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 3ofl_1_E DATA FIRST_RESID 20 DATA SEQUENCE AVVNTDDYVT RTSIFYHAGS SRLLTVGDPY FRVPAGGGNK QDIPKVSAYQ DATA SEQUENCE YRVFRVQLPD PNKFGLPDTS IYNPETQRLV WACAGVEIGR GQPLGVGLSG DATA SEQUENCE HPFYNKLDDT ESSHAATSNV SEDVRDNVSV DYKQTQLCIL GCAPAIGEHW DATA SEQUENCE AKGTASKSRP LSQGDCPPLE LKNTVLEDGD MVDTGYGAMD FSTLQDTKCE DATA SEQUENCE VPLDICQSIC KYPDYLQMSA DPYGDSMFFC LRREQLFARH FWNRAGTMGD DATA SEQUENCE TVPQSLYIKG TGMRASPGSC VYSPSPSGSI VTSDSQLFNK PYWLHKAQGH DATA SEQUENCE NNGVCWHNQL FVTVVDTTRS TNLTICASTQ SPVPGQYDAT KFKQYSRHVE DATA SEQUENCE EYDLQFIFQL CTITLTADVM SYIQSMNSSI LEDWNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXNK DPYDKLKFWN VDLKEKFSLD LDQYPLGRKF DATA SEQUENCE LVQAG 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.623 177.584 0.065 0.000 1.274 20 A CA 0.000 52.056 52.037 0.031 0.000 0.836 20 A CB 0.000 19.024 19.000 0.039 0.000 0.831 21 V N 1.815 121.717 119.914 -0.020 0.000 2.834 21 V HA 0.571 4.672 4.120 -0.032 0.000 0.301 21 V C 0.282 176.297 176.094 -0.132 0.000 1.066 21 V CA -0.250 62.029 62.300 -0.035 0.000 1.052 21 V CB 1.469 33.145 31.823 -0.245 0.000 1.021 21 V HN 0.824 nan 8.190 nan 0.000 0.480 22 V N 2.480 122.407 119.914 0.020 0.000 2.876 22 V HA 0.383 4.484 4.120 -0.032 0.000 0.312 22 V C 0.052 176.167 176.094 0.035 0.000 1.085 22 V CA -1.083 61.180 62.300 -0.061 0.000 0.945 22 V CB 2.033 33.838 31.823 -0.030 0.000 1.017 22 V HN 0.855 nan 8.190 nan 0.000 0.428 23 N N 2.220 120.948 118.700 0.047 0.000 2.434 23 N HA -0.031 4.690 4.740 -0.032 0.000 0.268 23 N C 1.585 177.096 175.510 0.001 0.000 1.256 23 N CA 0.854 53.994 53.050 0.149 0.000 0.914 23 N CB 1.625 40.211 38.487 0.166 0.000 1.088 23 N HN 1.043 nan 8.380 nan 0.000 0.478 24 T N 0.490 115.011 114.554 -0.055 0.000 2.751 24 T HA -0.222 4.109 4.350 -0.032 0.000 0.268 24 T C 0.848 175.277 174.700 -0.453 0.000 1.045 24 T CA 1.396 63.210 62.100 -0.477 0.000 1.142 24 T CB -0.075 68.675 68.868 -0.198 0.000 0.851 24 T HN 0.458 nan 8.240 nan 0.000 0.474 25 D N 1.423 121.717 120.400 -0.176 0.000 2.403 25 D HA -0.038 4.583 4.640 -0.032 0.000 0.227 25 D C 1.079 177.329 176.300 -0.083 0.000 0.995 25 D CA 0.800 54.735 54.000 -0.108 0.000 0.928 25 D CB -0.232 40.548 40.800 -0.033 0.000 0.887 25 D HN 0.528 nan 8.370 nan 0.000 0.529 26 D N -1.078 119.264 120.400 -0.097 0.000 2.367 26 D HA -0.017 4.604 4.640 -0.032 0.000 0.207 26 D C 1.077 177.427 176.300 0.082 0.000 1.034 26 D CA 0.298 54.303 54.000 0.009 0.000 0.861 26 D CB 0.234 41.066 40.800 0.054 0.000 0.943 26 D HN 0.471 nan 8.370 nan 0.000 0.515 27 Y N -2.388 117.920 120.300 0.014 0.000 2.672 27 Y HA 0.478 5.009 4.550 -0.032 0.000 0.252 27 Y C -0.385 175.560 175.900 0.075 0.000 1.132 27 Y CA -0.534 57.582 58.100 0.027 0.000 1.228 27 Y CB 0.301 38.755 38.460 -0.010 0.000 1.310 27 Y HN -0.314 nan 8.280 nan 0.000 0.549 28 V N 2.386 122.249 119.914 -0.085 0.000 2.327 28 V HA 0.278 4.378 4.120 -0.032 0.000 0.272 28 V C -0.159 175.906 176.094 -0.048 0.000 1.019 28 V CA -0.598 61.678 62.300 -0.040 0.000 0.814 28 V CB 0.892 32.630 31.823 -0.142 0.000 1.040 28 V HN 0.362 nan 8.190 nan 0.000 0.440 29 T N 5.188 119.735 114.554 -0.010 0.000 2.834 29 T HA 0.359 4.689 4.350 -0.032 0.000 0.298 29 T C 0.346 175.023 174.700 -0.039 0.000 0.966 29 T CA -0.196 61.894 62.100 -0.016 0.000 1.141 29 T CB 0.472 69.341 68.868 0.001 0.000 0.905 29 T HN 0.495 nan 8.240 nan 0.000 0.535 30 R N 1.701 122.180 120.500 -0.035 0.000 2.457 30 R HA 0.514 4.835 4.340 -0.032 0.000 0.284 30 R C 1.162 177.432 176.300 -0.050 0.000 1.024 30 R CA -0.660 55.410 56.100 -0.050 0.000 1.025 30 R CB 0.873 31.158 30.300 -0.026 0.000 1.063 30 R HN 0.804 nan 8.270 nan 0.000 0.493 31 T N -2.294 112.205 114.554 -0.091 0.000 2.893 31 T HA 0.192 4.523 4.350 -0.032 0.000 0.281 31 T C 0.918 175.543 174.700 -0.126 0.000 1.027 31 T CA -0.492 61.559 62.100 -0.081 0.000 0.953 31 T CB 1.098 69.916 68.868 -0.083 0.000 1.434 31 T HN 0.528 nan 8.240 nan 0.000 0.597 32 S N -0.756 114.893 115.700 -0.084 0.000 2.663 32 S HA 0.327 4.777 4.470 -0.032 0.000 0.243 32 S C 0.067 174.631 174.600 -0.059 0.000 1.009 32 S CA -0.698 57.485 58.200 -0.028 0.000 0.988 32 S CB -0.271 62.994 63.200 0.108 0.000 0.896 32 S HN 0.558 nan 8.310 nan 0.000 0.502 33 I N 2.867 123.341 120.570 -0.161 0.000 2.312 33 I HA 0.480 4.630 4.170 -0.032 0.000 0.291 33 I C -0.722 175.346 176.117 -0.080 0.000 1.031 33 I CA -1.332 59.977 61.300 0.016 0.000 1.293 33 I CB -0.625 37.471 38.000 0.160 0.000 1.403 33 I HN 0.148 nan 8.210 nan 0.000 0.484 34 F N 6.135 126.239 119.950 0.258 0.000 2.508 34 F HA 0.562 5.070 4.527 -0.032 0.000 0.325 34 F C -0.230 175.713 175.800 0.238 0.000 1.090 34 F CA -0.629 57.522 58.000 0.252 0.000 0.945 34 F CB 1.627 40.689 39.000 0.102 0.000 1.156 34 F HN 0.220 nan 8.300 nan 0.000 0.463 35 Y N 0.668 121.102 120.300 0.224 0.000 2.562 35 Y HA 0.416 4.947 4.550 -0.033 0.000 0.343 35 Y C -0.416 175.415 175.900 -0.115 0.000 1.025 35 Y CA -1.018 57.138 58.100 0.094 0.000 1.082 35 Y CB 1.635 40.172 38.460 0.128 0.000 1.264 35 Y HN 0.493 nan 8.280 nan 0.000 0.478 36 H N 1.269 120.246 119.070 -0.155 0.000 2.538 36 H HA 0.856 5.393 4.556 -0.032 0.000 0.353 36 H C -1.852 173.148 175.328 -0.547 0.000 1.109 36 H CA -0.756 55.065 56.048 -0.378 0.000 1.192 36 H CB 1.561 31.073 29.762 -0.415 0.000 1.555 36 H HN 0.821 nan 8.280 nan 0.000 0.518 37 A N 2.988 125.302 122.820 -0.842 0.000 2.449 37 A HA 0.714 5.014 4.320 -0.032 0.000 0.302 37 A C -0.778 176.527 177.584 -0.465 0.000 1.048 37 A CA -0.157 51.539 52.037 -0.569 0.000 0.708 37 A CB 1.810 20.313 19.000 -0.829 0.000 1.274 37 A HN 0.876 nan 8.150 nan 0.000 0.410 38 G N 0.454 109.159 108.800 -0.159 0.000 2.719 38 G HA2 0.611 4.552 3.960 -0.032 0.000 0.298 38 G HA3 0.611 4.552 3.960 -0.032 0.000 0.298 38 G C -0.175 174.720 174.900 -0.008 0.000 1.411 38 G CA 0.243 45.294 45.100 -0.083 0.000 0.991 38 G HN 1.559 nan 8.290 nan 0.000 0.509 39 S N 0.623 116.301 115.700 -0.036 0.000 2.608 39 S HA 0.504 4.955 4.470 -0.032 0.000 0.261 39 S C 1.613 176.204 174.600 -0.016 0.000 1.314 39 S CA 0.505 58.682 58.200 -0.038 0.000 0.992 39 S CB 1.189 64.313 63.200 -0.126 0.000 0.935 39 S HN 1.474 nan 8.310 nan 0.000 0.564 40 S N 1.096 116.801 115.700 0.008 0.000 2.269 40 S HA 0.117 4.568 4.470 -0.032 0.000 0.167 40 S C 0.608 175.209 174.600 0.003 0.000 1.319 40 S CA -0.085 58.131 58.200 0.027 0.000 2.086 40 S CB -0.453 62.776 63.200 0.049 0.000 0.582 40 S HN 0.925 nan 8.310 nan 0.000 0.360 41 R N 0.501 121.013 120.500 0.020 0.000 2.545 41 R HA 0.449 4.769 4.340 -0.032 0.000 0.289 41 R C -1.514 174.822 176.300 0.060 0.000 1.327 41 R CA -0.415 55.695 56.100 0.016 0.000 1.040 41 R CB 0.289 30.605 30.300 0.026 0.000 1.176 41 R HN 0.528 nan 8.270 nan 0.000 0.518 42 L N 4.830 126.071 121.223 0.030 0.000 2.410 42 L HA 0.316 4.636 4.340 -0.032 0.000 0.273 42 L C -0.315 176.712 176.870 0.261 0.000 1.152 42 L CA -0.171 54.755 54.840 0.143 0.000 0.855 42 L CB 0.591 42.521 42.059 -0.216 0.000 1.129 42 L HN 0.470 nan 8.230 nan 0.000 0.463 43 L N 2.891 124.359 121.223 0.408 0.000 2.465 43 L HA 0.793 5.114 4.340 -0.032 0.000 0.257 43 L C -0.723 176.337 176.870 0.316 0.000 0.988 43 L CA 0.075 55.101 54.840 0.309 0.000 0.827 43 L CB 2.660 44.814 42.059 0.158 0.000 1.397 43 L HN 0.609 nan 8.230 nan 0.000 0.410 44 T N 2.239 116.917 114.554 0.208 0.000 3.289 44 T HA 0.633 4.964 4.350 -0.032 0.000 0.370 44 T C -1.746 172.968 174.700 0.023 0.000 1.546 44 T CA 0.127 62.283 62.100 0.093 0.000 1.144 44 T CB 0.724 69.626 68.868 0.055 0.000 1.379 44 T HN 1.294 nan 8.240 nan 0.000 0.478 45 V N 1.400 121.306 119.914 -0.014 0.000 3.074 45 V HA 1.133 5.233 4.120 -0.032 0.000 0.314 45 V C 0.295 176.368 176.094 -0.035 0.000 1.117 45 V CA 0.114 62.392 62.300 -0.036 0.000 1.014 45 V CB 1.327 33.133 31.823 -0.029 0.000 1.057 45 V HN 1.596 nan 8.190 nan 0.000 0.438 46 G N 0.479 109.260 108.800 -0.033 0.000 2.321 46 G HA2 0.285 4.225 3.960 -0.032 0.000 0.296 46 G HA3 0.285 4.225 3.960 -0.032 0.000 0.296 46 G C -1.940 172.926 174.900 -0.055 0.000 1.287 46 G CA -0.264 44.815 45.100 -0.036 0.000 0.846 46 G HN 0.983 nan 8.290 nan 0.000 0.508 47 D N 0.629 120.969 120.400 -0.100 0.000 2.350 47 D HA 0.291 4.911 4.640 -0.032 0.000 0.249 47 D C -1.229 174.920 176.300 -0.253 0.000 1.119 47 D CA -1.470 52.394 54.000 -0.227 0.000 0.886 47 D CB 2.203 42.807 40.800 -0.327 0.000 1.195 47 D HN 0.062 nan 8.370 nan 0.000 0.437 48 P HA -0.036 nan 4.420 nan 0.000 0.245 48 P C 0.477 177.641 177.300 -0.226 0.000 1.206 48 P CA 0.677 63.578 63.100 -0.331 0.000 0.781 48 P CB 0.082 31.489 31.700 -0.487 0.000 0.994 49 Y N -0.447 119.705 120.300 -0.248 0.000 2.526 49 Y HA 0.262 4.792 4.550 -0.033 0.000 0.265 49 Y C 0.803 176.678 175.900 -0.041 0.000 1.092 49 Y CA -0.764 57.233 58.100 -0.172 0.000 1.277 49 Y CB 0.515 38.852 38.460 -0.204 0.000 1.228 49 Y HN -0.177 nan 8.280 nan 0.000 0.507 50 F N -0.852 119.204 119.950 0.177 0.000 2.746 50 F HA 0.435 4.942 4.527 -0.032 0.000 0.311 50 F C -1.063 174.783 175.800 0.077 0.000 1.135 50 F CA -2.232 55.836 58.000 0.113 0.000 0.954 50 F CB 0.584 39.643 39.000 0.099 0.000 1.276 50 F HN -0.175 nan 8.300 nan 0.000 0.440 51 R N 1.073 121.746 120.500 0.288 0.000 2.438 51 R HA 0.692 5.012 4.340 -0.032 0.000 0.287 51 R C -1.441 175.027 176.300 0.280 0.000 1.077 51 R CA -0.702 55.511 56.100 0.188 0.000 1.034 51 R CB 1.121 31.490 30.300 0.115 0.000 0.993 51 R HN 0.537 nan 8.270 nan 0.000 0.459 52 V N 4.942 124.979 119.914 0.204 0.000 2.368 52 V HA 0.225 4.326 4.120 -0.032 0.000 0.266 52 V C -1.942 174.227 176.094 0.125 0.000 1.045 52 V CA -2.183 60.245 62.300 0.214 0.000 0.899 52 V CB 0.910 32.848 31.823 0.192 0.000 1.006 52 V HN 0.804 nan 8.190 nan 0.000 0.470 53 P HA 0.055 nan 4.420 nan 0.000 0.260 53 P C 0.288 177.621 177.300 0.056 0.000 1.185 53 P CA 0.429 63.568 63.100 0.065 0.000 0.763 53 P CB 0.341 32.071 31.700 0.050 0.000 0.776 54 A N 4.474 127.319 122.820 0.041 0.000 2.615 54 A HA 0.312 4.613 4.320 -0.032 0.000 0.230 54 A C 1.815 179.418 177.584 0.030 0.000 1.062 54 A CA 0.691 52.748 52.037 0.032 0.000 0.758 54 A CB -1.104 17.908 19.000 0.020 0.000 0.995 54 A HN 0.893 nan 8.150 nan 0.000 0.511 55 G N 0.611 109.427 108.800 0.027 0.000 2.219 55 G HA2 -0.213 3.728 3.960 -0.032 0.000 0.271 55 G HA3 -0.213 3.728 3.960 -0.032 0.000 0.271 55 G C 1.325 176.242 174.900 0.030 0.000 0.991 55 G CA 1.426 46.541 45.100 0.024 0.000 0.685 55 G HN 1.991 nan 8.290 nan 0.000 0.531 56 G N -0.531 108.293 108.800 0.039 0.000 2.443 56 G HA2 0.313 4.253 3.960 -0.032 0.000 0.219 56 G HA3 0.313 4.253 3.960 -0.032 0.000 0.219 56 G C 1.349 176.278 174.900 0.047 0.000 1.131 56 G CA 1.610 46.735 45.100 0.042 0.000 0.775 56 G HN 1.532 nan 8.290 nan 0.000 0.547 57 G N -0.580 108.253 108.800 0.055 0.000 2.801 57 G HA2 0.245 4.186 3.960 -0.032 0.000 0.191 57 G HA3 0.245 4.186 3.960 -0.032 0.000 0.191 57 G C -0.063 174.860 174.900 0.039 0.000 1.223 57 G CA 0.383 45.517 45.100 0.057 0.000 0.904 57 G HN 0.575 nan 8.290 nan 0.000 0.789 58 N N 0.149 118.868 118.700 0.032 0.000 2.647 58 N HA 0.113 4.834 4.740 -0.032 0.000 0.259 58 N C -0.965 174.552 175.510 0.011 0.000 1.098 58 N CA -0.700 52.358 53.050 0.013 0.000 0.984 58 N CB 1.547 40.032 38.487 -0.003 0.000 1.683 58 N HN 0.054 nan 8.380 nan 0.000 0.501 59 K N 1.415 121.817 120.400 0.005 0.000 2.578 59 K HA -0.173 4.127 4.320 -0.032 0.000 0.279 59 K C -0.253 176.348 176.600 0.003 0.000 0.983 59 K CA 0.724 57.013 56.287 0.004 0.000 1.078 59 K CB 0.190 32.690 32.500 -0.000 0.000 0.852 59 K HN 0.766 nan 8.250 nan 0.000 0.490 60 Q N 1.522 121.325 119.800 0.005 0.000 2.196 60 Q HA -0.161 4.159 4.340 -0.032 0.000 0.040 60 Q C -1.617 174.388 176.000 0.009 0.000 1.413 60 Q CA 1.482 57.286 55.803 0.003 0.000 0.207 60 Q CB -0.240 28.496 28.738 -0.005 0.000 4.217 60 Q HN 0.824 nan 8.270 nan 0.000 0.303 61 D N 1.585 121.989 120.400 0.007 0.000 2.283 61 D HA 0.369 4.990 4.640 -0.032 0.000 0.248 61 D C 0.170 176.476 176.300 0.010 0.000 1.072 61 D CA -0.184 53.825 54.000 0.016 0.000 0.929 61 D CB 0.521 41.328 40.800 0.013 0.000 1.182 61 D HN 0.364 nan 8.370 nan 0.000 0.433 62 I N 2.785 123.369 120.570 0.024 0.000 2.347 62 I HA 0.226 4.376 4.170 -0.032 0.000 0.283 62 I C -2.284 173.839 176.117 0.009 0.000 1.058 62 I CA -2.507 58.799 61.300 0.011 0.000 1.202 62 I CB 0.224 38.237 38.000 0.022 0.000 1.386 62 I HN -0.129 nan 8.210 nan 0.000 0.475 63 P HA -0.028 nan 4.420 nan 0.000 0.266 63 P C -0.046 177.250 177.300 -0.007 0.000 1.193 63 P CA -0.071 63.020 63.100 -0.014 0.000 0.770 63 P CB 0.686 32.358 31.700 -0.047 0.000 0.836 64 K N 2.613 123.021 120.400 0.014 0.000 2.310 64 K HA 0.295 4.595 4.320 -0.032 0.000 0.290 64 K C -1.306 175.316 176.600 0.037 0.000 1.077 64 K CA -0.354 55.947 56.287 0.023 0.000 0.922 64 K CB 0.037 32.579 32.500 0.070 0.000 1.057 64 K HN 0.163 nan 8.250 nan 0.000 0.479 65 V N 3.497 123.433 119.914 0.038 0.000 2.376 65 V HA 0.260 4.361 4.120 -0.032 0.000 0.287 65 V C -0.419 175.789 176.094 0.190 0.000 1.015 65 V CA -0.696 61.655 62.300 0.086 0.000 0.834 65 V CB 1.241 33.086 31.823 0.037 0.000 1.001 65 V HN 0.801 nan 8.190 nan 0.000 0.428 66 S N 3.133 118.974 115.700 0.235 0.000 2.638 66 S HA 0.781 5.231 4.470 -0.032 0.000 0.302 66 S C 1.024 175.800 174.600 0.294 0.000 1.096 66 S CA 0.242 58.620 58.200 0.297 0.000 0.953 66 S CB 2.174 65.538 63.200 0.274 0.000 1.107 66 S HN 0.888 nan 8.310 nan 0.000 0.503 67 A N 1.628 124.540 122.820 0.153 0.000 2.072 67 A HA 0.232 4.532 4.320 -0.032 0.000 0.216 67 A C 0.196 177.651 177.584 -0.214 0.000 1.156 67 A CA 0.659 52.684 52.037 -0.020 0.000 0.701 67 A CB -0.448 18.365 19.000 -0.312 0.000 0.816 67 A HN 0.790 nan 8.150 nan 0.000 0.458 68 Y N 1.269 121.661 120.300 0.155 0.000 2.928 68 Y HA 0.362 4.891 4.550 -0.035 0.000 0.390 68 Y C 0.292 176.229 175.900 0.061 0.000 1.101 68 Y CA -0.347 57.809 58.100 0.093 0.000 1.777 68 Y CB -0.219 38.294 38.460 0.089 0.000 1.720 68 Y HN 0.518 nan 8.280 nan 0.000 0.484 69 Q N -1.680 118.202 119.800 0.136 0.000 2.309 69 Q HA 0.386 4.706 4.340 -0.032 0.000 0.273 69 Q C -1.490 174.573 176.000 0.104 0.000 1.040 69 Q CA -1.252 54.637 55.803 0.143 0.000 0.834 69 Q CB 1.300 30.146 28.738 0.180 0.000 1.345 69 Q HN 0.207 nan 8.270 nan 0.000 0.414 70 Y N 1.012 121.365 120.300 0.089 0.000 2.683 70 Y HA 0.085 4.617 4.550 -0.030 0.000 0.340 70 Y C 0.515 176.409 175.900 -0.009 0.000 1.245 70 Y CA 0.198 58.328 58.100 0.050 0.000 1.485 70 Y CB 0.608 39.089 38.460 0.035 0.000 1.328 70 Y HN 0.330 nan 8.280 nan 0.000 0.603 71 R N 2.052 122.585 120.500 0.055 0.000 2.388 71 R HA 0.470 4.790 4.340 -0.032 0.000 0.314 71 R C -1.739 174.343 