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 1wu7_1_A DATA FIRST_RESID 3 DATA SEQUENCE RLQIEKIRGF RDFYPEDXDV EKFIFKTAEE AAEAFGFRRI DFPSLEYLDL DATA SEQUENCE YRIKSGEELL QQTYSFVDKG GREVTLIPEA TPSTVRXVTS RKDLQRPLRW DATA SEQUENCE YSFPKVWRYE EPQAGRYREH YQFNADIFGS DSPEADAEVI ALASSILDRL DATA SEQUENCE GLQDIYEIRI NSRKIXEEII GGXTSSDPFS VFSIIDRYHK ISREEFVDQL DATA SEQUENCE RSAGIGEDGV SXIADLCSGT RGIDEXARIT GKSSEEIARX AAVEDLLASY DATA SEQUENCE GVKNVRYDFS IVRGLSYYTG IVFEAYDRSG QFRAILGGGR YDNLASLXSG DATA SEQUENCE ESVPAVGFGX GDAVISLLLK RENVQIPREK KSVYICRVGK INSSIXNEYS DATA SEQUENCE RKLRERGXNV TVEIXERGLS AQLKYASAIG ADFAVIFGER DLERGVVTIR DATA SEQUENCE NXYTGSQENV GLDSVVEHLI SQAT 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.305 176.300 0.008 0.000 0.893 3 R CA 0.000 56.104 56.100 0.006 0.000 0.921 3 R CB 0.000 30.304 30.300 0.007 0.000 0.687 4 L N 0.857 122.084 121.223 0.007 0.000 2.358 4 L HA 0.705 5.045 4.340 -0.000 0.000 0.268 4 L C -0.044 176.831 176.870 0.009 0.000 1.032 4 L CA -0.505 54.340 54.840 0.008 0.000 0.805 4 L CB 1.331 43.395 42.059 0.007 0.000 1.253 4 L HN 0.479 nan 8.230 nan 0.000 0.452 5 Q N 0.567 120.373 119.800 0.011 0.000 2.423 5 Q HA 0.597 4.937 4.340 -0.000 0.000 0.278 5 Q C -1.277 174.729 176.000 0.009 0.000 1.097 5 Q CA -0.726 55.084 55.803 0.011 0.000 0.809 5 Q CB 3.129 31.877 28.738 0.016 0.000 1.391 5 Q HN 0.509 nan 8.270 nan 0.000 0.428 6 I N 2.783 123.356 120.570 0.005 0.000 2.337 6 I HA 0.078 4.248 4.170 -0.000 0.000 0.291 6 I C 0.366 176.485 176.117 0.003 0.000 1.046 6 I CA -0.247 61.054 61.300 0.001 0.000 1.324 6 I CB 0.570 38.566 38.000 -0.007 0.000 1.409 6 I HN 0.375 nan 8.210 nan 0.000 0.494 7 E N 6.778 126.984 120.200 0.010 0.000 2.371 7 E HA 0.140 4.490 4.350 -0.000 0.000 0.257 7 E C -0.135 176.468 176.600 0.005 0.000 1.134 7 E CA -0.509 55.901 56.400 0.016 0.000 0.919 7 E CB 0.675 30.392 29.700 0.028 0.000 1.025 7 E HN 0.473 nan 8.360 nan 0.000 0.438 8 K N 0.538 120.944 120.400 0.010 0.000 2.219 8 K HA 0.267 4.587 4.320 -0.000 0.000 0.258 8 K C 0.346 176.948 176.600 0.005 0.000 1.008 8 K CA -0.483 55.794 56.287 -0.016 0.000 0.928 8 K CB 0.334 32.837 32.500 0.006 0.000 0.983 8 K HN 0.321 nan 8.250 nan 0.000 0.484 9 I N 2.607 123.137 120.570 -0.066 0.000 2.775 9 I HA -0.095 4.075 4.170 -0.000 0.000 0.290 9 I C 1.096 177.351 176.117 0.230 0.000 1.203 9 I CA -0.125 61.189 61.300 0.022 0.000 1.433 9 I CB 0.128 38.032 38.000 -0.160 0.000 1.354 9 I HN 0.688 nan 8.210 nan 0.000 0.579 10 R N 5.101 125.729 120.500 0.214 0.000 2.623 10 R HA 0.274 4.614 4.340 -0.000 0.000 0.271 10 R C 0.810 177.300 176.300 0.316 0.000 1.043 10 R CA 0.359 56.585 56.100 0.211 0.000 1.083 10 R CB 0.117 30.492 30.300 0.125 0.000 0.974 10 R HN 0.986 nan 8.270 nan 0.000 0.436 11 G N 1.682 110.633 108.800 0.253 0.000 2.234 11 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.235 11 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.235 11 G C -0.191 174.815 174.900 0.177 0.000 0.997 11 G CA -0.136 45.074 45.100 0.185 0.000 0.623 11 G HN 0.548 nan 8.290 nan 0.000 0.514 12 F N 0.962 121.014 119.950 0.169 0.000 2.440 12 F HA 0.804 5.331 4.527 -0.000 0.000 0.328 12 F C 1.108 176.928 175.800 0.034 0.000 1.070 12 F CA -0.856 57.219 58.000 0.125 0.000 1.011 12 F CB 1.224 40.285 39.000 0.102 0.000 1.226 12 F HN -0.076 nan 8.300 nan 0.000 0.491 13 R N 0.531 121.076 120.500 0.075 0.000 2.778 13 R HA 0.404 4.744 4.340 -0.000 0.000 0.277 13 R C -1.581 174.545 176.300 -0.292 0.000 0.977 13 R CA -1.095 54.859 56.100 -0.244 0.000 0.950 13 R CB 1.588 31.453 30.300 -0.725 0.000 1.165 13 R HN 0.483 nan 8.270 nan 0.000 0.474 14 D N 0.862 121.042 120.400 -0.367 0.000 2.198 14 D HA 0.325 4.965 4.640 -0.000 0.000 0.247 14 D C -0.988 174.983 176.300 -0.549 0.000 1.010 14 D CA -0.079 53.731 54.000 -0.316 0.000 0.880 14 D CB 1.331 41.961 40.800 -0.284 0.000 1.209 14 D HN 0.225 nan 8.370 nan 0.000 0.451 15 F N 1.740 121.571 119.950 -0.199 0.000 2.430 15 F HA 0.281 4.808 4.527 -0.000 0.000 0.362 15 F C -0.028 175.654 175.800 -0.198 0.000 1.103 15 F CA -0.861 57.069 58.000 -0.115 0.000 1.045 15 F CB 0.532 39.515 39.000 -0.029 0.000 1.276 15 F HN 0.176 nan 8.300 nan 0.000 0.444 16 Y N 3.455 123.828 120.300 0.121 0.000 2.281 16 Y HA 0.211 4.761 4.550 -0.000 0.000 0.337 16 Y C -1.123 174.824 175.900 0.078 0.000 1.304 16 Y CA -1.570 56.578 58.100 0.079 0.000 1.465 16 Y CB 0.058 38.539 38.460 0.035 0.000 1.350 16 Y HN 0.346 nan 8.280 nan 0.000 0.575 17 P HA -0.276 nan 4.420 nan 0.000 0.217 17 P C 1.249 178.606 177.300 0.094 0.000 1.162 17 P CA 2.442 65.612 63.100 0.118 0.000 0.901 17 P CB 0.161 31.917 31.700 0.094 0.000 0.793 18 E N -0.271 119.989 120.200 0.100 0.000 2.110 18 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 18 E C 0.564 177.209 176.600 0.075 0.000 0.988 18 E CA 1.157 57.593 56.400 0.060 0.000 0.804 18 E CB -1.385 28.339 29.700 0.040 0.000 0.745 18 E HN 0.278 nan 8.360 nan 0.000 0.458 22 V N 1.961 121.854 119.914 -0.036 0.000 2.346 22 V HA -0.084 4.036 4.120 -0.000 0.000 0.244 22 V C 2.318 178.343 176.094 -0.114 0.000 1.037 22 V CA 1.473 63.762 62.300 -0.018 0.000 1.029 22 V CB -0.175 31.651 31.823 0.006 0.000 0.663 22 V HN 0.097 nan 8.190 nan 0.000 0.454 23 E N 0.639 120.673 120.200 -0.276 0.000 2.077 23 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 23 E C 2.240 178.181 176.600 -1.099 0.000 0.989 23 E CA 1.243 57.204 56.400 -0.732 0.000 0.800 23 E CB -0.232 28.965 29.700 -0.837 0.000 0.746 23 E HN 0.563 nan 8.360 nan 0.000 0.452 24 K N -0.020 120.017 120.400 -0.606 0.000 2.063 24 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 24 K C 2.034 178.540 176.600 -0.157 0.000 1.048 24 K CA 1.210 57.292 56.287 -0.341 0.000 0.928 24 K CB -0.320 32.118 32.500 -0.104 0.000 0.713 24 K HN 0.042 nan 8.250 nan 0.000 0.442 25 F N 1.677 121.488 119.950 -0.232 0.000 2.171 25 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 25 F C 1.694 177.419 175.800 -0.126 0.000 1.090 25 F CA 1.184 59.104 58.000 -0.134 0.000 1.293 25 F CB -0.143 38.791 39.000 -0.110 0.000 1.013 25 F HN -0.086 nan 8.300 nan 0.000 0.486 26 I N -0.923 119.460 120.570 -0.312 0.000 2.202 26 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 26 I C 2.254 178.332 176.117 -0.066 0.000 1.091 26 I CA 0.951 62.073 61.300 -0.297 0.000 1.368 26 I CB -0.653 37.231 38.000 -0.194 0.000 1.058 26 I HN 0.029 nan 8.210 nan 0.000 0.410 27 F N 1.349 121.207 119.950 -0.154 0.000 2.051 27 F HA -0.220 4.307 4.527 -0.000 0.000 0.296 27 F C 2.584 178.360 175.800 -0.040 0.000 1.122 27 F CA 1.298 59.224 58.000 -0.123 0.000 1.201 27 F CB -1.294 37.505 39.000 -0.335 0.000 0.978 27 F HN -0.006 nan 8.300 nan 0.000 0.472 28 K N -0.062 120.404 120.400 0.109 0.000 2.044 28 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 28 K C 1.994 178.561 176.600 -0.056 0.000 1.049 28 K CA 2.220 58.530 56.287 0.039 0.000 0.927 28 K CB -0.412 32.112 32.500 0.039 0.000 0.713 28 K HN 0.231 nan 8.250 nan 0.000 0.443 29 T N 0.738 115.158 114.554 -0.223 0.000 2.708 29 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 29 T C 1.875 176.427 174.700 -0.247 0.000 1.037 29 T CA 1.401 63.316 62.100 -0.308 0.000 1.146 29 T CB -0.317 68.177 68.868 -0.624 0.000 0.865 29 T HN 0.447 nan 8.240 nan 0.000 0.435 30 A N 1.457 124.131 122.820 -0.243 0.000 1.877 30 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 30 A C 2.207 179.623 177.584 -0.281 0.000 1.186 30 A CA 1.788 53.580 52.037 -0.408 0.000 0.620 30 A CB -0.611 18.066 19.000 -0.539 0.000 0.822 30 A HN 0.543 nan 8.150 nan 0.000 0.443 31 E N -0.219 119.949 120.200 -0.054 0.000 2.051 31 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 31 E C 2.065 178.600 176.600 -0.107 0.000 0.991 31 E CA 