.120 -0.001 0.000 0.316 284 V C 1.384 177.550 176.094 0.120 0.000 1.104 284 V CA -0.965 61.453 62.300 0.197 0.000 1.006 284 V CB 1.727 33.731 31.823 0.301 0.000 1.058 284 V HN 0.080 nan 8.190 nan 0.000 0.440 285 L N 2.388 123.693 121.223 0.137 0.000 2.079 285 L HA -0.071 4.268 4.340 -0.001 0.000 0.210 285 L C 2.310 179.183 176.870 0.004 0.000 1.081 285 L CA 3.083 57.983 54.840 0.100 0.000 0.752 285 L CB -0.660 41.483 42.059 0.140 0.000 0.896 285 L HN 1.102 nan 8.230 nan 0.000 0.433 286 T N -6.012 108.464 114.554 -0.129 0.000 3.129 286 T HA 0.002 4.352 4.350 -0.001 0.000 0.251 286 T C 1.567 176.195 174.700 -0.121 0.000 1.117 286 T CA 0.703 62.673 62.100 -0.217 0.000 1.034 286 T CB -0.692 67.873 68.868 -0.505 0.000 0.968 286 T HN 0.277 nan 8.240 nan 0.000 0.526 287 T N 2.010 116.531 114.554 -0.055 0.000 2.652 287 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 287 T C 2.203 176.913 174.700 0.017 0.000 1.039 287 T CA 1.824 63.930 62.100 0.010 0.000 1.153 287 T CB -0.649 68.251 68.868 0.053 0.000 0.863 287 T HN 0.560 nan 8.240 nan 0.000 0.428 288 S N -0.191 115.491 115.700 -0.030 0.000 2.338 288 S HA -0.151 4.319 4.470 -0.001 0.000 0.218 288 S C 2.461 177.057 174.600 -0.006 0.000 1.032 288 S CA 1.453 59.618 58.200 -0.059 0.000 0.999 288 S CB -0.996 62.051 63.200 -0.253 0.000 0.905 288 S HN 0.669 nan 8.310 nan 0.000 0.439 289 C N 1.365 120.636 119.300 -0.049 0.000 2.413 289 C HA 0.082 4.542 4.460 -0.001 0.000 0.276 289 C C 2.813 177.841 174.990 0.064 0.000 1.248 289 C CA 1.164 60.178 59.018 -0.006 0.000 1.742 289 C CB -1.844 25.860 27.740 -0.061 0.000 2.017 289 C HN 0.728 nan 8.230 nan 0.000 0.481 290 G N 0.324 109.172 108.800 0.079 0.000 2.402 290 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.216 290 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.216 290 G C 1.534 176.516 174.900 0.137 0.000 1.162 290 G CA 0.989 46.153 45.100 0.107 0.000 0.777 290 G HN 0.579 nan 8.290 nan 0.000 0.539 291 N N 0.451 119.234 118.700 0.137 0.000 2.120 291 N HA -0.081 4.659 4.740 -0.001 0.000 0.188 291 N C 2.420 177.958 175.510 0.047 0.000 1.024 291 N CA 1.615 54.747 53.050 0.138 0.000 0.852 291 N CB -0.720 37.752 38.487 -0.026 0.000 1.003 291 N HN 0.237 nan 8.380 nan 0.000 0.424 292 T N 1.776 116.375 114.554 0.076 0.000 2.674 292 T HA -0.034 4.315 4.350 -0.001 0.000 0.265 292 T C 2.140 176.918 174.700 0.131 0.000 1.039 292 T CA 0.770 62.938 62.100 0.113 0.000 1.150 292 T CB -0.353 68.653 68.868 0.231 0.000 0.864 292 T HN 0.132 nan 8.240 nan 0.000 0.427 293 L N 0.601 121.880 121.223 0.093 0.000 2.017 293 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 293 L C 2.935 179.893 176.870 0.147 0.000 1.073 293 L CA 1.302 56.186 54.840 0.073 0.000 0.745 293 L CB -0.995 41.063 42.059 -0.001 0.000 0.894 293 L HN 0.289 nan 8.230 nan 0.000 0.432 294 T N -1.554 113.107 114.554 0.178 0.000 2.857 294 T HA -0.201 4.149 4.350 -0.001 0.000 0.266 294 T C 1.990 176.884 174.700 0.323 0.000 1.048 294 T CA 1.289 63.529 62.100 0.232 0.000 1.139 294 T CB -0.374 68.665 68.868 0.285 0.000 0.874 294 T HN 0.462 nan 8.240 nan 0.000 0.455 295 C N 0.633 120.157 119.300 0.373 0.000 2.446 295 C HA -0.048 4.412 4.460 -0.001 0.000 0.277 295 C C 2.370 177.514 174.990 0.257 0.000 1.275 295 C CA 0.329 59.560 59.018 0.356 0.000 1.727 295 C CB -1.368 26.449 27.740 0.127 0.000 2.010 295 C HN 0.654 nan 8.230 nan 0.000 0.486 296 Y N 1.075 121.434 120.300 0.098 0.000 2.181 296 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 296 Y C 2.151 178.068 175.900 0.029 0.000 1.146 296 Y CA 2.069 60.206 58.100 0.061 0.000 1.164 296 Y CB -0.528 37.952 38.460 0.034 0.000 0.982 296 Y HN 0.347 nan 8.280 nan 0.000 0.515 297 L N 1.032 122.322 121.223 0.112 0.000 1.994 297 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 297 L C 2.118 178.895 176.870 -0.155 0.000 1.071 297 L CA 2.021 56.813 54.840 -0.081 0.000 0.745 297 L CB -0.924 41.067 42.059 -0.113 0.000 0.892 297 L HN 0.122 nan 8.230 nan 0.000 0.431 298 K N -0.355 120.024 120.400 -0.034 0.000 2.057 298 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 298 K C 2.085 178.688 176.600 0.005 0.000 1.049 298 K CA 1.389 57.662 56.287 -0.022 0.000 0.931 298 K CB -0.443 32.141 32.500 0.139 0.000 0.714 298 K HN 0.513 nan 8.250 nan 0.000 0.440 299 A N 1.102 123.930 122.820 0.013 0.000 1.898 299 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 299 A C 2.243 179.847 177.584 0.032 0.000 1.181 299 A CA 1.760 53.834 52.037 0.060 0.000 0.620 299 A CB -0.517 18.587 19.000 0.173 0.000 0.819 299 A HN 0.165 nan 8.150 nan 0.000 0.442 300 S N -0.030 115.566 115.700 -0.173 0.000 2.356 300 S HA -0.061 4.409 4.470 -0.001 0.000 0.223 300 S C 2.312 176.852 174.600 -0.101 0.000 1.032 300 S CA 1.241 59.310 58.200 -0.219 0.000 1.005 300 S CB -0.484 62.437 63.200 -0.464 0.000 0.867 300 S HN 0.795 nan 8.310 nan 0.000 0.449 301 A N 1.427 124.195 122.820 -0.087 0.000 1.933 301 A HA 0.132 4.452 4.320 -0.001 0.000 0.218 301 A C 2.318 179.954 177.584 0.086 0.000 1.175 301 A CA 1.655 53.697 52.037 0.008 0.000 0.628 301 A CB -0.959 18.040 19.000 -0.002 0.000 0.814 301 A HN 0.515 nan 8.150 nan 0.000 0.444 302 A N -1.027 121.846 122.820 0.089 0.000 1.969 302 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 302 A C 2.364 179.972 177.584 0.040 0.000 1.169 302 A CA 1.566 53.529 52.037 -0.123 0.000 0.635 302 A CB -1.351 17.190 19.000 -0.766 0.000 0.810 302 A HN 0.965 nan 8.150 nan 0.000 0.445 303 c N 0.026 118.768 118.600 0.237 0.000 2.440 303 c HA -0.040 4.530 4.570 -0.001 0.000 0.278 303 c C 2.769 176.893 174.090 0.058 0.000 1.295 303 c CA 1.248 57.752 56.329 0.291 0.000 1.738 303 c CB -1.268 41.359 42.510 0.195 0.000 1.987 303 c HN 0.625 nan 8.230 nan 0.000 0.492 304 R N 0.871 121.311 120.500 -0.100 0.000 2.075 304 R HA 0.002 4.342 4.340 -0.001 0.000 0.232 304 R C 2.592 178.684 176.300 -0.346 0.000 1.126 304 R CA 1.509 57.426 56.100 -0.305 0.000 0.963 304 R CB -0.556 29.390 30.300 -0.589 0.000 0.858 304 R HN 0.621 nan 8.270 nan 0.000 0.435 305 A N 1.413 124.077 122.820 -0.260 0.000 1.902 305 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 305 A C 2.249 179.843 177.584 0.016 0.000 1.181 305 A CA 1.651 53.671 52.037 -0.028 0.000 0.623 305 A CB -0.496 18.527 19.000 0.038 0.000 0.818 305 A HN 0.376 nan 8.150 nan 0.000 0.443 306 A N -1.318 121.524 122.820 0.037 0.000 2.235 306 A HA 0.241 4.560 4.320 -0.001 0.000 0.208 306 A C 0.987 178.601 177.584 0.052 0.000 1.172 306 A CA 0.883 52.962 52.037 0.070 0.000 0.786 306 A CB -0.497 18.603 19.000 0.166 0.000 0.804 306 A HN 0.515 nan 8.150 nan 0.000 0.479 307 K N -1.508 118.910 120.400 0.029 0.000 3.096 307 K HA -0.161 4.159 4.320 -0.001 0.000 0.266 307 K C -0.999 175.615 176.600 0.023 0.000 1.043 307 K CA 0.212 56.511 56.287 0.019 0.000 0.758 307 K CB -1.829 30.686 32.500 0.024 0.000 1.260 307 K HN 0.327 nan 8.250 nan 0.000 0.481 308 L N 1.719 122.963 121.223 0.036 0.000 2.410 308 L HA 0.033 4.373 4.340 -0.001 0.000 0.273 308 L C 0.942 177.818 176.870 0.010 0.000 1.152 308 L CA 0.630 55.487 54.840 0.028 0.000 0.855 308 L CB 0.612 42.699 42.059 0.047 0.000 1.129 308 L HN 0.100 nan 8.230 nan 0.000 0.463 309 Q N 2.782 122.582 119.800 -0.000 0.000 2.262 309 Q HA 0.060 4.400 4.340 -0.001 0.000 0.272 309 Q C -0.068 175.921 176.000 -0.019 0.000 1.076 309 Q CA -0.114 55.683 55.803 -0.010 0.000 0.905 309 Q CB -0.072 28.656 28.738 -0.017 0.000 1.182 309 Q HN 0.733 nan 8.270 nan 0.000 0.390 310 D N -0.411 119.980 120.400 -0.015 0.000 3.061 310 D HA -0.221 4.418 4.640 -0.001 0.000 0.203 310 D C -0.420 175.865 176.300 -0.025 0.000 1.245 310 D CA 0.225 54.215 54.000 -0.017 0.000 0.812 310 D CB -1.621 39.166 40.800 -0.021 0.000 0.857 310 D HN 0.536 nan 8.370 nan 0.000 0.387 311 c N 1.345 119.935 118.600 -0.017 0.000 2.585 311 c HA 0.654 5.224 4.570 -0.001 0.000 0.406 311 c C 0.653 174.731 174.090 -0.019 0.000 1.312 311 c CA -0.774 55.539 56.329 -0.028 0.000 1.924 311 c CB 0.726 43.227 42.510 -0.015 0.000 2.578 311 c HN 0.571 nan 8.230 nan 0.000 0.580 312 T N 5.893 120.428 114.554 -0.033 0.000 2.794 312 T HA 0.583 4.932 4.350 -0.001 0.000 0.280 312 T C -0.072 174.643 174.700 0.024 0.000 0.987 312 T CA -0.151 61.960 62.100 0.019 0.000 0.993 312 T CB 0.963 69.823 68.868 -0.014 0.000 0.939 312 T HN 0.746 nan 8.240 nan 0.000 0.449 313 M N 2.934 122.602 119.600 0.113 0.000 2.664 313 M HA 0.653 5.132 4.480 -0.001 0.000 0.314 313 M C -1.359 175.074 176.300 0.221 0.000 1.200 313 M CA -1.165 54.199 55.300 0.107 0.000 0.916 313 M CB 2.074 34.726 32.600 0.087 0.000 1.717 313 M HN 0.297 nan 8.290 nan 0.000 0.470 314 L N 2.294 123.607 121.223 0.151 0.000 2.441 314 L HA 0.666 5.005 4.340 -0.001 0.000 0.270 314 L C -1.597 175.291 176.870 0.031 0.000 0.973 314 L CA -0.474 54.451 54.840 0.142 0.000 0.842 314 L CB 1.800 43.975 42.059 0.193 0.000 1.239 314 L HN 0.490 nan 8.230 nan 0.000 0.406 315 V N 4.325 124.234 119.914 -0.008 0.000 2.540 315 V HA 0.602 4.721 4.120 -0.001 0.000 0.302 315 V C -0.756 175.183 176.094 -0.258 0.000 1.035 315 V CA -0.629 61.643 62.300 -0.047 0.000 0.873 315 V CB 2.001 33.889 31.823 0.109 0.000 0.992 315 V HN 0.801 nan 8.190 nan 0.000 0.428 316 N N 3.537 122.034 118.700 -0.338 0.000 2.617 316 N HA 0.617 5.356 4.740 -0.001 0.000 0.263 316 N C 0.517 175.920 175.510 -0.178 0.000 1.074 316 N CA 0.451 53.080 53.050 -0.702 0.000 0.841 316 N CB 1.750 39.632 38.487 -1.008 0.000 1.221 316 N HN 1.075 nan 8.380 nan 0.000 0.529 317 G N 2.325 111.187 108.800 0.104 0.000 2.591 317 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.298 317 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.298 317 G C 0.542 175.305 174.900 -0.229 0.000 1.195 317 G CA 0.715 45.840 45.100 0.041 0.000 0.989 317 G HN 0.620 nan 8.290 nan 0.000 0.551 318 D N 1.221 121.410 120.400 -0.351 0.000 2.355 318 D HA 0.054 4.694 4.640 -0.001 0.000 0.218 318 D C 0.427 176.606 176.300 -0.203 0.000 1.004 318 D CA 0.835 54.462 54.000 -0.620 0.000 0.880 318 D CB -0.147 40.309 40.800 -0.573 0.000 0.911 318 D HN 0.424 nan 8.370 nan 0.000 0.528 319 D N 0.752 121.087 120.400 -0.108 0.000 2.312 319 D HA 0.277 4.917 4.640 -0.001 0.000 0.252 319 D C -0.900 175.386 176.300 -0.024 0.000 1.150 319 D CA -0.453 53.524 54.000 -0.038 0.000 0.870 319 D CB 1.138 41.910 40.800 -0.047 0.000 1.153 319 D HN 0.068 nan 8.370 nan 0.000 0.457 320 L N 5.045 126.295 121.223 0.046 0.000 2.410 320 L HA 0.513 4.852 4.340 -0.001 0.000 0.270 320 L C -1.770 175.103 176.870 0.006 0.000 0.983 320 L CA -0.711 54.164 54.840 0.059 0.000 0.822 320 L CB 1.949 44.111 42.059 0.172 0.000 1.285 320 L HN 0.144 nan 8.230 nan 0.000 0.409 321 V N 5.948 125.822 119.914 -0.067 0.000 2.656 321 V HA 0.805 4.924 4.120 -0.001 0.000 0.307 321 V C -1.471 174.460 176.094 -0.273 0.000 1.051 321 V CA -0.329 61.868 62.300 -0.172 0.000 0.893 321 V CB 2.283 34.046 31.823 -0.099 0.000 0.999 321 V HN 0.615 nan 8.190 nan 0.000 0.426 322 V N 7.687 127.248 119.914 -0.588 0.000 2.540 322 V HA 0.595 4.714 4.120 -0.001 0.000 0.302 322 V C -0.368 175.468 176.094 -0.429 0.000 1.035 322 V CA -0.460 61.478 62.300 -0.602 0.000 0.873 322 V CB 1.850 33.034 31.823 -1.066 0.000 0.992 322 V HN 0.769 nan 8.190 nan 0.000 0.428 323 I N 5.021 125.469 120.570 -0.204 0.000 2.418 323 I HA 0.635 4.804 4.170 -0.001 0.000 0.287 323 I C -0.101 175.944 176.117 -0.119 0.000 1.008 323 I CA -0.313 60.923 61.300 -0.106 0.000 1.104 323 I CB 1.592 39.570 38.000 -0.036 0.000 1.264 323 I HN 0.869 nan 8.210 nan 0.000 0.438 324 C N 2.684 121.917 119.300 -0.112 0.000 3.307 324 C HA 0.596 5.055 4.460 -0.001 0.000 0.350 324 C C -0.390 174.525 174.990 -0.125 0.000 1.549 324 C CA -0.893 58.069 59.018 -0.093 0.000 1.396 324 C CB 1.859 29.581 27.740 -0.030 0.000 1.970 324 C HN 0.603 nan 8.230 nan 0.000 0.441 325 E N 1.694 121.840 120.200 -0.091 0.000 2.316 325 E HA 0.317 4.666 4.350 -0.001 0.000 0.275 325 E C 0.040 176.612 176.600 -0.047 0.000 1.029 325 E CA 0.478 56.823 56.400 -0.091 0.000 0.871 325 E CB 1.679 31.338 29.700 -0.068 0.000 1.022 325 E HN 0.726 nan 8.360 nan 0.000 0.418 326 S N 1.432 117.111 115.700 -0.035 0.000 2.584 326 S HA 0.402 4.872 4.470 -0.001 0.000 0.273 326 S C 0.224 174.833 174.600 0.014 0.000 1.311 326 S CA 0.016 58.239 58.200 0.038 0.000 1.034 326 S CB 0.747 64.019 63.200 0.119 0.000 0.939 326 S HN 0.502 nan 8.310 nan 0.000 0.513 327 A N 2.770 125.607 122.820 0.029 0.000 2.606 327 A HA 0.669 4.988 4.320 -0.001 0.000 0.290 327 A C 0.743 178.331 177.584 0.006 0.000 1.174 327 A CA 0.128 52.170 52.037 0.008 0.000 0.958 327 A CB -0.733 18.271 19.000 0.007 0.000 1.194 327 A HN 1.939 nan 8.150 nan 0.000 0.526 328 G N -0.780 108.023 108.800 0.005 0.000 2.712 328 G HA2 0.051 4.011 3.960 -0.001 0.000 0.686 328 G HA3 0.051 4.011 3.960 -0.001 0.000 0.686 328 G C 0.628 175.537 174.900 0.015 0.000 1.181 328 G CA 0.107 45.192 45.100 -0.025 0.000 0.762 328 G HN 1.286 nan 8.290 nan 0.000 0.641 329 T N -1.239 113.298 114.554 -0.028 0.000 2.653 329 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 329 T C 2.089 176.827 174.700 0.062 0.000 1.035 329 T CA 2.353 64.489 62.100 0.059 0.000 1.154 329 T CB -0.268 68.596 68.868 -0.005 0.000 0.862 329 T HN 0.627 nan 8.240 nan 0.000 0.441 330 Q N 0.873 120.686 119.800 0.022 0.000 2.050 330 Q HA -0.032 4.308 4.340 -0.001 0.000 0.202 330 Q C 2.390 178.399 176.000 0.016 0.000 0.980 330 Q CA 1.927 57.740 55.803 0.016 0.000 0.840 330 Q CB -0.620 28.120 28.738 0.004 0.000 0.898 330 Q HN 0.655 nan 8.270 nan 0.000 0.424 331 E N 1.083 121.292 120.200 0.014 0.000 2.106 331 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 331 E C 1.368 177.975 176.600 0.012 0.000 0.984 331 E CA 1.099 57.505 56.400 0.010 0.000 0.806 331 E CB -0.062 29.642 29.700 0.008 0.000 0.750 331 E HN 0.215 nan 8.360 nan 0.000 0.458 332 D N -0.105 120.316 120.400 0.034 0.000 2.117 332 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 332 D C 1.746 178.033 176.300 -0.022 0.000 0.987 332 D CA 1.537 55.552 54.000 0.025 0.000 0.829 332 D CB -0.452 40.413 40.800 0.108 0.000 0.961 332 D HN 0.305 nan 8.370 nan 0.000 0.460 333 A N 1.013 123.835 122.820 0.003 0.000 1.933 333 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 333 A C 2.313 179.878 177.584 -0.031 0.000 1.175 333 A CA 2.236 54.262 52.037 -0.019 0.000 0.628 333 A CB -0.654 18.350 19.000 0.007 0.000 0.814 333 A HN 0.243 nan 8.150 nan 0.000 0.444 334 A N -0.560 122.251 122.820 -0.016 0.000 1.873 334 A HA -0.050 4.269 4.320 -0.001 0.000 0.215 334 A C 2.441 180.014 177.584 -0.019 0.000 1.186 334 A CA 1.998 54.027 52.037 -0.013 0.000 0.616 334 A CB -0.916 18.081 19.000 -0.005 0.000 0.823 334 A HN 0.453 nan 8.150 nan 0.000 0.442 335 S N -0.061 115.623 115.700 -0.026 0.000 2.370 335 S HA -0.124 4.346 4.470 -0.001 0.000 0.226 335 S C 1.823 176.397 174.600 -0.045 0.000 1.033 335 S CA 1.455 59.640 58.200 -0.024 0.000 1.011 335 S CB -0.463 62.719 63.200 -0.030 0.000 0.852 335 S HN 0.491 nan 8.310 nan 0.000 0.457 336 L N 0.899 122.042 121.223 -0.133 0.000 2.083 336 L HA -0.091 4.249 4.340 -0.001 0.000 0.209 336 L C 2.722 179.570 176.870 -0.036 0.000 1.083 336 L CA 1.137 55.848 54.840 -0.215 0.000 0.752 336 L CB -0.320 41.526 42.059 -0.356 0.000 0.899 336 L HN 0.258 nan 8.230 nan 0.000 0.433 337 R N -0.924 119.564 120.500 -0.020 0.000 2.092 337 R HA -0.108 4.231 4.340 -0.001 0.000 0.231 337 R C 2.147 178.458 176.300 0.018 0.000 1.119 337 R CA 1.100 57.206 56.100 0.010 0.000 0.970 337 R CB -0.344 29.955 30.300 -0.002 0.000 0.864 337 R HN 0.230 nan 8.270 nan 0.000 0.440 338 V N 0.659 120.584 119.914 0.018 0.000 2.379 338 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 338 V C 1.914 178.015 176.094 0.012 0.000 1.044 338 V CA 1.505 63.809 62.300 0.008 0.000 1.036 338 V CB -0.550 31.282 31.823 0.015 0.000 0.664 338 V HN 0.182 nan 8.190 nan 0.000 0.453 339 F N 1.593 121.486 119.950 -0.096 0.000 2.095 339 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 339 F C 2.438 178.162 175.800 -0.127 0.000 1.104 339 F CA 2.344 60.279 58.000 -0.108 0.000 1.232 339 F CB -0.534 38.390 39.000 -0.127 0.000 0.987 339 F HN 0.112 nan 8.300 nan 0.000 0.475 340 T N 0.071 114.672 114.554 0.078 0.000 2.788 340 T HA -0.179 4.171 4.350 -0.001 0.000 0.268 340 T C 1.693 176.366 174.700 -0.046 0.000 1.044 340 T CA 1.700 63.846 62.100 0.076 0.000 1.139 340 T CB -0.332 68.674 68.868 0.231 0.000 0.867 340 T HN 0.412 nan 8.240 nan 0.000 0.454 341 E N 1.128 121.284 120.200 -0.073 0.000 2.106 341 E HA -0.036 4.314 4.350 -0.001 0.000 0.192 341 E C 2.576 179.042 176.600 -0.223 0.000 0.984 341 E CA 0.945 57.280 56.400 -0.109 0.000 0.806 341 E CB -0.202 29.448 29.700 -0.084 0.000 0.750 341 E HN 0.486 nan 8.360 nan 0.000 0.458 342 A N 1.361 123.992 122.820 -0.315 0.000 1.873 342 A HA -0.168 4.152 4.320 -0.001 0.000 0.215 342 A C 2.173 179.342 177.584 -0.693 0.000 1.186 342 A CA 1.166 52.875 52.037 -0.548 0.000 0.616 342 A CB -0.293 18.421 19.000 -0.478 0.000 0.823 342 A HN 0.104 nan 8.150 nan 0.000 0.442 343 M N -0.197 119.113 119.600 -0.484 0.000 2.149 343 M HA -0.117 4.363 4.480 -0.001 0.000 0.261 343 M C 2.164 178.403 176.300 -0.101 0.000 1.064 343 M CA 2.006 57.150 55.300 -0.261 0.000 1.102 343 M CB -1.906 30.480 32.600 -0.357 0.000 1.369 343 M HN 0.449 nan 8.290 nan 0.000 0.408 344 T N 0.043 114.530 114.554 -0.112 0.000 2.746 344 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 344 T C 1.959 176.601 174.700 -0.096 0.000 1.039 344 T CA 1.079 63.145 62.100 -0.056 0.000 1.142 344 T CB -0.175 68.665 68.868 -0.047 0.000 0.866 344 T HN 0.384 nan 8.240 nan 0.000 0.444 345 R N -0.045 120.327 120.500 -0.214 0.000 2.148 345 R HA -0.035 4.305 4.340 -0.001 0.000 0.227 345 R C 1.484 177.718 176.300 -0.109 0.000 1.103 345 R CA 0.986 56.960 56.100 -0.210 0.000 0.983 345 R CB -0.204 29.897 30.300 -0.332 0.000 0.874 345 R HN 0.442 nan 8.270 nan 0.000 0.451 346 Y N -0.059 120.188 120.300 -0.088 0.000 2.471 346 Y HA 0.128 4.678 4.550 0.000 0.000 0.286 346 Y C 0.785 176.641 175.900 -0.075 0.000 1.188 346 Y CA -0.519 57.519 58.100 -0.103 0.000 1.286 346 Y CB -0.052 38.373 38.460 -0.058 0.000 1.072 346 Y HN -0.075 nan 8.280 nan 0.000 0.517 347 S N 0.143 115.887 115.700 0.074 0.000 3.978 347 S HA -0.071 4.398 4.470 -0.001 0.000 0.402 347 S C -0.079 174.541 174.600 0.034 0.000 0.927 347 S CA 0.468 58.693 58.200 0.043 0.000 1.197 347 S CB -1.401 61.813 63.200 0.023 0.000 0.855 347 S HN 0.756 nan 8.310 nan 0.000 0.524 348 A N 2.027 124.890 122.820 0.071 0.000 3.448 348 A HA 0.550 4.870 4.320 -0.001 0.000 0.232 348 A C -2.281 175.430 177.584 0.212 0.000 1.018 348 A CA -0.515 51.595 52.037 0.122 0.000 0.996 348 A CB 0.867 19.982 19.000 0.192 0.000 1.283 348 A HN 0.458 nan 8.150 nan 0.000 0.586 349 P HA 0.270 nan 4.420 nan 0.000 0.272 349 P C -2.889 174.472 177.300 0.102 0.000 1.230 349 P CA -0.871 62.289 63.100 0.100 0.000 0.788 349 P CB 0.588 32.276 31.700 -0.020 0.000 0.949 350 P HA 0.117 nan 4.420 nan 0.000 0.281 350 P C 0.601 177.838 177.300 -0.106 0.000 1.249 350 P CA 0.002 63.011 63.100 -0.151 0.000 0.810 350 P CB 1.090 32.708 31.700 -0.136 0.000 1.008 351 G N 2.069 110.793 108.800 -0.127 0.000 2.655 351 G HA2 0.016 3.976 3.960 -0.001 0.000 0.217 351 G HA3 0.016 3.976 3.960 -0.001 0.000 0.217 351 G C -0.098 174.760 174.900 -0.069 0.000 1.279 351 G CA 0.193 45.250 45.100 -0.071 0.000 0.870 351 G HN 0.470 nan 8.290 nan 0.000 0.560 352 D N 2.142 122.496 120.400 -0.077 0.000 2.198 352 D HA 0.325 4.964 4.640 -0.001 0.000 0.245 352 D C -2.206 174.057 176.300 -0.062 0.000 1.079 352 D CA -1.094 52.874 54.000 -0.053 0.000 0.854 352 D CB 1.691 42.469 40.800 -0.037 0.000 1.148 352 D HN 0.109 nan 8.370 nan 0.000 0.456 353 P HA 0.095 nan 4.420 nan 0.000 0.265 353 P C -2.400 174.910 177.300 0.016 0.000 1.193 353 P CA -0.909 62.191 63.100 -0.000 