176.300 -0.365 0.000 0.959 71 R CA -0.748 55.195 56.100 -0.262 0.000 0.851 71 R CB 1.440 31.420 30.300 -0.534 0.000 1.168 71 R HN 0.415 nan 8.270 nan 0.000 0.472 72 V N 5.391 125.128 119.914 -0.295 0.000 2.378 72 V HA 0.450 4.551 4.120 -0.032 0.000 0.288 72 V C -0.436 175.499 176.094 -0.266 0.000 1.016 72 V CA -0.690 61.518 62.300 -0.154 0.000 0.840 72 V CB 1.083 32.992 31.823 0.143 0.000 0.994 72 V HN 0.473 nan 8.190 nan 0.000 0.431 73 F N 3.476 123.398 119.950 -0.046 0.000 2.421 73 F HA 0.583 5.090 4.527 -0.033 0.000 0.337 73 F C 0.671 176.300 175.800 -0.286 0.000 1.105 73 F CA -0.617 57.304 58.000 -0.132 0.000 1.049 73 F CB 1.332 40.189 39.000 -0.239 0.000 1.139 73 F HN 0.324 nan 8.300 nan 0.000 0.479 74 R N 3.426 123.819 120.500 -0.178 0.000 2.346 74 R HA 0.485 4.806 4.340 -0.032 0.000 0.309 74 R C -1.571 174.513 176.300 -0.361 0.000 1.119 74 R CA -0.367 55.350 56.100 -0.638 0.000 1.112 74 R CB 0.523 30.436 30.300 -0.644 0.000 1.132 74 R HN 0.585 nan 8.270 nan 0.000 0.538 75 V N 4.101 123.805 119.914 -0.350 0.000 2.508 75 V HA 0.051 4.151 4.120 -0.032 0.000 0.281 75 V C 0.170 176.114 176.094 -0.250 0.000 1.041 75 V CA -0.105 62.048 62.300 -0.245 0.000 1.016 75 V CB 1.267 32.912 31.823 -0.295 0.000 0.984 75 V HN 0.647 nan 8.190 nan 0.000 0.478 76 Q N 4.780 124.479 119.800 -0.168 0.000 2.372 76 Q HA 0.539 4.860 4.340 -0.032 0.000 0.259 76 Q C -0.916 174.990 176.000 -0.157 0.000 0.993 76 Q CA -0.085 55.637 55.803 -0.136 0.000 0.854 76 Q CB 1.094 29.788 28.738 -0.073 0.000 1.231 76 Q HN 0.699 nan 8.270 nan 0.000 0.462 77 L N 5.206 126.303 121.223 -0.210 0.000 2.416 77 L HA 0.666 4.987 4.340 -0.032 0.000 0.262 77 L C -1.881 174.797 176.870 -0.320 0.000 1.093 77 L CA -2.235 52.397 54.840 -0.347 0.000 0.801 77 L CB 0.908 42.671 42.059 -0.494 0.000 1.191 77 L HN 0.569 nan 8.230 nan 0.000 0.459 78 P HA 0.019 nan 4.420 nan 0.000 0.279 78 P C -1.119 176.025 177.300 -0.261 0.000 1.239 78 P CA -0.391 62.440 63.100 -0.448 0.000 0.789 78 P CB 0.998 32.195 31.700 -0.838 0.000 0.933 79 D N 4.813 125.117 120.400 -0.159 0.000 2.389 79 D HA -0.007 4.614 4.640 -0.032 0.000 0.263 79 D C -0.935 175.243 176.300 -0.203 0.000 1.255 79 D CA -1.752 52.176 54.000 -0.119 0.000 0.914 79 D CB 0.640 41.422 40.800 -0.029 0.000 1.116 79 D HN 0.238 nan 8.370 nan 0.000 0.502 80 P HA -0.167 nan 4.420 nan 0.000 0.219 80 P C 0.740 177.855 177.300 -0.307 0.000 1.146 80 P CA 0.839 63.570 63.100 -0.615 0.000 0.808 80 P CB 0.560 31.509 31.700 -1.252 0.000 0.779 81 N N 0.954 119.518 118.700 -0.226 0.000 2.148 81 N HA -0.050 4.670 4.740 -0.032 0.000 0.186 81 N C 1.338 176.849 175.510 0.002 0.000 1.031 81 N CA 1.055 54.029 53.050 -0.126 0.000 0.848 81 N CB -0.406 38.013 38.487 -0.113 0.000 1.005 81 N HN 0.305 nan 8.380 nan 0.000 0.427 82 K N 0.170 120.587 120.400 0.028 0.000 2.589 82 K HA 0.071 4.371 4.320 -0.032 0.000 0.204 82 K C -0.348 176.332 176.600 0.134 0.000 1.029 82 K CA -0.140 56.186 56.287 0.065 0.000 1.177 82 K CB -0.187 32.347 32.500 0.056 0.000 0.902 82 K HN 0.032 nan 8.250 nan 0.000 0.501 83 F N 0.900 120.805 119.950 -0.075 0.000 2.443 83 F HA 0.427 4.935 4.527 -0.032 0.000 0.335 83 F C 0.549 176.336 175.800 -0.022 0.000 1.104 83 F CA -1.364 56.600 58.000 -0.060 0.000 1.013 83 F CB 1.154 40.086 39.000 -0.113 0.000 1.136 83 F HN -0.033 nan 8.300 nan 0.000 0.470 84 G N 6.676 115.156 108.800 -0.532 0.000 2.361 84 G HA2 0.419 4.359 3.960 -0.032 0.000 0.260 84 G HA3 0.419 4.359 3.960 -0.032 0.000 0.260 84 G C -0.721 173.861 174.900 -0.529 0.000 1.261 84 G CA -0.498 44.349 45.100 -0.421 0.000 0.897 84 G HN 0.697 nan 8.290 nan 0.000 0.499 85 L N 3.796 124.906 121.223 -0.189 0.000 2.387 85 L HA 0.356 4.676 4.340 -0.032 0.000 0.266 85 L C -0.742 176.133 176.870 0.009 0.000 1.059 85 L CA -1.930 52.890 54.840 -0.033 0.000 0.801 85 L CB 2.053 44.134 42.059 0.036 0.000 1.223 85 L HN 0.402 nan 8.230 nan 0.000 0.456 86 P HA -0.059 nan 4.420 nan 0.000 0.234 86 P C -0.591 176.734 177.300 0.042 0.000 1.167 86 P CA 0.967 64.102 63.100 0.059 0.000 0.763 86 P CB 0.115 31.862 31.700 0.077 0.000 0.835 87 D N -2.215 118.214 120.400 0.048 0.000 2.625 87 D HA 0.078 4.698 4.640 -0.032 0.000 0.203 87 D C -0.767 175.568 176.300 0.059 0.000 1.230 87 D CA -0.314 53.712 54.000 0.042 0.000 0.784 87 D CB 0.103 40.930 40.800 0.045 0.000 1.936 87 D HN -0.389 nan 8.370 nan 0.000 0.522 88 T N 1.728 116.315 114.554 0.054 0.000 3.260 88 T HA 0.257 4.588 4.350 -0.032 0.000 0.254 88 T C 0.756 175.510 174.700 0.089 0.000 0.951 88 T CA 0.305 62.463 62.100 0.097 0.000 0.918 88 T CB -0.188 68.722 68.868 0.070 0.000 1.098 88 T HN 0.385 nan 8.240 nan 0.000 0.563 89 S N -0.082 115.666 115.700 0.079 0.000 2.843 89 S HA 0.255 4.706 4.470 -0.032 0.000 0.249 89 S C 1.243 175.893 174.600 0.083 0.000 1.047 89 S CA -0.499 57.730 58.200 0.048 0.000 1.042 89 S CB -0.236 62.975 63.200 0.018 0.000 0.936 89 S HN 0.268 nan 8.310 nan 0.000 0.531 90 I N 1.335 121.998 120.570 0.155 0.000 2.876 90 I HA 0.220 4.371 4.170 -0.032 0.000 0.264 90 I C 0.883 177.121 176.117 0.203 0.000 1.204 90 I CA 0.530 61.908 61.300 0.130 0.000 1.485 90 I CB -1.297 36.745 38.000 0.070 0.000 1.103 90 I HN 0.710 nan 8.210 nan 0.000 0.446 91 Y N -0.540 119.727 120.300 -0.055 0.000 2.853 91 Y HA 0.534 5.065 4.550 -0.032 0.000 0.326 91 Y C -0.823 175.039 175.900 -0.064 0.000 1.384 91 Y CA -1.638 56.422 58.100 -0.067 0.000 1.077 91 Y CB 1.020 39.421 38.460 -0.099 0.000 1.395 91 Y HN -0.094 nan 8.280 nan 0.000 0.451 92 N N 2.626 121.078 118.700 -0.414 0.000 2.564 92 N HA 0.383 5.104 4.740 -0.032 0.000 0.248 92 N C -2.303 172.799 175.510 -0.679 0.000 0.986 92 N CA -2.844 49.904 53.050 -0.504 0.000 0.921 92 N CB 1.679 40.033 38.487 -0.222 0.000 1.136 92 N HN 0.409 nan 8.380 nan 0.000 0.509 93 P HA -0.149 nan 4.420 nan 0.000 0.231 93 P C 0.146 177.290 177.300 -0.260 0.000 1.154 93 P CA 1.041 63.784 63.100 -0.595 0.000 0.762 93 P CB 0.541 31.978 31.700 -0.439 0.000 0.790 94 E N -0.447 119.615 120.200 -0.231 0.000 2.127 94 E HA -0.018 4.313 4.350 -0.032 0.000 0.191 94 E C 1.819 178.361 176.600 -0.096 0.000 0.964 94 E CA 1.656 57.977 56.400 -0.131 0.000 0.832 94 E CB -0.557 29.076 29.700 -0.112 0.000 0.790 94 E HN 0.395 nan 8.360 nan 0.000 0.465 95 T N -1.566 112.927 114.554 -0.102 0.000 3.054 95 T HA 0.144 4.475 4.350 -0.032 0.000 0.255 95 T C 0.699 175.371 174.700 -0.047 0.000 1.035 95 T CA -0.355 61.710 62.100 -0.059 0.000 0.941 95 T CB 0.289 69.130 68.868 -0.044 0.000 1.026 95 T HN 0.087 nan 8.240 nan 0.000 0.533 96 Q N -0.292 119.473 119.800 -0.058 0.000 2.565 96 Q HA 0.700 5.021 4.340 -0.032 0.000 0.294 96 Q C -1.487 174.496 176.000 -0.030 0.000 1.005 96 Q CA -1.414 54.375 55.803 -0.024 0.000 0.771 96 Q CB 1.645 30.416 28.738 0.055 0.000 1.486 96 Q HN -0.081 nan 8.270 nan 0.000 0.422 97 R N 0.328 120.689 120.500 -0.231 0.000 2.888 97 R HA 0.660 4.981 4.340 -0.032 0.000 0.266 97 R C -0.873 175.122 176.300 -0.508 0.000 1.020 97 R CA -0.895 54.889 56.100 -0.527 0.000 0.963 97 R CB 1.534 30.993 30.300 -1.402 0.000 1.197 97 R HN 0.653 nan 8.270 nan 0.000 0.481 98 L N 0.778 121.637 121.223 -0.607 0.000 2.334 98 L HA 0.701 5.021 4.340 -0.032 0.000 0.273 98 L C -0.451 176.157 176.870 -0.437 0.000 1.013 98 L CA -1.039 53.451 54.840 -0.582 0.000 0.816 98 L CB 1.984 43.577 42.059 -0.777 0.000 1.278 98 L HN 0.141 nan 8.230 nan 0.000 0.431 99 V N -0.208 119.464 119.914 -0.404 0.000 2.925 99 V HA 0.367 4.468 4.120 -0.032 0.000 0.311 99 V C -1.304 174.572 176.094 -0.364 0.000 1.104 99 V CA -0.856 61.267 62.300 -0.296 0.000 0.954 99 V CB 2.140 33.861 31.823 -0.169 0.000 1.022 99 V HN 0.644 nan 8.190 nan 0.000 0.427 100 W N 1.830 123.005 121.300 -0.209 0.000 2.338 100 W HA 0.710 5.351 4.660 -0.032 0.000 0.307 100 W C 0.200 176.637 176.519 -0.136 0.000 1.167 100 W CA -0.397 56.827 57.345 -0.202 0.000 1.208 100 W CB 1.554 30.806 29.460 -0.347 0.000 1.228 100 W HN 0.720 nan 8.180 nan 0.000 0.499 101 A N 3.739 126.718 122.820 0.265 0.000 2.318 101 A HA 0.472 4.773 4.320 -0.032 0.000 0.317 101 A C -0.767 176.945 177.584 0.213 0.000 1.159 101 A CA -0.647 51.454 52.037 0.106 0.000 0.799 101 A CB 0.650 19.646 19.000 -0.005 0.000 1.194 101 A HN 0.751 nan 8.150 nan 0.000 0.479 102 C N 2.409 121.785 119.300 0.125 0.000 2.637 102 C HA 0.527 4.968 4.460 -0.032 0.000 0.418 102 C C 1.362 176.328 174.990 -0.039 0.000 1.319 102 C CA 0.782 59.819 59.018 0.031 0.000 1.949 102 C CB -0.024 27.717 27.740 0.002 0.000 2.639 102 C HN 1.073 nan 8.230 nan 0.000 0.594 103 A N 3.638 126.422 122.820 -0.060 0.000 2.377 103 A HA 0.635 4.935 4.320 -0.032 0.000 0.209 103 A C 0.583 178.239 177.584 0.120 0.000 1.359 103 A CA 0.642 52.721 52.037 0.070 0.000 1.026 103 A CB -0.033 19.072 19.000 0.175 0.000 1.224 103 A HN 1.416 nan 8.150 nan 0.000 0.528 104 G N -0.768 107.996 108.800 -0.059 0.000 2.742 104 G HA2 0.552 4.493 3.960 -0.032 0.000 0.296 104 G HA3 0.552 4.493 3.960 -0.032 0.000 0.296 104 G C -1.653 173.064 174.900 -0.305 0.000 1.436 104 G CA -0.261 44.800 45.100 -0.065 0.000 0.928 104 G HN 0.591 nan 8.290 nan 0.000 0.520 105 V N 0.166 119.828 119.914 -0.421 0.000 3.087 105 V HA 0.779 4.880 4.120 -0.032 0.000 0.306 105 V C -0.806 175.011 176.094 -0.462 0.000 1.187 105 V CA -0.850 61.155 62.300 -0.491 0.000 0.999 105 V CB 2.310 33.909 31.823 -0.374 0.000 1.049 105 V HN 0.937 nan 8.190 nan 0.000 0.431 106 E N 2.396 122.291 120.200 -0.508 0.000 2.378 106 E HA 0.489 4.820 4.350 -0.032 0.000 0.282 106 E C -1.910 174.504 176.600 -0.310 0.000 0.910 106 E CA -0.569 55.632 56.400 -0.331 0.000 0.816 106 E CB 1.338 30.845 29.700 -0.321 0.000 1.359 106 E HN 0.606 nan 8.360 nan 0.000 0.397 107 I N 3.623 124.112 120.570 -0.135 0.000 2.291 107 I HA 0.329 4.479 4.170 -0.032 0.000 0.292 107 I C 0.820 176.855 176.117 -0.137 0.000 1.064 107 I CA 0.100 61.301 61.300 -0.165 0.000 1.269 107 I CB 1.418 39.350 38.000 -0.113 0.000 1.418 107 I HN 0.481 nan 8.210 nan 0.000 0.485 108 G N 6.359 115.051 108.800 -0.180 0.000 2.377 108 G HA2 0.598 4.539 3.960 -0.032 0.000 0.299 108 G HA3 0.598 4.539 3.960 -0.032 0.000 0.299 108 G C -0.252 174.513 174.900 -0.226 0.000 1.150 108 G CA -0.653 44.357 45.100 -0.150 0.000 0.847 108 G HN 0.337 nan 8.290 nan 0.000 0.501 109 R N 1.006 121.382 120.500 -0.207 0.000 2.599 109 R HA 0.445 4.766 4.340 -0.032 0.000 0.295 109 R C 0.923 177.110 176.300 -0.189 0.000 0.963 109 R CA -0.364 55.552 56.100 -0.307 0.000 0.883 109 R CB 1.805 31.940 30.300 -0.275 0.000 1.171 109 R HN 0.608 nan 8.270 nan 0.000 0.450 110 G N 1.782 110.458 108.800 -0.206 0.000 2.624 110 G HA2 -0.086 3.855 3.960 -0.032 0.000 0.216 110 G HA3 -0.086 3.855 3.960 -0.032 0.000 0.216 110 G C 0.109 174.960 174.900 -0.081 0.000 1.274 110 G CA 0.044 45.073 45.100 -0.119 0.000 0.856 110 G HN 0.368 nan 8.290 nan 0.000 0.555 111 Q N 1.374 121.127 119.800 -0.078 0.000 2.616 111 Q HA 0.095 4.415 4.340 -0.032 0.000 0.269 111 Q C -2.027 173.959 176.000 -0.024 0.000 1.148 111 Q CA -0.599 55.181 55.803 -0.039 0.000 1.003 111 Q CB -0.220 28.503 28.738 -0.025 0.000 1.322 111 Q HN 0.301 nan 8.270 nan 0.000 0.518 112 P HA 0.169 nan 4.420 nan 0.000 0.279 112 P C -0.464 176.845 177.300 0.015 0.000 1.252 112 P CA -0.605 62.498 63.100 0.004 0.000 0.811 112 P CB 0.633 32.338 31.700 0.007 0.000 1.035 113 L N 1.132 122.367 121.223 0.019 0.000 2.516 113 L HA 0.414 4.734 4.340 -0.032 0.000 0.288 113 L C 1.398 178.286 176.870 0.030 0.000 1.246 113 L CA 1.787 56.643 54.840 0.028 0.000 0.844 113 L CB -0.780 41.296 42.059 0.029 0.000 1.106 113 L HN 0.774 nan 8.230 nan 0.000 0.509 114 G N 0.782 109.602 108.800 0.035 0.000 2.489 114 G HA2 0.567 4.507 3.960 -0.032 0.000 0.291 114 G HA3 0.567 4.507 3.960 -0.032 0.000 0.291 114 G C -1.711 173.212 174.900 0.038 0.000 1.487 114 G CA -0.166 44.955 45.100 0.034 0.000 0.795 114 G HN 0.657 nan 8.290 nan 0.000 0.513 115 V N -1.521 118.417 119.914 0.040 0.000 2.628 115 V HA 1.027 5.127 4.120 -0.032 0.000 0.306 115 V C 0.349 176.468 176.094 0.042 0.000 1.045 115 V CA -0.225 62.107 62.300 0.054 0.000 0.905 115 V CB 1.460 33.320 31.823 0.061 0.000 0.997 115 V HN 1.750 nan 8.190 nan 0.000 0.436 116 G N 3.195 112.032 108.800 0.061 0.000 2.638 116 G HA2 0.682 4.622 3.960 -0.032 0.000 0.302 116 G HA3 0.682 4.622 3.960 -0.032 0.000 0.302 116 G C -1.192 173.748 174.900 0.067 0.000 1.365 116 G CA -0.965 44.162 45.100 0.045 0.000 0.987 116 G HN 0.838 nan 8.290 nan 0.000 0.495 117 L N 0.530 121.773 121.223 0.033 0.000 2.400 117 L HA 0.751 5.072 4.340 -0.032 0.000 0.264 117 L C 0.304 177.169 176.870 -0.008 0.000 1.061 117 L CA -0.746 54.072 54.840 -0.036 0.000 0.799 117 L CB 1.857 43.889 42.059 -0.044 0.000 1.240 117 L HN 0.462 nan 8.230 nan 0.000 0.461 118 S N -0.792 114.783 115.700 -0.209 0.000 2.540 118 S HA 0.831 5.282 4.470 -0.032 0.000 0.275 118 S C -0.261 174.141 174.600 -0.330 0.000 1.123 118 S CA -0.563 57.482 58.200 -0.258 0.000 0.907 118 S CB 2.167 65.161 63.200 -0.344 0.000 1.081 118 S HN 0.920 nan 8.310 nan 0.000 0.476 119 G N 0.784 109.354 108.800 -0.383 0.000 2.782 119 G HA2 0.662 4.603 3.960 -0.032 0.000 0.304 119 G HA3 0.662 4.603 3.960 -0.032 0.000 0.304 119 G C -2.073 172.716 174.900 -0.185 0.000 1.315 119 G CA -0.381 44.568 45.100 -0.251 0.000 0.791 119 G HN 0.656 nan 8.290 nan 0.000 0.519 120 H N -0.474 118.481 119.070 -0.192 0.000 3.026 120 H HA 0.374 4.911 4.556 -0.033 0.000 0.352 120 H C -2.270 172.950 175.328 -0.180 0.000 1.090 120 H CA -1.265 54.702 56.048 -0.135 0.000 1.268 120 H CB 2.891 32.658 29.762 0.009 0.000 1.816 120 H HN 0.118 nan 8.280 nan 0.000 0.518 121 P HA -0.010 nan 4.420 nan 0.000 0.220 121 P C -0.181 176.832 177.300 -0.479 0.000 1.148 121 P CA 1.295 64.134 63.100 -0.435 0.000 0.803 121 P CB 0.090 31.320 31.700 -0.784 0.000 0.782 122 F N -2.920 117.265 119.950 0.392 0.000 2.577 122 F HA 0.261 4.769 4.527 -0.032 0.000 0.342 122 F C 0.191 175.900 175.800 -0.152 0.000 1.479 122 F CA -1.287 56.767 58.000 0.090 0.000 1.110 122 F CB 0.050 39.091 39.000 0.069 0.000 1.306 122 F HN -0.199 nan 8.300 nan 0.000 0.554 123 Y N 1.935 122.158 120.300 -0.128 0.000 2.497 123 Y HA 0.079 4.610 4.550 -0.031 0.000 0.334 123 Y C 0.720 176.498 175.900 -0.203 0.000 1.199 123 Y CA -0.262 57.681 58.100 -0.262 0.000 1.425 123 Y CB 0.552 38.877 38.460 -0.225 0.000 1.291 123 Y HN 0.305 nan 8.280 nan 0.000 0.562 124 N N 5.574 123.953 118.700 -0.536 0.000 2.807 124 N HA 0.066 4.786 4.740 -0.032 0.000 0.259 124 N C -1.337 173.992 175.510 -0.301 0.000 1.149 124 N CA -0.163 52.676 53.050 -0.351 0.000 1.042 124 N CB -0.190 38.092 38.487 -0.341 0.000 1.367 124 N HN 0.550 nan 8.380 nan 0.000 0.516 125 K N 3.851 124.178 120.400 -0.123 0.000 2.449 125 K HA 0.134 4.435 4.320 -0.032 0.000 0.257 125 