1.508 57.865 56.400 -0.071 0.000 0.799 31 E CB -0.166 29.650 29.700 0.193 0.000 0.748 31 E HN 0.733 nan 8.360 nan 0.000 0.449 32 E N 0.368 120.546 120.200 -0.037 0.000 2.110 32 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 32 E C 2.094 178.692 176.600 -0.003 0.000 0.988 32 E CA 0.842 57.243 56.400 0.001 0.000 0.804 32 E CB -0.126 29.582 29.700 0.013 0.000 0.745 32 E HN 0.237 nan 8.360 nan 0.000 0.458 33 A N 1.762 124.547 122.820 -0.060 0.000 1.877 33 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 33 A C 2.440 180.030 177.584 0.010 0.000 1.186 33 A CA 1.682 53.711 52.037 -0.014 0.000 0.620 33 A CB -0.707 18.217 19.000 -0.126 0.000 0.822 33 A HN 0.286 nan 8.150 nan 0.000 0.443 34 A N 0.107 122.816 122.820 -0.186 0.000 1.865 34 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 34 A C 1.903 179.537 177.584 0.084 0.000 1.191 34 A CA 1.739 53.621 52.037 -0.257 0.000 0.623 34 A CB -0.690 17.907 19.000 -0.671 0.000 0.826 34 A HN 0.645 nan 8.150 nan 0.000 0.444 35 E N -0.261 119.971 120.200 0.054 0.000 2.204 35 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 35 E C 2.138 178.874 176.600 0.228 0.000 0.990 35 E CA 0.786 57.313 56.400 0.212 0.000 0.821 35 E CB -0.287 29.522 29.700 0.181 0.000 0.750 35 E HN 0.633 nan 8.360 nan 0.000 0.477 36 A N 0.487 123.431 122.820 0.207 0.000 2.067 36 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 36 A C 1.553 179.241 177.584 0.173 0.000 1.158 36 A CA 0.750 52.887 52.037 0.167 0.000 0.661 36 A CB -0.412 18.674 19.000 0.142 0.000 0.801 36 A HN 0.179 nan 8.150 nan 0.000 0.452 37 F N -0.880 119.173 119.950 0.172 0.000 2.732 37 F HA 0.332 4.859 4.527 -0.000 0.000 0.303 37 F C 1.781 177.781 175.800 0.333 0.000 1.110 37 F CA 0.749 58.906 58.000 0.261 0.000 1.355 37 F CB 0.467 39.654 39.000 0.312 0.000 1.081 37 F HN 0.374 nan 8.300 nan 0.000 0.565 38 G N -0.249 108.794 108.800 0.405 0.000 2.176 38 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.253 38 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.253 38 G C 0.254 175.336 174.900 0.303 0.000 0.979 38 G CA -0.531 44.734 45.100 0.274 0.000 0.641 38 G HN 0.131 nan 8.290 nan 0.000 0.530 39 F N 1.286 121.393 119.950 0.260 0.000 2.450 39 F HA 0.606 5.133 4.527 0.000 0.000 0.339 39 F C 1.455 177.505 175.800 0.417 0.000 1.146 39 F CA -0.010 58.188 58.000 0.329 0.000 1.267 39 F CB 0.606 39.793 39.000 0.312 0.000 1.178 39 F HN -0.013 nan 8.300 nan 0.000 0.585 40 R N 1.421 122.278 120.500 0.595 0.000 2.599 40 R HA 0.430 4.769 4.340 -0.000 0.000 0.295 40 R C -0.590 175.768 176.300 0.096 0.000 0.963 40 R CA -1.230 55.101 56.100 0.384 0.000 0.883 40 R CB 2.216 32.662 30.300 0.243 0.000 1.171 40 R HN 0.565 nan 8.270 nan 0.000 0.450 41 R N 3.094 123.470 120.500 -0.207 0.000 2.590 41 R HA 0.279 4.619 4.340 -0.000 0.000 0.274 41 R C -0.084 175.910 176.300 -0.511 0.000 1.061 41 R CA 0.105 55.738 56.100 -0.779 0.000 1.081 41 R CB 0.399 30.325 30.300 -0.624 0.000 0.984 41 R HN 0.669 nan 8.270 nan 0.000 0.448 42 I N -1.207 119.034 120.570 -0.549 0.000 3.174 42 I HA 0.664 4.834 4.170 -0.000 0.000 0.313 42 I C -1.386 174.454 176.117 -0.463 0.000 1.155 42 I CA -1.095 59.918 61.300 -0.478 0.000 0.977 42 I CB 2.575 40.240 38.000 -0.558 0.000 1.248 42 I HN 0.512 nan 8.210 nan 0.000 0.453 43 D N 0.930 121.058 120.400 -0.453 0.000 2.596 43 D HA 0.764 5.403 4.640 -0.000 0.000 0.262 43 D C -1.552 174.432 176.300 -0.527 0.000 1.210 43 D CA -0.126 53.443 54.000 -0.718 0.000 0.873 43 D CB 2.476 42.987 40.800 -0.483 0.000 1.408 43 D HN 0.565 nan 8.370 nan 0.000 0.441 44 F N -1.951 117.960 119.950 -0.065 0.000 2.779 44 F HA 0.692 5.219 4.527 -0.000 0.000 0.316 44 F C -2.603 173.195 175.800 -0.003 0.000 1.164 44 F CA -2.047 55.930 58.000 -0.039 0.000 0.924 44 F CB -0.710 38.276 39.000 -0.023 0.000 1.348 44 F HN 0.010 nan 8.300 nan 0.000 0.467 45 P HA 0.217 nan 4.420 nan 0.000 0.267 45 P C 0.155 177.604 177.300 0.249 0.000 1.200 45 P CA 0.033 63.232 63.100 0.164 0.000 0.772 45 P CB 0.846 32.601 31.700 0.091 0.000 0.855 46 S N 0.340 116.150 115.700 0.183 0.000 2.528 46 S HA 0.091 4.561 4.470 -0.000 0.000 0.219 46 S C 0.408 175.094 174.600 0.143 0.000 0.985 46 S CA 0.153 58.513 58.200 0.267 0.000 0.914 46 S CB -0.278 63.066 63.200 0.239 0.000 0.776 46 S HN 0.275 nan 8.310 nan 0.000 0.526 47 L N 2.061 123.321 121.223 0.062 0.000 2.362 47 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 47 L C -0.840 176.011 176.870 -0.031 0.000 0.998 47 L CA 0.028 54.861 54.840 -0.012 0.000 0.820 47 L CB 1.430 43.452 42.059 -0.062 0.000 1.270 47 L HN -0.115 nan 8.230 nan 0.000 0.415 48 E N 2.783 122.969 120.200 -0.024 0.000 2.429 48 E HA 0.267 4.617 4.350 -0.000 0.000 0.276 48 E C -1.571 174.986 176.600 -0.072 0.000 0.953 48 E CA -0.783 55.590 56.400 -0.045 0.000 0.787 48 E CB 1.681 31.452 29.700 0.118 0.000 1.307 48 E HN 0.307 nan 8.360 nan 0.000 0.458 49 Y N 1.101 121.408 120.300 0.011 0.000 2.526 49 Y HA -0.067 4.483 4.550 -0.000 0.000 0.330 49 Y C 1.551 177.484 175.900 0.055 0.000 1.156 49 Y CA 0.073 58.164 58.100 -0.014 0.000 1.419 49 Y CB 0.309 38.748 38.460 -0.034 0.000 1.250 49 Y HN 0.476 nan 8.280 nan 0.000 0.540 50 L N 2.126 123.477 121.223 0.213 0.000 2.187 50 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 50 L C 1.517 178.512 176.870 0.209 0.000 1.100 50 L CA 1.700 56.675 54.840 0.224 0.000 0.765 50 L CB -0.559 41.556 42.059 0.094 0.000 0.904 50 L HN 0.650 nan 8.230 nan 0.000 0.437 51 D N -0.842 119.634 120.400 0.126 0.000 2.265 51 D HA -0.192 4.448 4.640 -0.000 0.000 0.208 51 D C 2.128 178.427 176.300 -0.002 0.000 0.977 51 D CA 0.924 54.951 54.000 0.045 0.000 0.871 51 D CB -0.066 40.725 40.800 -0.014 0.000 0.925 51 D HN 0.319 nan 8.370 nan 0.000 0.485 52 L N -0.321 120.873 121.223 -0.049 0.000 2.191 52 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 52 L C 1.386 177.989 176.870 -0.446 0.000 1.103 52 L CA 1.552 56.224 54.840 -0.280 0.000 0.769 52 L CB -0.401 41.392 42.059 -0.442 0.000 0.908 52 L HN 0.062 nan 8.230 nan 0.000 0.438 53 Y N -1.569 118.731 120.300 -0.001 0.000 2.500 53 Y HA 0.150 4.700 4.550 -0.000 0.000 0.270 53 Y C 2.346 178.234 175.900 -0.021 0.000 1.134 53 Y CA 0.035 58.125 58.100 -0.017 0.000 1.293 53 Y CB -0.220 38.231 38.460 -0.016 0.000 1.063 53 Y HN 0.032 nan 8.280 nan 0.000 0.534 54 R N -0.205 120.342 120.500 0.077 0.000 2.148 54 R HA -0.125 4.215 4.340 -0.000 0.000 0.227 54 R C 1.688 177.999 176.300 0.018 0.000 1.103 54 R CA 0.886 57.014 56.100 0.045 0.000 0.983 54 R CB -0.199 30.119 30.300 0.029 0.000 0.874 54 R HN 0.293 nan 8.270 nan 0.000 0.451 55 I N 1.995 122.565 120.570 0.001 0.000 2.142 55 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 55 I C 2.139 178.266 176.117 0.017 0.000 1.078 55 I CA 1.784 63.086 61.300 0.004 0.000 1.343 55 I CB -0.594 37.405 38.000 -0.003 0.000 1.046 55 I HN 0.218 nan 8.210 nan 0.000 0.405 56 K N 0.281 120.687 120.400 0.009 0.000 2.393 56 K HA 0.079 4.399 4.320 -0.000 0.000 0.193 56 K C 0.381 176.939 176.600 -0.069 0.000 1.026 56 K CA 0.087 56.362 56.287 -0.020 0.000 1.064 56 K CB 0.122 32.578 32.500 -0.075 0.000 0.833 56 K HN 0.294 nan 8.250 nan 0.000 0.521 57 S N -0.429 115.258 115.700 -0.022 0.000 2.549 57 S HA 0.659 5.129 4.470 -0.000 0.000 0.280 57 S C 0.028 174.629 174.600 0.001 0.000 1.109 57 S CA -0.862 57.323 58.200 -0.025 0.000 0.905 57 S CB 1.728 64.917 63.200 -0.019 0.000 1.081 57 S HN 0.219 nan 8.310 nan 0.000 0.477 58 G N -0.119 108.678 108.800 -0.006 0.000 2.528 58 G HA2 0.378 4.338 3.960 -0.000 0.000 0.289 58 G HA3 0.378 4.338 3.960 -0.000 0.000 0.289 58 G C 0.426 175.330 174.900 0.007 0.000 1.192 58 G CA -0.550 44.551 45.100 0.001 0.000 0.921 58 G HN 0.941 nan 8.290 nan 0.000 0.512 59 E N -0.204 120.001 