0.000 0.765 353 P CB -0.164 31.541 31.700 0.009 0.000 0.823 354 P HA 0.103 nan 4.420 nan 0.000 0.271 354 P C -0.727 176.579 177.300 0.010 0.000 1.216 354 P CA 0.118 63.279 63.100 0.101 0.000 0.771 354 P CB 0.687 32.534 31.700 0.246 0.000 0.864 355 Q N 4.109 123.928 119.800 0.030 0.000 2.340 355 Q HA 0.575 4.914 4.340 -0.001 0.000 0.268 355 Q C -2.695 173.300 176.000 -0.009 0.000 1.031 355 Q CA -2.414 53.385 55.803 -0.007 0.000 0.804 355 Q CB 2.192 30.937 28.738 0.012 0.000 1.286 355 Q HN 0.275 nan 8.270 nan 0.000 0.448 356 P HA 0.093 nan 4.420 nan 0.000 0.271 356 P C -0.889 176.247 177.300 -0.274 0.000 1.216 356 P CA 0.141 63.146 63.100 -0.159 0.000 0.776 356 P CB 1.010 32.596 31.700 -0.189 0.000 0.881 357 E N 1.936 121.932 120.200 -0.340 0.000 2.256 357 E HA 0.251 4.600 4.350 -0.001 0.000 0.267 357 E C -0.569 175.796 176.600 -0.391 0.000 0.892 357 E CA -0.497 55.740 56.400 -0.271 0.000 0.775 357 E CB 1.431 31.095 29.700 -0.060 0.000 1.207 357 E HN 0.439 nan 8.360 nan 0.000 0.420 358 Y N -0.346 120.103 120.300 0.249 0.000 2.641 358 Y HA 0.199 4.748 4.550 -0.001 0.000 0.248 358 Y C 0.145 176.291 175.900 0.410 0.000 1.170 358 Y CA -0.435 57.880 58.100 0.359 0.000 1.201 358 Y CB 1.060 39.630 38.460 0.183 0.000 1.232 358 Y HN 0.225 nan 8.280 nan 0.000 0.537 359 D N 0.586 121.121 120.400 0.226 0.000 2.505 359 D HA 0.114 4.754 4.640 -0.001 0.000 0.250 359 D C 0.766 176.809 176.300 -0.427 0.000 1.164 359 D CA -0.285 53.697 54.000 -0.030 0.000 0.870 359 D CB 1.659 42.462 40.800 0.005 0.000 1.160 359 D HN 0.132 nan 8.370 nan 0.000 0.549 360 L N 4.503 125.105 121.223 -1.036 0.000 2.051 360 L HA -0.165 4.175 4.340 -0.001 0.000 0.214 360 L C 1.637 178.173 176.870 -0.557 0.000 1.076 360 L CA 2.064 56.174 54.840 -1.216 0.000 0.758 360 L CB -0.336 40.837 42.059 -1.476 0.000 0.890 360 L HN 0.511 nan 8.230 nan 0.000 0.433 361 E N -0.797 119.176 120.200 -0.377 0.000 2.333 361 E HA -0.176 4.174 4.350 -0.001 0.000 0.198 361 E C 1.922 178.425 176.600 -0.163 0.000 1.007 361 E CA 0.919 57.187 56.400 -0.221 0.000 0.845 361 E CB -0.209 29.405 29.700 -0.142 0.000 0.766 361 E HN 0.555 nan 8.360 nan 0.000 0.507 362 L N 0.789 121.916 121.223 -0.161 0.000 2.592 362 L HA 0.182 4.522 4.340 -0.001 0.000 0.227 362 L C 0.599 177.413 176.870 -0.092 0.000 1.127 362 L CA -0.108 54.674 54.840 -0.096 0.000 0.884 362 L CB 0.164 42.190 42.059 -0.055 0.000 1.065 362 L HN 0.036 nan 8.230 nan 0.000 0.457 363 I N 0.133 120.621 120.570 -0.137 0.000 2.315 363 I HA 0.130 4.300 4.170 -0.001 0.000 0.291 363 I C -0.005 176.062 176.117 -0.082 0.000 1.006 363 I CA 0.098 61.336 61.300 -0.102 0.000 1.265 363 I CB 1.434 39.353 38.000 -0.134 0.000 1.387 363 I HN -0.099 nan 8.210 nan 0.000 0.475 364 T N 5.083 119.610 114.554 -0.045 0.000 2.758 364 T HA 0.456 4.806 4.350 -0.001 0.000 0.285 364 T C -0.250 174.442 174.700 -0.013 0.000 0.981 364 T CA -0.577 61.507 62.100 -0.028 0.000 0.965 364 T CB 0.947 69.804 68.868 -0.019 0.000 0.927 364 T HN 0.721 nan 8.240 nan 0.000 0.448 365 S N 1.012 116.707 115.700 -0.007 0.000 2.548 365 S HA 0.437 4.907 4.470 -0.001 0.000 0.276 365 S C 0.094 174.706 174.600 0.021 0.000 1.129 365 S CA -0.783 57.416 58.200 -0.002 0.000 0.931 365 S CB 0.695 63.881 63.200 -0.024 0.000 1.068 365 S HN 0.889 nan 8.310 nan 0.000 0.480 366 C N 2.170 121.487 119.300 0.027 0.000 4.454 366 C HA -0.176 4.284 4.460 -0.001 0.000 0.298 366 C C 1.335 176.391 174.990 0.110 0.000 1.384 366 C CA 0.769 59.825 59.018 0.063 0.000 2.002 366 C CB -3.166 24.607 27.740 0.056 0.000 1.249 366 C HN 1.735 nan 8.230 nan 0.000 0.783 367 S N -1.336 114.411 115.700 0.078 0.000 3.358 367 S HA -0.204 4.266 4.470 -0.001 0.000 0.309 367 S C 0.287 174.931 174.600 0.073 0.000 1.247 367 S CA 1.293 59.535 58.200 0.070 0.000 0.961 367 S CB -0.802 62.454 63.200 0.092 0.000 1.074 367 S HN 1.012 nan 8.310 nan 0.000 0.625 368 S N 1.584 117.336 115.700 0.087 0.000 2.667 368 S HA 0.793 5.263 4.470 -0.001 0.000 0.292 368 S C -0.397 174.222 174.600 0.031 0.000 1.126 368 S CA -0.893 57.368 58.200 0.102 0.000 0.881 368 S CB 1.820 65.163 63.200 0.238 0.000 1.132 368 S HN 0.609 nan 8.310 nan 0.000 0.492 369 N N -0.797 117.907 118.700 0.006 0.000 2.494 369 N HA 0.411 5.151 4.740 -0.001 0.000 0.270 369 N C -1.669 173.777 175.510 -0.106 0.000 1.285 369 N CA -0.567 52.446 53.050 -0.062 0.000 0.812 369 N CB 1.099 39.538 38.487 -0.080 0.000 1.557 369 N HN 0.333 nan 8.380 nan 0.000 0.487 370 V N 0.530 120.352 119.914 -0.154 0.000 2.649 370 V HA 0.452 4.572 4.120 -0.001 0.000 0.292 370 V C 0.475 176.435 176.094 -0.223 0.000 1.055 370 V CA 0.009 62.194 62.300 -0.191 0.000 1.023 370 V CB 0.989 32.694 31.823 -0.197 0.000 0.992 370 V HN 0.854 nan 8.190 nan 0.000 0.480 371 S N 2.762 118.251 115.700 -0.351 0.000 2.720 371 S HA 0.817 5.286 4.470 -0.001 0.000 0.287 371 S C -1.332 173.143 174.600 -0.208 0.000 1.168 371 S CA -0.447 57.566 58.200 -0.312 0.000 0.832 371 S CB 2.061 65.010 63.200 -0.418 0.000 1.166 371 S HN 0.687 nan 8.310 nan 0.000 0.493 372 V N 0.806 120.695 119.914 -0.042 0.000 2.962 372 V HA 1.003 5.123 4.120 -0.001 0.000 0.313 372 V C -0.356 175.706 176.094 -0.054 0.000 1.099 372 V CA 0.337 62.576 62.300 -0.100 0.000 0.971 372 V CB 1.373 32.994 31.823 -0.336 0.000 1.028 372 V HN 1.388 nan 8.190 nan 0.000 0.430 373 A N 4.134 126.772 122.820 -0.304 0.000 2.593 373 A HA 0.898 5.218 4.320 -0.001 0.000 0.304 373 A C -1.486 175.582 177.584 -0.860 0.000 1.233 373 A CA -0.544 51.147 52.037 -0.577 0.000 0.661 373 A CB 1.688 20.246 19.000 -0.736 0.000 1.338 373 A HN 0.933 nan 8.150 nan 0.000 0.495 374 H N 0.398 119.126 119.070 -0.570 0.000 2.717 374 H HA 0.436 4.992 4.556 -0.001 0.000 0.366 374 H C -1.189 173.821 175.328 -0.530 0.000 1.132 374 H CA -0.243 55.488 56.048 -0.529 0.000 1.180 374 H CB 1.822 31.237 29.762 -0.578 0.000 1.678 374 H HN 0.911 nan 8.280 nan 0.000 0.537 375 D N 0.470 120.806 120.400 -0.108 0.000 2.478 375 D HA 0.264 4.904 4.640 -0.001 0.000 0.269 375 D C 1.379 177.788 176.300 0.182 0.000 1.232 375 D CA -0.378 53.623 54.000 0.003 0.000 1.059 375 D CB 0.434 41.233 40.800 -0.001 0.000 1.104 375 D HN 0.418 nan 8.370 nan 0.000 0.566 376 A N -0.311 122.601 122.820 0.154 0.000 1.986 376 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 376 A C 2.022 179.667 177.584 0.102 0.000 1.171 376 A CA 1.938 54.050 52.037 0.125 0.000 0.640 376 A CB -1.021 18.017 19.000 0.062 0.000 0.811 376 A HN 0.462 nan 8.150 nan 0.000 0.451 377 S N -1.791 113.957 115.700 0.080 0.000 2.603 377 S HA 0.343 4.813 4.470 -0.001 0.000 0.220 377 S C 1.497 176.125 174.600 0.048 0.000 0.967 377 S CA 0.890 59.120 58.200 0.050 0.000 0.920 377 S CB -0.022 63.198 63.200 0.034 0.000 0.773 377 S HN 1.639 nan 8.310 nan 0.000 0.529 378 G N 1.952 110.803 108.800 0.086 0.000 2.179 378 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.260 378 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.260 378 G C 0.125 175.037 174.900 0.020 0.000 0.977 378 G CA 0.424 45.530 45.100 0.011 0.000 0.641 378 G HN 0.537 nan 8.290 nan 0.000 0.533 379 K N 0.806 121.245 120.400 0.066 0.000 2.295 379 K HA 0.428 4.748 4.320 -0.001 0.000 0.270 379 K C 0.729 177.402 176.600 0.122 0.000 1.011 379 K CA -0.647 55.686 56.287 0.078 0.000 0.953 379 K CB 0.297 32.816 32.500 0.031 0.000 0.956 379 K HN 0.280 nan 8.250 nan 0.000 0.477 380 R N 1.861 122.397 120.500 0.061 0.000 2.442 380 R HA 0.140 4.480 4.340 -0.001 0.000 0.291 380 R C -0.746 175.379 176.300 -0.293 0.000 1.069 380 R CA -0.236 55.739 56.100 -0.208 0.000 1.022 380 R CB 1.143 31.303 30.300 -0.233 0.000 0.976 380 R HN 0.359 nan 8.270 nan 0.000 0.443 381 V N 5.501 125.172 119.914 -0.405 0.000 2.525 381 V HA 0.345 4.465 4.120 -0.001 0.000 0.299 381 V C -1.447 174.490 176.094 -0.263 0.000 1.034 381 V CA -0.749 61.394 62.300 -0.261 0.000 0.863 381 V CB 1.235 32.969 31.823 -0.148 0.000 0.999 381 V HN 0.608 nan 8.190 nan 0.000 0.423 382 Y N 7.759 128.068 120.300 0.015 0.000 2.304 382 Y HA 0.653 5.203 4.550 -0.001 0.000 0.328 382 Y C 0.090 176.057 175.900 0.112 0.000 1.123 382 Y CA 0.126 58.237 58.100 0.019 0.000 1.218 382 Y CB 1.132 39.560 38.460 -0.053 0.000 1.207 382 Y HN 0.806 nan 8.280 nan 0.000 0.495 383 Y N 0.698 121.052 120.300 0.090 0.000 2.625 383 Y HA 0.696 5.246 4.550 -0.000 0.000 0.338 383 Y C -2.136 173.820 175.900 0.093 0.000 1.123 383 Y CA -2.130 56.008 58.100 0.065 0.000 1.046 383 Y CB 0.689 39.157 38.460 0.013 0.000 1.299 383 Y HN 0.438 nan 8.280 nan 0.000 0.464 384 L N 2.141 123.420 121.223 0.093 0.000 2.289 384 L HA 0.751 5.091 4.340 -0.001 0.000 0.285 384 L C 0.020 177.057 176.870 0.279 0.000 1.049 384 L CA 0.450 55.343 54.840 0.088 0.000 0.804 384 L CB 1.326 43.486 42.059 0.168 0.000 1.195 384 L HN 1.054 nan 8.230 nan 0.000 0.428 385 T N 4.418 119.075 114.554 0.171 0.000 2.696 385 T HA 0.878 5.227 4.350 -0.001 0.000 0.291 385 T C -1.138 173.619 174.700 0.095 0.000 1.095 385 T CA -0.529 61.729 62.100 0.263 0.000 1.026 385 T CB 1.154 70.154 68.868 0.219 0.000 1.390 385 T HN 0.873 nan 8.240 nan 0.000 0.513 386 R N 0.374 120.874 120.500 0.001 0.000 2.741 386 R HA 0.456 4.795 4.340 -0.001 0.000 0.274 386 R C -1.622 174.489 176.300 -0.315 0.000 1.029 386 R CA -1.000 54.997 56.100 -0.171 0.000 0.880 386 R CB 0.251 30.377 30.300 -0.290 0.000 1.264 386 R HN 0.528 nan 8.270 nan 0.000 0.465 387 D N 1.594 121.817 120.400 -0.296 0.000 2.425 387 D HA 0.077 4.717 4.640 -0.001 0.000 0.247 387 D C -1.389 174.547 176.300 -0.605 0.000 1.147 387 D CA -1.493 52.296 54.000 -0.351 0.000 0.879 387 D CB 1.362 42.038 40.800 -0.206 0.000 1.179 387 D HN 0.357 nan 8.370 nan 0.000 0.456 388 P HA -0.015 nan 4.420 nan 0.000 0.245 388 P C 1.152 178.147 177.300 -0.508 0.000 1.206 388 P CA 0.194 62.649 63.100 -1.075 0.000 0.781 388 P CB 0.349 31.265 31.700 -1.306 0.000 0.994 389 T N 0.278 114.648 114.554 -0.306 0.000 2.597 389 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 