K C 0.393 176.926 176.600 -0.113 0.000 0.989 125 K CA -0.612 55.596 56.287 -0.132 0.000 0.916 125 K CB 0.910 33.181 32.500 -0.382 0.000 1.136 125 K HN 0.274 nan 8.250 nan 0.000 0.439 126 L N 3.928 125.129 121.223 -0.037 0.000 1.973 126 L HA -0.034 4.286 4.340 -0.032 0.000 0.208 126 L C -0.369 176.510 176.870 0.015 0.000 1.073 126 L CA 2.141 56.976 54.840 -0.008 0.000 0.746 126 L CB -0.138 41.931 42.059 0.017 0.000 0.891 126 L HN 0.918 nan 8.230 nan 0.000 0.433 127 D N -3.552 116.902 120.400 0.090 0.000 2.755 127 D HA 0.175 4.796 4.640 -0.032 0.000 0.277 127 D C -1.534 174.965 176.300 0.332 0.000 1.261 127 D CA -0.656 53.431 54.000 0.145 0.000 0.759 127 D CB -0.029 40.842 40.800 0.118 0.000 1.279 127 D HN -0.017 nan 8.370 nan 0.000 0.420 128 D N -0.785 119.824 120.400 0.350 0.000 2.358 128 D HA 0.311 4.932 4.640 -0.032 0.000 0.258 128 D C 0.768 177.243 176.300 0.291 0.000 1.223 128 D CA 0.102 54.350 54.000 0.413 0.000 0.886 128 D CB 0.757 41.743 40.800 0.310 0.000 1.120 128 D HN 0.446 nan 8.370 nan 0.000 0.482 129 T N -0.058 114.686 114.554 0.316 0.000 3.092 129 T HA 0.078 4.408 4.350 -0.032 0.000 0.258 129 T C 1.275 176.097 174.700 0.202 0.000 1.031 129 T CA -0.313 61.937 62.100 0.250 0.000 0.925 129 T CB 0.084 69.144 68.868 0.320 0.000 1.036 129 T HN 0.502 nan 8.240 nan 0.000 0.544 130 E N 2.164 122.473 120.200 0.182 0.000 2.152 130 E HA -0.066 4.264 4.350 -0.032 0.000 0.192 130 E C 0.616 177.245 176.600 0.048 0.000 0.983 130 E CA 1.171 57.640 56.400 0.115 0.000 0.818 130 E CB 0.192 29.746 29.700 -0.242 0.000 0.758 130 E HN 0.644 nan 8.360 nan 0.000 0.467 131 S N -0.267 115.458 115.700 0.043 0.000 2.703 131 S HA 0.005 4.455 4.470 -0.032 0.000 0.188 131 S C -0.388 174.225 174.600 0.023 0.000 0.797 131 S CA -0.129 58.078 58.200 0.012 0.000 0.888 131 S CB -0.963 62.214 63.200 -0.039 0.000 1.605 131 S HN 0.215 nan 8.310 nan 0.000 0.553 132 S N 1.542 117.288 115.700 0.076 0.000 2.810 132 S HA -0.035 4.415 4.470 -0.032 0.000 0.329 132 S C 1.122 175.778 174.600 0.092 0.000 1.231 132 S CA 0.040 58.304 58.200 0.106 0.000 1.042 132 S CB -0.158 63.115 63.200 0.122 0.000 0.756 132 S HN 0.505 nan 8.310 nan 0.000 0.504 133 H N 2.920 122.019 119.070 0.048 0.000 2.437 133 H HA -0.178 4.359 4.556 -0.032 0.000 0.296 133 H C 1.195 176.543 175.328 0.033 0.000 1.121 133 H CA 1.959 58.028 56.048 0.036 0.000 1.255 133 H CB -0.108 29.674 29.762 0.033 0.000 1.366 133 H HN 0.915 nan 8.280 nan 0.000 0.512 134 A N -1.219 121.699 122.820 0.163 0.000 5.534 134 A HA 0.565 4.866 4.320 -0.032 0.000 0.112 134 A C -0.576 177.061 177.584 0.088 0.000 1.126 134 A CA 0.139 52.240 52.037 0.107 0.000 1.849 134 A CB -0.588 18.474 19.000 0.103 0.000 2.644 134 A HN 0.357 nan 8.150 nan 0.000 1.204 135 A N -0.490 122.372 122.820 0.070 0.000 2.292 135 A HA 0.698 4.998 4.320 -0.032 0.000 0.265 135 A C 0.671 178.291 177.584 0.061 0.000 1.133 135 A CA 0.972 53.044 52.037 0.059 0.000 0.807 135 A CB -0.343 18.682 19.000 0.042 0.000 1.102 135 A HN 2.226 nan 8.150 nan 0.000 0.502 136 T N -2.489 112.096 114.554 0.052 0.000 2.742 136 T HA 0.630 4.960 4.350 -0.032 0.000 0.282 136 T C 0.250 174.969 174.700 0.032 0.000 1.025 136 T CA 0.026 62.156 62.100 0.050 0.000 1.020 136 T CB 0.305 69.212 68.868 0.064 0.000 1.317 136 T HN 1.493 nan 8.240 nan 0.000 0.538 137 S N 1.026 116.742 115.700 0.027 0.000 2.569 137 S HA 0.144 4.595 4.470 -0.032 0.000 0.274 137 S C 0.277 174.883 174.600 0.009 0.000 1.353 137 S CA -0.564 57.644 58.200 0.014 0.000 1.023 137 S CB -0.504 62.701 63.200 0.009 0.000 0.876 137 S HN 0.994 nan 8.310 nan 0.000 0.540 138 N N -0.013 118.689 118.700 0.003 0.000 2.492 138 N HA 0.058 4.779 4.740 -0.032 0.000 0.260 138 N C -0.085 175.420 175.510 -0.007 0.000 1.215 138 N CA -0.415 52.634 53.050 -0.002 0.000 0.923 138 N CB 0.454 38.939 38.487 -0.004 0.000 1.092 138 N HN 0.457 nan 8.380 nan 0.000 0.448 139 V N 3.111 123.019 119.914 -0.011 0.000 3.102 139 V HA -0.028 4.072 4.120 -0.032 0.000 0.371 139 V C 1.711 177.792 176.094 -0.021 0.000 1.414 139 V CA 0.469 62.758 62.300 -0.018 0.000 1.565 139 V CB -2.005 29.805 31.823 -0.021 0.000 1.273 139 V HN 0.805 nan 8.190 nan 0.000 0.478 140 S N 0.976 116.664 115.700 -0.020 0.000 2.500 140 S HA -0.200 4.251 4.470 -0.032 0.000 0.210 140 S C 1.428 176.010 174.600 -0.029 0.000 1.101 140 S CA 1.741 59.928 58.200 -0.021 0.000 1.272 140 S CB 0.046 63.235 63.200 -0.019 0.000 1.071 140 S HN 0.694 nan 8.310 nan 0.000 0.397 141 E N -0.184 119.996 120.200 -0.033 0.000 3.968 141 E HA 0.143 4.474 4.350 -0.032 0.000 0.219 141 E C -1.074 175.494 176.600 -0.054 0.000 1.310 141 E CA 0.027 56.401 56.400 -0.043 0.000 1.622 141 E CB 0.494 30.168 29.700 -0.043 0.000 1.730 141 E HN 0.399 nan 8.360 nan 0.000 0.629 142 D N 0.959 121.327 120.400 -0.053 0.000 2.464 142 D HA 0.245 4.866 4.640 -0.032 0.000 0.243 142 D C -0.383 175.892 176.300 -0.041 0.000 1.104 142 D CA -0.173 53.788 54.000 -0.064 0.000 0.883 142 D CB 1.721 42.470 40.800 -0.086 0.000 1.050 142 D HN 0.024 nan 8.370 nan 0.000 0.524 143 V N 3.698 123.590 119.914 -0.037 0.000 3.214 143 V HA 0.240 4.341 4.120 -0.032 0.000 0.330 143 V C 1.020 177.103 176.094 -0.019 0.000 1.403 143 V CA -0.360 61.926 62.300 -0.024 0.000 1.143 143 V CB -0.592 31.216 31.823 -0.026 0.000 1.098 143 V HN 0.298 nan 8.190 nan 0.000 0.463 144 R N 1.887 122.382 120.500 -0.008 0.000 2.522 144 R HA 0.239 4.560 4.340 -0.032 0.000 0.284 144 R C -0.599 175.747 176.300 0.076 0.000 1.032 144 R CA 0.296 56.412 56.100 0.028 0.000 1.049 144 R CB 0.358 30.694 30.300 0.061 0.000 0.956 144 R HN 0.342 nan 8.270 nan 0.000 0.422 145 D N 0.855 121.272 120.400 0.029 0.000 2.392 145 D HA 0.096 4.716 4.640 -0.032 0.000 0.246 145 D C -0.521 175.769 176.300 -0.017 0.000 1.013 145 D CA -0.625 53.374 54.000 -0.002 0.000 0.993 145 D CB 1.127 41.881 40.800 -0.076 0.000 1.219 145 D HN 0.334 nan 8.370 nan 0.000 0.538 146 N N 1.134 119.797 118.700 -0.061 0.000 2.420 146 N HA 0.256 4.976 4.740 -0.032 0.000 0.249 146 N C -0.897 174.528 175.510 -0.142 0.000 1.033 146 N CA -0.202 52.787 53.050 -0.103 0.000 0.944 146 N CB 0.565 38.978 38.487 -0.122 0.000 1.113 146 N HN 0.260 nan 8.380 nan 0.000 0.502 147 V N 0.843 120.644 119.914 -0.188 0.000 3.102 147 V HA 0.875 4.976 4.120 -0.032 0.000 0.312 147 V C -0.174 175.769 176.094 -0.251 0.000 1.135 147 V CA -0.826 61.311 62.300 -0.271 0.000 1.022 147 V CB 1.452 32.970 31.823 -0.507 0.000 1.056 147 V HN 0.683 nan 8.190 nan 0.000 0.436 148 S N 0.967 116.543 115.700 -0.207 0.000 2.697 148 S HA 0.963 5.414 4.470 -0.032 0.000 0.289 148 S C -0.914 173.593 174.600 -0.154 0.000 1.149 148 S CA -0.325 57.764 58.200 -0.185 0.000 0.850 148 S CB 1.730 64.847 63.200 -0.139 0.000 1.151 148 S HN 2.373 nan 8.310 nan 0.000 0.491 149 V N 1.301 121.103 119.914 -0.188 0.000 3.036 149 V HA 0.388 4.489 4.120 -0.032 0.000 0.280 149 V C -2.175 173.742 176.094 -0.295 0.000 1.497 149 V CA -0.644 61.557 62.300 -0.166 0.000 0.982 149 V CB 2.055 33.832 31.823 -0.077 0.000 1.171 149 V HN 1.237 nan 8.190 nan 0.000 0.444 150 D N 5.216 125.500 120.400 -0.193 0.000 2.308 150 D HA 0.281 4.901 4.640 -0.032 0.000 0.251 150 D C -0.120 176.088 176.300 -0.153 0.000 1.127 150 D CA 0.025 53.919 54.000 -0.176 0.000 0.876 150 D CB 0.793 41.575 40.800 -0.029 0.000 1.176 150 D HN 0.547 nan 8.370 nan 0.000 0.446 151 Y N 0.318 120.563 120.300 -0.091 0.000 2.188 151 Y HA 0.037 4.566 4.550 -0.034 0.000 0.360 151 Y C 1.674 177.581 175.900 0.011 0.000 1.324 151 Y CA -0.819 57.194 58.100 -0.146 0.000 1.726 151 Y CB 0.632 38.743 38.460 -0.582 0.000 1.536 151 Y HN 0.303 nan 8.280 nan 0.000 0.628 152 K N 1.383 121.928 120.400 0.240 0.000 2.276 152 K HA 0.015 4.316 4.320 -0.032 0.000 0.259 152 K C -0.699 176.061 176.600 0.267 0.000 1.001 152 K CA -0.451 55.941 56.287 0.175 0.000 0.927 152 K CB 0.623 33.192 32.500 0.115 0.000 0.969 152 K HN 0.682 nan 8.250 nan 0.000 0.490 153 Q N 2.340 122.263 119.800 0.205 0.000 2.314 153 Q HA 0.232 4.552 4.340 -0.032 0.000 0.259 153 Q C -1.414 174.687 176.000 0.168 0.000 0.951 153 Q CA -0.453 55.472 55.803 0.204 0.000 0.909 153 Q CB 1.487 30.319 28.738 0.156 0.000 1.236 153 Q HN 0.708 nan 8.270 nan 0.000 0.444 154 T N 3.343 117.999 114.554 0.170 0.000 2.906 154 T HA 0.505 4.836 4.350 -0.032 0.000 0.295 154 T C -1.142 173.632 174.700 0.124 0.000 1.075 154 T CA -0.764 61.423 62.100 0.145 0.000 1.005 154 T CB 1.815 70.783 68.868 0.167 0.000 1.136 154 T HN 0.585 nan 8.240 nan 0.000 0.498 155 Q N 1.344 121.209 119.800 0.109 0.000 2.280 155 Q HA 0.594 4.914 4.340 -0.032 0.000 0.259 155 Q C -1.713 174.342 176.000 0.091 0.000 0.964 155 Q CA -0.810 55.057 55.803 0.106 0.000 0.844 155 Q CB 2.415 31.139 28.738 -0.023 0.000 1.334 155 Q HN 0.652 nan 8.270 nan 0.000 0.423 156 L N -0.739 120.596 121.223 0.187 0.000 2.540 156 L HA 0.982 5.302 4.340 -0.032 0.000 0.256 156 L C -1.657 175.381 176.870 0.280 0.000 1.001 156 L CA -0.693 54.251 54.840 0.173 0.000 0.843 156 L CB 2.384 44.559 42.059 0.194 0.000 1.436 156 L HN 0.707 nan 8.230 nan 0.000 0.410 157 C N 3.637 123.070 119.300 0.222 0.000 2.716 157 C HA 0.819 5.260 4.460 -0.032 0.000 0.366 157 C C -1.233 173.888 174.990 0.219 0.000 1.073 157 C CA -0.359 58.838 59.018 0.298 0.000 1.260 157 C CB 0.361 28.355 27.740 0.423 0.000 1.755 157 C HN 0.824 nan 8.230 nan 0.000 0.475 158 I N 6.277 126.978 120.570 0.218 0.000 2.498 158 I HA 0.504 4.654 4.170 -0.032 0.000 0.290 158 I C -0.697 175.523 176.117 0.171 0.000 1.032 158 I CA -0.593 60.804 61.300 0.163 0.000 1.073 158 I CB 1.729 39.771 38.000 0.070 0.000 1.251 158 I HN 0.525 nan 8.210 nan 0.000 0.426 159 L N 4.570 125.895 121.223 0.169 0.000 2.346 159 L HA 0.936 5.257 4.340 -0.032 0.000 0.274 159 L C 0.184 176.788 176.870 -0.445 0.000 1.007 159 L CA -0.356 54.523 54.840 0.064 0.000 0.818 159 L CB 2.257 44.497 42.059 0.301 0.000 1.284 159 L HN 0.855 nan 8.230 nan 0.000 0.424 160 G N -0.192 108.288 108.800 -0.533 0.000 2.451 160 G HA2 0.322 4.262 3.960 -0.032 0.000 0.292 160 G HA3 0.322 4.262 3.960 -0.032 0.000 0.292 160 G C -0.637 174.143 174.900 -0.199 0.000 1.427 160 G CA -0.266 44.298 45.100 -0.894 0.000 0.792 160 G HN 0.717 nan 8.290 nan 0.000 0.498 161 C N -0.825 118.471 119.300 -0.006 0.000 2.563 161 C HA 0.816 5.257 4.460 -0.032 0.000 0.307 161 C C 0.765 175.847 174.990 0.154 0.000 1.371 161 C CA -0.313 58.870 59.018 0.276 0.000 1.772 161 C CB -1.498 26.477 27.740 0.392 0.000 2.283 161 C HN 1.711 nan 8.230 nan 0.000 0.570 162 A N 1.269 123.945 122.820 -0.239 0.000 2.540 162 A HA 0.806 5.107 4.320 -0.032 0.000 0.297 162 A C -2.944 173.975 177.584 -1.108 0.000 1.056 162 A CA -0.879 50.743 52.037 -0.693 0.000 0.700 162 A CB 0.919 19.776 19.000 -0.239 0.000 1.280 162 A HN 0.160 nan 8.150 nan 0.000 0.398 163 P HA 0.247 nan 4.420 nan 0.000 0.267 163 P C 0.207 177.200 177.300 -0.512 0.000 1.195 163 P CA 0.561 63.016 63.100 -1.076 0.000 0.773 163 P CB 0.615 31.822 31.700 -0.823 0.000 0.837 164 A N 2.589 125.212 122.820 -0.327 0.000 2.286 164 A HA 0.538 4.839 4.320 -0.032 0.000 0.286 164 A C 0.226 177.673 177.584 -0.229 0.000 1.097 164 A CA -0.609 51.281 52.037 -0.245 0.000 0.821 164 A CB -0.113 18.765 19.000 -0.203 0.000 1.076 164 A HN 0.460 nan 8.150 nan 0.000 0.490 165 I N 0.376 120.818 120.570 -0.213 0.000 2.437 165 I HA 0.578 4.728 4.170 -0.032 0.000 0.298 165 I C 0.818 176.798 176.117 -0.228 0.000 0.984 165 I CA 0.187 61.373 61.300 -0.189 0.000 1.214 165 I CB 2.035 39.950 38.000 -0.141 0.000 1.365 165 I HN 0.690 nan 8.210 nan 0.000 0.469 166 G N 3.520 112.202 108.800 -0.197 0.000 2.569 166 G HA2 0.749 4.690 3.960 -0.032 0.000 0.300 166 G HA3 0.749 4.690 3.960 -0.032 0.000 0.300 166 G C -1.456 173.391 174.900 -0.089 0.000 1.269 166 G CA -0.489 44.499 45.100 -0.186 0.000 0.959 166 G HN 0.653 nan 8.290 nan 0.000 0.478 167 E N -0.654 119.523 120.200 -0.038 0.000 2.359 167 E HA 0.740 5.071 4.350 -0.032 0.000 0.266 167 E C -1.210 175.420 176.600 0.049 0.000 0.920 167 E CA -1.009 55.363 56.400 -0.047 0.000 0.788 167 E CB 2.527 32.151 29.700 -0.126 0.000 1.279 167 E HN 0.771 nan 8.360 nan 0.000 0.438 168 H N -0.917 117.986 119.070 -0.279 0.000 2.969 168 H HA 0.193 4.729 4.556 -0.033 0.000 0.304 168 H C -2.079 172.989 175.328 -0.435 0.000 1.400 168 H CA -1.150 54.748 56.048 -0.251 0.000 1.182 168 H CB -0.134 29.581 29.762 -0.078 0.000 1.865 168 H HN 0.658 nan 8.280 nan 0.000 0.512 169 W N 1.304 122.529 121.300 -0.125 0.000 2.365 169 W HA 0.716 5.355 4.660 -0.034 0.000 0.316 169 W C 0.029 176.439 176.519 -0.181 0.000 1.164 169 W CA 0.102 57.333 57.345 -0.191 0.000 1.204 169 W CB 1.751 31.151 29.460 -0.099 0.000 1.213 169 W HN 0.860 nan 8.180 nan 0.000 0.539 170 A N 2.590 125.414 122.820 0.007 0.000 2.569 170 A HA 0.581 4.881 4.320 -0.032 0.000 0.290 170 A C -1.051 176.570 177.584 0.060 0.000 1.136 170 A CA -1.190 50.864 52.037 0.029 0.000 0.710 170 A CB 1.392 20.376 19.000 -0.027 0.000 1.303 170 A HN 0.559 nan 8.150 nan 0.000 0.413 171 K N 0.861 121.290 120.400 0.049 0.000 2.447 171 K HA 0.312 4.612 4.320 -0.032 0.000 0.281 171 K C 0.615 177.234 176.600 0.032 0.000 1.031 171 K CA 0.502 56.813 56.287 0.039 0.000 1.019 171 K CB 0.161 32.680 32.500 0.031 0.000 0.918 171 K HN 0.873 nan 8.250 nan 0.000 0.476 172 G N 2.594 111.415 108.800 0.035 0.000 2.606 172 G HA2 0.041 3.981 3.960 -0.032 0.000 0.252 172 G HA3 0.041 3.981 3.960 -0.032 0.000 0.252 172 G C -0.600 174.311 174.900 0.017 0.000 1.206 172 G CA -0.609 44.508 45.100 0.028 0.000 0.861 172 G HN 0.660 nan 8.290 nan 0.000 0.561 173 T N 1.142 115.704 114.554 0.012 0.000 2.784 173 T HA 0.375 4.705 4.350 -0.032 0.000 0.291 173 T C 0.863 175.568 174.700 0.008 0.000 0.942 173 T CA 0.316 62.421 62.100 0.008 0.000 1.161 173 T CB 0.735 69.606 68.868 0.005 0.000 0.885 173 T HN 0.820 nan 8.240 nan 0.000 0.534 174 A N 4.568 127.393 122.820 0.007 0.000 2.505 174 A HA 0.377 4.678 4.320 -0.032 0.000 0.271 174 A C 1.027 178.614 177.584 0.004 0.000 1.112 174 A CA -0.640 51.400 52.037 0.005 0.000 0.781 174 A CB -0.307 18.696 19.000 0.005 0.000 1.059 174 A HN 0.917 nan 8.150 nan 0.000 0.508 175 S N 2.541 118.243 115.700 0.004 0.000 2.531 175 S HA 0.161 4.612 4.470 -0.032 0.000 0.279 175 S C 1.015 175.616 174.600 0.002 0.000 1.305 175 S CA 0.021 58.222 58.200 0.003 0.000 1.058 175 S CB 0.940 64.142 63.200 0.003 0.000 0.899 175 S HN 0.816 nan 8.310 nan 0.000 0.493 176 K N 2.136 122.537 120.400 0.001 0.000 2.211 176 K HA -0.124 4.177 4.320 -0.032 0.000 0.203 176 K C 1.922 178.523 176.600 0.000 0.000 1.050 176 K CA 1.484 57.771 56.287 0.001 0.000 0.945 176 K CB -0.537 31.963 32.500 0.000 0.000 0.732 176 K HN 0.697 nan 8.250 nan 0.000 0.451 177 S N 0.439 116.140 115.700 0.001 0.000 2.355 177 S HA -0.066 