120.200 0.008 0.000 2.219 59 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 59 E C 2.152 178.756 176.600 0.007 0.000 0.998 59 E CA 1.814 58.219 56.400 0.009 0.000 0.818 59 E CB 0.104 29.808 29.700 0.006 0.000 0.741 59 E HN 0.666 nan 8.360 nan 0.000 0.477 60 E N 1.021 121.225 120.200 0.007 0.000 2.051 60 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 60 E C 2.140 178.745 176.600 0.009 0.000 0.991 60 E CA 0.977 57.383 56.400 0.009 0.000 0.799 60 E CB -0.747 28.958 29.700 0.009 0.000 0.748 60 E HN 0.227 nan 8.360 nan 0.000 0.449 61 L N 0.063 121.289 121.223 0.005 0.000 2.156 61 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 61 L C 1.660 178.530 176.870 0.000 0.000 1.095 61 L CA 1.127 55.968 54.840 0.001 0.000 0.770 61 L CB -0.423 41.630 42.059 -0.010 0.000 0.914 61 L HN 0.239 nan 8.230 nan 0.000 0.439 62 L N -0.126 121.098 121.223 0.001 0.000 2.622 62 L HA -0.065 4.275 4.340 -0.000 0.000 0.233 62 L C 2.357 179.224 176.870 -0.004 0.000 1.156 62 L CA 1.062 55.899 54.840 -0.004 0.000 0.866 62 L CB -0.517 41.550 42.059 0.013 0.000 0.980 62 L HN 0.359 nan 8.230 nan 0.000 0.448 63 Q N -1.307 118.497 119.800 0.007 0.000 2.398 63 Q HA -0.031 4.309 4.340 -0.000 0.000 0.204 63 Q C 0.909 176.933 176.000 0.039 0.000 0.932 63 Q CA 0.425 56.234 55.803 0.012 0.000 0.916 63 Q CB 0.212 28.961 28.738 0.019 0.000 1.024 63 Q HN 0.580 nan 8.270 nan 0.000 0.504 64 Q N 0.862 120.692 119.800 0.051 0.000 2.217 64 Q HA 0.052 4.392 4.340 -0.000 0.000 0.226 64 Q C -0.199 175.868 176.000 0.112 0.000 0.875 64 Q CA 0.022 55.884 55.803 0.099 0.000 0.974 64 Q CB 0.535 29.314 28.738 0.069 0.000 1.079 64 Q HN 0.162 nan 8.270 nan 0.000 0.463 65 T N -3.388 111.202 114.554 0.060 0.000 2.895 65 T HA 0.302 4.652 4.350 -0.000 0.000 0.283 65 T C -0.416 174.324 174.700 0.067 0.000 1.014 65 T CA -0.661 61.482 62.100 0.072 0.000 1.037 65 T CB 0.893 69.745 68.868 -0.028 0.000 1.006 65 T HN 0.083 nan 8.240 nan 0.000 0.468 66 Y N 2.887 123.255 120.300 0.114 0.000 2.570 66 Y HA 0.316 4.866 4.550 -0.000 0.000 0.336 66 Y C 1.187 177.132 175.900 0.075 0.000 1.284 66 Y CA -0.135 58.028 58.100 0.104 0.000 1.761 66 Y CB -0.421 38.140 38.460 0.169 0.000 1.724 66 Y HN 0.860 nan 8.280 nan 0.000 0.455 67 S N 2.429 118.177 115.700 0.080 0.000 2.690 67 S HA 0.874 5.343 4.470 -0.000 0.000 0.291 67 S C -0.794 173.912 174.600 0.176 0.000 1.138 67 S CA -0.638 57.587 58.200 0.042 0.000 1.013 67 S CB 1.854 65.029 63.200 -0.041 0.000 1.053 67 S HN 0.431 nan 8.310 nan 0.000 0.539 68 F N -2.725 117.213 119.950 -0.021 0.000 2.770 68 F HA 0.632 5.159 4.527 -0.000 0.000 0.313 68 F C -1.730 174.070 175.800 -0.000 0.000 1.154 68 F CA -1.583 56.403 58.000 -0.024 0.000 0.923 68 F CB 0.482 39.467 39.000 -0.025 0.000 1.301 68 F HN 0.422 nan 8.300 nan 0.000 0.449 69 V N 1.966 122.016 119.914 0.226 0.000 2.530 69 V HA 0.284 4.404 4.120 -0.000 0.000 0.282 69 V C -0.324 175.888 176.094 0.196 0.000 1.048 69 V CA 0.028 62.402 62.300 0.124 0.000 0.997 69 V CB 1.016 32.894 31.823 0.093 0.000 0.987 69 V HN 0.851 nan 8.190 nan 0.000 0.477 70 D N 4.449 124.908 120.400 0.098 0.000 2.294 70 D HA 0.243 4.883 4.640 -0.000 0.000 0.250 70 D C 1.184 177.544 176.300 0.100 0.000 1.058 70 D CA -0.563 53.509 54.000 0.121 0.000 0.950 70 D CB 1.008 41.854 40.800 0.078 0.000 1.158 70 D HN 0.239 nan 8.370 nan 0.000 0.453 71 K N 2.003 122.459 120.400 0.094 0.000 2.056 71 K HA -0.180 4.139 4.320 -0.000 0.000 0.225 71 K C 1.700 178.331 176.600 0.052 0.000 1.053 71 K CA 1.859 58.185 56.287 0.066 0.000 0.966 71 K CB -1.228 31.306 32.500 0.057 0.000 0.735 71 K HN 0.671 nan 8.250 nan 0.000 0.455 72 G N -0.208 108.624 108.800 0.054 0.000 3.295 72 G HA2 0.242 4.202 3.960 -0.000 0.000 0.231 72 G HA3 0.242 4.202 3.960 -0.000 0.000 0.231 72 G C 0.765 175.682 174.900 0.027 0.000 1.277 72 G CA 0.543 45.664 45.100 0.035 0.000 1.013 72 G HN 0.526 nan 8.290 nan 0.000 0.509 73 G N -0.505 108.317 108.800 0.036 0.000 2.198 73 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 73 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 73 G C 0.413 175.326 174.900 0.022 0.000 1.025 73 G CA 0.258 45.374 45.100 0.027 0.000 0.769 73 G HN 0.668 nan 8.290 nan 0.000 0.507 74 R N 0.691 121.215 120.500 0.041 0.000 2.312 74 R HA 0.526 4.866 4.340 -0.000 0.000 0.311 74 R C 0.390 176.726 176.300 0.060 0.000 1.004 74 R CA -0.489 55.638 56.100 0.045 0.000 0.902 74 R CB 0.534 30.886 30.300 0.088 0.000 1.073 74 R HN 0.473 nan 8.270 nan 0.000 0.457 75 E N 2.617 122.839 120.200 0.036 0.000 2.290 75 E HA 0.224 4.573 4.350 -0.000 0.000 0.277 75 E C -0.399 176.190 176.600 -0.018 0.000 1.035 75 E CA -0.384 56.007 56.400 -0.016 0.000 0.873 75 E CB 0.928 30.623 29.700 -0.008 0.000 1.029 75 E HN 0.390 nan 8.360 nan 0.000 0.419 76 V N 0.072 119.825 119.914 -0.268 0.000 3.074 76 V HA 0.829 4.949 4.120 -0.000 0.000 0.314 76 V C -0.223 175.588 176.094 -0.471 0.000 1.117 76 V CA -0.667 61.413 62.300 -0.368 0.000 1.014 76 V CB 2.121 33.602 31.823 -0.569 0.000 1.057 76 V HN 0.629 nan 8.190 nan 0.000 0.438 77 T N 1.251 115.641 114.554 -0.274 0.000 2.853 77 T HA 0.626 4.976 4.350 -0.000 0.000 0.311 77 T C -1.521 173.152 174.700 -0.046 0.000 1.307 77 T CA -0.465 61.548 62.100 -0.145 0.000 1.019 77 T CB 1.489 70.313 68.868 -0.073 0.000 1.264 77 T HN 0.758 nan 8.240 nan 0.000 0.497 78 L N 3.908 125.150 121.223 0.031 0.000 2.380 78 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 78 L C 0.746 177.719 176.870 0.172 0.000 1.138 78 L CA -0.181 54.660 54.840 0.000 0.000 0.832 78 L CB 0.315 42.249 42.059 -0.208 0.000 1.124 78 L HN 0.607 nan 8.230 nan 0.000 0.454 79 I N 2.984 123.727 120.570 0.288 0.000 2.752 79 I HA 0.126 4.296 4.170 -0.000 0.000 0.289 79 I C -1.605 174.622 176.117 0.183 0.000 1.197 79 I CA -0.894 60.537 61.300 0.218 0.000 1.432 79 I CB 0.393 38.588 38.000 0.326 0.000 1.359 79 I HN 0.538 nan 8.210 nan 0.000 0.571 80 P HA 0.075 nan 4.420 nan 0.000 0.257 80 P C -0.359 176.933 177.300 -0.012 0.000 1.241 80 P CA 0.680 63.759 63.100 -0.035 0.000 0.816 80 P CB 0.297 31.899 31.700 -0.164 0.000 1.150 81 E N -2.699 117.515 120.200 0.023 0.000 2.432 81 E HA 0.591 4.941 4.350 -0.000 0.000 0.279 81 E C -0.336 176.321 176.600 0.095 0.000 1.099 81 E CA -0.869 55.566 56.400 0.057 0.000 0.859 81 E CB 0.183 29.911 29.700 0.046 0.000 1.402 81 E HN -0.245 nan 8.360 nan 0.000 0.451 82 A N 0.389 123.241 122.820 0.053 0.000 2.014 82 A HA 0.073 4.393 4.320 -0.000 0.000 0.210 82 A C 1.886 179.363 177.584 -0.178 0.000 1.188 82 A CA 1.430 53.432 52.037 -0.059 0.000 0.731 82 A CB -0.752 18.333 19.000 0.142 0.000 0.858 82 A HN 0.601 nan 8.150 nan 0.000 0.464 83 T N 1.622 116.163 114.554 -0.022 0.000 2.653 83 T HA -0.131 4.218 4.350 -0.000 0.000 0.268 83 T C -0.259 174.440 174.700 -0.002 0.000 1.035 83 T CA 2.137 64.264 62.100 0.045 0.000 1.154 83 T CB -1.434 67.478 68.868 0.074 0.000 0.862 83 T HN 0.379 nan 8.240 nan 0.000 0.441 84 P HA -0.012 nan 4.420 nan 0.000 0.216 84 P C 1.760 178.926 177.300 -0.223 0.000 1.150 84 P CA 1.068 64.070 63.100 -0.162 0.000 0.837 84 P CB -0.140 31.336 31.700 -0.373 0.000 0.786 85 S N -1.089 114.424 115.700 -0.312 0.000 2.368 85 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 85 S C 1.917 176.319 174.600 -0.329 0.000 1.029 85 S CA 1.858 59.816 58.200 -0.402 0.000 0.988 85 S CB -1.433 61.287 63.200 -0.801 0.000 0.838 85 S HN 0.266 nan 8.310 nan 0.000 0.462 86 T N 2.206 116.562 114.554 -0.330 0.000 2.708 86 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 86 T C 1.963 176.654 174.700 -0.016 0.000 1.037 86 T CA 1.283 63.373 62.100 -0.016 0.000 1.146 86 T CB -0.517 68.467 68.868 0.193 0.000 0.865 86 T HN 0.176 nan 8.240 nan 0.000 0.435 87 V N 1.323 121.197 119.914 -0.067 0.000 