389 T C 1.825 176.475 174.700 -0.082 0.000 1.053 389 T CA 2.586 64.603 62.100 -0.139 0.000 1.165 389 T CB -1.306 67.519 68.868 -0.070 0.000 0.863 389 T HN 0.194 nan 8.240 nan 0.000 0.427 390 T N 2.248 116.760 114.554 -0.070 0.000 2.708 390 T HA -0.058 4.292 4.350 -0.001 0.000 0.266 390 T C -0.533 174.144 174.700 -0.038 0.000 1.037 390 T CA 1.290 63.383 62.100 -0.012 0.000 1.146 390 T CB -1.208 67.691 68.868 0.051 0.000 0.865 390 T HN 0.345 nan 8.240 nan 0.000 0.435 391 P HA 0.019 nan 4.420 nan 0.000 0.216 391 P C 1.459 178.804 177.300 0.075 0.000 1.150 391 P CA 0.895 64.001 63.100 0.010 0.000 0.837 391 P CB -0.150 31.512 31.700 -0.063 0.000 0.786 392 L N -1.625 119.601 121.223 0.004 0.000 2.156 392 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 392 L C 2.380 179.307 176.870 0.096 0.000 1.095 392 L CA 1.126 56.004 54.840 0.064 0.000 0.770 392 L CB -0.957 41.101 42.059 -0.002 0.000 0.914 392 L HN -0.050 nan 8.230 nan 0.000 0.439 393 A N 0.290 123.150 122.820 0.068 0.000 1.930 393 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 393 A C 2.377 180.040 177.584 0.131 0.000 1.175 393 A CA 1.192 53.287 52.037 0.096 0.000 0.627 393 A CB -0.332 18.702 19.000 0.057 0.000 0.815 393 A HN 0.300 nan 8.150 nan 0.000 0.443 394 R N -0.568 119.986 120.500 0.090 0.000 2.090 394 R HA 0.029 4.369 4.340 -0.001 0.000 0.228 394 R C 2.449 178.912 176.300 0.272 0.000 1.110 394 R CA 0.996 57.165 56.100 0.115 0.000 0.973 394 R CB -0.388 29.922 30.300 0.017 0.000 0.869 394 R HN 0.491 nan 8.270 nan 0.000 0.440 395 A N 1.388 124.393 122.820 0.309 0.000 1.902 395 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 395 A C 2.365 180.214 177.584 0.442 0.000 1.181 395 A CA 1.679 54.020 52.037 0.506 0.000 0.623 395 A CB -0.597 18.731 19.000 0.546 0.000 0.818 395 A HN 0.382 nan 8.150 nan 0.000 0.443 396 A N -1.423 121.558 122.820 0.268 0.000 1.902 396 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 396 A C 2.096 179.793 177.584 0.189 0.000 1.181 396 A CA 1.409 53.550 52.037 0.174 0.000 0.623 396 A CB -0.817 18.265 19.000 0.137 0.000 0.818 396 A HN 0.839 nan 8.150 nan 0.000 0.443 397 W N 1.089 122.436 121.300 0.079 0.000 2.381 397 W HA -0.107 4.553 4.660 -0.001 0.000 0.301 397 W C 1.449 178.016 176.519 0.081 0.000 1.205 397 W CA 1.760 59.133 57.345 0.048 0.000 1.285 397 W CB -0.232 29.237 29.460 0.014 0.000 1.133 397 W HN 0.554 nan 8.180 nan 0.000 0.521 398 E N -0.747 119.719 120.200 0.444 0.000 2.478 398 E HA -0.097 4.252 4.350 -0.001 0.000 0.198 398 E C 1.809 178.607 176.600 0.329 0.000 1.046 398 E CA 1.045 57.689 56.400 0.406 0.000 0.870 398 E CB -0.061 29.937 29.700 0.497 0.000 0.818 398 E HN 0.067 nan 8.360 nan 0.000 0.527 399 T N 0.151 114.853 114.554 0.246 0.000 2.985 399 T HA 0.020 4.370 4.350 -0.001 0.000 0.266 399 T C 1.650 176.328 174.700 -0.036 0.000 1.076 399 T CA 1.070 63.241 62.100 0.118 0.000 1.135 399 T CB 0.194 69.139 68.868 0.127 0.000 0.890 399 T HN 0.215 nan 8.240 nan 0.000 0.480 400 A N 0.236 122.991 122.820 -0.108 0.000 2.419 400 A HA 0.386 4.706 4.320 -0.001 0.000 0.233 400 A C 0.723 178.155 177.584 -0.254 0.000 1.217 400 A CA -0.186 51.730 52.037 -0.203 0.000 0.944 400 A CB 0.594 19.439 19.000 -0.258 0.000 1.025 400 A HN 0.085 nan 8.150 nan 0.000 0.524 401 R N 0.286 120.661 120.500 -0.208 0.000 2.564 401 R HA 0.363 4.703 4.340 -0.001 0.000 0.284 401 R C -1.726 174.556 176.300 -0.031 0.000 1.031 401 R CA -0.458 55.556 56.100 -0.144 0.000 0.904 401 R CB 0.954 31.224 30.300 -0.051 0.000 1.199 401 R HN 0.499 nan 8.270 nan 0.000 0.443 402 H N 0.702 119.847 119.070 0.125 0.000 2.580 402 H HA 0.260 4.816 4.556 -0.001 0.000 0.322 402 H C 0.511 175.912 175.328 0.122 0.000 1.082 402 H CA 0.226 56.352 56.048 0.130 0.000 1.383 402 H CB 1.172 30.983 29.762 0.082 0.000 1.450 402 H HN 0.557 nan 8.280 nan 0.000 0.505 403 T N -0.006 114.687 114.554 0.231 0.000 2.924 403 T HA 0.240 4.590 4.350 -0.001 0.000 0.291 403 T C -1.751 172.974 174.700 0.041 0.000 1.045 403 T CA -2.181 59.994 62.100 0.126 0.000 1.015 403 T CB 1.689 70.624 68.868 0.112 0.000 1.103 403 T HN 0.248 nan 8.240 nan 0.000 0.496 404 P HA 0.048 nan 4.420 nan 0.000 0.216 404 P C -0.133 177.133 177.300 -0.056 0.000 1.150 404 P CA 0.555 63.607 63.100 -0.079 0.000 0.837 404 P CB 0.085 31.731 31.700 -0.090 0.000 0.786 405 V N 1.237 121.123 119.914 -0.047 0.000 2.378 405 V HA 0.188 4.307 4.120 -0.001 0.000 0.288 405 V C -0.082 175.968 176.094 -0.073 0.000 1.016 405 V CA -0.812 61.450 62.300 -0.064 0.000 0.840 405 V CB 1.335 33.117 31.823 -0.067 0.000 0.994 405 V HN 0.023 nan 8.190 nan 0.000 0.431 406 N N 3.394 122.009 118.700 -0.142 0.000 2.508 406 N HA 0.026 4.765 4.740 -0.001 0.000 0.253 406 N C 1.473 176.761 175.510 -0.370 0.000 1.145 406 N CA 0.254 53.150 53.050 -0.257 0.000 0.973 406 N CB 1.452 39.659 38.487 -0.466 0.000 1.305 406 N HN 0.840 nan 8.380 nan 0.000 0.506 407 S N 2.236 117.841 115.700 -0.158 0.000 2.400 407 S HA -0.133 4.337 4.470 -0.001 0.000 0.232 407 S C 1.861 176.407 174.600 -0.090 0.000 1.025 407 S CA 0.331 58.476 58.200 -0.092 0.000 0.993 407 S CB -0.428 62.773 63.200 0.001 0.000 0.808 407 S HN 0.798 nan 8.310 nan 0.000 0.478 408 W N 1.440 122.654 121.300 -0.144 0.000 2.363 408 W HA -0.028 4.631 4.660 -0.001 0.000 0.296 408 W C 1.710 178.142 176.519 -0.144 0.000 1.212 408 W CA 0.581 57.794 57.345 -0.219 0.000 1.260 408 W CB -0.996 27.956 29.460 -0.847 0.000 1.131 408 W HN 0.386 nan 8.180 nan 0.000 0.530 409 L N 2.840 123.344 121.223 -1.199 0.000 2.072 409 L HA 0.219 4.559 4.340 -0.001 0.000 0.205 409 L C 2.602 179.244 176.870 -0.380 0.000 1.079 409 L CA 2.756 56.975 54.840 -1.035 0.000 0.752 409 L CB -1.340 39.899 42.059 -1.367 0.000 0.906 409 L HN 0.019 nan 8.230 nan 0.000 0.436 410 G N -0.676 107.936 108.800 -0.313 0.000 2.422 410 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.218 410 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.218 410 G C 1.425 176.311 174.900 -0.023 0.000 1.140 410 G CA 0.665 45.672 45.100 -0.156 0.000 0.775 410 G HN 0.435 nan 8.290 nan 0.000 0.545 411 N N 0.413 119.160 118.700 0.078 0.000 2.270 411 N HA 0.037 4.777 4.740 -0.001 0.000 0.181 411 N C 2.181 177.819 175.510 0.215 0.000 1.016 411 N CA 0.408 53.631 53.050 0.289 0.000 0.870 411 N CB -0.023 38.729 38.487 0.441 0.000 0.979 411 N HN 0.329 nan 8.380 nan 0.000 0.431 412 I N 0.807 121.463 120.570 0.143 0.000 2.252 412 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 412 I C 1.988 178.143 176.117 0.062 0.000 1.102 412 I CA 0.737 62.108 61.300 0.118 0.000 1.385 412 I CB -0.067 38.073 38.000 0.233 0.000 1.064 412 I HN 0.020 nan 8.210 nan 0.000 0.414 413 I N 0.049 120.656 120.570 0.061 0.000 2.179 413 I HA -0.308 3.862 4.170 -0.001 0.000 0.242 413 I C 2.479 178.671 176.117 0.126 0.000 1.088 413 I CA 1.292 62.653 61.300 0.101 0.000 1.357 413 I CB -0.231 37.811 38.000 0.069 0.000 1.051 413 I HN 0.221 nan 8.210 nan 0.000 0.409 414 M N -0.697 118.886 119.600 -0.029 0.000 2.254 414 M HA -0.111 4.369 4.480 -0.001 0.000 0.265 414 M C 1.026 177.050 176.300 -0.461 0.000 1.066 414 M CA 1.692 56.849 55.300 -0.240 0.000 1.123 414 M CB -0.750 31.567 32.600 -0.472 0.000 1.388 414 M HN 0.196 nan 8.290 nan 0.000 0.425 415 Y N -0.636 119.653 120.300 -0.017 0.000 2.734 415 Y HA 0.502 5.052 4.550 -0.000 0.000 0.278 415 Y C 1.762 177.406 175.900 -0.426 0.000 1.108 415 Y CA -0.417 57.563 58.100 -0.201 0.000 1.211 415 Y CB -0.997 37.312 38.460 -0.253 0.000 1.182 415 Y HN 0.144 nan 8.280 nan 0.000 0.547 416 A N 0.964 123.568 122.820 -0.360 0.000 1.927 416 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 416 A C -0.371 176.945 177.584 -0.446 0.000 1.185 416 A CA 1.779 53.583 52.037 -0.389 0.000 0.639 416 A CB -1.367 17.400 19.000 -0.390 0.000 0.820 416 A HN 0.293 nan 8.150 nan 0.000 0.451 417 P HA 0.006 nan 4.420 nan 0.000 0.233 417 P C 0.714 177.769 177.300 -0.410 0.000 1.167 417 P CA 1.267 64.101 63.100 -0.444 0.000 0.770 417 P CB -0.398 31.052 31.700 -0.416 0.000 0.837 418 T N -2.432 111.888 114.554 -0.390 0.000 2.898 418 T HA 0.094 4.444 4.350 -0.001 0.000 0.301 418 T C 1.128 175.444 174.700 -0.640 0.000 1.049 418 T CA -0.630 61.190 62.100 -0.467 0.000 1.095 418 T CB 0.561 68.952 68.868 -0.795 0.000 0.976 418 T HN -0.163 nan 8.240 nan 0.000 0.539 419 L N 2.595 123.326 121.223 -0.820 0.000 2.017 419 L HA 0.024 4.364 4.340 -0.001 0.000 0.208 419 L C 2.403 178.971 176.870 -0.503 0.000 1.073 419 L CA 1.727 56.067 54.840 -0.833 0.000 0.745 419 L CB -1.015 40.404 42.059 -1.068 0.000 0.894 419 L HN 0.931 nan 8.230 nan 0.000 0.432 420 W N -0.522 120.568 121.300 -0.351 0.000 2.388 420 W HA 0.035 4.695 4.660 -0.000 0.000 0.294 420 W C 1.998 178.391 176.519 -0.211 0.000 1.212 420 W CA 0.837 58.019 57.345 -0.271 0.000 1.271 420 W CB -1.410 27.927 29.460 -0.204 0.000 1.126 420 W HN 0.331 nan 8.180 nan 0.000 0.535 421 A N 1.878 124.202 122.820 -0.828 0.000 1.930 421 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 421 A C 2.247 179.681 177.584 -0.250 0.000 1.175 421 A CA 1.771 53.473 52.037 -0.559 0.000 0.627 421 A CB -0.693 17.799 19.000 -0.847 0.000 0.815 421 A HN 0.330 nan 8.150 nan 0.000 0.443 422 R N -1.340 118.948 120.500 -0.354 0.000 2.055 422 R HA 0.073 4.412 4.340 -0.001 0.000 0.226 422 R C 2.380 178.530 176.300 -0.251 0.000 1.135 422 R CA 1.431 57.374 56.100 -0.263 0.000 0.959 422 R CB -0.416 29.618 30.300 -0.443 0.000 0.854 422 R HN 0.601 nan 8.270 nan 0.000 0.431 423 M N 0.462 119.734 119.600 -0.547 0.000 2.117 423 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 423 M C 1.633 177.730 176.300 -0.339 0.000 1.065 423 M CA 1.852 56.823 55.300 -0.548 0.000 1.114 423 M CB 0.171 32.444 32.600 -0.544 0.000 1.361 423 M HN 0.116 nan 8.290 nan 0.000 0.408 424 I N -0.974 119.310 120.570 -0.477 0.000 2.962 424 I HA -0.127 4.042 4.170 -0.001 0.000 0.246 424 I C 2.090 178.052 176.117 -0.258 0.000 1.091 424 I CA 