4.384 4.470 -0.032 0.000 0.222 177 S C 1.295 175.896 174.600 0.000 0.000 1.031 177 S CA 0.250 58.450 58.200 0.000 0.000 0.993 177 S CB -0.128 63.072 63.200 0.001 0.000 0.859 177 S HN 0.192 nan 8.310 nan 0.000 0.453 178 R N 2.682 123.182 120.500 0.000 0.000 2.415 178 R HA 0.441 4.762 4.340 -0.032 0.000 0.292 178 R C -2.950 173.350 176.300 0.000 0.000 1.295 178 R CA -2.298 53.802 56.100 0.000 0.000 1.137 178 R CB 1.014 31.314 30.300 0.000 0.000 1.135 178 R HN 0.367 nan 8.270 nan 0.000 0.560 179 P HA -0.008 nan 4.420 nan 0.000 0.270 179 P C -0.478 176.821 177.300 -0.001 0.000 1.227 179 P CA -0.534 62.566 63.100 -0.000 0.000 0.788 179 P CB 0.992 32.692 31.700 -0.001 0.000 0.926 180 L N 1.681 122.903 121.223 -0.000 0.000 2.297 180 L HA 0.178 4.498 4.340 -0.032 0.000 0.277 180 L C 0.366 177.235 176.870 -0.002 0.000 1.040 180 L CA -0.157 54.683 54.840 -0.001 0.000 0.867 180 L CB -0.098 41.961 42.059 -0.000 0.000 1.244 180 L HN 0.397 nan 8.230 nan 0.000 0.433 181 S N 2.315 118.013 115.700 -0.003 0.000 2.558 181 S HA 0.078 4.529 4.470 -0.032 0.000 0.293 181 S C 0.224 174.822 174.600 -0.005 0.000 1.292 181 S CA -0.500 57.697 58.200 -0.004 0.000 1.063 181 S CB 0.342 63.540 63.200 -0.004 0.000 0.831 181 S HN 0.594 nan 8.310 nan 0.000 0.499 182 Q N 1.836 121.633 119.800 -0.005 0.000 2.283 182 Q HA 0.386 4.707 4.340 -0.032 0.000 0.301 182 Q C 1.380 177.375 176.000 -0.007 0.000 1.063 182 Q CA 1.785 57.585 55.803 -0.006 0.000 0.952 182 Q CB -0.164 28.571 28.738 -0.006 0.000 1.166 182 Q HN 1.312 nan 8.270 nan 0.000 0.381 183 G N 3.256 112.051 108.800 -0.008 0.000 2.349 183 G HA2 -0.249 3.692 3.960 -0.032 0.000 0.213 183 G HA3 -0.249 3.692 3.960 -0.032 0.000 0.213 183 G C -0.126 174.767 174.900 -0.011 0.000 1.044 183 G CA -0.062 45.032 45.100 -0.011 0.000 0.633 183 G HN 0.655 nan 8.290 nan 0.000 0.506 184 D N 0.376 120.770 120.400 -0.010 0.000 2.368 184 D HA 0.428 5.049 4.640 -0.032 0.000 0.240 184 D C 0.901 177.195 176.300 -0.011 0.000 1.169 184 D CA 0.459 54.453 54.000 -0.010 0.000 0.906 184 D CB 0.966 41.761 40.800 -0.008 0.000 1.187 184 D HN 0.545 nan 8.370 nan 0.000 0.435 185 C N 4.009 123.301 119.300 -0.014 0.000 2.576 185 C HA 0.388 4.828 4.460 -0.032 0.000 0.401 185 C C -1.850 173.131 174.990 -0.014 0.000 1.314 185 C CA -1.360 57.648 59.018 -0.016 0.000 1.855 185 C CB -0.625 27.102 27.740 -0.023 0.000 2.537 185 C HN 0.459 nan 8.230 nan 0.000 0.578 186 P HA 0.374 nan 4.420 nan 0.000 0.274 186 P C -2.782 174.514 177.300 -0.006 0.000 1.246 186 P CA -0.953 62.145 63.100 -0.004 0.000 0.795 186 P CB 0.239 31.941 31.700 0.003 0.000 1.006 187 P HA 0.252 nan 4.420 nan 0.000 0.288 187 P C -0.722 176.597 177.300 0.032 0.000 1.267 187 P CA -0.320 62.785 63.100 0.008 0.000 0.815 187 P CB 0.834 32.542 31.700 0.014 0.000 0.989 188 L N 2.316 123.560 121.223 0.035 0.000 2.312 188 L HA 0.440 4.760 4.340 -0.032 0.000 0.281 188 L C 0.762 177.797 176.870 0.276 0.000 1.070 188 L CA 0.008 54.925 54.840 0.128 0.000 0.805 188 L CB 0.412 42.457 42.059 -0.023 0.000 1.174 188 L HN 0.581 nan 8.230 nan 0.000 0.434 189 E N 2.581 122.966 120.200 0.308 0.000 2.224 189 E HA 0.319 4.650 4.350 -0.032 0.000 0.265 189 E C -1.360 175.220 176.600 -0.035 0.000 0.878 189 E CA -0.924 55.589 56.400 0.188 0.000 0.759 189 E CB 2.296 32.022 29.700 0.043 0.000 1.164 189 E HN 0.395 nan 8.360 nan 0.000 0.414 190 L N 4.303 125.318 121.223 -0.346 0.000 2.410 190 L HA 0.289 4.609 4.340 -0.032 0.000 0.273 190 L C -0.767 175.784 176.870 -0.531 0.000 1.152 190 L CA 0.633 54.899 54.840 -0.956 0.000 0.855 190 L CB 0.363 41.838 42.059 -0.974 0.000 1.129 190 L HN 0.460 nan 8.230 nan 0.000 0.463 191 K N 4.055 124.096 120.400 -0.599 0.000 2.376 191 K HA 0.410 4.710 4.320 -0.032 0.000 0.257 191 K C -0.921 175.537 176.600 -0.235 0.000 0.939 191 K CA -0.855 55.205 56.287 -0.378 0.000 0.809 191 K CB 1.222 33.484 32.500 -0.397 0.000 1.121 191 K HN 0.591 nan 8.250 nan 0.000 0.425 192 N N 1.142 119.760 118.700 -0.137 0.000 2.515 192 N HA 0.304 5.025 4.740 -0.032 0.000 0.279 192 N C -0.402 175.088 175.510 -0.035 0.000 1.164 192 N CA 0.147 53.147 53.050 -0.083 0.000 0.982 192 N CB 1.840 40.278 38.487 -0.082 0.000 1.170 192 N HN 0.585 nan 8.380 nan 0.000 0.474 193 T N -1.073 113.459 114.554 -0.037 0.000 2.775 193 T HA 0.269 4.600 4.350 -0.032 0.000 0.320 193 T C -1.280 173.373 174.700 -0.079 0.000 1.597 193 T CA -0.608 61.471 62.100 -0.035 0.000 1.022 193 T CB 0.485 69.351 68.868 -0.003 0.000 1.485 193 T HN 0.019 nan 8.240 nan 0.000 0.494 194 V N 3.411 123.281 119.914 -0.073 0.000 2.775 194 V HA 0.400 4.501 4.120 -0.032 0.000 0.299 194 V C 0.369 176.386 176.094 -0.128 0.000 1.062 194 V CA -0.488 61.756 62.300 -0.093 0.000 1.063 194 V CB 1.099 32.897 31.823 -0.042 0.000 0.994 194 V HN 0.704 nan 8.190 nan 0.000 0.483 195 L N 5.250 126.372 121.223 -0.168 0.000 2.268 195 L HA 0.353 4.674 4.340 -0.032 0.000 0.289 195 L C 0.437 177.264 176.870 -0.072 0.000 1.064 195 L CA -0.031 54.657 54.840 -0.253 0.000 0.824 195 L CB 0.206 41.999 42.059 -0.444 0.000 1.202 195 L HN 0.718 nan 8.230 nan 0.000 0.433 196 E N 1.407 121.566 120.200 -0.068 0.000 2.283 196 E HA 0.167 4.497 4.350 -0.032 0.000 0.267 196 E C -0.807 175.819 176.600 0.043 0.000 1.045 196 E CA -0.901 55.494 56.400 -0.008 0.000 0.884 196 E CB 1.190 30.800 29.700 -0.150 0.000 1.106 196 E HN 0.377 nan 8.360 nan 0.000 0.408 197 D N -0.459 120.002 120.400 0.103 0.000 2.458 197 D HA 0.208 4.829 4.640 -0.032 0.000 0.243 197 D C 0.843 177.176 176.300 0.055 0.000 1.146 197 D CA 1.738 55.793 54.000 0.092 0.000 0.877 197 D CB 0.398 41.265 40.800 0.111 0.000 1.176 197 D HN 0.570 nan 8.370 nan 0.000 0.461 198 G N 3.360 112.216 108.800 0.093 0.000 2.284 198 G HA2 -0.227 3.714 3.960 -0.032 0.000 0.216 198 G HA3 -0.227 3.714 3.960 -0.032 0.000 0.216 198 G C 0.104 175.079 174.900 0.124 0.000 1.009 198 G CA -0.003 45.150 45.100 0.088 0.000 0.625 198 G HN 0.632 nan 8.290 nan 0.000 0.501 199 D N 1.840 122.320 120.400 0.134 0.000 2.400 199 D HA 0.388 5.009 4.640 -0.032 0.000 0.238 199 D C 1.183 177.666 176.300 0.305 0.000 1.157 199 D CA 0.376 54.469 54.000 0.156 0.000 0.889 199 D CB 0.408 41.238 40.800 0.050 0.000 1.199 199 D HN 0.119 nan 8.370 nan 0.000 0.436 200 M N 1.123 120.876 119.600 0.255 0.000 2.288 200 M HA 0.216 4.677 4.480 -0.032 0.000 0.334 200 M C 0.296 176.791 176.300 0.325 0.000 1.150 200 M CA -0.861 54.589 55.300 0.250 0.000 1.118 200 M CB 1.145 33.852 32.600 0.179 0.000 1.501 200 M HN 0.166 nan 8.290 nan 0.000 0.462 201 V N -0.903 119.118 119.914 0.178 0.000 3.234 201 V HA 0.492 4.593 4.120 -0.032 0.000 0.317 201 V C -0.236 175.961 176.094 0.172 0.000 1.081 201 V CA -1.061 61.321 62.300 0.137 0.000 1.037 201 V CB 1.180 32.924 31.823 -0.132 0.000 1.148 201 V HN 0.848 nan 8.190 nan 0.000 0.453 202 D N 1.042 121.575 120.400 0.221 0.000 2.417 202 D HA 0.227 4.847 4.640 -0.032 0.000 0.250 202 D C 1.125 177.466 176.300 0.067 0.000 1.166 202 D CA 0.735 54.834 54.000 0.166 0.000 0.881 202 D CB 1.278 42.150 40.800 0.121 0.000 1.164 202 D HN 0.958 nan 8.370 nan 0.000 0.467 203 T N 0.615 115.148 114.554 -0.035 0.000 3.054 203 T HA 0.382 4.713 4.350 -0.032 0.000 0.255 203 T C 1.363 176.050 174.700 -0.022 0.000 1.035 203 T CA 0.128 62.078 62.100 -0.250 0.000 0.941 203 T CB 0.335 68.577 68.868 -1.043 0.000 1.026 203 T HN 0.689 nan 8.240 nan 0.000 0.533 204 G N 0.557 109.388 108.800 0.052 0.000 2.205 204 G HA2 -0.192 3.748 3.960 -0.032 0.000 0.180 204 G HA3 -0.192 3.748 3.960 -0.032 0.000 0.180 204 G C 0.134 174.992 174.900 -0.070 0.000 1.004 204 G CA -0.210 44.883 45.100 -0.012 0.000 0.670 204 G HN 0.512 nan 8.290 nan 0.000 0.496 205 Y N 1.331 121.702 120.300 0.119 0.000 2.607 205 Y HA 0.468 5.000 4.550 -0.030 0.000 0.266 205 Y C 1.553 177.633 175.900 0.301 0.000 1.178 205 Y CA 0.678 58.907 58.100 0.214 0.000 1.226 205 Y CB 0.844 39.428 38.460 0.207 0.000 1.144 205 Y HN 1.051 nan 8.280 nan 0.000 0.528 206 G N 0.832 109.813 108.800 0.301 0.000 2.730 206 G HA2 0.055 3.995 3.960 -0.032 0.000 0.686 206 G HA3 0.055 3.995 3.960 -0.032 0.000 0.686 206 G C -0.603 174.467 174.900 0.282 0.000 1.343 206 G CA -0.632 44.609 45.100 0.235 0.000 0.826 206 G HN 0.564 nan 8.290 nan 0.000 0.582 207 A N 1.239 124.201 122.820 0.237 0.000 2.582 207 A HA 0.800 5.101 4.320 -0.032 0.000 0.336 207 A C 0.489 178.200 177.584 0.212 0.000 1.445 207 A CA 0.811 52.997 52.037 0.247 0.000 0.997 207 A CB -0.491 18.670 19.000 0.267 0.000 1.148 207 A HN 1.944 nan 8.150 nan 0.000 0.514 208 M N -0.242 119.341 119.600 -0.027 0.000 2.755 208 M HA 0.563 5.023 4.480 -0.032 0.000 0.273 208 M C -1.399 174.731 176.300 -0.284 0.000 1.278 208 M CA -0.866 54.367 55.300 -0.110 0.000 0.819 208 M CB 1.475 33.926 32.600 -0.249 0.000 1.694 208 M HN 0.185 nan 8.290 nan 0.000 0.460 209 D N 0.848 121.204 120.400 -0.073 0.000 2.522 209 D HA 0.327 4.948 4.640 -0.032 0.000 0.218 209 D C 0.020 176.275 176.300 -0.075 0.000 1.149 209 D CA -0.233 53.761 54.000 -0.010 0.000 0.981 209 D CB -0.268 40.611 40.800 0.131 0.000 1.041 209 D HN 0.547 nan 8.370 nan 0.000 0.518 210 F N 1.037 121.043 119.950 0.093 0.000 2.307 210 F HA -0.199 4.309 4.527 -0.033 0.000 0.301 210 F C 2.678 178.506 175.800 0.047 0.000 1.076 210 F CA 1.021 59.058 58.000 0.061 0.000 1.383 210 F CB -0.363 38.660 39.000 0.039 0.000 1.055 210 F HN 0.348 nan 8.300 nan 0.000 0.526 211 S N -1.153 114.671 115.700 0.205 0.000 2.453 211 S HA -0.127 4.323 4.470 -0.032 0.000 0.231 211 S C 1.769 176.423 174.600 0.089 0.000 1.005 211 S CA 1.248 59.527 58.200 0.132 0.000 0.949 211 S CB -0.896 62.368 63.200 0.107 0.000 0.774 211 S HN 0.475 nan 8.310 nan 0.000 0.510 212 T N -2.422 112.179 114.554 0.077 0.000 2.975 212 T HA 0.398 4.729 4.350 -0.032 0.000 0.257 212 T C 1.139 175.863 174.700 0.041 0.000 1.003 212 T CA -0.233 61.899 62.100 0.054 0.000 0.932 212 T CB -0.027 68.871 68.868 0.051 0.000 1.087 212 T HN 0.211 nan 8.240 nan 0.000 0.512 213 L N 0.627 121.873 121.223 0.039 0.000 2.556 213 L HA 0.483 4.804 4.340 -0.032 0.000 0.226 213 L C 0.462 177.355 176.870 0.037 0.000 1.089 213 L CA 0.692 55.545 54.840 0.022 0.000 0.864 213 L CB 0.098 42.149 42.059 -0.014 0.000 1.067 213 L HN 0.333 nan 8.230 nan 0.000 0.477 214 Q N -0.595 119.247 119.800 0.070 0.000 2.363 214 Q HA 0.187 4.508 4.340 -0.032 0.000 0.265 214 Q C -0.302 175.727 176.000 0.048 0.000 1.032 214 Q CA -0.286 55.558 55.803 0.067 0.000 0.746 214 Q CB 1.506 30.317 28.738 0.122 0.000 1.237 214 Q HN -0.005 nan 8.270 nan 0.000 0.475 215 D N 0.431 120.844 120.400 0.021 0.000 2.277 215 D HA -0.091 4.530 4.640 -0.032 0.000 0.208 215 D C 1.250 177.549 176.300 -0.002 0.000 0.962 215 D CA 1.064 55.071 54.000 0.010 0.000 0.865 215 D CB 0.414 41.213 40.800 -0.000 0.000 0.939 215 D HN 0.443 nan 8.370 nan 0.000 0.510 216 T N 0.441 114.985 114.554 -0.017 0.000 2.746 216 T HA -0.129 4.202 4.350 -0.032 0.000 0.267 216 T C 0.888 175.568 174.700 -0.033 0.000 1.039 216 T CA 0.883 62.957 62.100 -0.045 0.000 1.142 216 T CB -0.114 68.705 68.868 -0.082 0.000 0.866 216 T HN 0.161 nan 8.240 nan 0.000 0.444 217 K N -0.990 119.404 120.400 -0.010 0.000 3.129 217 K HA -0.152 4.148 4.320 -0.032 0.000 0.273 217 K C -0.248 176.342 176.600 -0.017 0.000 1.123 217 K CA 0.418 56.723 56.287 0.030 0.000 0.800 217 K CB -2.215 30.324 32.500 0.065 0.000 1.238 217 K HN 0.446 nan 8.250 nan 0.000 0.492 218 C N -0.373 118.823 119.300 -0.173 0.000 3.725 218 C HA 0.127 4.567 4.460 -0.032 0.000 0.294 218 C C 1.270 175.965 174.990 -0.492 0.000 2.443 218 C CA -0.705 58.045 59.018 -0.447 0.000 1.613 218 C CB 0.181 27.699 27.740 -0.371 0.000 3.378 218 C HN 0.341 nan 8.230 nan 0.000 0.406 219 E N 1.312 121.306 120.200 -0.344 0.000 2.400 219 E HA 0.136 4.466 4.350 -0.032 0.000 0.195 219 E C 0.727 177.072 176.600 -0.426 0.000 1.012 219 E CA 0.853 57.024 56.400 -0.381 0.000 0.875 219 E CB 0.644 30.266 29.700 -0.129 0.000 0.859 219 E HN 0.633 nan 8.360 nan 0.000 0.498 220 V N -2.496 117.199 119.914 -0.364 0.000 3.159 220 V HA 0.552 4.653 4.120 -0.032 0.000 0.308 220 V C -2.914 173.096 176.094 -0.141 0.000 1.190 220 V CA -3.032 58.996 62.300 -0.453 0.000 1.037 220 V CB 1.730 32.999 31.823 -0.923 0.000 1.060 220 V HN -0.282 nan 8.190 nan 0.000 0.437 221 P HA 0.048 nan 4.420 nan 0.000 0.271 221 P C 0.708 178.024 177.300 0.027 0.000 1.212 221 P CA 0.055 63.173 63.100 0.030 0.000 0.788 221 P CB 0.349 32.072 31.700 0.039 0.000 0.865 222 L N 2.164 123.357 121.223 -0.050 0.000 2.079 222 L HA -0.206 4.115 4.340 -0.032 0.000 0.210 222 L C 1.611 178.509 176.870 0.047 0.000 1.081 222 L CA 2.219 57.011 54.840 -0.081 0.000 0.752 222 L CB -1.437 40.489 42.059 -0.222 0.000 0.896 222 L HN 0.464 nan 8.230 nan 0.000 0.433 223 D N -1.172 119.278 120.400 0.084 0.000 2.312 223 D HA -0.163 4.458 4.640 -0.032 0.000 0.211 223 D C 1.593 177.963 176.300 0.116 0.000 0.964 223 D CA 1.338 55.452 54.000 0.189 0.000 0.877 223 D CB -0.339 40.651 40.800 0.316 0.000 0.924 223 D HN 0.583 nan 8.370 nan 0.000 0.515 224 I N -3.596 116.979 120.570 0.008 0.000 4.240 224 I HA 0.311 4.462 4.170 -0.032 0.000 0.331 224 I C 1.617 177.652 176.117 -0.137 0.000 1.381 224 I CA -0.747 60.506 61.300 -0.078 0.000 1.136 224 I CB -0.050 37.789 38.000 -0.268 0.000 1.137 224 I HN 0.038 nan 8.210 nan 0.000 0.411 225 C N 1.784 121.043 119.300 -0.068 0.000 2.367 225 C HA -0.173 4.268 4.460 -0.032 0.000 0.276 225 C C 2.268 177.300 174.990 0.071 0.000 1.195 225 C CA 1.661 60.667 59.018 -0.019 0.000 1.756 225 C CB -0.616 27.163 27.740 0.066 0.000 2.046 225 C HN 0.651 nan 8.230 nan 0.000 0.453 226 Q N 0.551 120.409 119.800 0.096 0.000 2.175 226 Q HA 0.312 4.633 4.340 -0.032 0.000 0.225 226 Q C 0.364 176.441 176.000 0.130 0.000 0.837 226 Q CA 0.059 55.932 55.803 0.116 0.000 1.032 226 Q CB 0.866 29.654 28.738 0.085 0.000 1.137 226 Q HN 0.671 nan 8.270 nan 0.000 0.483 227 S N -0.085 115.710 115.700 0.159 0.000 2.748 227 S HA 0.664 5.115 4.470 -0.032 0.000 0.299 227 S C 0.023 174.748 174.600 0.209 0.000 1.119 227 S CA -0.541 57.752 58.200 0.154 0.000 0.997 227 S CB 1.097 64.381 63.200 0.140 0.000 1.223 227 S HN 0.111 nan 8.310 nan 0.000 0.541 228 I N 0.649 121.301 120.570 0.136 0.000 2.466 228 I HA 0.331 4.482 4.170 -0.032 0.000 0.289 228 I C -1.105 175.073 176.117 0.101 0.000 1.026 228 I CA -0.161 61.182 61.300 0.072 0.000 1.078 228 I CB 1.373 39.289 38.000 -0.140 0.000 1.249 228 I HN 0.523 nan 8.210 nan 0.000 0.429 229 C N 5.840 125.255 119.300 0.191 0.000 2.285 229 C HA 0.507 4.948 4.460 -0.032 0.000 0.335 229 C C 0.307 175.413 174.990 0.194 0.000 1.267 229 C CA -0.929 58.235 59.018 0.244 0.000 1.762 229 C CB -0.429 27.536 27.740 0.375 0.000 2.365 229 C HN 0.660 nan 8.230 nan 0.000 0.527 230 K N 1.904 122.436 120.400 