2.332 87 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 87 V C 1.783 177.799 176.094 -0.130 0.000 1.055 87 V CA 1.218 63.428 62.300 -0.151 0.000 1.038 87 V CB -0.615 31.195 31.823 -0.022 0.000 0.651 87 V HN 0.399 nan 8.190 nan 0.000 0.450 91 T N -2.780 111.709 114.554 -0.109 0.000 3.188 91 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 91 T C 1.128 175.807 174.700 -0.036 0.000 1.077 91 T CA 1.084 63.138 62.100 -0.077 0.000 0.967 91 T CB 0.526 69.344 68.868 -0.083 0.000 1.006 91 T HN 0.240 nan 8.240 nan 0.000 0.552 92 S N 0.663 116.357 115.700 -0.010 0.000 2.512 92 S HA 0.327 4.797 4.470 -0.000 0.000 0.216 92 S C 0.595 175.205 174.600 0.015 0.000 1.006 92 S CA -0.545 57.657 58.200 0.004 0.000 0.915 92 S CB 0.289 63.496 63.200 0.011 0.000 0.824 92 S HN 0.516 nan 8.310 nan 0.000 0.497 93 R N 1.327 121.844 120.500 0.028 0.000 2.483 93 R HA 0.310 4.650 4.340 -0.000 0.000 0.303 93 R C -0.182 176.132 176.300 0.024 0.000 0.987 93 R CA -0.442 55.680 56.100 0.036 0.000 0.881 93 R CB 0.452 30.794 30.300 0.068 0.000 1.177 93 R HN -0.200 nan 8.270 nan 0.000 0.451 94 K N 2.290 122.697 120.400 0.011 0.000 2.417 94 K HA 0.018 4.338 4.320 -0.000 0.000 0.196 94 K C -0.076 176.527 176.600 0.006 0.000 1.023 94 K CA 0.487 56.774 56.287 0.001 0.000 1.122 94 K CB 0.530 33.027 32.500 -0.006 0.000 0.850 94 K HN 0.676 nan 8.250 nan 0.000 0.521 95 D N -1.056 119.356 120.400 0.019 0.000 2.350 95 D HA -0.027 4.613 4.640 -0.000 0.000 0.213 95 D C 0.498 176.815 176.300 0.029 0.000 1.031 95 D CA -0.111 53.902 54.000 0.021 0.000 0.861 95 D CB -0.149 40.666 40.800 0.025 0.000 0.926 95 D HN -0.013 nan 8.370 nan 0.000 0.520 96 L N 1.566 122.810 121.223 0.035 0.000 2.559 96 L HA 0.024 4.364 4.340 -0.000 0.000 0.274 96 L C 1.144 178.019 176.870 0.007 0.000 1.205 96 L CA -0.149 54.718 54.840 0.044 0.000 0.907 96 L CB 0.244 42.331 42.059 0.046 0.000 1.153 96 L HN 0.125 nan 8.230 nan 0.000 0.490 97 Q N 2.978 122.789 119.800 0.018 0.000 2.870 97 Q HA 0.283 4.623 4.340 -0.000 0.000 0.193 97 Q C -0.154 175.826 176.000 -0.033 0.000 1.148 97 Q CA 0.115 55.918 55.803 -0.001 0.000 1.212 97 Q CB 0.590 29.337 28.738 0.015 0.000 1.290 97 Q HN 0.466 nan 8.270 nan 0.000 0.686 98 R N 0.211 120.690 120.500 -0.035 0.000 2.604 98 R HA 0.394 4.734 4.340 -0.000 0.000 0.270 98 R C -2.367 173.906 176.300 -0.045 0.000 1.052 98 R CA -1.051 55.015 56.100 -0.056 0.000 0.902 98 R CB 1.266 31.535 30.300 -0.051 0.000 1.233 98 R HN 0.492 nan 8.270 nan 0.000 0.455 99 P HA 0.300 nan 4.420 nan 0.000 0.276 99 P C -1.070 176.149 177.300 -0.134 0.000 1.261 99 P CA -0.490 62.555 63.100 -0.092 0.000 0.800 99 P CB 0.884 32.529 31.700 -0.091 0.000 1.066 100 L N 1.091 122.192 121.223 -0.203 0.000 2.305 100 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 100 L C 0.696 177.358 176.870 -0.346 0.000 1.013 100 L CA -0.567 54.061 54.840 -0.354 0.000 0.819 100 L CB 1.430 43.048 42.059 -0.736 0.000 1.227 100 L HN 0.268 nan 8.230 nan 0.000 0.417 101 R N 3.243 123.584 120.500 -0.264 0.000 2.247 101 R HA 0.387 4.727 4.340 -0.000 0.000 0.329 101 R C -1.516 174.910 176.300 0.211 0.000 1.014 101 R CA -0.565 55.283 56.100 -0.420 0.000 0.907 101 R CB 1.214 30.998 30.300 -0.860 0.000 1.146 101 R HN 0.401 nan 8.270 nan 0.000 0.499 102 W N 3.479 124.882 121.300 0.170 0.000 2.736 102 W HA 0.294 4.954 4.660 -0.000 0.000 0.335 102 W C -0.386 176.356 176.519 0.372 0.000 1.059 102 W CA -1.509 56.006 57.345 0.284 0.000 1.226 102 W CB 0.970 30.595 29.460 0.276 0.000 1.416 102 W HN 0.397 nan 8.180 nan 0.000 0.505 103 Y N 0.050 120.550 120.300 0.332 0.000 2.553 103 Y HA 0.801 5.351 4.550 -0.000 0.000 0.347 103 Y C -0.550 175.307 175.900 -0.070 0.000 1.019 103 Y CA -1.404 56.694 58.100 -0.004 0.000 1.032 103 Y CB 1.644 40.044 38.460 -0.100 0.000 1.284 103 Y HN 0.302 nan 8.280 nan 0.000 0.466 104 S N 2.450 118.017 115.700 -0.221 0.000 2.588 104 S HA 0.737 5.207 4.470 -0.000 0.000 0.275 104 S C -1.699 172.858 174.600 -0.072 0.000 1.130 104 S CA -0.631 57.448 58.200 -0.202 0.000 0.855 104 S CB 2.276 65.471 63.200 -0.009 0.000 1.116 104 S HN 0.807 nan 8.310 nan 0.000 0.472 105 F N 2.367 122.236 119.950 -0.135 0.000 2.577 105 F HA 0.480 5.007 4.527 -0.000 0.000 0.359 105 F C -2.783 172.964 175.800 -0.088 0.000 1.535 105 F CA -1.852 56.137 58.000 -0.018 0.000 1.093 105 F CB 0.815 39.862 39.000 0.079 0.000 1.613 105 F HN 0.504 nan 8.300 nan 0.000 0.558 106 P HA 0.333 nan 4.420 nan 0.000 0.310 106 P C -0.811 176.470 177.300 -0.031 0.000 1.309 106 P CA -0.487 62.619 63.100 0.009 0.000 0.769 106 P CB 1.923 33.562 31.700 -0.101 0.000 1.327 107 K N -0.458 119.762 120.400 -0.301 0.000 2.118 107 K HA 0.488 4.808 4.320 -0.000 0.000 0.264 107 K C -0.222 175.817 176.600 -0.934 0.000 1.000 107 K CA -0.712 55.097 56.287 -0.796 0.000 0.929 107 K CB 1.072 32.920 32.500 -1.087 0.000 1.021 107 K HN 0.312 nan 8.250 nan 0.000 0.463 108 V N -1.906 117.339 119.914 -1.114 0.000 3.007 108 V HA 0.591 4.711 4.120 -0.000 0.000 0.311 108 V C -1.274 174.312 176.094 -0.846 0.000 1.120 108 V CA -1.135 60.720 62.300 -0.741 0.000 0.980 108 V CB 1.741 33.340 31.823 -0.373 0.000 1.033 108 V HN 0.723 nan 8.190 nan 0.000 0.429 109 W N 1.571 122.845 121.300 -0.042 0.000 2.761 109 W HA 0.820 5.480 4.660 -0.000 0.000 0.340 109 W C -0.294 176.299 176.519 0.125 0.000 1.072 109 W CA -0.687 56.673 57.345 0.024 0.000 1.215 109 W CB 2.691 32.175 29.460 0.040 0.000 1.420 109 W HN 0.685 nan 8.180 nan 0.000 0.519 110 R N 1.624 122.361 120.500 0.395 0.000 2.510 110 R HA 0.195 4.535 4.340 -0.000 0.000 0.287 110 R C -1.416 175.112 176.300 0.380 0.000 1.084 110 R CA -0.756 55.532 56.100 0.313 0.000 0.934 110 R CB 1.256 31.657 30.300 0.169 0.000 1.201 110 R HN 0.400 nan 8.270 nan 0.000 0.431 111 Y N 3.405 123.801 120.300 0.159 0.000 2.616 111 Y HA 0.265 4.815 4.550 -0.000 0.000 0.350 111 Y C -0.544 175.349 175.900 -0.013 0.000 1.119 111 Y CA 0.343 58.404 58.100 -0.064 0.000 1.467 111 Y CB 0.283 38.499 38.460 -0.408 0.000 1.287 111 Y HN 0.581 nan 8.280 nan 0.000 0.504 112 E N 3.483 123.549 120.200 -0.223 0.000 2.356 112 E HA 0.264 4.614 4.350 -0.000 0.000 0.275 112 E C -1.423 175.030 176.600 -0.244 0.000 0.904 112 E CA -1.021 55.261 56.400 -0.196 0.000 0.757 112 E CB 1.409 31.068 29.700 -0.068 0.000 1.232 112 E HN 0.456 nan 8.360 nan 0.000 0.442 113 E N 2.894 122.974 120.200 -0.199 0.000 2.338 113 E HA 0.169 4.519 4.350 -0.000 0.000 0.272 113 E C -2.013 174.525 176.600 -0.105 0.000 1.029 113 E CA -1.982 54.327 56.400 -0.151 0.000 0.872 113 E CB 1.231 30.866 29.700 -0.108 0.000 1.015 113 E HN 0.285 nan 8.360 nan 0.000 0.417 114 P HA -0.166 nan 4.420 nan 0.000 0.238 114 P C 0.521 177.768 177.300 -0.089 0.000 1.175 114 P CA 0.509 63.558 63.100 -0.085 0.000 0.757 114 P CB 0.213 31.887 31.700 -0.044 0.000 0.839 115 Q N 0.965 120.719 119.800 -0.076 0.000 1.856 115 Q HA -0.101 4.238 4.340 -0.000 0.000 0.233 115 Q C 0.827 176.782 176.000 -0.076 0.000 0.995 115 Q CA 1.370 57.135 55.803 -0.063 0.000 0.877 115 Q CB -1.153 27.555 28.738 -0.051 0.000 0.937 115 Q HN 0.157 nan 8.270 nan 0.000 0.423 116 A N 1.154 123.930 122.820 -0.074 0.000 2.507 116 A HA 0.258 4.578 4.320 -0.000 0.000 0.281 116 A C 0.684 178.197 177.584 -0.117 0.000 1.154 116 A CA 0.640 52.631 52.037 -0.077 0.000 0.828 116 A CB -0.952 18.011 19.000 -0.062 0.000 1.069 116 A HN 0.444 nan 8.150 nan 0.000 0.522 117 G N 3.462 112.191 108.800 -0.119 0.000 2.498 117 G HA2 0.111 4.071 3.960 -0.000 0.000 0.295 117 G HA3 0.111 4.071 3.960 -0.000 0.000 0.295 117 G C 0.511 175.253 174.900 -0.263 0.000 0.657 117 G CA 0.558 45.553 45.100 -0.175 0.000 1.702 117 G HN 0.906 nan 8.290 nan 0.000 0.369 118 R N 0.035 120.298 120.500 -0.395 0.000 2.909 118 R HA 0.579 4.919 