0.202 61.010 61.300 -0.820 0.000 1.469 424 I CB -0.421 37.133 38.000 -0.742 0.000 1.324 424 I HN 0.198 nan 8.210 nan 0.000 0.461 425 L N 0.407 121.668 121.223 0.064 0.000 1.989 425 L HA -0.248 4.091 4.340 -0.001 0.000 0.211 425 L C 2.726 179.911 176.870 0.526 0.000 1.071 425 L CA 1.782 56.858 54.840 0.394 0.000 0.749 425 L CB -0.531 41.789 42.059 0.435 0.000 0.890 425 L HN 0.303 nan 8.230 nan 0.000 0.431 426 M N -0.871 119.002 119.600 0.455 0.000 2.065 426 M HA -0.197 4.283 4.480 -0.001 0.000 0.259 426 M C 2.344 179.145 176.300 0.834 0.000 1.069 426 M CA 2.239 57.922 55.300 0.639 0.000 1.110 426 M CB -0.736 32.086 32.600 0.369 0.000 1.328 426 M HN 0.274 nan 8.290 nan 0.000 0.405 427 T N -1.237 113.770 114.554 0.756 0.000 2.622 427 T HA -0.244 4.105 4.350 -0.001 0.000 0.266 427 T C 1.667 176.638 174.700 0.452 0.000 1.047 427 T CA 2.038 64.508 62.100 0.616 0.000 1.159 427 T CB -0.642 68.618 68.868 0.654 0.000 0.863 427 T HN 0.450 nan 8.240 nan 0.000 0.422 428 H N 0.495 119.729 119.070 0.273 0.000 2.267 428 H HA -0.053 4.502 4.556 -0.000 0.000 0.297 428 H C 1.831 177.029 175.328 -0.217 0.000 1.080 428 H CA 1.725 57.811 56.048 0.063 0.000 1.278 428 H CB -0.588 29.088 29.762 -0.143 0.000 1.365 428 H HN 0.364 nan 8.280 nan 0.000 0.489 429 F N -1.208 118.686 119.950 -0.094 0.000 2.259 429 F HA -0.024 4.503 4.527 -0.001 0.000 0.298 429 F C 2.051 177.664 175.800 -0.311 0.000 1.088 429 F CA 0.570 58.275 58.000 -0.492 0.000 1.358 429 F CB -0.494 37.802 39.000 -1.174 0.000 1.040 429 F HN 0.143 nan 8.300 nan 0.000 0.505 430 F N -0.482 119.543 119.950 0.125 0.000 2.234 430 F HA -0.175 4.352 4.527 -0.001 0.000 0.299 430 F C 2.731 178.554 175.800 0.039 0.000 1.087 430 F CA 1.418 59.517 58.000 0.165 0.000 1.340 430 F CB -0.840 38.369 39.000 0.349 0.000 1.031 430 F HN -0.081 nan 8.300 nan 0.000 0.500 431 S N 0.481 116.250 115.700 0.115 0.000 2.359 431 S HA -0.199 4.271 4.470 -0.001 0.000 0.224 431 S C 2.132 176.682 174.600 -0.085 0.000 1.035 431 S CA 1.598 59.792 58.200 -0.010 0.000 1.018 431 S CB -0.481 62.686 63.200 -0.055 0.000 0.876 431 S HN 0.343 nan 8.310 nan 0.000 0.448 432 I N 1.241 121.694 120.570 -0.196 0.000 2.202 432 I HA -0.163 4.006 4.170 -0.001 0.000 0.242 432 I C 2.312 178.378 176.117 -0.086 0.000 1.091 432 I CA 1.127 62.313 61.300 -0.191 0.000 1.368 432 I CB -0.411 37.401 38.000 -0.312 0.000 1.058 432 I HN 0.311 nan 8.210 nan 0.000 0.410 433 L N 0.189 121.363 121.223 -0.081 0.000 2.081 433 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 433 L C 2.559 179.433 176.870 0.007 0.000 1.080 433 L CA 1.441 56.258 54.840 -0.038 0.000 0.754 433 L CB -0.591 41.399 42.059 -0.116 0.000 0.893 433 L HN 0.303 nan 8.230 nan 0.000 0.433 434 L N -0.523 120.717 121.223 0.029 0.000 2.027 434 L HA -0.177 4.162 4.340 -0.001 0.000 0.206 434 L C 2.876 179.756 176.870 0.017 0.000 1.074 434 L CA 1.228 56.096 54.840 0.047 0.000 0.745 434 L CB -0.625 41.471 42.059 0.063 0.000 0.898 434 L HN 0.226 nan 8.230 nan 0.000 0.433 435 A N -0.978 121.839 122.820 -0.007 0.000 1.972 435 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 435 A C 2.054 179.635 177.584 -0.005 0.000 1.169 435 A CA 1.350 53.378 52.037 -0.015 0.000 0.635 435 A CB -0.238 18.739 19.000 -0.038 0.000 0.810 435 A HN 0.426 nan 8.150 nan 0.000 0.446 436 Q N -0.790 119.011 119.800 0.002 0.000 2.319 436 Q HA 0.110 4.450 4.340 -0.001 0.000 0.202 436 Q C -0.542 175.470 176.000 0.021 0.000 0.896 436 Q CA 0.240 56.052 55.803 0.015 0.000 0.942 436 Q CB 0.079 28.834 28.738 0.028 0.000 1.083 436 Q HN 0.772 nan 8.270 nan 0.000 0.510 437 E N 0.919 121.132 120.200 0.023 0.000 2.230 437 E HA -0.237 4.113 4.350 -0.001 0.000 0.206 437 E C -0.387 176.234 176.600 0.034 0.000 1.309 437 E CA 0.260 56.678 56.400 0.030 0.000 0.697 437 E CB -0.953 28.763 29.700 0.026 0.000 1.146 437 E HN 0.422 nan 8.360 nan 0.000 0.363 438 Q N -0.151 119.671 119.800 0.036 0.000 2.115 438 Q HA 0.121 4.461 4.340 -0.001 0.000 0.249 438 Q C 1.049 177.077 176.000 0.047 0.000 0.830 438 Q CA -0.422 55.405 55.803 0.041 0.000 1.104 438 Q CB 0.498 29.262 28.738 0.043 0.000 1.207 438 Q HN 0.207 nan 8.270 nan 0.000 0.464 439 L N 0.966 122.221 121.223 0.053 0.000 2.131 439 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 439 L C 1.424 178.342 176.870 0.081 0.000 1.092 439 L CA 1.984 56.865 54.840 0.069 0.000 0.759 439 L CB 0.064 42.192 42.059 0.116 0.000 0.903 439 L HN 0.266 nan 8.230 nan 0.000 0.435 440 E N -1.311 118.931 120.200 0.070 0.000 2.474 440 E HA 0.002 4.352 4.350 -0.001 0.000 0.194 440 E C 0.724 177.360 176.600 0.058 0.000 1.041 440 E CA 0.010 56.450 56.400 0.066 0.000 0.874 440 E CB -0.227 29.507 29.700 0.057 0.000 0.914 440 E HN 0.186 nan 8.360 nan 0.000 0.498 441 K N 1.840 122.272 120.400 0.055 0.000 2.379 441 K HA 0.357 4.676 4.320 -0.001 0.000 0.284 441 K C -0.365 176.268 176.600 0.057 0.000 1.044 441 K CA -0.279 56.037 56.287 0.049 0.000 0.974 441 K CB 0.503 33.028 32.500 0.040 0.000 0.962 441 K HN 0.109 nan 8.250 nan 0.000 0.474 442 A N 5.372 128.225 122.820 0.055 0.000 2.440 442 A HA 0.347 4.667 4.320 -0.001 0.000 0.251 442 A C -0.502 177.112 177.584 0.050 0.000 1.089 442 A CA -0.287 51.785 52.037 0.059 0.000 0.779 442 A CB 0.114 19.155 19.000 0.069 0.000 1.022 442 A HN 0.758 nan 8.150 nan 0.000 0.492 443 L N 1.916 123.158 121.223 0.032 0.000 2.370 443 L HA 0.412 4.752 4.340 -0.001 0.000 0.266 443 L C -0.843 176.019 176.870 -0.014 0.000 1.002 443 L CA -1.082 53.760 54.840 0.004 0.000 0.818 443 L CB 2.080 44.121 42.059 -0.029 0.000 1.325 443 L HN 0.580 nan 8.230 nan 0.000 0.418 444 D N 1.267 121.662 120.400 -0.008 0.000 2.255 444 D HA 0.503 5.143 4.640 -0.001 0.000 0.249 444 D C -0.442 175.809 176.300 -0.080 0.000 1.078 444 D CA -0.016 53.986 54.000 0.004 0.000 0.896 444 D CB 1.847 42.675 40.800 0.047 0.000 1.194 444 D HN 0.639 nan 8.370 nan 0.000 0.429 445 C N 0.181 119.433 119.300 -0.081 0.000 3.318 445 C HA 0.638 5.097 4.460 -0.001 0.000 0.322 445 C C -1.276 173.669 174.990 -0.074 0.000 1.398 445 C CA -0.851 58.086 59.018 -0.135 0.000 1.339 445 C CB 1.462 29.061 27.740 -0.235 0.000 1.668 445 C HN 0.540 nan 8.230 nan 0.000 0.462 446 Q N 0.629 120.382 119.800 -0.079 0.000 2.337 446 Q HA 0.750 5.090 4.340 -0.001 0.000 0.266 446 Q C -1.293 174.667 176.000 -0.067 0.000 1.023 446 Q CA -0.454 55.331 55.803 -0.029 0.000 0.829 446 Q CB 2.514 31.246 28.738 -0.010 0.000 1.306 446 Q HN 0.725 nan 8.270 nan 0.000 0.449 447 I N 2.782 123.320 120.570 -0.053 0.000 2.439 447 I HA 0.190 4.359 4.170 -0.001 0.000 0.283 447 I C -1.057 175.081 176.117 0.036 0.000 1.023 447 I CA -0.821 60.358 61.300 -0.201 0.000 1.100 447 I CB 0.973 38.572 38.000 -0.669 0.000 1.238 447 I HN 0.666 nan 8.210 nan 0.000 0.445 448 Y N 5.074 125.430 120.300 0.094 0.000 3.589 448 Y HA -0.255 4.294 4.550 -0.001 0.000 0.218 448 Y C 1.462 177.356 175.900 -0.010 0.000 1.234 448 Y CA 1.104 59.272 58.100 0.113 0.000 1.576 448 Y CB -1.961 36.590 38.460 0.152 0.000 1.487 448 Y HN 0.975 nan 8.280 nan 0.000 0.616 449 G N -2.133 106.766 108.800 0.166 0.000 2.253 449 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.251 449 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.251 449 G C 0.470 175.407 174.900 0.061 0.000 0.998 449 G CA 0.173 45.325 45.100 0.086 0.000 0.621 449 G HN 1.587 nan 8.290 nan 0.000 0.524 450 A N -0.385 122.486 122.820 0.086 0.000 2.327 450 A HA 0.623 4.943 4.320 -0.001 0.000 0.283 450 A C 0.668 178.146 177.584 -0.177 0.000 1.127 450 A CA 0.471 52.440 52.037 -0.112 0.000 0.810 450 A CB 0.875 19.766 19.000 -0.182 0.000 1.066 450 A HN 1.518 nan 8.150 nan 0.000 0.492 451 C N 2.995 122.106 119.300 -0.315 0.000 2.347 451 C HA 0.736 5.196 4.460 -0.001 0.000 0.353 451 C C -0.984 173.720 174.990 -0.478 0.000 1.273 451 C CA -0.403 58.499 59.018 -0.193 0.000 1.861 451 C CB -1.435 26.312 27.740 0.011 0.000 2.420 451 C HN 0.649 nan 8.230 nan 0.000 0.542 452 Y N 2.791 122.929 120.300 -0.269 0.000 2.499 452 Y HA 0.462 5.011 4.550 -0.001 0.000 0.347 452 Y C 0.393 176.188 175.900 -0.175 0.000 0.987 452 Y CA -0.452 57.440 58.100 -0.347 0.000 1.044 452 Y CB 1.793 39.949 38.460 -0.506 0.000 1.245 452 Y HN 0.572 nan 8.280 nan 0.000 0.461 453 S N 3.798 119.503 115.700 0.009 0.000 2.420 453 S HA 0.697 5.167 4.470 -0.001 0.000 0.313 453 S C -0.922 173.733 174.600 0.092 0.000 1.079 453 S CA -0.336 57.918 58.200 0.090 0.000 1.104 453 S CB -0.523 62.767 63.200 0.149 0.000 0.969 453 S HN 0.527 nan 8.310 nan 0.000 0.471 454 I N 3.680 124.290 120.570 0.066 0.000 2.608 454 I HA 0.400 4.570 4.170 -0.001 0.000 0.295 454 I C -0.119 176.036 176.117 0.062 0.000 1.049 454 I CA -0.737 60.612 61.300 0.082 0.000 1.063 454 I CB 2.273 40.317 38.000 0.072 0.000 1.248 454 I HN 0.516 nan 8.210 nan 0.000 0.424 455 E N 6.369 126.620 120.200 0.084 0.000 2.167 455 E HA 0.207 4.557 4.350 -0.001 0.000 0.284 455 E C -1.795 174.870 176.600 0.108 0.000 1.016 455 E CA -1.608 54.842 56.400 0.084 0.000 0.817 455 E CB 1.553 31.302 29.700 0.083 0.000 1.080 455 E HN 0.306 nan 8.360 nan 0.000 0.397 456 P HA -0.223 nan 4.420 nan 0.000 0.217 456 P C 1.023 178.494 177.300 0.286 0.000 1.151 456 P CA 1.198 64.399 63.100 0.168 0.000 0.849 456 P CB 0.214 31.943 31.700 0.047 0.000 0.787 457 L N -0.868 120.490 121.223 0.224 0.000 2.261 457 L HA -0.171 4.169 4.340 -0.001 0.000 0.216 457 L C 1.463 178.431 176.870 0.165 0.000 1.114 457 L CA 1.280 56.256 54.840 0.226 0.000 0.777 457 L CB -0.715 41.436 42.059 0.154 0.000 0.910 457 L HN 0.021 nan 8.230 nan 0.000 0.440 458 D N -0.436 120.047 120.400 0.138 0.000 2.349 458 D HA -0.001 4.639 4.640 -0.001 0.000 0.215 458 D C 2.286 178.648 176.300 0.103 0.000 1.016 458 D CA 0.298 54.351 54.000 0.089 0.000 0.870 458 D CB 0.290 41.131 40.800 0.067 0.000 0.917 458 D HN 0.308 nan 8.370 nan 0.000 0.524 459 L N 1.026 122.357 121.223 0.179 0.000 2.021 459 L HA -0.186 4.154 4.340 -0.001 0.000 0.215 459 L C -0.436 