0.220 0.000 2.208 230 K HA 0.574 4.875 4.320 -0.032 0.000 0.247 230 K C -1.295 175.530 176.600 0.376 0.000 0.953 230 K CA -0.597 55.803 56.287 0.188 0.000 0.837 230 K CB 1.932 34.420 32.500 -0.021 0.000 1.131 230 K HN 0.615 nan 8.250 nan 0.000 0.431 231 Y N 1.617 122.000 120.300 0.139 0.000 2.391 231 Y HA 0.314 4.844 4.550 -0.033 0.000 0.341 231 Y C -2.672 173.236 175.900 0.014 0.000 0.965 231 Y CA -2.634 55.566 58.100 0.166 0.000 1.067 231 Y CB 1.639 40.197 38.460 0.162 0.000 1.199 231 Y HN 0.410 nan 8.280 nan 0.000 0.450 232 P HA -0.058 nan 4.420 nan 0.000 0.263 232 P C -0.660 176.206 177.300 -0.723 0.000 1.175 232 P CA 0.538 63.181 63.100 -0.762 0.000 0.761 232 P CB 0.514 31.468 31.700 -1.244 0.000 0.794 233 D N 2.589 122.723 120.400 -0.444 0.000 2.639 233 D HA 0.053 4.674 4.640 -0.032 0.000 0.233 233 D C 0.583 176.778 176.300 -0.176 0.000 1.161 233 D CA -0.257 53.613 54.000 -0.217 0.000 1.003 233 D CB -0.382 40.340 40.800 -0.129 0.000 1.034 233 D HN 0.297 nan 8.370 nan 0.000 0.514 234 Y N 0.693 120.937 120.300 -0.093 0.000 2.193 234 Y HA -0.225 4.307 4.550 -0.031 0.000 0.285 234 Y C 2.297 178.182 175.900 -0.026 0.000 1.166 234 Y CA 0.788 58.851 58.100 -0.063 0.000 1.181 234 Y CB -0.118 38.307 38.460 -0.058 0.000 0.976 234 Y HN 0.294 nan 8.280 nan 0.000 0.520 235 L N -0.228 121.088 121.223 0.156 0.000 1.994 235 L HA -0.295 4.026 4.340 -0.032 0.000 0.208 235 L C 2.690 179.591 176.870 0.051 0.000 1.071 235 L CA 2.055 56.951 54.840 0.094 0.000 0.745 235 L CB -0.654 41.456 42.059 0.084 0.000 0.892 235 L HN 0.276 nan 8.230 nan 0.000 0.431 236 Q N 0.002 119.815 119.800 0.023 0.000 2.119 236 Q HA -0.212 4.108 4.340 -0.032 0.000 0.201 236 Q C 2.233 178.234 176.000 0.001 0.000 0.972 236 Q CA 1.618 57.422 55.803 0.002 0.000 0.847 236 Q CB -0.088 28.635 28.738 -0.024 0.000 0.903 236 Q HN 0.432 nan 8.270 nan 0.000 0.433 237 M N -0.219 119.376 119.600 -0.008 0.000 2.296 237 M HA -0.081 4.380 4.480 -0.032 0.000 0.265 237 M C 1.952 178.270 176.300 0.030 0.000 1.064 237 M CA 1.092 56.388 55.300 -0.006 0.000 1.109 237 M CB 0.188 32.764 32.600 -0.040 0.000 1.396 237 M HN 0.176 nan 8.290 nan 0.000 0.430 238 S N 0.354 116.080 115.700 0.044 0.000 2.425 238 S HA 0.091 4.542 4.470 -0.032 0.000 0.225 238 S C 1.972 176.591 174.600 0.031 0.000 1.024 238 S CA 0.916 59.143 58.200 0.044 0.000 0.951 238 S CB -0.047 63.182 63.200 0.049 0.000 0.796 238 S HN 0.534 nan 8.310 nan 0.000 0.498 239 A N 1.220 124.058 122.820 0.029 0.000 2.119 239 A HA 0.080 4.380 4.320 -0.032 0.000 0.216 239 A C 0.735 178.334 177.584 0.025 0.000 1.152 239 A CA 0.137 52.188 52.037 0.023 0.000 0.708 239 A CB -0.427 18.585 19.000 0.020 0.000 0.805 239 A HN 0.417 nan 8.150 nan 0.000 0.460 240 D N 0.656 121.077 120.400 0.034 0.000 2.583 240 D HA 0.030 4.651 4.640 -0.032 0.000 0.232 240 D C -0.583 175.750 176.300 0.055 0.000 1.128 240 D CA -0.673 53.356 54.000 0.048 0.000 0.859 240 D CB 0.908 41.748 40.800 0.068 0.000 1.169 240 D HN 0.156 nan 8.370 nan 0.000 0.481 241 P HA -0.229 nan 4.420 nan 0.000 0.211 241 P C 0.996 178.277 177.300 -0.031 0.000 1.179 241 P CA 1.566 64.620 63.100 -0.076 0.000 0.910 241 P CB -0.100 31.445 31.700 -0.258 0.000 0.785 242 Y N -0.181 120.224 120.300 0.176 0.000 2.220 242 Y HA 0.156 4.687 4.550 -0.032 0.000 0.291 242 Y C 1.904 177.968 175.900 0.273 0.000 1.129 242 Y CA 1.213 59.453 58.100 0.232 0.000 1.161 242 Y CB -0.877 37.685 38.460 0.170 0.000 0.997 242 Y HN 0.118 nan 8.280 nan 0.000 0.522 243 G N 0.588 109.591 108.800 0.339 0.000 2.291 243 G HA2 -0.227 3.714 3.960 -0.032 0.000 0.271 243 G HA3 -0.227 3.714 3.960 -0.032 0.000 0.271 243 G C 0.063 175.140 174.900 0.296 0.000 1.099 243 G CA 0.388 45.645 45.100 0.261 0.000 0.919 243 G HN 0.374 nan 8.290 nan 0.000 0.496 244 D N -0.045 120.516 120.400 0.269 0.000 2.346 244 D HA 0.055 4.675 4.640 -0.032 0.000 0.206 244 D C 2.385 178.702 176.300 0.029 0.000 1.001 244 D CA 0.933 55.085 54.000 0.252 0.000 0.871 244 D CB 0.069 41.041 40.800 0.286 0.000 0.943 244 D HN 0.403 nan 8.370 nan 0.000 0.518 245 S N 0.645 116.344 115.700 -0.001 0.000 2.383 245 S HA -0.111 4.340 4.470 -0.032 0.000 0.229 245 S C 1.175 175.668 174.600 -0.178 0.000 1.030 245 S CA 0.887 59.021 58.200 -0.111 0.000 1.002 245 S CB -0.151 63.005 63.200 -0.072 0.000 0.829 245 S HN 0.442 nan 8.310 nan 0.000 0.467 246 M N -0.604 118.914 119.600 -0.136 0.000 2.310 246 M HA 0.442 4.902 4.480 -0.032 0.000 0.242 246 M C -1.247 175.052 176.300 -0.003 0.000 1.000 246 M CA -0.696 54.507 55.300 -0.161 0.000 0.970 246 M CB 0.803 33.373 32.600 -0.050 0.000 2.191 246 M HN 0.005 nan 8.290 nan 0.000 0.470 247 F N 1.169 121.222 119.950 0.171 0.000 2.735 247 F HA 0.752 5.260 4.527 -0.033 0.000 0.304 247 F C -1.049 174.918 175.800 0.278 0.000 1.119 247 F CA -1.386 56.721 58.000 0.178 0.000 1.280 247 F CB -0.015 39.079 39.000 0.157 0.000 0.994 247 F HN 0.509 nan 8.300 nan 0.000 0.520 248 F N 1.257 121.363 119.950 0.260 0.000 2.652 248 F HA 0.517 5.025 4.527 -0.031 0.000 0.320 248 F C -1.862 173.997 175.800 0.098 0.000 1.115 248 F CA -1.599 56.519 58.000 0.197 0.000 1.053 248 F CB 0.958 40.115 39.000 0.261 0.000 1.297 248 F HN 0.125 nan 8.300 nan 0.000 0.471 249 C N 7.666 126.666 119.300 -0.500 0.000 2.752 249 C HA 0.874 5.314 4.460 -0.032 0.000 0.360 249 C C -2.263 172.442 174.990 -0.475 0.000 1.081 249 C CA -0.562 58.265 59.018 -0.318 0.000 1.272 249 C CB 0.463 28.168 27.740 -0.058 0.000 1.754 249 C HN 0.775 nan 8.230 nan 0.000 0.483 250 L N 6.451 127.465 121.223 -0.348 0.000 2.439 250 L HA 0.769 5.090 4.340 -0.032 0.000 0.270 250 L C -0.092 176.689 176.870 -0.148 0.000 0.972 250 L CA -0.088 54.556 54.840 -0.326 0.000 0.836 250 L CB 1.766 43.557 42.059 -0.446 0.000 1.255 250 L HN 0.877 nan 8.230 nan 0.000 0.404 251 R N 2.288 122.707 120.500 -0.135 0.000 2.771 251 R HA 0.957 5.277 4.340 -0.032 0.000 0.274 251 R C -0.975 175.289 176.300 -0.060 0.000 0.987 251 R CA -1.102 54.968 56.100 -0.050 0.000 0.908 251 R CB 2.309 32.586 30.300 -0.038 0.000 1.213 251 R HN 0.491 nan 8.270 nan 0.000 0.468 252 R N 1.484 121.978 120.500 -0.010 0.000 2.745 252 R HA 0.145 4.466 4.340 -0.032 0.000 0.290 252 R C -1.573 174.752 176.300 0.042 0.000 1.260 252 R CA -0.313 55.783 56.100 -0.007 0.000 1.045 252 R CB 1.329 31.604 30.300 -0.043 0.000 1.257 252 R HN 0.988 nan 8.270 nan 0.000 0.400 253 E N 3.721 123.958 120.200 0.062 0.000 2.378 253 E HA 0.509 4.840 4.350 -0.032 0.000 0.265 253 E C -1.405 175.240 176.600 0.076 0.000 0.932 253 E CA -1.086 55.368 56.400 0.090 0.000 0.795 253 E CB 2.608 32.384 29.700 0.127 0.000 1.296 253 E HN 0.579 nan 8.360 nan 0.000 0.438 254 Q N 0.467 120.321 119.800 0.090 0.000 2.646 254 Q HA 0.480 4.801 4.340 -0.032 0.000 0.260 254 Q C -1.515 174.553 176.000 0.114 0.000 0.975 254 Q CA -1.084 54.773 55.803 0.090 0.000 0.936 254 Q CB 1.288 30.076 28.738 0.083 0.000 1.591 254 Q HN 0.613 nan 8.270 nan 0.000 0.412 255 L N -1.174 120.125 121.223 0.127 0.000 3.064 255 L HA 0.903 5.224 4.340 -0.032 0.000 0.282 255 L C -1.653 175.357 176.870 0.234 0.000 1.045 255 L CA -0.887 54.040 54.840 0.144 0.000 0.986 255 L CB 0.583 42.678 42.059 0.060 0.000 1.571 255 L HN 1.139 nan 8.230 nan 0.000 0.377 256 F N -1.264 118.693 119.950 0.011 0.000 2.741 256 F HA 0.894 5.418 4.527 -0.005 0.000 0.311 256 F C -0.976 174.825 175.800 0.002 0.000 1.149 256 F CA -0.637 57.365 58.000 0.003 0.000 0.930 256 F CB 1.030 40.029 39.000 -0.002 0.000 1.312 256 F HN 0.897 nan 8.300 nan 0.000 0.450 257 A N 2.730 125.609 122.820 0.099 0.000 2.350 257 A HA 0.562 4.862 4.320 -0.032 0.000 0.293 257 A C 0.868 178.417 177.584 -0.058 0.000 1.231 257 A CA -0.304 51.743 52.037 0.016 0.000 0.883 257 A CB 0.603 19.752 19.000 0.249 0.000 1.133 257 A HN 0.939 nan 8.150 nan 0.000 0.533 258 R N 1.850 122.139 120.500 -0.351 0.000 2.052 258 R HA 0.086 4.406 4.340 -0.032 0.000 0.224 258 R C -0.184 175.768 176.300 -0.581 0.000 1.149 258 R CA 1.531 57.409 56.100 -0.370 0.000 0.962 258 R CB -0.143 29.975 30.300 -0.304 0.000 0.856 258 R HN 0.831 nan 8.270 nan 0.000 0.433 259 H N -1.735 117.025 119.070 -0.517 0.000 2.690 259 H HA 0.374 4.912 4.556 -0.030 0.000 0.368 259 H C -1.255 173.683 175.328 -0.651 0.000 1.150 259 H CA -0.604 54.968 56.048 -0.793 0.000 1.174 259 H CB 1.498 30.636 29.762 -1.041 0.000 1.684 259 H HN 0.017 nan 8.280 nan 0.000 0.538 260 F N 2.462 122.087 119.950 -0.541 0.000 2.404 260 F HA 0.281 4.787 4.527 -0.036 0.000 0.354 260 F C -0.470 175.206 175.800 -0.207 0.000 1.122 260 F CA -0.776 57.028 58.000 -0.327 0.000 1.080 260 F CB 1.132 40.037 39.000 -0.158 0.000 1.131 260 F HN 0.220 nan 8.300 nan 0.000 0.471 261 W N 1.580 123.099 121.300 0.365 0.000 2.967 261 W HA 0.348 4.992 4.660 -0.027 0.000 0.342 261 W C -0.633 176.053 176.519 0.278 0.000 1.162 261 W CA -1.154 56.366 57.345 0.293 0.000 1.085 261 W CB 1.257 30.879 29.460 0.271 0.000 1.460 261 W HN 0.411 nan 8.180 nan 0.000 0.584 262 N N 0.355 119.338 118.700 0.471 0.000 2.483 262 N HA 0.476 5.196 4.740 -0.032 0.000 0.285 262 N C -0.738 174.845 175.510 0.122 0.000 1.210 262 N CA -0.649 52.533 53.050 0.219 0.000 0.931 262 N CB 1.203 39.783 38.487 0.156 0.000 1.220 262 N HN -0.045 nan 8.380 nan 0.000 0.542 263 R N 0.882 121.382 120.500 0.000 0.000 2.494 263 R HA 0.436 4.757 4.340 -0.032 0.000 0.305 263 R C -0.962 175.304 176.300 -0.057 0.000 0.959 263 R CA -0.628 55.452 56.100 -0.034 0.000 0.864 263 R CB 1.438 31.708 30.300 -0.050 0.000 1.159 263 R HN 0.591 nan 8.270 nan 0.000 0.446 264 A N 1.256 124.037 122.820 -0.066 0.000 2.388 264 A HA 0.710 5.011 4.320 -0.032 0.000 0.257 264 A C 0.498 178.043 177.584 -0.066 0.000 1.095 264 A CA 0.653 52.653 52.037 -0.062 0.000 0.791 264 A CB 0.492 19.453 19.000 -0.066 0.000 1.029 264 A HN 0.851 nan 8.150 nan 0.000 0.489 265 G N -0.092 108.673 108.800 -0.057 0.000 2.353 265 G HA2 0.469 4.410 3.960 -0.032 0.000 0.424 265 G HA3 0.469 4.410 3.960 -0.032 0.000 0.424 265 G C -0.269 174.601 174.900 -0.050 0.000 1.320 265 G CA -0.118 44.949 45.100 -0.054 0.000 0.995 265 G HN 1.919 nan 8.290 nan 0.000 0.580 266 T N -1.017 113.510 114.554 -0.044 0.000 2.909 266 T HA 0.617 4.948 4.350 -0.032 0.000 0.289 266 T C 0.773 175.447 174.700 -0.043 0.000 1.005 266 T CA -0.662 61.414 62.100 -0.039 0.000 1.084 266 T CB 1.134 69.984 68.868 -0.030 0.000 0.975 266 T HN 0.584 nan 8.240 nan 0.000 0.509 267 M N 3.298 122.873 119.600 -0.043 0.000 2.194 267 M HA 0.233 4.693 4.480 -0.032 0.000 0.347 267 M C 1.651 177.932 176.300 -0.032 0.000 1.439 267 M CA -0.422 54.851 55.300 -0.045 0.000 1.131 267 M CB 0.220 32.791 32.600 -0.048 0.000 1.733 267 M HN 1.090 nan 8.290 nan 0.000 0.467 268 G N 3.561 112.341 108.800 -0.032 0.000 2.453 268 G HA2 -0.095 3.845 3.960 -0.032 0.000 0.215 268 G HA3 -0.095 3.845 3.960 -0.032 0.000 0.215 268 G C 0.254 175.143 174.900 -0.019 0.000 1.201 268 G CA 0.340 45.426 45.100 -0.024 0.000 0.784 268 G HN 0.625 nan 8.290 nan 0.000 0.545 269 D N 1.341 121.729 120.400 -0.020 0.000 2.277 269 D HA 0.335 4.956 4.640 -0.032 0.000 0.249 269 D C 0.162 176.459 176.300 -0.005 0.000 1.134 269 D CA 0.114 54.107 54.000 -0.011 0.000 0.863 269 D CB 1.341 42.133 40.800 -0.013 0.000 1.143 269 D HN 0.181 nan 8.370 nan 0.000 0.458 270 T N -1.279 113.279 114.554 0.007 0.000 2.832 270 T HA 0.234 4.565 4.350 -0.032 0.000 0.296 270 T C 0.665 175.392 174.700 0.045 0.000 0.968 270 T CA -0.915 61.198 62.100 0.022 0.000 1.107 270 T CB 1.026 69.912 68.868 0.031 0.000 0.916 270 T HN 0.028 nan 8.240 nan 0.000 0.517 271 V N 5.750 125.701 119.914 0.062 0.000 2.434 271 V HA 0.111 4.212 4.120 -0.032 0.000 0.281 271 V C -1.765 174.452 176.094 0.206 0.000 1.005 271 V CA -1.259 61.109 62.300 0.115 0.000 1.089 271 V CB -0.683 31.189 31.823 0.083 0.000 0.978 271 V HN 0.806 nan 8.190 nan 0.000 0.474 272 P HA -0.011 nan 4.420 nan 0.000 0.260 272 P C 0.868 178.210 177.300 0.071 0.000 1.172 272 P CA 0.274 63.426 63.100 0.087 0.000 0.760 272 P CB 0.379 32.111 31.700 0.054 0.000 0.773 273 Q N 1.540 121.307 119.800 -0.056 0.000 2.291 273 Q HA -0.102 4.218 4.340 -0.032 0.000 0.206 273 Q C 1.302 177.084 176.000 -0.363 0.000 0.976 273 Q CA 1.555 57.153 55.803 -0.342 0.000 0.875 273 Q CB -0.201 28.380 28.738 -0.262 0.000 0.927 273 Q HN 0.576 nan 8.270 nan 0.000 0.450 274 S N -0.350 115.256 115.700 -0.156 0.000 2.660 274 S HA 0.083 4.533 4.470 -0.032 0.000 0.223 274 S C 1.385 175.949 174.600 -0.061 0.000 0.963 274 S CA 0.198 58.334 58.200 -0.106 0.000 0.932 274 S CB -0.053 63.115 63.200 -0.053 0.000 0.775 274 S HN 0.270 nan 8.310 nan 0.000 0.531 275 L N 0.263 121.465 121.223 -0.034 0.000 2.808 275 L HA 0.423 4.744 4.340 -0.032 0.000 0.246 275 L C -0.082 176.913 176.870 0.208 0.000 1.153 275 L CA -0.419 54.479 54.840 0.097 0.000 0.956 275 L CB 0.101 42.261 42.059 0.168 0.000 1.270 275 L HN 0.582 nan 8.230 nan 0.000 0.528 276 Y N -3.031 117.276 120.300 0.011 0.000 2.788 276 Y HA 0.635 5.166 4.550 -0.032 0.000 0.335 276 Y C -1.433 174.473 175.900 0.011 0.000 1.287 276 Y CA -1.698 56.410 58.100 0.013 0.000 1.068 276 Y CB 0.785 39.255 38.460 0.018 0.000 1.340 276 Y HN -0.278 nan 8.280 nan 0.000 0.449 277 I N 2.377 123.059 120.570 0.188 0.000 2.389 277 I HA 0.360 4.511 4.170 -0.032 0.000 0.288 277 I C -0.207 176.026 176.117 0.194 0.000 0.999 277 I CA -1.587 59.758 61.300 0.074 0.000 1.129 277 I CB 1.439 39.475 38.000 0.060 0.000 1.288 277 I HN 0.544 nan 8.210 nan 0.000 0.444 278 K N 2.983 123.456 120.400 0.122 0.000 2.440 278 K HA 0.386 4.686 4.320 -0.032 0.000 0.270 278 K C 0.587 177.259 176.600 0.120 0.000 0.980 278 K CA 0.177 56.575 56.287 0.184 0.000 0.953 278 K CB 0.562 33.124 32.500 0.102 0.000 0.925 278 K HN 0.888 nan 8.250 nan 0.000 0.497 279 G N 0.344 109.210 108.800 0.110 0.000 3.217 279 G HA2 0.503 4.443 3.960 -0.032 0.000 0.213 279 G HA3 0.503 4.443 3.960 -0.032 0.000 0.213 279 G C -0.783 174.149 174.900 0.053 0.000 1.294 279 G CA -0.449 44.693 45.100 0.069 0.000 0.987 279 G HN 0.605 nan 8.290 nan 0.000 0.584 280 T N -3.450 111.128 114.554 0.039 0.000 2.910 280 T HA 0.713 5.043 4.350 -0.032 0.000 0.287 280 T C 0.923 175.638 174.700 0.026 0.000 1.050 280 T CA 0.515 62.634 62.100 0.031 0.000 1.011 280 T CB 1.220 70.103 68.868 0.024 0.000 1.195 280 T HN 2.328 nan 8.240 nan 0.000 0.540 281 G N 1.552 110.365 108.800 0.021 0.000 2.566 281 G HA2 -0.352 3.588 3.960 -0.032 0.000 0.280 281 G HA3 -0.352 3.588 3.960 -0.032 0.000 0.280 281 G C 0.986 175.896 174.900 0.017 0.000 1.225 281 G CA 1.067 46.178 45.100 0.018 0.000 0.966 281 G HN 1.562 nan 8.290 nan 0.000 0.560 282 M N -0.742 118.866 119.600 0.014 0.000 2.202 282 M HA 0.106 4.566 4.480 -0.032 0.000 0.262 282 M C 2.177 178.483 176.300 0.010 0.000 1.063 282 M CA 2.440 57.747 55.300 0.011 