4.340 -0.000 0.000 0.262 118 R C -1.414 174.437 176.300 -0.749 0.000 1.095 118 R CA -0.960 54.850 56.100 -0.482 0.000 0.965 118 R CB 1.239 31.412 30.300 -0.212 0.000 1.300 118 R HN 0.329 nan 8.270 nan 0.000 0.442 119 Y N -0.497 119.764 120.300 -0.066 0.000 2.545 119 Y HA 0.411 4.961 4.550 -0.000 0.000 0.348 119 Y C 0.923 176.746 175.900 -0.130 0.000 1.002 119 Y CA -1.007 57.036 58.100 -0.094 0.000 1.039 119 Y CB 1.926 40.339 38.460 -0.079 0.000 1.271 119 Y HN 0.261 nan 8.280 nan 0.000 0.467 120 R N 0.508 120.933 120.500 -0.124 0.000 2.307 120 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 120 R C -0.236 175.881 176.300 -0.305 0.000 1.000 120 R CA 0.571 56.551 56.100 -0.199 0.000 1.023 120 R CB 0.406 30.541 30.300 -0.275 0.000 0.908 120 R HN 0.630 nan 8.270 nan 0.000 0.473 121 E N 0.735 120.720 120.200 -0.357 0.000 2.304 121 E HA 0.113 4.463 4.350 -0.000 0.000 0.277 121 E C -1.517 174.965 176.600 -0.197 0.000 0.898 121 E CA -0.717 55.421 56.400 -0.437 0.000 0.764 121 E CB 1.238 30.656 29.700 -0.469 0.000 1.216 121 E HN 0.223 nan 8.360 nan 0.000 0.419 122 H N 1.864 120.703 119.070 -0.386 0.000 3.014 122 H HA 0.235 4.791 4.556 -0.000 0.000 0.337 122 H C -1.731 173.431 175.328 -0.277 0.000 1.320 122 H CA -0.762 55.156 56.048 -0.216 0.000 1.128 122 H CB 0.213 29.975 29.762 -0.001 0.000 1.862 122 H HN 0.398 nan 8.280 nan 0.000 0.536 123 Y N 1.137 121.486 120.300 0.082 0.000 2.359 123 Y HA 0.211 4.761 4.550 -0.000 0.000 0.334 123 Y C 0.593 176.753 175.900 0.434 0.000 1.058 123 Y CA 0.106 58.287 58.100 0.135 0.000 1.244 123 Y CB 1.127 39.690 38.460 0.171 0.000 1.187 123 Y HN 0.521 nan 8.280 nan 0.000 0.510 124 Q N 4.393 124.446 119.800 0.422 0.000 2.333 124 Q HA 0.369 4.709 4.340 -0.000 0.000 0.268 124 Q C -1.852 174.269 176.000 0.201 0.000 1.007 124 Q CA -0.675 55.312 55.803 0.305 0.000 0.810 124 Q CB 0.729 29.489 28.738 0.037 0.000 1.264 124 Q HN 0.566 nan 8.270 nan 0.000 0.452 125 F N 3.822 123.559 119.950 -0.355 0.000 2.421 125 F HA 0.651 5.178 4.527 -0.000 0.000 0.337 125 F C -0.987 174.608 175.800 -0.343 0.000 1.105 125 F CA -0.363 57.166 58.000 -0.786 0.000 1.049 125 F CB 1.110 39.256 39.000 -1.423 0.000 1.139 125 F HN 0.663 nan 8.300 nan 0.000 0.479 126 N N 3.615 121.697 118.700 -1.029 0.000 2.260 126 N HA 0.727 5.467 4.740 -0.000 0.000 0.293 126 N C -1.756 173.178 175.510 -0.960 0.000 1.058 126 N CA -0.717 51.889 53.050 -0.740 0.000 0.824 126 N CB 2.186 40.524 38.487 -0.250 0.000 1.551 126 N HN 0.733 nan 8.380 nan 0.000 0.475 127 A N 1.459 123.772 122.820 -0.846 0.000 2.359 127 A HA 0.714 5.034 4.320 -0.000 0.000 0.303 127 A C -1.528 175.944 177.584 -0.187 0.000 1.066 127 A CA -0.589 51.133 52.037 -0.525 0.000 0.730 127 A CB 0.702 19.201 19.000 -0.834 0.000 1.211 127 A HN 0.705 nan 8.150 nan 0.000 0.439 128 D N 0.813 121.279 120.400 0.109 0.000 2.732 128 D HA 0.570 5.210 4.640 -0.000 0.000 0.229 128 D C -0.913 175.248 176.300 -0.231 0.000 1.152 128 D CA -0.182 53.752 54.000 -0.110 0.000 0.854 128 D CB 1.854 42.380 40.800 -0.458 0.000 1.590 128 D HN 0.433 nan 8.370 nan 0.000 0.468 129 I N 1.833 122.181 120.570 -0.370 0.000 2.362 129 I HA 0.376 4.545 4.170 -0.000 0.000 0.289 129 I C -0.948 174.831 176.117 -0.563 0.000 0.994 129 I CA -0.637 60.436 61.300 -0.378 0.000 1.158 129 I CB 0.710 38.616 38.000 -0.156 0.000 1.315 129 I HN 0.182 nan 8.210 nan 0.000 0.451 130 F N 3.416 123.234 119.950 -0.221 0.000 2.458 130 F HA 0.586 5.113 4.527 -0.000 0.000 0.336 130 F C 1.076 176.742 175.800 -0.224 0.000 1.114 130 F CA -0.386 57.464 58.000 -0.250 0.000 0.987 130 F CB 1.991 40.783 39.000 -0.346 0.000 1.130 130 F HN 0.660 nan 8.300 nan 0.000 0.458 131 G N 1.448 110.251 108.800 0.006 0.000 2.163 131 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.213 131 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.213 131 G C -0.235 174.639 174.900 -0.043 0.000 0.991 131 G CA -0.033 45.047 45.100 -0.035 0.000 0.653 131 G HN 0.855 nan 8.290 nan 0.000 0.518 132 S N -0.018 115.652 115.700 -0.050 0.000 2.736 132 S HA 0.503 4.973 4.470 -0.000 0.000 0.285 132 S C -1.460 173.120 174.600 -0.033 0.000 1.163 132 S CA -0.059 58.119 58.200 -0.037 0.000 1.025 132 S CB 1.625 64.805 63.200 -0.034 0.000 1.030 132 S HN 0.359 nan 8.310 nan 0.000 0.486 133 D N 3.643 124.029 120.400 -0.022 0.000 2.518 133 D HA 0.509 5.149 4.640 -0.000 0.000 0.230 133 D C -0.256 176.043 176.300 -0.001 0.000 1.138 133 D CA 0.001 53.992 54.000 -0.014 0.000 0.964 133 D CB 0.195 40.986 40.800 -0.014 0.000 1.011 133 D HN 0.491 nan 8.370 nan 0.000 0.517 134 S N 1.615 117.318 115.700 0.005 0.000 2.607 134 S HA 0.565 5.035 4.470 -0.000 0.000 0.273 134 S C -2.348 172.267 174.600 0.025 0.000 1.148 134 S CA -1.209 57.000 58.200 0.014 0.000 0.833 134 S CB 1.975 65.183 63.200 0.014 0.000 1.130 134 S HN -0.052 nan 8.310 nan 0.000 0.470 135 P HA 0.019 nan 4.420 nan 0.000 0.216 135 P C 1.026 178.357 177.300 0.052 0.000 1.153 135 P CA 1.175 64.296 63.100 0.035 0.000 0.848 135 P CB 0.015 31.732 31.700 0.029 0.000 0.787 136 E N -0.232 120.002 120.200 0.056 0.000 2.097 136 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 136 E C 2.096 178.764 176.600 0.112 0.000 1.000 136 E CA 1.812 58.265 56.400 0.089 0.000 0.804 136 E CB -1.023 28.719 29.700 0.069 0.000 0.740 136 E HN 0.158 nan 8.360 nan 0.000 0.454 137 A N 0.897 123.761 122.820 0.073 0.000 1.897 137 A HA -0.178 4.141 4.320 -0.000 0.000 0.215 137 A C 1.646 179.273 177.584 0.073 0.000 1.181 137 A CA 1.648 53.727 52.037 0.070 0.000 0.620 137 A CB -0.414 18.601 19.000 0.026 0.000 0.821 137 A HN 0.112 nan 8.150 nan 0.000 0.443 138 D N 0.377 120.808 120.400 0.051 0.000 2.123 138 D HA -0.078 4.562 4.640 -0.000 0.000 0.196 138 D C 2.179 178.467 176.300 -0.021 0.000 0.992 138 D CA 1.639 55.655 54.000 0.025 0.000 0.833 138 D CB -0.424 40.389 40.800 0.022 0.000 0.954 138 D HN 0.426 nan 8.370 nan 0.000 0.455 139 A N 0.650 123.490 122.820 0.034 0.000 1.898 139 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 139 A C 2.126 179.731 177.584 0.036 0.000 1.181 139 A CA 1.613 53.683 52.037 0.055 0.000 0.620 139 A CB -0.563 18.545 19.000 0.179 0.000 0.819 139 A HN 0.239 nan 8.150 nan 0.000 0.442 140 E N -0.183 120.093 120.200 0.126 0.000 2.058 140 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 140 E C 1.907 178.477 176.600 -0.049 0.000 0.997 140 E CA 1.546 57.997 56.400 0.084 0.000 0.801 140 E CB -0.152 29.720 29.700 0.286 0.000 0.746 140 E HN 0.295 nan 8.360 nan 0.000 0.450 141 V N 1.259 121.201 119.914 0.047 0.000 2.287 141 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 141 V C 2.358 178.346 176.094 -0.177 0.000 1.053 141 V CA 1.819 64.176 62.300 0.095 0.000 1.027 141 V CB -0.373 31.596 31.823 0.243 0.000 0.646 141 V HN 0.361 nan 8.190 nan 0.000 0.447 142 I N 0.089 120.403 120.570 -0.427 0.000 2.252 142 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 142 I C 2.651 178.472 176.117 -0.494 0.000 1.102 142 I CA 1.345 62.204 61.300 -0.734 0.000 1.385 142 I CB -0.605 36.916 38.000 -0.799 0.000 1.064 142 I HN 0.302 nan 8.210 nan 0.000 0.414 143 A N 0.934 123.510 122.820 -0.406 0.000 1.883 143 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 143 A C 2.267 179.513 177.584 -0.564 0.000 1.186 143 A CA 1.667 53.461 52.037 -0.405 0.000 0.624 143 A CB -0.865 17.738 19.000 -0.662 0.000 0.822 143 A HN 0.395 nan 8.150 nan 0.000 0.444 144 L N -0.170 120.522 121.223 -0.885 0.000 2.042 144 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 144 L C 2.616 179.112 176.870 -0.623 0.000 1.076 144 L CA 2.327 56.508 54.840 -1.098 0.000 0.749 144 L CB -0.825 40.657 42.059 -0.961 0.000 0.893 144 L HN 0.346 nan 8.230 nan 0.000 0.432 145 A N -1.451 120.944 122.820 -0.710 0.000 1.902 