176.537 176.870 0.172 0.000 1.074 459 L CA 1.678 56.639 54.840 0.201 0.000 0.760 459 L CB -1.533 40.717 42.059 0.319 0.000 0.889 459 L HN 0.053 nan 8.230 nan 0.000 0.433 460 P HA -0.203 nan 4.420 nan 0.000 0.215 460 P C 1.475 178.828 177.300 0.088 0.000 1.157 460 P CA 1.382 64.529 63.100 0.079 0.000 0.868 460 P CB 0.006 31.576 31.700 -0.216 0.000 0.788 461 Q N -0.794 118.993 119.800 -0.021 0.000 2.050 461 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 461 Q C 2.233 178.219 176.000 -0.022 0.000 0.980 461 Q CA 1.329 57.106 55.803 -0.044 0.000 0.840 461 Q CB -0.724 27.974 28.738 -0.067 0.000 0.898 461 Q HN 0.275 nan 8.270 nan 0.000 0.424 462 I N 0.514 121.075 120.570 -0.014 0.000 2.208 462 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 462 I C 2.218 178.340 176.117 0.009 0.000 1.097 462 I CA 1.188 62.452 61.300 -0.060 0.000 1.363 462 I CB -0.279 37.721 38.000 -0.002 0.000 1.051 462 I HN 0.210 nan 8.210 nan 0.000 0.413 463 I N 0.358 120.993 120.570 0.108 0.000 2.252 463 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 463 I C 2.639 178.773 176.117 0.029 0.000 1.102 463 I CA 1.342 62.714 61.300 0.119 0.000 1.385 463 I CB -0.400 37.656 38.000 0.093 0.000 1.064 463 I HN 0.306 nan 8.210 nan 0.000 0.414 464 E N 1.125 121.388 120.200 0.105 0.000 2.038 464 E HA -0.248 4.102 4.350 -0.001 0.000 0.195 464 E C 2.407 179.009 176.600 0.003 0.000 1.000 464 E CA 1.170 57.629 56.400 0.097 0.000 0.803 464 E CB 0.104 29.901 29.700 0.162 0.000 0.750 464 E HN 0.269 nan 8.360 nan 0.000 0.448 465 R N 0.137 120.616 120.500 -0.035 0.000 2.091 465 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 465 R C 2.466 178.700 176.300 -0.111 0.000 1.136 465 R CA 0.962 57.013 56.100 -0.083 0.000 0.959 465 R CB -0.546 29.671 30.300 -0.139 0.000 0.856 465 R HN 0.360 nan 8.270 nan 0.000 0.437 466 L N -1.039 120.096 121.223 -0.146 0.000 2.202 466 L HA -0.023 4.316 4.340 -0.001 0.000 0.205 466 L C 1.880 178.466 176.870 -0.473 0.000 1.083 466 L CA 0.893 55.555 54.840 -0.296 0.000 0.790 466 L CB -0.259 41.597 42.059 -0.337 0.000 0.942 466 L HN 0.238 nan 8.230 nan 0.000 0.452 467 H N -0.789 118.214 119.070 -0.113 0.000 3.058 467 H HA 0.310 4.865 4.556 -0.001 0.000 0.258 467 H C 0.880 176.128 175.328 -0.134 0.000 1.015 467 H CA 0.781 56.747 56.048 -0.137 0.000 1.210 467 H CB 1.142 30.788 29.762 -0.193 0.000 1.481 467 H HN 0.267 nan 8.280 nan 0.000 0.492 468 G N 1.031 109.817 108.800 -0.023 0.000 2.730 468 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.686 468 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.686 468 G C 0.729 175.607 174.900 -0.037 0.000 1.343 468 G CA -0.162 44.931 45.100 -0.012 0.000 0.826 468 G HN 0.203 nan 8.290 nan 0.000 0.582 469 L N 1.046 122.315 121.223 0.076 0.000 2.129 469 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 469 L C 3.275 180.203 176.870 0.096 0.000 1.087 469 L CA 2.482 57.446 54.840 0.207 0.000 0.757 469 L CB -0.670 41.531 42.059 0.236 0.000 0.896 469 L HN 0.982 nan 8.230 nan 0.000 0.434 470 S N 0.159 115.864 115.700 0.007 0.000 2.420 470 S HA -0.224 4.245 4.470 -0.001 0.000 0.237 470 S C 2.104 176.630 174.600 -0.123 0.000 1.023 470 S CA 0.946 59.127 58.200 -0.031 0.000 0.991 470 S CB -0.487 62.686 63.200 -0.045 0.000 0.792 470 S HN 0.404 nan 8.310 nan 0.000 0.488 471 A N 0.605 123.264 122.820 -0.268 0.000 2.070 471 A HA 0.162 4.481 4.320 -0.001 0.000 0.220 471 A C 1.494 178.858 177.584 -0.367 0.000 1.159 471 A CA 0.975 52.761 52.037 -0.417 0.000 0.656 471 A CB -0.818 17.827 19.000 -0.592 0.000 0.800 471 A HN 0.592 nan 8.150 nan 0.000 0.453 472 F N -0.122 119.839 119.950 0.018 0.000 2.765 472 F HA 0.140 4.667 4.527 -0.000 0.000 0.302 472 F C 1.668 177.505 175.800 0.061 0.000 1.111 472 F CA 0.548 58.580 58.000 0.054 0.000 1.359 472 F CB 0.166 39.224 39.000 0.097 0.000 1.097 472 F HN 0.253 nan 8.300 nan 0.000 0.577 473 S N -1.389 114.403 115.700 0.153 0.000 3.053 473 S HA 0.302 4.772 4.470 -0.001 0.000 0.255 473 S C -0.109 174.549 174.600 0.097 0.000 0.976 473 S CA -0.418 57.867 58.200 0.141 0.000 1.159 473 S CB -0.707 62.571 63.200 0.130 0.000 1.110 473 S HN 0.035 nan 8.310 nan 0.000 0.633 474 L N 3.224 124.414 121.223 -0.056 0.000 2.456 474 L HA 0.452 4.792 4.340 -0.001 0.000 0.272 474 L C 0.581 177.291 176.870 -0.267 0.000 1.189 474 L CA 0.155 54.825 54.840 -0.285 0.000 0.846 474 L CB 0.129 41.869 42.059 -0.532 0.000 1.111 474 L HN 0.706 nan 8.230 nan 0.000 0.475 475 H N -1.616 117.176 119.070 -0.463 0.000 2.918 475 H HA 0.357 4.913 4.556 -0.000 0.000 0.303 475 H C -0.271 174.863 175.328 -0.323 0.000 1.380 475 H CA -0.819 55.030 56.048 -0.332 0.000 1.134 475 H CB 1.029 30.745 29.762 -0.076 0.000 1.842 475 H HN 0.374 nan 8.280 nan 0.000 0.533 476 S N -0.606 115.065 115.700 -0.049 0.000 3.711 476 S HA -0.233 4.237 4.470 -0.001 0.000 0.374 476 S C -0.577 173.966 174.600 -0.095 0.000 0.969 476 S CA 0.485 58.690 58.200 0.009 0.000 1.198 476 S CB -2.425 60.829 63.200 0.090 0.000 0.903 476 S HN 0.520 nan 8.310 nan 0.000 0.493 477 Y N 1.851 122.152 120.300 0.002 0.000 2.385 477 Y HA 0.278 4.827 4.550 -0.001 0.000 0.346 477 Y C 1.413 177.330 175.900 0.028 0.000 1.270 477 Y CA 0.530 58.633 58.100 0.005 0.000 1.472 477 Y CB 0.387 38.862 38.460 0.025 0.000 1.354 477 Y HN 0.507 nan 8.280 nan 0.000 0.611 478 S N 1.186 117.015 115.700 0.215 0.000 2.585 478 S HA 0.147 4.617 4.470 -0.001 0.000 0.273 478 S C -2.062 172.606 174.600 0.112 0.000 1.339 478 S CA -1.112 57.159 58.200 0.119 0.000 1.028 478 S CB 1.284 64.533 63.200 0.081 0.000 0.906 478 S HN 0.425 nan 8.310 nan 0.000 0.528 479 P HA 0.034 nan 4.420 nan 0.000 0.216 479 P C 1.697 179.028 177.300 0.051 0.000 1.150 479 P CA 1.501 64.639 63.100 0.064 0.000 0.837 479 P CB -0.391 31.340 31.700 0.051 0.000 0.786 480 G N 0.030 108.856 108.800 0.043 0.000 2.421 480 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.216 480 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.216 480 G C 1.667 176.584 174.900 0.029 0.000 1.171 480 G CA 0.869 45.985 45.100 0.027 0.000 0.775 480 G HN 0.247 nan 8.290 nan 0.000 0.543 481 E N 0.630 120.861 120.200 0.052 0.000 2.077 481 E HA -0.053 4.297 4.350 -0.001 0.000 0.193 481 E C 2.438 179.062 176.600 0.041 0.000 0.989 481 E CA 0.813 57.250 56.400 0.062 0.000 0.800 481 E CB -0.388 29.394 29.700 0.136 0.000 0.746 481 E HN 0.501 nan 8.360 nan 0.000 0.452 482 I N 0.783 121.386 120.570 0.056 0.000 2.226 482 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 482 I C 1.907 178.038 176.117 0.024 0.000 1.100 482 I CA 0.969 62.292 61.300 0.038 0.000 1.374 482 I CB -0.421 37.620 38.000 0.068 0.000 1.057 482 I HN 0.170 nan 8.210 nan 0.000 0.413 483 N N 0.811 119.527 118.700 0.026 0.000 2.120 483 N HA -0.207 4.533 4.740 -0.001 0.000 0.188 483 N C 1.918 177.428 175.510 0.001 0.000 1.024 483 N CA 1.209 54.269 53.050 0.017 0.000 0.852 483 N CB -0.424 38.073 38.487 0.018 0.000 1.003 483 N HN 0.355 nan 8.380 nan 0.000 0.424 484 R N 0.958 121.452 120.500 -0.009 0.000 2.075 484 R HA -0.029 4.311 4.340 -0.001 0.000 0.232 484 R C 1.962 178.230 176.300 -0.054 0.000 1.126 484 R CA 0.936 57.015 56.100 -0.036 0.000 0.963 484 R CB -0.143 30.127 30.300 -0.050 0.000 0.858 484 R HN -0.046 nan 8.270 nan 0.000 0.435 485 V N 1.071 120.958 119.914 -0.045 0.000 2.295 485 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 485 V C 2.488 178.566 176.094 -0.027 0.000 1.049 485 V CA 1.972 64.240 62.300 -0.053 0.000 1.024 485 V CB -0.785 31.027 31.823 -0.019 0.000 0.648 485 V HN 0.564 nan 8.190 nan 0.000 0.447 486 A N -0.404 122.413 122.820 -0.004 0.000 1.902 486 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 486 A C 2.482 180.072 177.584 0.011 0.000 1.181 486 A CA 2.293 54.338 52.037 0.014 0.000 0.623 486 A CB -0.714 18.300 19.000 0.024 0.000 0.818 486 A HN 0.511 nan 8.150 nan 0.000 0.443 487 S N -1.250 114.451 115.700 0.001 0.000 2.368 487 S HA -0.206 4.263 4.470 -0.001 0.000 0.225 487 S C 2.041 176.641 174.600 0.000 0.000 1.030 487 S CA 1.231 59.433 58.200 0.004 0.000 0.999 487 S CB -0.864 62.334 63.200 -0.003 0.000 0.844 487 S HN 0.790 nan 8.310 nan 0.000 0.459 488 C N 2.045 121.330 119.300 -0.025 0.000 2.432 488 C HA 0.027 4.487 4.460 -0.001 0.000 0.277 488 C C 2.427 177.409 174.990 -0.012 0.000 1.249 488 C CA 0.519 59.515 59.018 -0.037 0.000 1.725 488 C CB -1.594 26.085 27.740 -0.101 0.000 2.028 488 C HN 0.562 nan 8.230 nan 0.000 0.477 489 L N 0.280 121.501 121.223 -0.005 0.000 2.083 489 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 489 L C 2.977 179.856 176.870 0.015 0.000 1.083 489 L CA 1.661 56.512 54.840 0.018 0.000 0.752 489 L CB -0.844 41.244 42.059 0.049 0.000 0.899 489 L HN 0.393 nan 8.230 nan 0.000 0.433 490 R N 0.318 120.834 120.500 0.027 0.000 2.075 490 R HA -0.168 4.171 4.340 -0.001 0.000 0.232 490 R C 2.361 178.712 176.300 0.084 0.000 1.126 490 R CA 1.260 57.386 56.100 0.043 0.000 0.963 490 R CB -0.244 30.085 30.300 0.049 0.000 0.858 490 R HN 0.269 nan 8.270 nan 0.000 0.435 491 K N 1.132 121.582 120.400 0.083 0.000 2.057 491 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 491 K C 1.817 178.555 176.600 0.230 0.000 1.049 491 K CA 1.286 57.655 56.287 0.137 0.000 0.931 491 K CB 0.022 32.568 32.500 0.077 0.000 0.714 491 K HN 0.145 nan 8.250 nan 0.000 0.440 492 L N -0.515 120.766 121.223 0.097 0.000 2.446 492 L HA 0.134 4.474 4.340 -0.001 0.000 0.219 492 L C 0.938 177.673 176.870 -0.225 0.000 1.116 492 L CA 0.476 55.350 54.840 0.057 0.000 0.844 492 L CB 0.156 42.239 42.059 0.039 0.000 0.970 492 L HN 0.585 nan 8.230 nan 0.000 0.457 493 G N 0.865 109.431 108.800 -0.389 0.000 2.204 493 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.244 493 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.244 493 G C -0.079 174.682 174.900 -0.231 0.000 1.062 493 G CA -0.078 44.643 45.100 -0.631 0.000 0.798 493 G HN 0.069 nan 8.290 nan 0.000 0.496 494 V N 0.818 120.691 