0.000 1.097 282 M CB -0.230 32.377 32.600 0.011 0.000 1.382 282 M HN 0.389 nan 8.290 nan 0.000 0.413 283 R N 0.767 121.277 120.500 0.016 0.000 2.325 283 R HA 0.223 4.544 4.340 -0.032 0.000 0.214 283 R C 1.965 178.283 176.300 0.031 0.000 0.961 283 R CA 0.361 56.471 56.100 0.017 0.000 1.086 283 R CB -0.170 30.145 30.300 0.024 0.000 1.037 283 R HN 0.601 nan 8.270 nan 0.000 0.493 284 A N 0.040 122.880 122.820 0.032 0.000 1.874 284 A HA -0.009 4.292 4.320 -0.032 0.000 0.214 284 A C 1.128 178.752 177.584 0.067 0.000 1.189 284 A CA 0.850 52.917 52.037 0.051 0.000 0.615 284 A CB 0.164 19.187 19.000 0.039 0.000 0.830 284 A HN 0.207 nan 8.150 nan 0.000 0.443 285 S N 0.504 116.223 115.700 0.032 0.000 2.472 285 S HA 0.557 5.008 4.470 -0.032 0.000 0.303 285 S C -2.788 171.777 174.600 -0.058 0.000 1.099 285 S CA -1.791 56.420 58.200 0.018 0.000 1.077 285 S CB 1.103 64.314 63.200 0.018 0.000 1.031 285 S HN 0.267 nan 8.310 nan 0.000 0.487 286 P HA 0.244 nan 4.420 nan 0.000 0.269 286 P C 0.470 177.693 177.300 -0.127 0.000 1.209 286 P CA -0.180 62.777 63.100 -0.239 0.000 0.776 286 P CB 0.344 31.775 31.700 -0.450 0.000 0.876 287 G N 1.003 109.740 108.800 -0.104 0.000 2.582 287 G HA2 0.218 4.159 3.960 -0.032 0.000 0.232 287 G HA3 0.218 4.159 3.960 -0.032 0.000 0.232 287 G C -0.319 174.525 174.900 -0.093 0.000 1.458 287 G CA -0.427 44.631 45.100 -0.071 0.000 1.062 287 G HN 0.592 nan 8.290 nan 0.000 0.566 288 S N -1.810 113.832 115.700 -0.097 0.000 2.531 288 S HA 0.224 4.674 4.470 -0.032 0.000 0.279 288 S C 0.320 174.750 174.600 -0.283 0.000 1.305 288 S CA -0.630 57.476 58.200 -0.156 0.000 1.058 288 S CB 0.042 63.160 63.200 -0.137 0.000 0.899 288 S HN 0.515 nan 8.310 nan 0.000 0.493 289 C N 5.110 124.211 119.300 -0.332 0.000 2.849 289 C HA 0.375 4.816 4.460 -0.032 0.000 0.271 289 C C -0.316 174.337 174.990 -0.561 0.000 1.519 289 C CA -0.703 58.031 59.018 -0.473 0.000 1.783 289 C CB -1.223 26.424 27.740 -0.155 0.000 2.869 289 C HN 0.635 nan 8.230 nan 0.000 0.527 290 V N 1.765 121.342 119.914 -0.561 0.000 2.293 290 V HA 0.368 4.468 4.120 -0.032 0.000 0.275 290 V C -0.742 175.149 176.094 -0.339 0.000 1.021 290 V CA -0.343 61.769 62.300 -0.314 0.000 0.815 290 V CB -0.203 31.529 31.823 -0.152 0.000 1.025 290 V HN 0.445 nan 8.190 nan 0.000 0.448 291 Y N 2.185 122.506 120.300 0.034 0.000 2.387 291 Y HA 0.702 5.233 4.550 -0.031 0.000 0.330 291 Y C 0.698 176.637 175.900 0.064 0.000 1.133 291 Y CA -0.625 57.509 58.100 0.056 0.000 1.152 291 Y CB 2.095 40.557 38.460 0.003 0.000 1.215 291 Y HN 0.625 nan 8.280 nan 0.000 0.466 292 S N 2.537 118.408 115.700 0.284 0.000 2.649 292 S HA 0.554 5.005 4.470 -0.032 0.000 0.274 292 S C -3.367 171.367 174.600 0.224 0.000 1.176 292 S CA -1.441 56.894 58.200 0.224 0.000 0.988 292 S CB 2.242 65.609 63.200 0.278 0.000 1.071 292 S HN 0.392 nan 8.310 nan 0.000 0.478 293 P HA 0.396 nan 4.420 nan 0.000 0.287 293 P C -0.383 176.875 177.300 -0.070 0.000 1.270 293 P CA -0.491 62.614 63.100 0.007 0.000 0.844 293 P CB 1.452 33.128 31.700 -0.040 0.000 1.068 294 S N 2.678 118.286 115.700 -0.154 0.000 2.499 294 S HA 0.388 4.839 4.470 -0.032 0.000 0.275 294 S C -1.921 172.555 174.600 -0.205 0.000 1.257 294 S CA -1.193 56.939 58.200 -0.113 0.000 1.050 294 S CB 0.046 63.168 63.200 -0.130 0.000 0.937 294 S HN 0.350 nan 8.310 nan 0.000 0.490 295 P HA 0.331 nan 4.420 nan 0.000 0.275 295 P C -0.458 176.693 177.300 -0.248 0.000 1.270 295 P CA -0.459 62.512 63.100 -0.215 0.000 0.791 295 P CB 0.787 32.404 31.700 -0.138 0.000 1.089 296 S N -1.320 114.202 115.700 -0.297 0.000 2.581 296 S HA 0.468 4.919 4.470 -0.032 0.000 0.306 296 S C -0.705 173.778 174.600 -0.194 0.000 1.080 296 S CA -0.607 57.384 58.200 -0.348 0.000 0.925 296 S CB -0.275 62.465 63.200 -0.768 0.000 1.128 296 S HN 0.686 nan 8.310 nan 0.000 0.451 297 G N 2.727 111.543 108.800 0.026 0.000 2.353 297 G HA2 0.511 4.452 3.960 -0.032 0.000 0.284 297 G HA3 0.511 4.452 3.960 -0.032 0.000 0.284 297 G C 0.541 175.573 174.900 0.219 0.000 1.172 297 G CA -0.043 45.144 45.100 0.145 0.000 0.854 297 G HN 0.763 nan 8.290 nan 0.000 0.485 298 S N 1.264 117.148 115.700 0.307 0.000 2.184 298 S HA 0.175 4.626 4.470 -0.032 0.000 0.202 298 S C 1.023 175.715 174.600 0.154 0.000 1.373 298 S CA -0.395 57.976 58.200 0.286 0.000 1.117 298 S CB -0.194 63.104 63.200 0.163 0.000 0.715 298 S HN 0.375 nan 8.310 nan 0.000 0.427 299 I N 1.141 121.767 120.570 0.092 0.000 2.710 299 I HA 0.120 4.271 4.170 -0.032 0.000 0.286 299 I C -0.063 176.093 176.117 0.064 0.000 1.181 299 I CA 0.448 61.786 61.300 0.064 0.000 1.430 299 I CB 0.681 38.700 38.000 0.033 0.000 1.367 299 I HN 0.194 nan 8.210 nan 0.000 0.577 300 V N 6.907 126.857 119.914 0.060 0.000 2.347 300 V HA 0.584 4.684 4.120 -0.032 0.000 0.280 300 V C -0.157 175.961 176.094 0.040 0.000 1.021 300 V CA 0.106 62.440 62.300 0.056 0.000 0.847 300 V CB 1.419 33.279 31.823 0.063 0.000 0.990 300 V HN 0.866 nan 8.190 nan 0.000 0.444 301 T N 3.089 117.662 114.554 0.033 0.000 2.916 301 T HA 0.400 4.731 4.350 -0.032 0.000 0.292 301 T C 1.154 175.867 174.700 0.020 0.000 1.055 301 T CA 0.143 62.257 62.100 0.023 0.000 1.009 301 T CB 1.955 70.833 68.868 0.017 0.000 1.118 301 T HN 1.021 nan 8.240 nan 0.000 0.497 302 S N 1.446 117.156 115.700 0.016 0.000 2.461 302 S HA -0.035 4.415 4.470 -0.032 0.000 0.228 302 S C 1.198 175.803 174.600 0.008 0.000 1.005 302 S CA 0.726 58.934 58.200 0.014 0.000 0.942 302 S CB -0.280 62.927 63.200 0.011 0.000 0.776 302 S HN 0.760 nan 8.310 nan 0.000 0.514 303 D N 2.550 122.954 120.400 0.006 0.000 2.178 303 D HA -0.057 4.563 4.640 -0.032 0.000 0.201 303 D C 1.538 177.838 176.300 0.001 0.000 0.980 303 D CA 1.566 55.567 54.000 0.003 0.000 0.842 303 D CB -0.272 40.530 40.800 0.002 0.000 0.948 303 D HN 0.694 nan 8.370 nan 0.000 0.472 304 S N -0.231 115.470 115.700 0.001 0.000 2.573 304 S HA 0.162 4.613 4.470 -0.032 0.000 0.244 304 S C 0.502 175.091 174.600 -0.018 0.000 0.984 304 S CA -0.624 57.572 58.200 -0.005 0.000 1.001 304 S CB 0.546 63.746 63.200 0.000 0.000 0.788 304 S HN -0.095 nan 8.310 nan 0.000 0.456 305 Q N 0.974 120.765 119.800 -0.015 0.000 2.373 305 Q HA 0.470 4.791 4.340 -0.032 0.000 0.255 305 Q C 0.347 176.302 176.000 -0.075 0.000 0.980 305 Q CA -0.211 55.574 55.803 -0.029 0.000 0.882 305 Q CB 1.109 29.852 28.738 0.009 0.000 1.249 305 Q HN 0.385 nan 8.270 nan 0.000 0.438 306 L N 2.705 123.797 121.223 -0.219 0.000 2.664 306 L HA 0.418 4.739 4.340 -0.032 0.000 0.233 306 L C -0.707 175.951 176.870 -0.352 0.000 1.113 306 L CA 0.393 55.027 54.840 -0.343 0.000 0.896 306 L CB 0.271 41.956 42.059 -0.622 0.000 1.163 306 L HN 0.620 nan 8.230 nan 0.000 0.497 307 F N -1.064 118.952 119.950 0.110 0.000 2.629 307 F HA 0.309 4.818 4.527 -0.029 0.000 0.386 307 F C 1.386 177.185 175.800 -0.001 0.000 1.135 307 F CA -0.836 57.214 58.000 0.084 0.000 1.116 307 F CB 0.300 39.326 39.000 0.043 0.000 1.426 307 F HN -0.170 nan 8.300 nan 0.000 0.501 308 N N -0.460 118.358 118.700 0.196 0.000 2.732 308 N HA -0.229 4.492 4.740 -0.032 0.000 0.250 308 N C -1.140 174.339 175.510 -0.052 0.000 1.097 308 N CA 0.698 53.766 53.050 0.030 0.000 0.812 308 N CB -0.756 37.747 38.487 0.027 0.000 1.148 308 N HN 0.372 nan 8.380 nan 0.000 0.572 309 K N 0.199 120.535 120.400 -0.107 0.000 2.318 309 K HA 0.494 4.794 4.320 -0.032 0.000 0.249 309 K C -2.595 173.679 176.600 -0.544 0.000 0.942 309 K CA -1.642 54.455 56.287 -0.316 0.000 0.808 309 K CB 2.376 34.638 32.500 -0.397 0.000 1.189 309 K HN -0.142 nan 8.250 nan 0.000 0.428 310 P HA 0.249 nan 4.420 nan 0.000 0.282 310 P C -1.419 175.174 177.300 -1.179 0.000 1.259 310 P CA -0.426 62.192 63.100 -0.802 0.000 0.826 310 P CB 0.777 32.025 31.700 -0.754 0.000 1.064 311 Y N -0.657 119.153 120.300 -0.817 0.000 2.457 311 Y HA 0.383 4.912 4.550 -0.035 0.000 0.343 311 Y C -0.615 174.815 175.900 -0.782 0.000 0.994 311 Y CA -0.472 57.254 58.100 -0.624 0.000 1.031 311 Y CB 1.821 40.221 38.460 -0.099 0.000 1.246 311 Y HN 0.355 nan 8.280 nan 0.000 0.449 312 W N 4.337 125.762 121.300 0.207 0.000 2.529 312 W HA 0.655 5.296 4.660 -0.032 0.000 0.321 312 W C -1.063 175.600 176.519 0.240 0.000 1.047 312 W CA -0.926 56.507 57.345 0.147 0.000 1.216 312 W CB 0.927 30.478 29.460 0.152 0.000 1.357 312 W HN 0.255 nan 8.180 nan 0.000 0.489 313 L N 5.611 127.023 121.223 0.315 0.000 2.387 313 L HA 0.149 4.469 4.340 -0.032 0.000 0.267 313 L C 1.709 178.736 176.870 0.262 0.000 1.197 313 L CA -0.672 54.331 54.840 0.271 0.000 1.070 313 L CB -0.679 41.410 42.059 0.050 0.000 1.349 313 L HN 0.662 nan 8.230 nan 0.000 0.422 314 H N 1.619 120.823 119.070 0.223 0.000 2.270 314 H HA -0.003 4.534 4.556 -0.032 0.000 0.299 314 H C -0.041 175.363 175.328 0.126 0.000 1.077 314 H CA 0.768 56.919 56.048 0.171 0.000 1.294 314 H CB -0.040 29.820 29.762 0.164 0.000 1.371 314 H HN 0.391 nan 8.280 nan 0.000 0.491 315 K N 0.408 120.373 120.400 -0.725 0.000 2.695 315 K HA 0.569 4.869 4.320 -0.032 0.000 0.255 315 K C -0.781 175.610 176.600 -0.348 0.000 1.016 315 K CA 0.001 56.066 56.287 -0.371 0.000 0.928 315 K CB 2.801 35.192 32.500 -0.182 0.000 1.235 315 K HN 0.466 nan 8.250 nan 0.000 0.467 316 A N 1.770 124.513 122.820 -0.128 0.000 2.567 316 A HA -0.080 4.220 4.320 -0.032 0.000 0.236 316 A C 1.262 178.865 177.584 0.032 0.000 1.088 316 A CA 0.494 52.542 52.037 0.018 0.000 0.776 316 A CB 0.240 19.298 19.000 0.096 0.000 1.033 316 A HN 0.874 nan 8.150 nan 0.000 0.513 317 Q N 0.825 120.681 119.800 0.093 0.000 2.123 317 Q HA 0.248 4.569 4.340 -0.032 0.000 0.196 317 Q C 1.107 177.127 176.000 0.032 0.000 0.958 317 Q CA 1.278 57.116 55.803 0.058 0.000 0.841 317 Q CB -0.779 28.000 28.738 0.068 0.000 0.915 317 Q HN 0.828 nan 8.270 nan 0.000 0.455 318 G N -0.580 108.270 108.800 0.083 0.000 2.504 318 G HA2 0.128 4.068 3.960 -0.032 0.000 0.257 318 G HA3 0.128 4.068 3.960 -0.032 0.000 0.257 318 G C -0.176 174.751 174.900 0.044 0.000 1.451 318 G CA -0.024 45.105 45.100 0.048 0.000 1.059 318 G HN 0.451 nan 8.290 nan 0.000 0.550 319 H N -1.089 118.090 119.070 0.182 0.000 2.497 319 H HA 0.099 4.636 4.556 -0.032 0.000 0.282 319 H C 0.749 176.209 175.328 0.221 0.000 1.003 319 H CA -0.075 56.087 56.048 0.191 0.000 1.307 319 H CB 0.408 30.302 29.762 0.220 0.000 1.437 319 H HN 0.231 nan 8.280 nan 0.000 0.544 320 N N 1.434 120.373 118.700 0.398 0.000 2.422 320 N HA -0.075 4.646 4.740 -0.032 0.000 0.264 320 N C -0.756 174.863 175.510 0.182 0.000 1.063 320 N CA 0.091 53.352 53.050 0.352 0.000 0.959 320 N CB 0.428 39.215 38.487 0.500 0.000 1.087 320 N HN 0.242 nan 8.380 nan 0.000 0.483 321 N N 2.992 121.700 118.700 0.014 0.000 3.209 321 N HA 0.140 4.861 4.740 -0.032 0.000 0.309 321 N C 0.537 175.836 175.510 -0.352 0.000 1.384 321 N CA 0.381 53.359 53.050 -0.120 0.000 1.173 321 N CB -0.480 37.964 38.487 -0.072 0.000 1.460 321 N HN 0.863 nan 8.380 nan 0.000 0.534 322 G N 0.006 108.310 108.800 -0.827 0.000 2.159 322 G HA2 -0.264 3.676 3.960 -0.032 0.000 0.256 322 G HA3 -0.264 3.676 3.960 -0.032 0.000 0.256 322 G C 0.088 174.637 174.900 -0.586 0.000 0.977 322 G CA 0.194 44.566 45.100 -1.213 0.000 0.652 322 G HN 0.317 nan 8.290 nan 0.000 0.531 323 V N 1.156 120.826 119.914 -0.406 0.000 2.446 323 V HA 0.241 4.341 4.120 -0.032 0.000 0.276 323 V C 1.195 177.059 176.094 -0.383 0.000 1.030 323 V CA 0.008 62.041 62.300 -0.445 0.000 1.033 323 V CB 0.977 32.371 31.823 -0.715 0.000 0.993 323 V HN 0.428 nan 8.190 nan 0.000 0.477 324 C N 6.044 125.224 119.300 -0.201 0.000 2.145 324 C HA 0.281 4.722 4.460 -0.032 0.000 0.374 324 C C 0.398 175.396 174.990 0.013 0.000 1.035 324 C CA -1.335 57.693 59.018 0.016 0.000 1.431 324 C CB -1.741 26.066 27.740 0.112 0.000 1.789 324 C HN 0.860 nan 8.230 nan 0.000 0.483 325 W N 2.150 123.595 121.300 0.242 0.000 2.181 325 W HA 0.283 4.924 4.660 -0.032 0.000 0.335 325 W C 1.195 177.878 176.519 0.274 0.000 1.310 325 W CA 0.313 57.779 57.345 0.201 0.000 1.226 325 W CB -0.084 29.501 29.460 0.208 0.000 1.155 325 W HN 0.813 nan 8.180 nan 0.000 0.565 326 H N 0.393 119.646 119.070 0.305 0.000 3.237 326 H HA -0.249 4.288 4.556 -0.032 0.000 0.231 326 H C 0.278 175.683 175.328 0.128 0.000 1.148 326 H CA 1.020 57.167 56.048 0.164 0.000 1.155 326 H CB -1.853 28.005 29.762 0.160 0.000 1.210 326 H HN 0.552 nan 8.280 nan 0.000 0.317 327 N N 0.159 118.985 118.700 0.210 0.000 2.714 327 N HA -0.208 4.512 4.740 -0.032 0.000 0.253 327 N C -0.245 175.298 175.510 0.056 0.000 1.024 327 N CA 1.496 54.615 53.050 0.115 0.000 0.726 327 N CB -0.681 37.850 38.487 0.073 0.000 0.908 327 N HN 0.734 nan 8.380 nan 0.000 0.542 328 Q N -0.690 119.170 119.800 0.100 0.000 2.528 328 Q HA 0.803 5.124 4.340 -0.032 0.000 0.289 328 Q C -1.128 174.889 176.000 0.028 0.000 1.091 328 Q CA -0.886 54.930 55.803 0.022 0.000 0.797 328 Q CB 2.398 31.211 28.738 0.125 0.000 1.466 328 Q HN 0.237 nan 8.270 nan 0.000 0.436 329 L N 0.912 122.064 121.223 -0.117 0.000 2.611 329 L HA 0.495 4.816 4.340 -0.032 0.000 0.260 329 L C -2.130 174.622 176.870 -0.196 0.000 0.924 329 L CA -0.098 54.735 54.840 -0.012 0.000 0.901 329 L CB 1.619 43.646 42.059 -0.053 0.000 1.369 329 L HN 0.492 nan 8.230 nan 0.000 0.415 330 F N 4.599 124.487 119.950 -0.104 0.000 2.449 330 F HA 0.662 5.169 4.527 -0.033 0.000 0.342 330 F C -0.132 175.642 175.800 -0.043 0.000 1.127 330 F CA -0.819 57.091 58.000 -0.150 0.000 0.975 330 F CB 2.010 40.842 39.000 -0.281 0.000 1.146 330 F HN 0.088 nan 8.300 nan 0.000 0.444 331 V N 2.964 122.988 119.914 0.183 0.000 2.334 331 V HA 0.390 4.490 4.120 -0.032 0.000 0.281 331 V C -0.241 175.986 176.094 0.222 0.000 1.016 331 V CA -0.612 61.835 62.300 0.246 0.000 0.832 331 V CB 1.363 33.379 31.823 0.322 0.000 0.999 331 V HN 0.759 nan 8.190 nan 0.000 0.439 332 T N 4.932 119.593 114.554 0.178 0.000 2.743 332 T HA 0.645 4.976 4.350 -0.032 0.000 0.292 332 T C -0.252 174.571 174.700 0.205 0.000 0.972 332 T CA -0.347 61.844 62.100 0.151 0.000 0.967 332 T CB 1.437 70.378 68.868 0.121 0.000 0.926 332 T HN 0.343 nan 8.240 nan 0.000 0.459 333 V N 3.644 123.662 119.914 0.173 0.000 2.823 333 V HA 0.701 4.802 4.120 -0.032 0.000 0.312 333 V C -0.650 175.550 176.094 0.177 0.000 1.072 333 V CA -0.778 61.651 62.300 0.214 0.000 0.937 333 V CB 2.384 34.324 31.823 0.194 0.000 1.013 333 V HN 0.682 nan 8.190 nan 0.000 0.430 334 V N 2.728 122.777 119.914 0.224 0.000 2.612 334 V HA 0.570 4.671 4.120 -0.032 0.000 0.301 334 V C -1.457 174.785 176.094 0.247 0.000 1.059 334 V CA -0.396 61.978 62.300 0.123 0.000 0.886 334 V CB 1.955 33.758 31.823 -0.034 0.000 1.007 334 V HN 1.021 nan 8.190 nan 0.000 0.426 335 D N 2.450 122.972 120.400 0.203 0.000 2.478 335 D HA 0.359 4.980 4.640 -0.032 0.000 0.240 335 D C 0.615 176.962 176.300 0.079 0.000 1.364 335 D CA 0.182 