145 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 145 A C 2.373 179.616 177.584 -0.569 0.000 1.181 145 A CA 1.957 53.451 52.037 -0.906 0.000 0.623 145 A CB -0.949 17.312 19.000 -1.231 0.000 0.818 145 A HN 0.548 nan 8.150 nan 0.000 0.443 146 S N -0.430 115.018 115.700 -0.419 0.000 2.356 146 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 146 S C 2.331 176.830 174.600 -0.168 0.000 1.032 146 S CA 1.439 59.498 58.200 -0.234 0.000 1.005 146 S CB -0.446 62.744 63.200 -0.017 0.000 0.867 146 S HN 0.701 nan 8.310 nan 0.000 0.449 147 S N 1.359 116.955 115.700 -0.174 0.000 2.365 147 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 147 S C 1.799 176.313 174.600 -0.144 0.000 1.039 147 S CA 1.224 59.373 58.200 -0.085 0.000 1.033 147 S CB -0.529 62.653 63.200 -0.030 0.000 0.887 147 S HN 0.466 nan 8.310 nan 0.000 0.447 148 I N 1.076 121.490 120.570 -0.261 0.000 2.226 148 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 148 I C 2.250 178.204 176.117 -0.272 0.000 1.100 148 I CA 1.135 62.258 61.300 -0.294 0.000 1.374 148 I CB -0.370 37.395 38.000 -0.392 0.000 1.057 148 I HN 0.327 nan 8.210 nan 0.000 0.413 149 L N 0.203 121.229 121.223 -0.329 0.000 2.083 149 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 149 L C 2.156 178.977 176.870 -0.082 0.000 1.083 149 L CA 1.213 55.861 54.840 -0.320 0.000 0.752 149 L CB -0.681 40.906 42.059 -0.787 0.000 0.899 149 L HN 0.281 nan 8.230 nan 0.000 0.433 150 D N 0.064 120.464 120.400 0.001 0.000 2.117 150 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 150 D C 2.262 178.589 176.300 0.046 0.000 0.982 150 D CA 1.050 55.106 54.000 0.094 0.000 0.828 150 D CB -0.157 40.708 40.800 0.109 0.000 0.967 150 D HN 0.242 nan 8.370 nan 0.000 0.464 151 R N 0.163 120.659 120.500 -0.006 0.000 2.237 151 R HA 0.057 4.397 4.340 -0.000 0.000 0.219 151 R C 2.050 178.352 176.300 0.004 0.000 1.080 151 R CA 0.228 56.326 56.100 -0.003 0.000 0.995 151 R CB -0.094 30.176 30.300 -0.049 0.000 0.875 151 R HN 0.223 nan 8.270 nan 0.000 0.462 152 L N -0.529 120.668 121.223 -0.043 0.000 2.554 152 L HA 0.114 4.454 4.340 -0.000 0.000 0.226 152 L C 1.103 178.092 176.870 0.199 0.000 1.137 152 L CA 0.471 55.306 54.840 -0.008 0.000 0.863 152 L CB 0.209 42.201 42.059 -0.111 0.000 0.985 152 L HN 0.427 nan 8.230 nan 0.000 0.451 153 G N -0.008 108.875 108.800 0.139 0.000 2.132 153 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.234 153 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.234 153 G C 0.526 175.488 174.900 0.102 0.000 0.989 153 G CA 0.025 45.199 45.100 0.124 0.000 0.676 153 G HN 0.298 nan 8.290 nan 0.000 0.522 154 L N 1.168 122.454 121.223 0.105 0.000 2.700 154 L HA 0.199 4.539 4.340 -0.000 0.000 0.234 154 L C 1.612 178.622 176.870 0.232 0.000 1.156 154 L CA -0.186 54.733 54.840 0.131 0.000 0.946 154 L CB -0.055 42.054 42.059 0.082 0.000 1.216 154 L HN 0.534 nan 8.230 nan 0.000 0.493 155 Q N -0.075 119.840 119.800 0.192 0.000 2.432 155 Q HA -0.048 4.292 4.340 -0.000 0.000 0.264 155 Q C -0.187 175.830 176.000 0.029 0.000 1.035 155 Q CA 0.418 56.314 55.803 0.155 0.000 0.908 155 Q CB 0.990 29.784 28.738 0.093 0.000 1.280 155 Q HN 0.236 nan 8.270 nan 0.000 0.455 156 D N 0.083 120.415 120.400 -0.113 0.000 2.384 156 D HA -0.217 4.423 4.640 -0.000 0.000 0.170 156 D C 1.015 177.275 176.300 -0.067 0.000 1.010 156 D CA 1.593 55.535 54.000 -0.097 0.000 1.035 156 D CB -1.286 39.496 40.800 -0.030 0.000 1.093 156 D HN 0.813 nan 8.370 nan 0.000 0.476 157 I N -2.151 118.416 120.570 -0.005 0.000 3.968 157 I HA 0.175 4.345 4.170 -0.000 0.000 0.328 157 I C 0.464 176.641 176.117 0.101 0.000 1.290 157 I CA -0.309 61.024 61.300 0.055 0.000 1.163 157 I CB 0.133 38.192 38.000 0.097 0.000 1.024 157 I HN 0.010 nan 8.210 nan 0.000 0.413 158 Y N 0.770 121.089 120.300 0.032 0.000 2.562 158 Y HA 0.764 5.314 4.550 -0.000 0.000 0.343 158 Y C -0.677 175.271 175.900 0.080 0.000 1.025 158 Y CA -1.381 56.749 58.100 0.050 0.000 1.082 158 Y CB 0.907 39.377 38.460 0.016 0.000 1.264 158 Y HN 0.127 nan 8.280 nan 0.000 0.478 159 E N 2.719 123.065 120.200 0.244 0.000 2.263 159 E HA 0.426 4.776 4.350 -0.000 0.000 0.268 159 E C -1.882 174.868 176.600 0.250 0.000 0.884 159 E CA -0.944 55.545 56.400 0.149 0.000 0.766 159 E CB 1.490 31.273 29.700 0.137 0.000 1.196 159 E HN 0.728 nan 8.360 nan 0.000 0.416 160 I N 4.050 124.747 120.570 0.211 0.000 2.471 160 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 160 I C 0.187 176.379 176.117 0.125 0.000 1.079 160 I CA 0.412 61.832 61.300 0.200 0.000 1.398 160 I CB 0.538 38.626 38.000 0.147 0.000 1.403 160 I HN 0.447 nan 8.210 nan 0.000 0.530 161 R N 7.374 127.951 120.500 0.127 0.000 2.480 161 R HA 0.681 5.021 4.340 -0.000 0.000 0.306 161 R C -0.684 175.648 176.300 0.054 0.000 0.958 161 R CA -0.745 55.381 56.100 0.043 0.000 0.861 161 R CB 1.889 32.178 30.300 -0.019 0.000 1.171 161 R HN 0.647 nan 8.270 nan 0.000 0.445 162 I N -0.861 119.719 120.570 0.016 0.000 2.797 162 I HA 0.643 4.813 4.170 -0.000 0.000 0.307 162 I C -0.755 175.297 176.117 -0.108 0.000 1.033 162 I CA -0.816 60.502 61.300 0.030 0.000 1.071 162 I CB 2.359 40.414 38.000 0.091 0.000 1.255 162 I HN 0.437 nan 8.210 nan 0.000 0.445 163 N N 1.327 119.984 118.700 -0.073 0.000 3.344 163 N HA 0.578 5.318 4.740 -0.000 0.000 0.296 163 N C -1.830 173.697 175.510 0.028 0.000 1.571 163 N CA -0.329 52.653 53.050 -0.114 0.000 0.844 163 N CB 2.446 40.771 38.487 -0.270 0.000 1.718 163 N HN 0.841 nan 8.380 nan 0.000 0.589 164 S N -0.603 115.117 115.700 0.033 0.000 2.535 164 S HA 0.350 4.820 4.470 -0.000 0.000 0.272 164 S C 0.442 175.025 174.600 -0.028 0.000 1.149 164 S CA -0.528 57.690 58.200 0.029 0.000 0.888 164 S CB 1.448 64.703 63.200 0.092 0.000 1.110 164 S HN 0.651 nan 8.310 nan 0.000 0.463 165 R N 2.685 123.171 120.500 -0.023 0.000 2.073 165 R HA 0.011 4.351 4.340 -0.000 0.000 0.234 165 R C 1.664 177.973 176.300 0.015 0.000 1.134 165 R CA 1.817 57.889 56.100 -0.046 0.000 0.952 165 R CB -0.309 30.021 30.300 0.050 0.000 0.850 165 R HN 0.707 nan 8.270 nan 0.000 0.433 166 K N 0.063 120.494 120.400 0.053 0.000 2.103 166 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 166 K C 1.235 177.877 176.600 0.070 0.000 1.048 166 K CA 0.686 57.013 56.287 0.067 0.000 0.930 166 K CB -0.142 32.394 32.500 0.061 0.000 0.716 166 K HN 0.148 nan 8.250 nan 0.000 0.444 170 E N 1.647 121.907 120.200 0.100 0.000 2.051 170 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 170 E C 2.102 178.753 176.600 0.086 0.000 0.991 170 E CA 1.317 57.763 56.400 0.077 0.000 0.799 170 E CB 0.042 29.780 29.700 0.064 0.000 0.748 170 E HN 0.230 nan 8.360 nan 0.000 0.449 171 I N 0.938 121.588 120.570 0.132 0.000 2.252 171 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 171 I C 2.199 178.404 176.117 0.147 0.000 1.102 171 I CA 0.627 62.023 61.300 0.160 0.000 1.385 171 I CB -0.163 38.017 38.000 0.299 0.000 1.064 171 I HN 0.143 nan 8.210 nan 0.000 0.414 172 I N 0.876 121.535 120.570 0.149 0.000 2.233 172 I HA -0.116 4.054 4.170 -0.000 0.000 0.243 172 I C 2.742 178.865 176.117 0.009 0.000 1.093 172 I CA 1.584 62.923 61.300 0.065 0.000 1.380 172 I CB -2.030 35.941 38.000 -0.048 0.000 1.067 172 I HN 0.199 nan 8.210 nan 0.000 0.413 173 G N 0.629 109.436 108.800 0.011 0.000 2.462 173 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 173 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 173 G C 1.053 175.958 174.900 0.009 0.000 1.121 173 G CA 0.830 45.931 45.100 0.003 0.000 0.758 173 G HN 0.510 nan 8.290 nan 0.000 0.559 177 S N 1.041 116.729 115.700 -0.021 0.000 2.517 177 S HA 0.280 4.750 4.470 -0.000 0.000 0.214 177 S C 1.004 175.594 174.600 -0.017 0.000 0.991 177 S CA 0.696 58.887 58.200 -0.014 0.000 0.906 177 S