119.914 -0.068 0.000 2.546 494 V HA 0.425 4.544 4.120 -0.001 0.000 0.284 494 V C -1.123 175.049 176.094 0.130 0.000 1.050 494 V CA -1.460 60.889 62.300 0.080 0.000 0.981 494 V CB 1.479 33.382 31.823 0.133 0.000 0.990 494 V HN 0.208 nan 8.190 nan 0.000 0.474 495 P HA 0.142 nan 4.420 nan 0.000 0.268 495 P C -2.400 175.020 177.300 0.201 0.000 1.208 495 P CA -0.626 62.496 63.100 0.037 0.000 0.777 495 P CB -0.053 31.466 31.700 -0.302 0.000 0.875 496 P HA 0.050 nan 4.420 nan 0.000 0.279 496 P C 0.706 178.161 177.300 0.258 0.000 1.282 496 P CA -0.430 62.774 63.100 0.174 0.000 0.788 496 P CB 0.649 32.403 31.700 0.090 0.000 1.139 497 L N 1.339 122.709 121.223 0.245 0.000 1.990 497 L HA -0.215 4.124 4.340 -0.001 0.000 0.213 497 L C 2.884 179.906 176.870 0.254 0.000 1.072 497 L CA 2.266 57.274 54.840 0.281 0.000 0.755 497 L CB -1.335 40.845 42.059 0.201 0.000 0.889 497 L HN 0.397 nan 8.230 nan 0.000 0.432 498 R N -1.217 119.376 120.500 0.155 0.000 2.139 498 R HA -0.149 4.191 4.340 -0.001 0.000 0.243 498 R C 1.812 178.173 176.300 0.102 0.000 1.145 498 R CA 1.932 58.101 56.100 0.115 0.000 0.976 498 R CB -1.442 28.896 30.300 0.063 0.000 0.866 498 R HN 0.383 nan 8.270 nan 0.000 0.449 499 V N 0.338 120.266 119.914 0.025 0.000 2.323 499 V HA -0.155 3.965 4.120 -0.001 0.000 0.244 499 V C 2.049 178.078 176.094 -0.108 0.000 1.041 499 V CA 1.756 63.984 62.300 -0.120 0.000 1.025 499 V CB -0.669 30.944 31.823 -0.350 0.000 0.656 499 V HN 0.377 nan 8.190 nan 0.000 0.451 500 W N 0.322 121.720 121.300 0.163 0.000 2.363 500 W HA -0.122 4.538 4.660 -0.001 0.000 0.296 500 W C 2.724 179.437 176.519 0.324 0.000 1.212 500 W CA 1.439 58.922 57.345 0.230 0.000 1.260 500 W CB -0.225 29.378 29.460 0.239 0.000 1.131 500 W HN 0.082 nan 8.180 nan 0.000 0.530 501 R N -0.157 120.658 120.500 0.525 0.000 2.096 501 R HA -0.208 4.132 4.340 -0.001 0.000 0.235 501 R C 2.077 178.507 176.300 0.216 0.000 1.127 501 R CA 2.043 58.387 56.100 0.407 0.000 0.968 501 R CB -0.867 29.634 30.300 0.336 0.000 0.861 501 R HN 0.352 nan 8.270 nan 0.000 0.440 502 H N -0.109 119.003 119.070 0.070 0.000 2.326 502 H HA -0.038 4.517 4.556 -0.001 0.000 0.301 502 H C 2.066 177.372 175.328 -0.037 0.000 1.081 502 H CA 1.393 57.436 56.048 -0.009 0.000 1.334 502 H CB 0.240 29.984 29.762 -0.030 0.000 1.385 502 H HN 0.189 nan 8.280 nan 0.000 0.504 503 R N 0.150 120.674 120.500 0.041 0.000 2.096 503 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 503 R C 2.572 178.827 176.300 -0.075 0.000 1.127 503 R CA 0.909 56.975 56.100 -0.058 0.000 0.968 503 R CB -0.170 30.135 30.300 0.009 0.000 0.861 503 R HN 0.303 nan 8.270 nan 0.000 0.440 504 A N 1.297 124.100 122.820 -0.029 0.000 1.902 504 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 504 A C 2.073 179.401 177.584 -0.427 0.000 1.181 504 A CA 1.217 53.045 52.037 -0.348 0.000 0.623 504 A CB -0.332 18.483 19.000 -0.309 0.000 0.818 504 A HN 0.218 nan 8.150 nan 0.000 0.443 505 R N -0.689 119.684 120.500 -0.212 0.000 2.081 505 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 505 R C 2.659 178.879 176.300 -0.134 0.000 1.131 505 R CA 1.441 57.447 56.100 -0.156 0.000 0.960 505 R CB -0.431 29.840 30.300 -0.049 0.000 0.856 505 R HN 0.572 nan 8.270 nan 0.000 0.436 506 S N 0.376 116.013 115.700 -0.106 0.000 2.356 506 S HA -0.109 4.361 4.470 -0.001 0.000 0.223 506 S C 2.062 176.576 174.600 -0.143 0.000 1.032 506 S CA 1.349 59.485 58.200 -0.106 0.000 1.005 506 S CB -0.152 62.969 63.200 -0.131 0.000 0.867 506 S HN 0.114 nan 8.310 nan 0.000 0.449 507 V N 2.475 122.253 119.914 -0.227 0.000 2.295 507 V HA -0.139 3.981 4.120 -0.001 0.000 0.246 507 V C 2.739 178.687 176.094 -0.243 0.000 1.049 507 V CA 2.257 64.406 62.300 -0.252 0.000 1.024 507 V CB -0.860 30.704 31.823 -0.433 0.000 0.648 507 V HN 0.523 nan 8.190 nan 0.000 0.447 508 R N 0.330 120.620 120.500 -0.351 0.000 2.083 508 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 508 R C 2.286 178.545 176.300 -0.068 0.000 1.137 508 R CA 1.848 57.854 56.100 -0.157 0.000 0.951 508 R CB -0.487 29.722 30.300 -0.152 0.000 0.851 508 R HN 0.475 nan 8.270 nan 0.000 0.434 509 A N 0.852 123.623 122.820 -0.082 0.000 1.902 509 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 509 A C 2.200 179.770 177.584 -0.024 0.000 1.181 509 A CA 1.570 53.580 52.037 -0.045 0.000 0.623 509 A CB -0.409 18.564 19.000 -0.045 0.000 0.818 509 A HN 0.318 nan 8.150 nan 0.000 0.443 510 R N -0.456 120.028 120.500 -0.027 0.000 2.096 510 R HA 0.019 4.359 4.340 -0.001 0.000 0.235 510 R C 2.000 178.315 176.300 0.026 0.000 1.127 510 R CA 1.242 57.340 56.100 -0.002 0.000 0.968 510 R CB -0.521 29.777 30.300 -0.003 0.000 0.861 510 R HN 0.565 nan 8.270 nan 0.000 0.440 511 L N -0.216 121.030 121.223 0.039 0.000 2.056 511 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 511 L C 2.109 179.012 176.870 0.055 0.000 1.078 511 L CA 1.056 55.942 54.840 0.077 0.000 0.749 511 L CB -0.402 41.724 42.059 0.113 0.000 0.901 511 L HN 0.182 nan 8.230 nan 0.000 0.433 512 L N -0.889 120.353 121.223 0.032 0.000 2.079 512 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 512 L C 2.700 179.582 176.870 0.020 0.000 1.081 512 L CA 1.153 56.006 54.840 0.021 0.000 0.752 512 L CB -0.482 41.578 42.059 0.003 0.000 0.896 512 L HN 0.218 nan 8.230 nan 0.000 0.433 513 S N -0.883 114.827 115.700 0.016 0.000 2.383 513 S HA -0.181 4.289 4.470 -0.001 0.000 0.227 513 S C 1.895 176.509 174.600 0.023 0.000 1.026 513 S CA 0.930 59.139 58.200 0.015 0.000 0.981 513 S CB -0.183 63.023 63.200 0.010 0.000 0.818 513 S HN 0.433 nan 8.310 nan 0.000 0.472 514 Q N 0.504 120.325 119.800 0.034 0.000 2.197 514 Q HA 0.006 4.346 4.340 -0.001 0.000 0.207 514 Q C 1.418 177.440 176.000 0.038 0.000 0.984 514 Q CA 1.017 56.844 55.803 0.041 0.000 0.869 514 Q CB -0.664 28.111 28.738 0.061 0.000 0.906 514 Q HN 0.597 nan 8.270 nan 0.000 0.426 515 G N -0.789 108.033 108.800 0.037 0.000 2.782 515 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.228 515 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.228 515 G C 0.403 175.326 174.900 0.038 0.000 1.372 515 G CA -0.087 45.032 45.100 0.032 0.000 0.862 515 G HN 0.744 nan 8.290 nan 0.000 0.547 516 G N -0.487 108.333 108.800 0.032 0.000 2.614 516 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.303 516 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.303 516 G C 1.254 176.176 174.900 0.036 0.000 1.270 516 G CA 1.666 46.785 45.100 0.031 0.000 0.988 516 G HN 1.593 nan 8.290 nan 0.000 0.551 517 R N 0.291 120.815 120.500 0.040 0.000 2.091 517 R HA 0.063 4.403 4.340 -0.001 0.000 0.238 517 R C 3.255 179.599 176.300 0.072 0.000 1.136 517 R CA 2.177 58.304 56.100 0.045 0.000 0.959 517 R CB -0.646 29.687 30.300 0.055 0.000 0.856 517 R HN 0.712 nan 8.270 nan 0.000 0.437 518 A N 1.338 124.215 122.820 0.094 0.000 1.908 518 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 518 A C 2.396 180.039 177.584 0.098 0.000 1.181 518 A CA 1.780 53.894 52.037 0.128 0.000 0.627 518 A CB -0.724 18.350 19.000 0.123 0.000 0.818 518 A HN 0.418 nan 8.150 nan 0.000 0.445 519 A N -1.096 121.766 122.820 0.070 0.000 1.933 519 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 519 A C 2.277 179.900 177.584 0.065 0.000 1.175 519 A CA 2.233 54.304 52.037 0.058 0.000 0.628 519 A CB -1.217 17.809 19.000 0.044 0.000 0.814 519 A HN 0.438 nan 8.150 nan 0.000 0.444 520 T N -0.842 113.748 114.554 0.060 0.000 2.788 520 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 520 T C 1.886 176.617 174.700 0.051 0.000 1.044 520 T CA 1.516 63.657 62.100 0.067 0.000 1.139 520 T CB -0.658 68.175 68.868 -0.059 0.000 0.867 520 T HN 0.579 nan 8.240 nan 0.000 0.454 521 C N 1.316 120.622 119.300 0.010 0.000 2.432 521 C HA 0.042 4.502 4.460 -0.001 0.000 0.277 521 C C 3.123 178.074 174.990 -0.065 0.000 1.249 521 C CA 0.579 59.553 59.018 -0.074 0.000 1.725 521 C CB -1.479 26.241 27.740 -0.035 0.000 2.028 521 C HN 0.725 nan 8.230 nan 0.000 0.477 522 G N -0.054 108.784 108.800 0.063 0.000 2.418 522 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 522 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 522 G C 1.639 176.584 174.900 0.075 0.000 1.158 522 G CA 1.079 46.275 45.100 0.160 0.000 0.771 522 G HN 0.637 nan 8.290 nan 0.000 0.545 523 K N -0.854 119.556 120.400 0.015 0.000 2.001 523 K HA -0.065 4.254 4.320 -0.001 0.000 0.208 523 K C 2.209 178.660 176.600 -0.247 0.000 1.048 523 K CA 1.166 57.398 56.287 -0.092 0.000 0.932 523 K CB -0.246 32.212 32.500 -0.069 0.000 0.715 523 K HN 0.380 nan 8.250 nan 0.000 0.437 524 Y N 0.656 120.745 120.300 -0.353 0.000 2.269 524 Y HA 0.025 4.574 4.550 -0.001 0.000 0.294 524 Y C 1.968 177.568 175.900 -0.499 0.000 1.120 524 Y CA 0.661 58.376 58.100 -0.642 0.000 1.159 524 Y CB -0.104 37.630 38.460 -1.210 0.000 1.024 524 Y HN -0.042 nan 8.280 nan 0.000 0.532 525 L N -1.690 119.346 121.223 -0.312 0.000 2.141 525 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 525 L C 0.548 177.039 176.870 -0.632 0.000 1.094 525 L CA 1.290 55.842 54.840 -0.479 0.000 0.763 525 L CB -0.320 41.152 42.059 -0.979 0.000 0.908 525 L HN 0.169 nan 8.230 nan 0.000 0.437 526 F N -1.727 118.158 119.950 -0.109 0.000 2.805 526 F HA 0.197 4.724 4.527 -0.001 0.000 0.317 526 F C 1.581 177.042 175.800 -0.565 0.000 1.146 526 F CA -0.427 57.290 58.000 -0.473 0.000 1.265 526 F CB -0.834 37.908 39.000 -0.430 0.000 0.992 526 F HN -0.002 nan 8.300 nan 0.000 0.511 527 N N 0.898 119.493 118.700 -0.175 0.000 2.381 527 N HA -0.157 4.583 4.740 -0.001 0.000 0.182 527 N C 1.848 177.319 175.510 -0.066 0.000 1.025 527 N CA 1.318 54.296 53.050 -0.120 0.000 0.888 527 N CB -0.020 38.421 38.487 -0.076 0.000 0.965 527 N HN 0.581 nan 8.380 nan 0.000 0.438 528 W N 0.106 121.457 121.300 0.084 0.000 2.465 528 W HA 0.121 4.781 4.660 0.000 0.000 0.268 528 W C 1.461 178.045 176.519 0.107 0.000 1.242 528 W CA 0.536 57.936 57.345 0.092 0.000 1.248 528 W CB -0.621 28.909 29.460 0.118 0.000 1.118 528 W HN -0.030 nan 8.180 nan 0.000 0.587 529 A N 1.570 124.019 122.820 -0.618 0.000 2.119 529 A HA 0.168 4.487 4.320 -0.001 0.000 0.216 529 A C 1.164 178.633 177.584 -0.192 0.000 1.152 529 A CA 1.117 52.828 52.037 -0.543 0.000 0.708 529 A CB -0.870 17.536 19.000 -0.990 0.000 0.805 529 A HN 0.125 nan 8.150 nan 0.000 0.460 530 V N -3.690 116.136 119.914 -0.146 0.000 2.834 530 V HA 0.430 4.550 4.120 -0.001 0.000 0.313 530 V C 0.872 176.944 176.094 -0.036 0.000 1.060 530 V CA -0.734 61.515 62.300 -0.084 0.000 0.989 530 V CB 1.453 33.221 31.823 -0.093 0.000 1.041 530 V HN 0.278 nan 8.190 nan 0.000 0.459 531 K N 0.769 121.150 120.400 -0.031 0.000 2.031 531 K HA 0.038 4.358 4.320 -0.001 0.000 0.205 531 K C 0.600 177.184 176.600 -0.026 0.000 1.049 531 K CA 1.566 57.842 56.287 -0.019 0.000 0.939 531 K CB -0.115 32.373 32.500 -0.021 0.000 0.717 531 K HN 0.830 nan 8.250 nan 0.000 0.438 532 T N 3.229 117.761 114.554 -0.036 0.000 3.016 532 T HA 0.155 4.505 4.350 -0.001 0.000 0.335 532 T C -0.387 174.284 174.700 -0.049 0.000 1.176 532 T CA -0.589 61.487 62.100 -0.039 0.000 0.987 532 T CB 0.711 69.556 68.868 -0.038 0.000 1.073 532 T HN -0.026 nan 8.240 nan 0.000 0.547 533 K N 2.219 122.590 120.400 -0.048 0.000 2.285 533 K HA 0.250 4.570 4.320 -0.001 0.000 0.255 533 K C 0.226 176.782 176.600 -0.072 0.000 1.000 533 K CA -0.397 55.856 56.287 -0.057 0.000 0.887 533 K CB 0.436 32.909 32.500 -0.046 0.000 0.997 533 K HN 0.241 nan 8.250 nan 0.000 0.510 534 L N 0.761 121.924 121.223 -0.100 0.000 2.421 534 L HA 0.226 4.566 4.340 -0.001 0.000 0.267 534 L C 1.895 178.693 176.870 -0.122 0.000 1.036 534 L CA -0.133 54.636 54.840 -0.119 0.000 0.829 534 L CB 0.469 42.426 42.059 -0.169 0.000 1.437 534 L HN 0.666 nan 8.230 nan 0.000 0.488 535 K N 0.062 120.386 120.400 -0.127 0.000 1.973 535 K HA -0.017 4.302 4.320 -0.001 0.000 0.210 535 K C -0.427 176.094 176.600 -0.132 0.000 1.045 535 K CA 0.569 56.795 56.287 -0.101 0.000 0.937 535 K CB -0.321 32.134 32.500 -0.075 0.000 0.721 535 K HN 0.148 nan 8.250 nan 0.000 0.438 536 L N 2.275 123.348 121.223 -0.251 0.000 3.133 536 L HA -0.137 4.203 4.340 -0.001 0.000 0.697 536 L C -0.499 176.361 176.870 -0.017 0.000 1.093 536 L CA 1.324 55.956 54.840 -0.346 0.000 1.305 536 L CB -2.218 39.662 42.059 -0.298 0.000 1.841 536 L HN 0.811 nan 8.230 nan 0.000 0.896 537 T N 0.020 114.630 114.554 0.093 0.000 2.940 537 T HA 0.882 5.232 4.350 -0.001 0.000 0.288 537 T C -2.420 172.413 174.700 0.220 0.000 1.033 537 T CA -2.364 59.819 62.100 0.138 0.000 1.033 537 T CB 2.091 71.007 68.868 0.081 0.000 1.079 537 T HN 0.139 nan 8.240 nan 0.000 0.496 538 P HA 0.100 nan 4.420 nan 0.000 0.264 538 P C -0.599 176.732 177.300 0.052 0.000 1.173 538 P CA 0.176 63.335 63.100 0.099 0.000 0.761 538 P CB 0.138 31.875 31.700 0.061 0.000 0.794 539 I N 5.869 126.424 120.570 -0.026 0.000 2.312 539 I HA 0.115 4.285 4.170 -0.001 0.000 0.291 539 I C -1.235 174.850 176.117 -0.053 0.000 1.031 539 I CA -1.994 59.249 61.300 -0.094 0.000 1.293 539 I CB 1.207 39.066 38.000 -0.234 0.000 1.403 539 I HN 0.336 nan 8.210 nan 0.000 0.484 540 P HA -0.297 nan 4.420 nan 0.000 0.212 540 P C 1.395 178.676 177.300 -0.032 0.000 1.174 540 P CA 1.616 64.702 63.100 -0.022 0.000 0.934 540 P CB 0.216 31.907 31.700 -0.014 0.000 0.791 541 A N -0.792 122.005 122.820 -0.038 0.000 2.225 541 A HA 0.002 4.322 4.320 -0.001 0.000 0.215 541 A C 2.142 179.695 177.584 -0.052 0.000 1.164 541 A CA 1.437 53.450 52.037 -0.039 0.000 0.710 541 A CB -1.447 17.533 19.000 -0.035 0.000 0.780 541 A HN 0.219 nan 8.150 nan 0.000 0.473 542 A N 0.380 123.163 122.820 -0.061 0.000 2.125 542 A HA -0.063 4.257 4.320 -0.001 0.000 0.219 542 A C 2.350 179.891 177.584 -0.071 0.000 1.156 542 A CA 1.930 53.925 52.037 -0.071 0.000 0.671 542 A CB -0.648 18.312 19.000 -0.066 0.000 0.794 542 A HN 0.942 nan 8.150 nan 0.000 0.459 543 S N -0.142 115.524 115.700 -0.056 0.000 2.458 543 S HA -0.146 4.323 4.470 -0.001 0.000 0.223 543 S C 1.861 176.426 174.600 -0.059 0.000 1.019 543 S CA 0.681 58.849 58.200 -0.054 0.000 0.937 543 S CB -0.462 62.717 63.200 -0.036 0.000 0.788 543 S HN 0.837 nan 8.310 nan 0.000 0.511 544 Q N 0.786 120.554 119.800 -0.054 0.000 2.378 544 Q HA 0.201 4.541 4.340 -0.001 0.000 0.205 544 Q C 0.448 176.408 176.000 -0.066 0.000 0.954 544 Q CA 0.153 55.926 55.803 -0.050 0.000 0.901 544 Q CB -0.549 28.167 28.738 -0.037 0.000 0.981 544 Q HN 0.479 nan 8.270 nan 0.000 0.483 545 L N 2.711 123.879 121.223 -0.093 0.000 2.455 545 L HA 0.079 4.419 4.340 -0.001 0.000 0.272 545 L C 0.101 176.874 176.870 -0.160 0.000 1.174 545 L CA -0.210 54.552 54.840 -0.130 0.000 0.869 545 L CB 0.466 42.416 42.059 -0.182 0.000 1.130 545 L HN 0.151 nan 8.230 nan 0.000 0.474 546 D N 4.393 124.708 120.400 -0.142 0.000 2.441 546 D HA 0.148 4.788 4.640 -0.001 0.000 0.221 546 D C 0.147 176.305 176.300 -0.236 0.000 1.156 546 D CA -0.284 53.636 54.000 -0.134 0.000 0.896 546 D CB 1.077 41.839 40.800 -0.064 0.000 1.028 546 D HN 0.259 nan 8.370 nan 0.000 0.509 547 L N 2.735 123.751 121.223 -0.346 0.000 2.741 547 L HA 0.092 4.431 4.340 -0.001 0.000 0.237 547 L C 0.859 177.606 176.870 -0.205 0.000 1.178 547 L CA -0.082 54.380 54.840 -0.630 0.000 0.973 547 L CB -0.312 41.298 42.059 -0.747 0.000 1.255 547 L HN 0.241 nan 8.230 nan 0.000 0.498 548 S N -0.639 115.029 115.700 -0.054 0.000 2.510 548 S HA 0.527 4.997 4.470 -0.001 0.000 0.279 548 S C 1.272 175.950 174.600 0.129 0.000 1.284 548 S CA 0.119 58.346 58.200 0.043 0.000 1.059 548 S CB 0.969 64.178 63.200 0.016 0.000 0.901 548 S HN 0.549 nan 8.310 nan 0.000 0.491 549 G N 2.654 111.567 108.800 0.187 0.000 2.179 549 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.220 549 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.220 549 G C 0.395 175.497 174.900 0.337 0.000 0.990 549 G CA 0.081 45.321 45.100 0.233 0.000 0.646 549 G HN 0.679 nan 8.290 nan 0.000 0.517 550 W N 0.004 121.276 121.300 -0.047 0.000 2.436 550 W HA 0.497 5.157 4.660 -0.001 0.000 0.284 550 W C 0.891 176.996 176.519 -0.689 0.000 1.225 550 W CA 1.078 58.182 57.345 -0.402 0.000 1.271 550 W CB -0.106 28.959 29.460 -0.660 0.000 1.114 550 W HN 0.203 nan 8.180 nan 0.000 0.559 551 F N -1.050 119.106 119.950 0.343 0.000 2.593 551 F HA 0.263 4.790 4.527 -0.000 0.000 0.336 551 F C 0.426 176.380 175.800 0.257 0.000 1.491 551 F CA -0.562 57.632 58.000 0.323 0.000 1.114 551 F CB -0.164 38.984 39.000 0.247 0.000 1.468 551 F HN -0.412 nan 8.300 nan 0.000 0.579 552 V N -0.078 120.059 119.914 0.370 0.000 2.854 552 V HA 0.634 4.754 4.120 -0.001 0.000 0.236 552 V C 0.906 177.147 176.094 0.245 0.000 1.157 552 V CA 0.726 63.184 62.300 0.264 0.000 1.187 552 V CB 0.493 32.458 31.823 0.236 0.000 0.949 552 V HN 0.390 nan 8.190 nan 0.000 0.488 553 A N -0.699 122.220 122.820 0.166 0.000 2.593 553 A HA 0.785 5.105 4.320 -0.001 0.000 0.290 553 A C -0.250 176.957 177.584 -0.629 0.000 1.126 553 A CA 0.071 52.051 52.037 -0.094 0.000 0.695 553 A CB 1.075 19.894 19.000 -0.301 0.000 1.290 553 A HN 0.409 nan 8.150 nan 0.000 0.414 554 G N -1.272 106.846 108.800 -1.137 0.000 2.377 554 G HA2 0.533 4.493 3.960 -0.001 0.000 0.299 554 G HA3 0.533 4.493 3.960 -0.001 0.000 0.299 554 G C -0.933 173.241 174.900 -1.209 0.000 1.150 554 G CA -0.042 43.989 45.100 -1.781 0.000 0.847 554 G HN 0.568 nan 8.290 nan 0.000 0.501 555 Y N 0.899 120.964 120.300 -0.392 0.000 2.742 555 Y HA 0.291 4.840 4.550 -0.000 0.000 0.248 555 Y C 1.298 177.114 175.900 -0.140 0.000 1.132 555 Y CA -0.901 57.078 58.100 -0.201 0.000 1.142 555 Y CB 0.517 38.896 38.460 -0.136 0.000 1.222 555 Y HN 0.506 nan 8.280 nan 0.000 0.575 556 S N 0.911 116.571 115.700 -0.067 0.000 2.629 556 S HA 0.299 4.769 4.470 -0.001 0.000 0.302 556 S C 1.474 176.092 174.600 0.029 0.000 1.244 556 S CA 1.454 59.656 58.200 0.002 0.000 1.098 556 S CB -0.166 63.041 63.200 0.011 0.000 0.858 556 S HN 1.061 nan 8.310 nan 0.000 0.502 557 G N 3.749 112.570 108.800 0.035 0.000 2.184 557 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.264 557 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.264 557 G C 0.926 175.855 174.900 0.047 0.000 0.975 557 G CA 0.435 45.559 45.100 0.040 0.000 0.642 557 G HN 1.340 nan 8.290 nan 0.000 0.536 558 G N 0.055 108.891 108.800 0.059 0.000 2.776 558 G HA2 0.305 4.264 3.960 -0.001 0.000 0.209 558 G HA3 0.305 4.264 3.960 -0.001 0.000 0.209 558 G C 0.561 175.482 174.900 0.034 0.000 1.145 558 G CA 1.161 46.313 45.100 0.086 0.000 0.791 558 G HN 1.440 nan 8.290 nan 0.000 0.530 559 D N -0.714 119.677 120.400 -0.016 0.000 2.737 559 D HA -0.164 4.476 4.640 -0.001 0.000 0.238 559 D C -0.287 175.950 176.300 -0.104 0.000 1.157 559 D CA 0.314 54.278 54.000 -0.060 0.000 0.694 559 D CB -1.146 39.631 40.800 -0.037 0.000 1.021 559 D HN 0.087 nan 8.370 nan 0.000 0.420 560 I N 1.688 122.156 120.570 -0.170 0.000 2.433 560 I HA 0.396 4.566 4.170 -0.001 0.000 0.292 560 I C -0.142 175.741 176.117 -0.390 0.000 1.001 560 I CA -0.810 60.282 61.300 -0.345 0.000 1.119 560 I CB 1.255 38.908 38.000 -0.578 0.000 1.289 560 I HN 0.154 nan 8.210 nan 0.000 0.438 561 Y N 6.039 125.998 120.300 -0.569 0.000 2.462 561 Y HA 0.559 5.109 4.550 -0.001 0.000 0.346 561 Y C -1.133 174.423 175.900 -0.574 0.000 0.976 561 Y CA -0.560 57.229 58.100 -0.519 0.000 1.044 561 Y CB 1.607 39.891 38.460 -0.294 0.000 1.230 561 Y HN 0.595 nan 8.280 nan 0.000 0.455 562 H N 2.601 120.860 119.070 -1.351 0.000 2.856 562 H HA 0.532 5.087 4.556 -0.001 0.000 0.355 562 H C -0.866 173.834 175.328 -1.047 0.000 1.079 562 H CA -0.932 54.486 56.048 -1.049 0.000 1.240 562 H CB 2.137 31.348 29.762 -0.918 0.000 1.701 562 H HN 0.650 nan 8.280 nan 0.000 0.527 563 S N 0.000 115.429 115.700 -0.452 0.000 2.498 563 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 563 S CA 0.000 58.082 58.200 -0.196 0.000 1.107 563 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517