54.328 54.000 0.244 0.000 0.987 335 D CB 2.005 43.005 40.800 0.333 0.000 1.328 335 D HN 0.597 nan 8.370 nan 0.000 0.584 336 T N -0.561 114.007 114.554 0.024 0.000 3.105 336 T HA 0.030 4.361 4.350 -0.032 0.000 0.253 336 T C 1.458 176.138 174.700 -0.033 0.000 1.047 336 T CA 0.583 62.604 62.100 -0.132 0.000 0.944 336 T CB -0.145 68.618 68.868 -0.175 0.000 1.016 336 T HN 0.321 nan 8.240 nan 0.000 0.544 337 T N -0.040 114.541 114.554 0.045 0.000 3.160 337 T HA 0.192 4.523 4.350 -0.032 0.000 0.257 337 T C 0.910 175.636 174.700 0.043 0.000 1.147 337 T CA -0.189 61.946 62.100 0.058 0.000 1.064 337 T CB -0.365 68.550 68.868 0.077 0.000 0.949 337 T HN 0.393 nan 8.240 nan 0.000 0.526 338 R N 1.306 121.823 120.500 0.028 0.000 2.644 338 R HA 0.289 4.610 4.340 -0.032 0.000 0.271 338 R C 0.254 176.596 176.300 0.071 0.000 1.687 338 R CA -0.031 56.094 56.100 0.042 0.000 1.655 338 R CB 0.876 31.192 30.300 0.027 0.000 1.285 338 R HN 0.418 nan 8.270 nan 0.000 0.643 339 S N -1.638 114.062 115.700 -0.001 0.000 2.602 339 S HA 0.004 4.455 4.470 -0.032 0.000 0.240 339 S C 0.679 175.196 174.600 -0.137 0.000 0.992 339 S CA -0.568 57.550 58.200 -0.136 0.000 0.971 339 S CB 0.251 63.337 63.200 -0.189 0.000 0.855 339 S HN 0.306 nan 8.310 nan 0.000 0.481 340 T N 2.054 116.608 114.554 0.001 0.000 2.902 340 T HA 0.211 4.541 4.350 -0.032 0.000 0.301 340 T C -0.297 174.419 174.700 0.027 0.000 1.012 340 T CA -0.315 61.793 62.100 0.014 0.000 1.151 340 T CB -0.196 68.698 68.868 0.042 0.000 0.946 340 T HN 0.445 nan 8.240 nan 0.000 0.542 341 N N 2.664 121.356 118.700 -0.013 0.000 2.469 341 N HA 0.359 5.080 4.740 -0.032 0.000 0.253 341 N C -0.247 175.274 175.510 0.019 0.000 0.970 341 N CA -0.761 52.285 53.050 -0.008 0.000 0.940 341 N CB 1.056 39.491 38.487 -0.087 0.000 1.128 341 N HN 0.511 nan 8.380 nan 0.000 0.503 342 L N 1.670 122.919 121.223 0.043 0.000 2.514 342 L HA 0.093 4.414 4.340 -0.032 0.000 0.280 342 L C 0.515 177.404 176.870 0.033 0.000 1.223 342 L CA 0.305 55.166 54.840 0.036 0.000 0.864 342 L CB 0.040 42.121 42.059 0.037 0.000 1.118 342 L HN 0.448 nan 8.230 nan 0.000 0.494 343 T N 3.991 118.569 114.554 0.041 0.000 2.770 343 T HA 0.584 4.915 4.350 -0.032 0.000 0.283 343 T C -0.189 174.556 174.700 0.075 0.000 0.988 343 T CA -0.407 61.727 62.100 0.056 0.000 0.957 343 T CB 1.033 69.930 68.868 0.048 0.000 0.930 343 T HN 0.172 nan 8.240 nan 0.000 0.443 344 I N 2.812 123.450 120.570 0.113 0.000 2.693 344 I HA 0.703 4.854 4.170 -0.032 0.000 0.303 344 I C 0.182 176.428 176.117 0.215 0.000 1.025 344 I CA -1.527 59.849 61.300 0.128 0.000 1.086 344 I CB 1.337 39.390 38.000 0.088 0.000 1.268 344 I HN 0.881 nan 8.210 nan 0.000 0.440 345 C N 2.181 121.605 119.300 0.207 0.000 3.046 345 C HA 0.926 5.367 4.460 -0.032 0.000 0.388 345 C C -0.429 174.712 174.990 0.252 0.000 1.041 345 C CA -0.703 58.487 59.018 0.286 0.000 1.241 345 C CB 0.557 28.458 27.740 0.270 0.000 1.638 345 C HN 1.114 nan 8.230 nan 0.000 0.539 346 A N 2.627 125.592 122.820 0.242 0.000 2.386 346 A HA 1.003 5.304 4.320 -0.032 0.000 0.308 346 A C 0.066 177.655 177.584 0.009 0.000 1.128 346 A CA 0.116 52.222 52.037 0.116 0.000 0.789 346 A CB 1.425 20.460 19.000 0.059 0.000 1.325 346 A HN 2.235 nan 8.150 nan 0.000 0.437 347 S N -0.341 115.244 115.700 -0.193 0.000 2.654 347 S HA 0.456 4.907 4.470 -0.032 0.000 0.283 347 S C 0.657 175.104 174.600 -0.254 0.000 1.180 347 S CA 0.259 58.161 58.200 -0.496 0.000 1.021 347 S CB 1.157 63.916 63.200 -0.734 0.000 1.018 347 S HN 0.608 nan 8.310 nan 0.000 0.532 348 T N 1.157 115.556 114.554 -0.258 0.000 2.896 348 T HA 0.023 4.354 4.350 -0.032 0.000 0.263 348 T C 0.513 175.139 174.700 -0.123 0.000 1.050 348 T CA 0.976 62.995 62.100 -0.134 0.000 1.140 348 T CB -0.209 68.595 68.868 -0.107 0.000 0.877 348 T HN 0.574 nan 8.240 nan 0.000 0.457 349 Q N 1.184 120.886 119.800 -0.163 0.000 2.327 349 Q HA 0.313 4.634 4.340 -0.032 0.000 0.254 349 Q C 1.304 177.245 176.000 -0.100 0.000 0.952 349 Q CA -0.041 55.693 55.803 -0.114 0.000 0.884 349 Q CB 1.283 29.954 28.738 -0.111 0.000 1.224 349 Q HN 0.152 nan 8.270 nan 0.000 0.422 350 S N 2.333 117.995 115.700 -0.062 0.000 2.345 350 S HA -0.034 4.417 4.470 -0.032 0.000 0.219 350 S C -0.818 173.759 174.600 -0.038 0.000 1.031 350 S CA 0.687 58.860 58.200 -0.046 0.000 0.984 350 S CB -0.689 62.493 63.200 -0.030 0.000 0.874 350 S HN 0.490 nan 8.310 nan 0.000 0.451 351 P HA 0.136 nan 4.420 nan 0.000 0.225 351 P C -0.345 176.947 177.300 -0.013 0.000 1.148 351 P CA 0.513 63.603 63.100 -0.016 0.000 0.779 351 P CB -0.064 31.629 31.700 -0.011 0.000 0.780 352 V N -0.926 118.967 119.914 -0.035 0.000 4.394 352 V HA -0.108 3.993 4.120 -0.032 0.000 0.413 352 V C -1.997 174.108 176.094 0.019 0.000 0.674 352 V CA -0.977 61.308 62.300 -0.025 0.000 1.706 352 V CB -2.130 29.701 31.823 0.013 0.000 2.080 352 V HN 0.285 nan 8.190 nan 0.000 0.482 353 P HA 0.109 nan 4.420 nan 0.000 0.264 353 P C 1.142 178.500 177.300 0.097 0.000 1.179 353 P CA 0.899 64.027 63.100 0.047 0.000 0.763 353 P CB 0.894 32.614 31.700 0.033 0.000 0.806 354 G N 1.296 110.143 108.800 0.079 0.000 2.985 354 G HA2 -0.024 3.917 3.960 -0.032 0.000 0.209 354 G HA3 -0.024 3.917 3.960 -0.032 0.000 0.209 354 G C 0.534 175.496 174.900 0.104 0.000 1.165 354 G CA 0.211 45.364 45.100 0.088 0.000 0.776 354 G HN 0.556 nan 8.290 nan 0.000 0.541 355 Q N -0.088 119.781 119.800 0.114 0.000 2.331 355 Q HA 0.471 4.791 4.340 -0.032 0.000 0.267 355 Q C -1.457 174.652 176.000 0.181 0.000 1.006 355 Q CA -1.139 54.738 55.803 0.124 0.000 0.818 355 Q CB 1.248 30.033 28.738 0.080 0.000 1.276 355 Q HN 0.225 nan 8.270 nan 0.000 0.450 356 Y N 3.005 123.350 120.300 0.075 0.000 2.377 356 Y HA 0.431 4.962 4.550 -0.032 0.000 0.330 356 Y C -0.901 175.050 175.900 0.085 0.000 1.108 356 Y CA 0.276 58.425 58.100 0.081 0.000 1.308 356 Y CB 0.929 39.390 38.460 0.002 0.000 1.216 356 Y HN 0.675 nan 8.280 nan 0.000 0.518 357 D N 4.645 124.637 120.400 -0.680 0.000 2.470 357 D HA 0.315 4.936 4.640 -0.032 0.000 0.233 357 D C 0.341 176.318 176.300 -0.539 0.000 1.372 357 D CA 0.178 53.881 54.000 -0.495 0.000 0.994 357 D CB 1.258 41.977 40.800 -0.136 0.000 1.377 357 D HN 0.724 nan 8.370 nan 0.000 0.586 358 A N 2.522 124.958 122.820 -0.639 0.000 1.940 358 A HA -0.244 4.056 4.320 -0.032 0.000 0.221 358 A C 2.014 179.575 177.584 -0.039 0.000 1.190 358 A CA 2.766 54.628 52.037 -0.291 0.000 0.647 358 A CB -1.071 17.875 19.000 -0.090 0.000 0.821 358 A HN 0.694 nan 8.150 nan 0.000 0.457 359 T N -2.131 112.401 114.554 -0.038 0.000 2.977 359 T HA -0.071 4.260 4.350 -0.032 0.000 0.271 359 T C 1.233 175.953 174.700 0.033 0.000 1.105 359 T CA 1.537 63.640 62.100 0.005 0.000 1.116 359 T CB -0.383 68.477 68.868 -0.013 0.000 0.878 359 T HN 0.592 nan 8.240 nan 0.000 0.509 360 K N 0.446 120.889 120.400 0.072 0.000 2.520 360 K HA 0.313 4.613 4.320 -0.032 0.000 0.205 360 K C -0.954 175.565 176.600 -0.134 0.000 1.035 360 K CA -0.193 56.084 56.287 -0.016 0.000 1.188 360 K CB 0.067 32.522 32.500 -0.075 0.000 0.894 360 K HN 0.355 nan 8.250 nan 0.000 0.497 361 F N 0.756 120.680 119.950 -0.044 0.000 2.569 361 F HA 0.355 4.863 4.527 -0.032 0.000 0.312 361 F C -0.132 175.673 175.800 0.008 0.000 1.109 361 F CA -1.056 56.946 58.000 0.004 0.000 0.919 361 F CB 1.710 40.724 39.000 0.022 0.000 1.211 361 F HN -0.353 nan 8.300 nan 0.000 0.446 362 K N 1.972 122.489 120.400 0.196 0.000 2.206 362 K HA 0.452 4.752 4.320 -0.032 0.000 0.264 362 K C -0.886 175.773 176.600 0.098 0.000 0.967 362 K CA -0.967 55.369 56.287 0.081 0.000 0.844 362 K CB 1.665 34.219 32.500 0.090 0.000 1.099 362 K HN 0.493 nan 8.250 nan 0.000 0.441 363 Q N 2.349 122.107 119.800 -0.070 0.000 2.314 363 Q HA 0.307 4.628 4.340 -0.032 0.000 0.259 363 Q C -1.614 174.280 176.000 -0.177 0.000 0.951 363 Q CA -0.163 55.635 55.803 -0.008 0.000 0.909 363 Q CB 0.736 29.477 28.738 0.005 0.000 1.236 363 Q HN 0.359 nan 8.270 nan 0.000 0.444 364 Y N -0.003 120.326 120.300 0.048 0.000 2.549 364 Y HA 0.660 5.190 4.550 -0.033 0.000 0.339 364 Y C -0.060 175.838 175.900 -0.003 0.000 1.053 364 Y CA -0.912 57.203 58.100 0.024 0.000 1.105 364 Y CB 2.454 40.924 38.460 0.018 0.000 1.258 364 Y HN 0.431 nan 8.280 nan 0.000 0.478 365 S N 2.388 118.156 115.700 0.113 0.000 2.561 365 S HA 0.716 5.166 4.470 -0.032 0.000 0.303 365 S C -1.202 173.360 174.600 -0.064 0.000 1.110 365 S CA -0.728 57.461 58.200 -0.017 0.000 1.034 365 S CB 0.316 63.439 63.200 -0.128 0.000 1.010 365 S HN 0.521 nan 8.310 nan 0.000 0.482 366 R N 2.725 123.203 120.500 -0.036 0.000 2.673 366 R HA 0.407 4.728 4.340 -0.032 0.000 0.281 366 R C -1.128 175.194 176.300 0.037 0.000 0.991 366 R CA -0.640 55.446 56.100 -0.024 0.000 0.896 366 R CB 1.428 31.726 30.300 -0.004 0.000 1.201 366 R HN 0.860 nan 8.270 nan 0.000 0.457 367 H N 1.085 120.105 119.070 -0.084 0.000 2.572 367 H HA 0.573 5.110 4.556 -0.032 0.000 0.359 367 H C -0.984 174.336 175.328 -0.013 0.000 1.134 367 H CA -0.821 55.197 56.048 -0.050 0.000 1.187 367 H CB 1.932 31.660 29.762 -0.057 0.000 1.597 367 H HN 0.178 nan 8.280 nan 0.000 0.524 368 V N 3.359 123.058 119.914 -0.359 0.000 2.769 368 V HA 0.260 4.360 4.120 -0.032 0.000 0.312 368 V C -0.462 175.343 176.094 -0.480 0.000 1.058 368 V CA -0.656 61.463 62.300 -0.302 0.000 0.952 368 V CB 1.788 33.542 31.823 -0.114 0.000 1.019 368 V HN 0.743 nan 8.190 nan 0.000 0.445 369 E N 1.774 121.860 120.200 -0.190 0.000 2.281 369 E HA 0.390 4.721 4.350 -0.032 0.000 0.266 369 E C -1.153 175.498 176.600 0.085 0.000 0.893 369 E CA -0.309 56.057 56.400 -0.057 0.000 0.798 369 E CB 1.624 31.399 29.700 0.126 0.000 1.245 369 E HN 0.743 nan 8.360 nan 0.000 0.410 370 E N 4.015 124.181 120.200 -0.057 0.000 2.185 370 E HA 0.357 4.688 4.350 -0.032 0.000 0.261 370 E C -1.199 175.281 176.600 -0.201 0.000 0.879 370 E CA -0.515 55.864 56.400 -0.034 0.000 0.756 370 E CB 0.707 30.366 29.700 -0.068 0.000 1.152 370 E HN 0.422 nan 8.360 nan 0.000 0.416 371 Y N 1.635 121.876 120.300 -0.098 0.000 2.686 371 Y HA 0.466 4.997 4.550 -0.032 0.000 0.330 371 Y C -0.203 175.548 175.900 -0.248 0.000 1.082 371 Y CA -0.748 57.227 58.100 -0.208 0.000 1.158 371 Y CB 1.806 40.088 38.460 -0.297 0.000 1.333 371 Y HN 0.427 nan 8.280 nan 0.000 0.519 372 D N 1.123 121.446 120.400 -0.129 0.000 2.484 372 D HA 0.199 4.820 4.640 -0.032 0.000 0.206 372 D C -2.076 174.052 176.300 -0.288 0.000 1.322 372 D CA -0.169 53.715 54.000 -0.193 0.000 0.913 372 D CB 0.779 41.499 40.800 -0.133 0.000 1.559 372 D HN 0.529 nan 8.370 nan 0.000 0.565 373 L N 2.427 123.426 121.223 -0.373 0.000 2.309 373 L HA 0.520 4.841 4.340 -0.032 0.000 0.282 373 L C 0.205 176.760 176.870 -0.524 0.000 1.036 373 L CA -0.597 53.938 54.840 -0.509 0.000 0.806 373 L CB 1.759 43.545 42.059 -0.455 0.000 1.220 373 L HN 0.268 nan 8.230 nan 0.000 0.429 374 Q N 2.873 122.173 119.800 -0.834 0.000 2.323 374 Q HA 0.650 4.971 4.340 -0.032 0.000 0.271 374 Q C -1.608 173.733 176.000 -1.099 0.000 1.048 374 Q CA -0.520 54.849 55.803 -0.724 0.000 0.792 374 Q CB 2.858 31.346 28.738 -0.417 0.000 1.280 374 Q HN 0.367 nan 8.270 nan 0.000 0.441 375 F N 0.958 120.492 119.950 -0.692 0.000 2.650 375 F HA 0.609 5.117 4.527 -0.031 0.000 0.320 375 F C -0.488 174.771 175.800 -0.902 0.000 1.091 375 F CA -1.096 56.418 58.000 -0.810 0.000 0.962 375 F CB 1.423 39.774 39.000 -1.081 0.000 1.363 375 F HN 0.270 nan 8.300 nan 0.000 0.482 376 I N 2.199 122.379 120.570 -0.650 0.000 2.468 376 I HA 0.317 4.468 4.170 -0.032 0.000 0.284 376 I C -1.152 174.636 176.117 -0.548 0.000 1.038 376 I CA -0.754 60.224 61.300 -0.537 0.000 1.083 376 I CB 1.074 38.753 38.000 -0.534 0.000 1.223 376 I HN 0.406 nan 8.210 nan 0.000 0.443 377 F N 3.982 123.810 119.950 -0.203 0.000 2.470 377 F HA 0.531 5.039 4.527 -0.031 0.000 0.329 377 F C 0.603 176.470 175.800 0.111 0.000 1.072 377 F CA -0.574 57.361 58.000 -0.110 0.000 0.989 377 F CB 1.618 40.401 39.000 -0.362 0.000 1.193 377 F HN 0.377 nan 8.300 nan 0.000 0.481 378 Q N 2.193 122.218 119.800 0.375 0.000 2.353 378 Q HA 0.497 4.818 4.340 -0.032 0.000 0.268 378 Q C -1.680 174.494 176.000 0.290 0.000 1.045 378 Q CA -1.170 54.731 55.803 0.163 0.000 0.811 378 Q CB 2.211 30.942 28.738 -0.013 0.000 1.305 378 Q HN 0.693 nan 8.270 nan 0.000 0.447 379 L N 3.420 124.750 121.223 0.179 0.000 2.331 379 L HA 0.388 4.709 4.340 -0.032 0.000 0.278 379 L C -1.349 175.436 176.870 -0.142 0.000 1.106 379 L CA 0.271 55.101 54.840 -0.016 0.000 0.824 379 L CB 0.751 42.777 42.059 -0.055 0.000 1.142 379 L HN 0.796 nan 8.230 nan 0.000 0.443 380 C N 2.152 121.319 119.300 -0.222 0.000 2.779 380 C HA 0.847 5.288 4.460 -0.032 0.000 0.314 380 C C 0.095 174.949 174.990 -0.227 0.000 1.231 380 C CA -0.547 58.361 59.018 -0.183 0.000 1.652 380 C CB 1.962 29.616 27.740 -0.142 0.000 2.198 380 C HN 0.895 nan 8.230 nan 0.000 0.483 381 T N -0.669 113.796 114.554 -0.149 0.000 2.885 381 T HA 0.819 5.150 4.350 -0.032 0.000 0.285 381 T C -1.031 173.646 174.700 -0.039 0.000 1.019 381 T CA -0.466 61.554 62.100 -0.133 0.000 1.010 381 T CB 1.104 69.927 68.868 -0.076 0.000 1.022 381 T HN 0.328 nan 8.240 nan 0.000 0.466 382 I N 2.131 122.684 120.570 -0.028 0.000 2.466 382 I HA 0.260 4.411 4.170 -0.032 0.000 0.279 382 I C 0.271 176.414 176.117 0.043 0.000 1.033 382 I CA -0.291 61.058 61.300 0.082 0.000 1.123 382 I CB 1.784 39.901 38.000 0.195 0.000 1.237 382 I HN 0.747 nan 8.210 nan 0.000 0.460 383 T N 7.045 121.638 114.554 0.064 0.000 2.751 383 T HA 0.275 4.605 4.350 -0.032 0.000 0.290 383 T C 0.491 175.222 174.700 0.051 0.000 0.919 383 T CA -0.135 61.990 62.100 0.041 0.000 1.136 383 T CB -0.098 68.794 68.868 0.040 0.000 0.875 383 T HN 0.262 nan 8.240 nan 0.000 0.532 384 L N 5.346 126.588 121.223 0.032 0.000 2.454 384 L HA 0.223 4.544 4.340 -0.032 0.000 0.284 384 L C 1.414 178.306 176.870 0.037 0.000 1.139 384 L CA -0.426 54.445 54.840 0.051 0.000 0.911 384 L CB -0.432 41.657 42.059 0.050 0.000 1.262 384 L HN 0.753 nan 8.230 nan 0.000 0.453 385 T N -0.581 113.996 114.554 0.037 0.000 2.870 385 T HA 0.636 4.967 4.350 -0.032 0.000 0.277 385 T C 1.148 175.862 174.700 0.023 0.000 1.000 385 T CA -0.080 62.034 62.100 0.024 0.000 0.982 385 T CB 1.748 70.628 68.868 0.020 0.000 1.249 385 T HN 0.381 nan 8.240 nan 0.000 0.589 386 A N 1.637 124.467 122.820 0.017 0.000 1.862 386 A HA -0.170 4.131 4.320 -0.032 0.000 0.214 386 A C 1.910 179.504 177.584 0.016 0.000 1.228 386 A CA 2.559 54.605 52.037 0.015 0.000 0.665 386 A CB -1.829 17.177 19.000 0.011 0.000 0.845 386 A HN 1.040 nan 8.150 nan 0.000 0.459 387 D N -0.214 120.194 120.400 0.014 0.000 2.172 387 D HA -0.160 4.461 4.640 -0.032 0.000 0.196 387 D C 1.537 177.849 176.300 0.020 0.000 0.999 387 D CA 1.597 55.609 54.000 0.019 0.000 0.856 387 D CB -1.084 