CB -0.286 62.910 63.200 -0.007 0.000 0.789 177 S HN 0.949 nan 8.310 nan 0.000 0.513 178 S N 1.212 116.896 115.700 -0.027 0.000 2.608 178 S HA 0.239 4.709 4.470 -0.000 0.000 0.261 178 S C -0.184 174.392 174.600 -0.040 0.000 1.314 178 S CA -0.573 57.612 58.200 -0.026 0.000 0.992 178 S CB 0.303 63.485 63.200 -0.029 0.000 0.935 178 S HN 0.365 nan 8.310 nan 0.000 0.564 179 D N 1.387 121.774 120.400 -0.022 0.000 2.502 179 D HA 0.169 4.809 4.640 -0.000 0.000 0.249 179 D C -1.549 174.685 176.300 -0.111 0.000 1.188 179 D CA -1.368 52.624 54.000 -0.012 0.000 0.890 179 D CB 0.588 41.415 40.800 0.045 0.000 1.140 179 D HN 0.188 nan 8.370 nan 0.000 0.505 180 P HA -0.168 nan 4.420 nan 0.000 0.216 180 P C 1.085 177.726 177.300 -1.097 0.000 1.153 180 P CA 1.109 63.814 63.100 -0.657 0.000 0.858 180 P CB -0.038 31.272 31.700 -0.650 0.000 0.789 181 F N 0.203 119.827 119.950 -0.543 0.000 2.307 181 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 181 F C 2.443 178.165 175.800 -0.129 0.000 1.076 181 F CA 1.727 59.590 58.000 -0.229 0.000 1.383 181 F CB -1.158 37.890 39.000 0.081 0.000 1.055 181 F HN 0.004 nan 8.300 nan 0.000 0.526 182 S N -0.922 114.768 115.700 -0.016 0.000 2.402 182 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 182 S C 1.939 176.518 174.600 -0.035 0.000 1.021 182 S CA 1.256 59.461 58.200 0.008 0.000 0.974 182 S CB -0.941 62.253 63.200 -0.011 0.000 0.800 182 S HN 0.166 nan 8.310 nan 0.000 0.484 183 V N 0.687 120.498 119.914 -0.171 0.000 2.649 183 V HA 0.053 4.173 4.120 -0.000 0.000 0.248 183 V C 2.118 178.216 176.094 0.007 0.000 1.054 183 V CA 1.030 63.254 62.300 -0.127 0.000 1.073 183 V CB -0.960 30.745 31.823 -0.197 0.000 0.699 183 V HN 0.377 nan 8.190 nan 0.000 0.463 184 F N 1.117 121.053 119.950 -0.024 0.000 2.171 184 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 184 F C 2.653 178.491 175.800 0.064 0.000 1.090 184 F CA 1.252 59.232 58.000 -0.033 0.000 1.293 184 F CB -1.438 37.503 39.000 -0.098 0.000 1.013 184 F HN 0.088 nan 8.300 nan 0.000 0.486 185 S N 0.634 116.494 115.700 0.267 0.000 2.356 185 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 185 S C 2.232 176.951 174.600 0.199 0.000 1.032 185 S CA 1.426 59.753 58.200 0.212 0.000 1.005 185 S CB -0.570 62.729 63.200 0.165 0.000 0.867 185 S HN 0.300 nan 8.310 nan 0.000 0.449 186 I N 1.527 122.203 120.570 0.177 0.000 2.127 186 I HA -0.203 3.967 4.170 -0.000 0.000 0.241 186 I C 2.072 178.437 176.117 0.413 0.000 1.075 186 I CA 1.326 62.756 61.300 0.217 0.000 1.334 186 I CB -0.570 37.471 38.000 0.069 0.000 1.040 186 I HN 0.232 nan 8.210 nan 0.000 0.405 187 I N 0.851 121.650 120.570 0.383 0.000 2.315 187 I HA -0.323 3.847 4.170 -0.000 0.000 0.251 187 I C 2.086 178.377 176.117 0.289 0.000 1.125 187 I CA 1.614 63.170 61.300 0.428 0.000 1.392 187 I CB -0.541 37.617 38.000 0.264 0.000 1.065 187 I HN 0.300 nan 8.210 nan 0.000 0.424 188 D N 0.886 121.431 120.400 0.241 0.000 2.264 188 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 188 D C 2.044 178.456 176.300 0.188 0.000 0.966 188 D CA 0.992 55.106 54.000 0.191 0.000 0.864 188 D CB 0.119 41.025 40.800 0.176 0.000 0.933 188 D HN 0.181 nan 8.370 nan 0.000 0.499 189 R N -1.023 119.606 120.500 0.215 0.000 2.359 189 R HA 0.029 4.369 4.340 -0.000 0.000 0.231 189 R C 1.020 177.375 176.300 0.093 0.000 0.913 189 R CA -0.222 55.978 56.100 0.166 0.000 1.075 189 R CB -0.038 30.372 30.300 0.182 0.000 1.087 189 R HN 0.275 nan 8.270 nan 0.000 0.515 190 Y N 0.866 121.090 120.300 -0.125 0.000 2.256 190 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 190 Y C 1.587 177.182 175.900 -0.508 0.000 1.155 190 Y CA 1.725 59.481 58.100 -0.574 0.000 1.203 190 Y CB 0.092 38.080 38.460 -0.787 0.000 0.980 190 Y HN 0.143 nan 8.280 nan 0.000 0.530 191 H N -0.853 118.112 119.070 -0.176 0.000 2.529 191 H HA 0.199 4.755 4.556 -0.000 0.000 0.277 191 H C 1.329 176.573 175.328 -0.139 0.000 1.004 191 H CA 0.421 56.348 56.048 -0.201 0.000 1.167 191 H CB 0.412 30.149 29.762 -0.040 0.000 1.445 191 H HN 0.453 nan 8.280 nan 0.000 0.554 192 K N 0.331 120.713 120.400 -0.031 0.000 2.367 192 K HA 0.178 4.498 4.320 -0.000 0.000 0.198 192 K C 1.229 177.811 176.600 -0.030 0.000 1.132 192 K CA 0.165 56.448 56.287 -0.006 0.000 0.941 192 K CB 1.190 33.711 32.500 0.035 0.000 1.052 192 K HN 0.119 nan 8.250 nan 0.000 0.507 193 I N -0.703 119.842 120.570 -0.041 0.000 3.640 193 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 193 I C 0.363 176.442 176.117 -0.063 0.000 1.248 193 I CA -1.022 60.270 61.300 -0.013 0.000 0.911 193 I CB 1.042 39.081 38.000 0.065 0.000 1.533 193 I HN -0.127 nan 8.210 nan 0.000 0.686 194 S N 0.396 116.089 115.700 -0.011 0.000 2.632 194 S HA 0.339 4.809 4.470 -0.000 0.000 0.271 194 S C 0.845 175.454 174.600 0.015 0.000 1.260 194 S CA -0.652 57.535 58.200 -0.022 0.000 1.010 194 S CB 1.709 64.913 63.200 0.007 0.000 0.965 194 S HN 0.801 nan 8.310 nan 0.000 0.534 195 R N 0.513 121.008 120.500 -0.008 0.000 2.120 195 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 195 R C 2.167 178.558 176.300 0.152 0.000 1.123 195 R CA 1.767 57.908 56.100 0.070 0.000 0.975 195 R CB -0.264 30.059 30.300 0.040 0.000 0.866 195 R HN 0.944 nan 8.270 nan 0.000 0.446 196 E N 0.126 120.383 120.200 0.094 0.000 2.072 196 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 196 E C 1.656 178.313 176.600 0.095 0.000 0.982 196 E CA 1.046 57.496 56.400 0.084 0.000 0.803 196 E CB 0.083 29.813 29.700 0.050 0.000 0.755 196 E HN 0.389 nan 8.360 nan 0.000 0.453 197 E N -0.601 119.660 120.200 0.102 0.000 2.152 197 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 197 E C 1.715 178.405 176.600 0.151 0.000 0.983 197 E CA 0.519 56.979 56.400 0.099 0.000 0.818 197 E CB -0.112 29.638 29.700 0.083 0.000 0.758 197 E HN 0.258 nan 8.360 nan 0.000 0.467 198 F N 0.645 120.616 119.950 0.035 0.000 2.102 198 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 198 F C 1.942 177.783 175.800 0.068 0.000 1.105 198 F CA 1.212 59.254 58.000 0.069 0.000 1.239 198 F CB -0.496 38.571 39.000 0.112 0.000 0.991 198 F HN -0.127 nan 8.300 nan 0.000 0.474 199 V N 0.628 120.586 119.914 0.075 0.000 2.287 199 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 199 V C 2.041 178.093 176.094 -0.070 0.000 1.053 199 V CA 2.327 64.604 62.300 -0.039 0.000 1.027 199 V CB -0.933 30.918 31.823 0.047 0.000 0.646 199 V HN 0.234 nan 8.190 nan 0.000 0.447 200 D N -0.326 120.064 120.400 -0.017 0.000 2.116 200 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 200 D C 2.362 178.635 176.300 -0.045 0.000 0.998 200 D CA 1.469 55.457 54.000 -0.019 0.000 0.836 200 D CB -0.238 40.567 40.800 0.008 0.000 0.951 200 D HN 0.525 nan 8.370 nan 0.000 0.449 201 Q N -0.470 119.295 119.800 -0.060 0.000 2.079 201 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 201 Q C 2.009 177.932 176.000 -0.128 0.000 0.974 201 Q CA 0.560 56.319 55.803 -0.073 0.000 0.840 201 Q CB -0.014 28.696 28.738 -0.046 0.000 0.898 201 Q HN 0.263 nan 8.270 nan 0.000 0.430 202 L N 0.605 121.688 121.223 -0.233 0.000 2.083 202 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 202 L C 2.102 178.896 176.870 -0.127 0.000 1.083 202 L CA 1.684 56.386 54.840 -0.230 0.000 0.752 202 L CB -0.771 41.083 42.059 -0.342 0.000 0.899 202 L HN 0.243 nan 8.230 nan 0.000 0.433 203 R N -1.319 119.121 120.500 -0.100 0.000 2.276 203 R HA 0.022 4.362 4.340 -0.000 0.000 0.203 203 R C 2.033 178.306 176.300 -0.045 0.000 1.017 203 R CA 0.554 56.617 56.100 -0.060 0.000 1.010 203 R CB 0.028 30.302 30.300 -0.044 0.000 0.900 203 R HN 0.238 nan 8.270 nan 0.000 0.469 204 S N 0.587 116.259 115.700 -0.047 0.000 2.501 204 S HA 0.074 4.544 4.470 -0.000 0.000 0.220 204 S C 1.457 176.037 174.600 -0.032 0.000 