39.724 40.800 0.012 0.000 0.934 387 D HN 0.190 nan 8.370 nan 0.000 0.453 388 V N 0.219 120.131 119.914 -0.003 0.000 2.282 388 V HA -0.316 3.785 4.120 -0.032 0.000 0.249 388 V C 2.645 178.748 176.094 0.015 0.000 1.057 388 V CA 2.117 64.396 62.300 -0.034 0.000 1.032 388 V CB -0.555 31.265 31.823 -0.004 0.000 0.645 388 V HN 0.236 nan 8.190 nan 0.000 0.447 389 M N 0.492 120.112 119.600 0.033 0.000 2.099 389 M HA -0.152 4.308 4.480 -0.032 0.000 0.262 389 M C 2.461 178.760 176.300 -0.002 0.000 1.067 389 M CA 2.180 57.499 55.300 0.031 0.000 1.124 389 M CB -0.390 32.234 32.600 0.039 0.000 1.353 389 M HN 0.587 nan 8.290 nan 0.000 0.410 390 S N -0.566 115.138 115.700 0.007 0.000 2.419 390 S HA -0.209 4.242 4.470 -0.032 0.000 0.233 390 S C 1.740 176.327 174.600 -0.021 0.000 1.016 390 S CA 1.070 59.263 58.200 -0.011 0.000 0.974 390 S CB -0.957 62.246 63.200 0.004 0.000 0.786 390 S HN 0.577 nan 8.310 nan 0.000 0.492 391 Y N 2.866 123.098 120.300 -0.114 0.000 2.109 391 Y HA 0.010 4.541 4.550 -0.032 0.000 0.285 391 Y C 2.149 177.937 175.900 -0.186 0.000 1.131 391 Y CA 1.465 59.481 58.100 -0.139 0.000 1.121 391 Y CB -0.408 37.924 38.460 -0.213 0.000 0.987 391 Y HN 0.140 nan 8.280 nan 0.000 0.495 392 I N 0.567 121.066 120.570 -0.119 0.000 2.335 392 I HA -0.313 3.838 4.170 -0.032 0.000 0.251 392 I C 2.266 178.178 176.117 -0.342 0.000 1.129 392 I CA 1.758 62.879 61.300 -0.299 0.000 1.402 392 I CB -0.966 36.901 38.000 -0.223 0.000 1.069 392 I HN 0.380 nan 8.210 nan 0.000 0.424 393 Q N 1.531 121.196 119.800 -0.225 0.000 2.030 393 Q HA -0.168 4.153 4.340 -0.032 0.000 0.204 393 Q C 2.357 178.224 176.000 -0.221 0.000 0.986 393 Q CA 2.556 58.245 55.803 -0.191 0.000 0.843 393 Q CB -0.169 28.500 28.738 -0.115 0.000 0.904 393 Q HN 0.401 nan 8.270 nan 0.000 0.420 394 S N -0.160 115.397 115.700 -0.238 0.000 2.368 394 S HA -0.136 4.314 4.470 -0.032 0.000 0.224 394 S C 1.798 176.234 174.600 -0.273 0.000 1.029 394 S CA 1.321 59.394 58.200 -0.211 0.000 0.988 394 S CB -0.372 62.715 63.200 -0.187 0.000 0.838 394 S HN 0.530 nan 8.310 nan 0.000 0.462 395 M N 1.119 120.422 119.600 -0.495 0.000 2.067 395 M HA -0.054 4.407 4.480 -0.032 0.000 0.260 395 M C 0.381 176.294 176.300 -0.645 0.000 1.069 395 M CA 1.558 56.363 55.300 -0.825 0.000 1.117 395 M CB 0.081 32.050 32.600 -1.052 0.000 1.334 395 M HN 0.255 nan 8.290 nan 0.000 0.407 396 N N -0.304 118.093 118.700 -0.506 0.000 3.151 396 N HA 0.040 4.761 4.740 -0.032 0.000 0.219 396 N C 0.453 175.774 175.510 -0.315 0.000 1.434 396 N CA 0.334 53.163 53.050 -0.367 0.000 0.767 396 N CB 0.723 38.991 38.487 -0.366 0.000 1.564 396 N HN 0.319 nan 8.380 nan 0.000 0.612 397 S N 0.623 116.178 115.700 -0.241 0.000 2.399 397 S HA -0.316 4.135 4.470 -0.032 0.000 0.235 397 S C 1.968 176.439 174.600 -0.215 0.000 1.063 397 S CA 2.110 60.186 58.200 -0.207 0.000 1.070 397 S CB -0.686 62.427 63.200 -0.144 0.000 0.904 397 S HN 0.642 nan 8.310 nan 0.000 0.456 398 S N 2.434 118.035 115.700 -0.165 0.000 2.420 398 S HA -0.060 4.391 4.470 -0.032 0.000 0.237 398 S C 1.776 176.209 174.600 -0.280 0.000 1.023 398 S CA 1.332 59.464 58.200 -0.114 0.000 0.991 398 S CB -1.016 62.210 63.200 0.044 0.000 0.792 398 S HN 0.653 nan 8.310 nan 0.000 0.488 399 I N 1.280 121.567 120.570 -0.470 0.000 2.179 399 I HA -0.152 3.999 4.170 -0.032 0.000 0.242 399 I C 2.430 177.922 176.117 -1.042 0.000 1.088 399 I CA 1.296 62.053 61.300 -0.906 0.000 1.357 399 I CB -0.456 36.969 38.000 -0.959 0.000 1.051 399 I HN 0.281 nan 8.210 nan 0.000 0.409 400 L N 0.287 121.111 121.223 -0.664 0.000 2.141 400 L HA -0.187 4.134 4.340 -0.032 0.000 0.209 400 L C 2.496 179.241 176.870 -0.209 0.000 1.094 400 L CA 1.208 55.820 54.840 -0.379 0.000 0.763 400 L CB -0.472 41.486 42.059 -0.169 0.000 0.908 400 L HN 0.271 nan 8.230 nan 0.000 0.437 401 E N 0.171 120.239 120.200 -0.219 0.000 2.038 401 E HA -0.245 4.086 4.350 -0.032 0.000 0.195 401 E C 1.734 178.288 176.600 -0.078 0.000 1.000 401 E CA 1.610 57.943 56.400 -0.112 0.000 0.803 401 E CB 0.005 29.647 29.700 -0.097 0.000 0.750 401 E HN 0.456 nan 8.360 nan 0.000 0.448 402 D N -0.210 120.096 120.400 -0.157 0.000 2.149 402 D HA -0.182 4.438 4.640 -0.032 0.000 0.198 402 D C 1.423 177.782 176.300 0.099 0.000 0.990 402 D CA 0.772 54.732 54.000 -0.066 0.000 0.839 402 D CB -0.314 40.396 40.800 -0.151 0.000 0.948 402 D HN 0.366 nan 8.370 nan 0.000 0.460 403 W N 1.356 122.627 121.300 -0.048 0.000 2.825 403 W HA 0.072 4.713 4.660 -0.033 0.000 0.243 403 W C 0.634 177.141 176.519 -0.019 0.000 1.293 403 W CA -0.117 57.210 57.345 -0.030 0.000 1.403 403 W CB -1.133 28.312 29.460 -0.025 0.000 1.134 403 W HN -0.058 nan 8.180 nan 0.000 0.666 439 K N 0.721 121.114 120.400 -0.011 0.000 2.292 439 K HA 0.428 4.729 4.320 -0.032 0.000 0.257 439 K C -1.591 174.983 176.600 -0.044 0.000 0.940 439 K CA -0.501 55.773 56.287 -0.022 0.000 0.811 439 K CB 1.231 33.711 32.500 -0.033 0.000 1.120 439 K HN 0.562 nan 8.250 nan 0.000 0.428 440 D N 3.789 124.165 120.400 -0.040 0.000 2.256 440 D HA 0.296 4.917 4.640 -0.032 0.000 0.240 440 D C -1.557 174.651 176.300 -0.153 0.000 1.062 440 D CA -2.195 51.755 54.000 -0.085 0.000 0.832 440 D CB 1.298 42.106 40.800 0.013 0.000 1.135 440 D HN 0.259 nan 8.370 nan 0.000 0.484 441 P HA -0.126 nan 4.420 nan 0.000 0.231 441 P C 0.018 177.121 177.300 -0.329 0.000 1.158 441 P CA 1.030 63.877 63.100 -0.421 0.000 0.763 441 P CB -0.070 31.245 31.700 -0.643 0.000 0.805 442 Y N -1.249 119.097 120.300 0.076 0.000 2.500 442 Y HA 0.190 4.721 4.550 -0.031 0.000 0.246 442 Y C 1.545 177.516 175.900 0.119 0.000 1.146 442 Y CA -0.630 57.564 58.100 0.157 0.000 1.230 442 Y CB -0.055 38.632 38.460 0.377 0.000 1.214 442 Y HN -0.151 nan 8.280 nan 0.000 0.526 443 D N 0.897 121.396 120.400 0.165 0.000 2.403 443 D HA -0.096 4.525 4.640 -0.032 0.000 0.227 443 D C 1.518 177.842 176.300 0.040 0.000 0.995 443 D CA 0.950 55.011 54.000 0.103 0.000 0.928 443 D CB 0.156 40.990 40.800 0.058 0.000 0.887 443 D HN 0.362 nan 8.370 nan 0.000 0.529 444 K N -0.379 120.037 120.400 0.027 0.000 2.308 444 K HA 0.134 4.434 4.320 -0.032 0.000 0.197 444 K C 0.876 177.424 176.600 -0.088 0.000 1.049 444 K CA 0.069 56.342 56.287 -0.022 0.000 0.991 444 K CB 0.834 33.327 32.500 -0.012 0.000 0.836 444 K HN 0.155 nan 8.250 nan 0.000 0.500 445 L N 1.856 122.985 121.223 -0.157 0.000 2.421 445 L HA 0.189 4.509 4.340 -0.032 0.000 0.263 445 L C 0.360 176.872 176.870 -0.596 0.000 1.122 445 L CA -0.718 53.882 54.840 -0.400 0.000 0.804 445 L CB 0.486 42.206 42.059 -0.566 0.000 1.150 445 L HN -0.229 nan 8.230 nan 0.000 0.457 446 K N 2.407 122.467 120.400 -0.567 0.000 2.258 446 K HA 0.528 4.828 4.320 -0.032 0.000 0.284 446 K C -0.933 175.363 176.600 -0.506 0.000 1.051 446 K CA 0.174 56.219 56.287 -0.403 0.000 0.923 446 K CB 0.889 33.267 32.500 -0.204 0.000 1.046 446 K HN 0.333 nan 8.250 nan 0.000 0.474 447 F N 0.211 120.186 119.950 0.041 0.000 2.650 447 F HA 0.321 4.829 4.527 -0.033 0.000 0.320 447 F C -0.258 175.609 175.800 0.112 0.000 1.091 447 F CA -1.231 56.809 58.000 0.067 0.000 0.962 447 F CB 1.630 40.676 39.000 0.076 0.000 1.363 447 F HN 0.385 nan 8.300 nan 0.000 0.482 448 W N 4.228 125.619 121.300 0.152 0.000 2.309 448 W HA 0.324 4.965 4.660 -0.032 0.000 0.332 448 W C -0.942 175.660 176.519 0.138 0.000 0.962 448 W CA -1.215 56.184 57.345 0.090 0.000 1.497 448 W CB 0.171 29.626 29.460 -0.009 0.000 1.308 448 W HN 0.394 nan 8.180 nan 0.000 0.384 449 N N 3.904 122.874 118.700 0.450 0.000 2.468 449 N HA 0.062 4.782 4.740 -0.032 0.000 0.265 449 N C -0.781 174.909 175.510 0.301 0.000 1.199 449 N CA 0.288 53.508 53.050 0.284 0.000 0.928 449 N CB 1.794 40.391 38.487 0.184 0.000 1.059 449 N HN 0.056 nan 8.380 nan 0.000 0.467 450 V N 2.393 122.394 119.914 0.146 0.000 2.349 450 V HA 0.077 4.178 4.120 -0.032 0.000 0.284 450 V C 0.062 176.169 176.094 0.021 0.000 1.014 450 V CA -0.900 61.446 62.300 0.077 0.000 0.826 450 V CB 1.563 33.365 31.823 -0.035 0.000 1.009 450 V HN 0.544 nan 8.190 nan 0.000 0.431 451 D N 4.877 125.303 120.400 0.043 0.000 2.295 451 D HA 0.297 4.917 4.640 -0.032 0.000 0.248 451 D C 0.353 176.665 176.300 0.020 0.000 1.154 451 D CA -0.104 53.908 54.000 0.019 0.000 0.857 451 D CB 1.654 42.476 40.800 0.036 0.000 1.117 451 D HN 0.483 nan 8.370 nan 0.000 0.468 452 L N 3.765 124.990 121.223 0.004 0.000 2.857 452 L HA 0.164 4.484 4.340 -0.032 0.000 0.249 452 L C 1.925 178.841 176.870 0.077 0.000 1.172 452 L CA -0.235 54.640 54.840 0.058 0.000 0.980 452 L CB 0.282 42.384 42.059 0.072 0.000 1.299 452 L HN 0.192 nan 8.230 nan 0.000 0.535 453 K N 0.625 121.015 120.400 -0.016 0.000 2.281 453 K HA -0.109 4.191 4.320 -0.032 0.000 0.203 453 K C 0.773 177.380 176.600 0.012 0.000 1.046 453 K CA 0.920 57.156 56.287 -0.085 0.000 0.938 453 K CB 0.169 32.630 32.500 -0.065 0.000 0.737 453 K HN 0.231 nan 8.250 nan 0.000 0.458 454 E N 0.164 120.415 120.200 0.084 0.000 2.569 454 E HA 0.070 4.401 4.350 -0.032 0.000 0.205 454 E C 0.335 177.037 176.600 0.170 0.000 1.006 454 E CA 0.130 56.609 56.400 0.131 0.000 0.985 454 E CB 0.751 30.514 29.700 0.105 0.000 1.060 454 E HN 0.173 nan 8.360 nan 0.000 0.460 455 K N -0.054 120.474 120.400 0.214 0.000 2.438 455 K HA 0.196 4.497 4.320 -0.032 0.000 0.206 455 K C 0.247 176.984 176.600 0.229 0.000 1.081 455 K CA -0.296 56.107 56.287 0.195 0.000 1.053 455 K CB 0.659 33.230 32.500 0.117 0.000 0.908 455 K HN -0.048 nan 8.250 nan 0.000 0.556 456 F N 1.981 121.959 119.950 0.047 0.000 2.518 456 F HA 0.134 4.642 4.527 -0.032 0.000 0.359 456 F C 0.981 176.948 175.800 0.278 0.000 1.118 456 F CA 0.146 58.219 58.000 0.121 0.000 1.287 456 F CB 0.933 39.941 39.000 0.013 0.000 1.132 456 F HN -0.232 nan 8.300 nan 0.000 0.587 457 S N 3.203 119.116 115.700 0.354 0.000 2.546 457 S HA 0.500 4.950 4.470 -0.032 0.000 0.274 457 S C 0.304 174.933 174.600 0.048 0.000 1.121 457 S CA -0.718 57.615 58.200 0.222 0.000 0.887 457 S CB 1.064 64.335 63.200 0.118 0.000 1.094 457 S HN 0.658 nan 8.310 nan 0.000 0.474 458 L N 1.583 122.764 121.223 -0.070 0.000 2.307 458 L HA 0.163 4.484 4.340 -0.032 0.000 0.211 458 L C -0.046 176.787 176.870 -0.062 0.000 1.099 458 L CA 0.566 55.249 54.840 -0.261 0.000 0.816 458 L CB -0.073 41.830 42.059 -0.261 0.000 0.952 458 L HN 0.689 nan 8.230 nan 0.000 0.455 459 D N 0.191 120.614 120.400 0.039 0.000 2.441 459 D HA 0.106 4.727 4.640 -0.032 0.000 0.221 459 D C 1.175 177.560 176.300 0.142 0.000 1.156 459 D CA -0.190 53.858 54.000 0.079 0.000 0.896 459 D CB 0.439 41.281 40.800 0.069 0.000 1.028 459 D HN 0.060 nan 8.370 nan 0.000 0.509 460 L N 0.567 121.866 121.223 0.127 0.000 2.046 460 L HA -0.163 4.157 4.340 -0.032 0.000 0.208 460 L C 1.910 178.872 176.870 0.154 0.000 1.077 460 L CA 1.149 56.085 54.840 0.160 0.000 0.747 460 L CB -0.453 41.713 42.059 0.178 0.000 0.896 460 L HN 0.330 nan 8.230 nan 0.000 0.432 461 D N 0.156 120.612 120.400 0.094 0.000 2.220 461 D HA -0.226 4.395 4.640 -0.032 0.000 0.198 461 D C 2.164 178.457 176.300 -0.011 0.000 1.001 461 D CA 1.253 55.277 54.000 0.040 0.000 0.875 461 D CB 0.053 40.863 40.800 0.017 0.000 0.921 461 D HN 0.292 nan 8.370 nan 0.000 0.454 462 Q N -1.092 118.684 119.800 -0.040 0.000 2.435 462 Q HA -0.044 4.277 4.340 -0.032 0.000 0.207 462 Q C -0.143 175.518 176.000 -0.565 0.000 0.956 462 Q CA 0.523 56.152 55.803 -0.290 0.000 0.917 462 Q CB 0.153 28.657 28.738 -0.390 0.000 0.997 462 Q HN 0.452 nan 8.270 nan 0.000 0.497 463 Y N -0.253 119.936 120.300 -0.185 0.000 2.524 463 Y HA 0.225 4.755 4.550 -0.033 0.000 0.344 463 Y C -1.486 174.360 175.900 -0.090 0.000 1.012 463 Y CA -2.647 55.310 58.100 -0.237 0.000 1.068 463 Y CB 1.038 39.079 38.460 -0.699 0.000 1.249 463 Y HN -0.185 nan 8.280 nan 0.000 0.468 464 P HA -0.252 nan 4.420 nan 0.000 0.211 464 P C 1.748 179.126 177.300 0.130 0.000 1.181 464 P CA 1.690 64.840 63.100 0.083 0.000 0.929 464 P CB 0.531 32.267 31.700 0.061 0.000 0.789 465 L N -0.608 120.715 121.223 0.168 0.000 2.081 465 L HA -0.140 4.180 4.340 -0.032 0.000 0.212 465 L C 2.697 179.737 176.870 0.284 0.000 1.080 465 L CA 2.055 57.004 54.840 0.182 0.000 0.754 465 L CB -1.333 40.782 42.059 0.093 0.000 0.893 465 L HN 0.065 nan 8.230 nan 0.000 0.433 466 G N -0.215 108.760 108.800 0.291 0.000 2.491 466 G HA2 -0.326 3.615 3.960 -0.032 0.000 0.218 466 G HA3 -0.326 3.615 3.960 -0.032 0.000 0.218 466 G C 1.546 176.585 174.900 0.231 0.000 1.180 466 G CA 1.035 46.291 45.100 0.260 0.000 0.774 466 G HN 0.362 nan 8.290 nan 0.000 0.562 467 R N 0.441 121.033 120.500 0.153 0.000 2.070 467 R HA 0.008 4.329 4.340 -0.032 0.000 0.233 467 R C 2.676 179.034 176.300 0.096 0.000 1.137 467 R CA 1.510 57.665 56.100 0.091 0.000 0.945 467 R CB -0.366 29.965 30.300 0.050 0.000 0.845 467 R HN 0.277 nan 8.270 nan 0.000 0.430 468 K N -0.056 120.438 120.400 0.156 0.000 2.127 468 K HA -0.222 4.079 4.320 -0.032 0.000 0.208 468 K C 1.936 178.632 176.600 0.160 0.000 1.047 468 K CA 1.688 58.095 56.287 0.200 0.000 0.927 468 K CB -0.328 32.361 32.500 0.316 0.000 0.716 468 K HN 0.095 nan 8.250 nan 0.000 0.450 469 F N 1.741 121.727 119.950 0.060 0.000 2.075 469 F HA -0.161 4.346 4.527 -0.033 0.000 0.297 469 F C 1.802 177.386 175.800 -0.361 0.000 1.113 469 F CA 1.311 59.137 58.000 -0.290 0.000 1.218 469 F CB -0.387 38.548 39.000 -0.109 0.000 0.984 469 F HN -0.118 nan 8.300 nan 0.000 0.472 470 L N -0.558 120.504 121.223 -0.269 0.000 2.042 470 L HA -0.264 4.057 4.340 -0.032 0.000 0.210 470 L C 2.372 179.027 176.870 -0.359 0.000 1.076 470 L CA 1.242 55.873 54.840 -0.348 0.000 0.749 470 L CB -0.968 41.026 42.059 -0.108 0.000 0.893 470 L HN 0.059 nan 8.230 nan 0.000 0.432 471 V N -0.407 119.359 119.914 -0.247 0.000 2.220 471 V HA -0.341 3.759 4.120 -0.032 0.000 0.246 471 V C 2.519 178.435 176.094 -0.298 0.000 1.049 471 V CA 2.152 64.329 62.300 -0.205 0.000 1.003 471 V CB -0.770 30.987 31.823 -0.110 0.000 0.634 471 V HN 0.576 nan 8.190 nan 0.000 0.444 472 Q N 0.461 120.023 119.800 -0.397 0.000 2.152 472 Q HA -0.270 4.051 4.340 -0.032 0.000 0.206 472 Q C 2.112 177.782 176.000 -0.549 0.000 0.985 472 Q CA 2.527 58.032 55.803 -0.498 0.000 0.863 472 Q CB -0.334 27.917 28.738 -0.811 0.000 0.904 472 Q HN 0.628 nan 8.270 nan 0.000 0.422 473 A N -0.040 122.357 122.820 -0.706 0.000 2.014 473 A HA 0.282 4.583 4.320 -0.032 0.000 0.218 473 A C 1.138 178.503 177.584 -0.365 0.000 1.163 473 A CA 1.557 53.226 52.037 -0.614 0.000 0.652 473 A CB -0.549 17.950 19.000 -0.836 0.000 0.808 473 A HN 0.709 nan 8.150 nan 0.000 0.449 474 G N 0.000 108.610 108.800 -0.317 0.000 5.446 474 G HA2 0.000 3.941 3.960 -0.032 0.000 0.244 474 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 474 G CA 0.000 44.978 45.100 -0.203 0.000 0.502 474 G HN 0.000 nan 8.290 nan 0.000 0.925