0.997 204 S CA 0.453 58.634 58.200 -0.032 0.000 0.919 204 S CB 0.655 63.840 63.200 -0.024 0.000 0.778 204 S HN 0.345 nan 8.310 nan 0.000 0.523 205 A N 0.755 123.548 122.820 -0.045 0.000 2.411 205 A HA 0.555 4.875 4.320 -0.000 0.000 0.251 205 A C 1.366 178.926 177.584 -0.041 0.000 1.317 205 A CA 0.284 52.294 52.037 -0.044 0.000 0.904 205 A CB -0.923 18.042 19.000 -0.058 0.000 0.993 205 A HN 0.702 nan 8.150 nan 0.000 0.504 206 G N -0.350 108.429 108.800 -0.035 0.000 2.176 206 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 206 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 206 G C -0.047 174.834 174.900 -0.031 0.000 1.024 206 G CA 0.389 45.472 45.100 -0.029 0.000 0.755 206 G HN 0.525 nan 8.290 nan 0.000 0.507 207 I N 1.110 121.657 120.570 -0.039 0.000 2.336 207 I HA 0.518 4.688 4.170 -0.000 0.000 0.292 207 I C 1.336 177.433 176.117 -0.033 0.000 0.991 207 I CA -0.448 60.829 61.300 -0.038 0.000 1.227 207 I CB 1.472 39.443 38.000 -0.049 0.000 1.366 207 I HN 0.153 nan 8.210 nan 0.000 0.466 208 G N 3.740 112.525 108.800 -0.026 0.000 2.651 208 G HA2 0.071 4.031 3.960 -0.000 0.000 0.260 208 G HA3 0.071 4.031 3.960 -0.000 0.000 0.260 208 G C 0.716 175.602 174.900 -0.023 0.000 1.216 208 G CA -0.273 44.814 45.100 -0.022 0.000 0.913 208 G HN 0.665 nan 8.290 nan 0.000 0.535 209 E N -0.268 119.921 120.200 -0.018 0.000 2.267 209 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 209 E C 1.777 178.366 176.600 -0.017 0.000 0.998 209 E CA 0.911 57.302 56.400 -0.015 0.000 0.830 209 E CB -0.080 29.614 29.700 -0.009 0.000 0.751 209 E HN 0.599 nan 8.360 nan 0.000 0.491 210 D N 0.110 120.499 120.400 -0.018 0.000 2.137 210 D HA -0.134 4.506 4.640 -0.000 0.000 0.193 210 D C 2.001 178.284 176.300 -0.028 0.000 0.993 210 D CA 2.012 55.999 54.000 -0.021 0.000 0.846 210 D CB -0.619 40.170 40.800 -0.019 0.000 0.990 210 D HN 0.242 nan 8.370 nan 0.000 0.448 211 G N -0.355 108.428 108.800 -0.028 0.000 2.421 211 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 211 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 211 G C 1.883 176.760 174.900 -0.038 0.000 1.143 211 G CA 0.802 45.882 45.100 -0.033 0.000 0.784 211 G HN 0.305 nan 8.290 nan 0.000 0.541 212 V N 0.759 120.651 119.914 -0.036 0.000 2.392 212 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 212 V C 2.174 178.260 176.094 -0.014 0.000 1.059 212 V CA 1.507 63.783 62.300 -0.041 0.000 1.051 212 V CB -0.377 31.421 31.823 -0.042 0.000 0.658 212 V HN 0.418 nan 8.190 nan 0.000 0.455 216 A N 0.931 123.813 122.820 0.102 0.000 1.908 216 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 216 A C 1.704 179.284 177.584 -0.007 0.000 1.181 216 A CA 2.743 54.878 52.037 0.162 0.000 0.627 216 A CB -0.713 18.424 19.000 0.228 0.000 0.818 216 A HN 0.589 nan 8.150 nan 0.000 0.445 217 D N -0.816 119.563 120.400 -0.035 0.000 2.078 217 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 217 D C 1.719 177.960 176.300 -0.098 0.000 0.990 217 D CA 1.165 55.133 54.000 -0.053 0.000 0.827 217 D CB -0.175 40.591 40.800 -0.056 0.000 0.975 217 D HN 0.152 nan 8.370 nan 0.000 0.451 218 L N 0.319 121.440 121.223 -0.170 0.000 2.081 218 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 218 L C 2.392 179.199 176.870 -0.106 0.000 1.080 218 L CA 1.186 55.916 54.840 -0.184 0.000 0.754 218 L CB -0.772 40.969 42.059 -0.529 0.000 0.893 218 L HN 0.391 nan 8.230 nan 0.000 0.433 219 C N -2.114 117.059 119.300 -0.213 0.000 2.481 219 C HA 0.010 4.470 4.460 -0.000 0.000 0.275 219 C C 2.703 177.468 174.990 -0.375 0.000 1.419 219 C CA 0.621 59.372 59.018 -0.446 0.000 1.773 219 C CB -0.841 26.184 27.740 -1.191 0.000 1.862 219 C HN 0.492 nan 8.230 nan 0.000 0.530 220 S N -0.213 115.378 115.700 -0.181 0.000 2.446 220 S HA 0.240 4.710 4.470 -0.000 0.000 0.225 220 S C 0.904 175.518 174.600 0.022 0.000 1.016 220 S CA 0.890 59.102 58.200 0.020 0.000 0.943 220 S CB 0.122 63.354 63.200 0.053 0.000 0.786 220 S HN 0.738 nan 8.310 nan 0.000 0.508 221 G N 1.063 109.853 108.800 -0.016 0.000 2.718 221 G HA2 0.489 4.449 3.960 -0.000 0.000 0.295 221 G HA3 0.489 4.449 3.960 -0.000 0.000 0.295 221 G C -0.627 174.264 174.900 -0.016 0.000 1.421 221 G CA -0.682 44.410 45.100 -0.014 0.000 0.902 221 G HN 0.131 nan 8.290 nan 0.000 0.501 222 T N -0.451 114.085 114.554 -0.029 0.000 2.868 222 T HA 0.714 5.064 4.350 -0.000 0.000 0.292 222 T C 0.058 174.783 174.700 0.042 0.000 1.028 222 T CA -0.542 61.553 62.100 -0.007 0.000 1.059 222 T CB 1.540 70.377 68.868 -0.052 0.000 0.991 222 T HN 0.450 nan 8.240 nan 0.000 0.531 223 R N 0.345 120.915 120.500 0.116 0.000 2.892 223 R HA 0.661 5.001 4.340 -0.000 0.000 0.265 223 R C 0.519 176.889 176.300 0.116 0.000 1.025 223 R CA -0.733 55.432 56.100 0.108 0.000 0.982 223 R CB 1.745 32.120 30.300 0.125 0.000 1.185 223 R HN 0.970 nan 8.270 nan 0.000 0.484 224 G N 0.542 109.379 108.800 0.061 0.000 2.537 224 G HA2 0.235 4.195 3.960 -0.000 0.000 0.273 224 G HA3 0.235 4.195 3.960 -0.000 0.000 0.273 224 G C 1.191 176.115 174.900 0.040 0.000 1.189 224 G CA -0.581 44.550 45.100 0.051 0.000 0.881 224 G HN 0.413 nan 8.290 nan 0.000 0.535 225 I N 0.562 121.154 120.570 0.037 0.000 2.335 225 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 225 I C 1.982 178.074 176.117 -0.042 0.000 1.129 225 I CA 0.978 62.276 61.300 -0.003 0.000 1.402 225 I CB -0.849 37.160 38.000 0.015 0.000 1.069 225 I HN 0.471 nan 8.210 nan 0.000 0.424 226 D N 1.387 121.774 120.400 -0.022 0.000 2.106 226 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 226 D C 0.998 177.271 176.300 -0.044 0.000 0.988 226 D CA 0.747 54.730 54.000 -0.028 0.000 0.845 226 D CB -0.613 40.177 40.800 -0.016 0.000 0.990 226 D HN 0.446 nan 8.370 nan 0.000 0.448 230 R N 0.771 121.241 120.500 -0.050 0.000 2.066 230 R HA 0.285 4.625 4.340 -0.000 0.000 0.224 230 R C 1.716 177.988 176.300 -0.046 0.000 1.122 230 R CA 1.315 57.390 56.100 -0.041 0.000 0.974 230 R CB -0.598 29.681 30.300 -0.034 0.000 0.871 230 R HN 0.409 nan 8.270 nan 0.000 0.435 231 I N 2.591 123.127 120.570 -0.058 0.000 2.335 231 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 231 I C 1.932 178.009 176.117 -0.066 0.000 1.129 231 I CA 2.005 63.267 61.300 -0.064 0.000 1.402 231 I CB -0.345 37.608 38.000 -0.078 0.000 1.069 231 I HN 0.482 nan 8.210 nan 0.000 0.424 232 T N -2.757 111.759 114.554 -0.064 0.000 3.069 232 T HA 0.282 4.632 4.350 -0.000 0.000 0.252 232 T C 1.487 176.168 174.700 -0.032 0.000 1.053 232 T CA 0.349 62.421 62.100 -0.047 0.000 0.964 232 T CB 0.488 69.331 68.868 -0.042 0.000 1.005 232 T HN 0.483 nan 8.240 nan 0.000 0.532 233 G N 1.514 110.293 108.800 -0.034 0.000 2.212 233 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.267 233 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.267 233 G C -0.130 174.758 174.900 -0.020 0.000 1.002 233 G CA 0.638 45.723 45.100 -0.025 0.000 0.729 233 G HN 0.707 nan 8.290 nan 0.000 0.517 234 K N -0.874 119.512 120.400 -0.023 0.000 2.477 234 K HA 0.610 4.930 4.320 -0.000 0.000 0.255 234 K C -0.708 175.879 176.600 -0.021 0.000 0.952 234 K CA -0.734 55.543 56.287 -0.017 0.000 0.826 234 K CB 2.027 34.522 32.500 -0.009 0.000 1.331 234 K HN -0.009 nan 8.250 nan 0.000 0.437 235 S N 1.200 116.891 115.700 -0.016 0.000 2.078 235 S HA 0.213 4.683 4.470 -0.000 0.000 0.168 235 S C -0.376 174.218 174.600 -0.010 0.000 1.542 235 S CA -0.505 57.685 58.200 -0.017 0.000 1.223 235 S CB 0.477 63.668 63.200 -0.015 0.000 1.152 235 S HN 0.488 nan 8.310 nan 0.000 0.452 236 S N 1.460 117.155 115.700 -0.008 0.000 2.617 236 S HA 0.136 4.606 4.470 -0.000 0.000 0.259 236 S C 1.392 175.993 174.600 0.001 0.000 1.301 236 S CA -0.643 57.557 58.200 0.001 0.000 0.984 236 S CB 0.513 63.717 63.200 0.007 0.000 0.954 236 S HN 0.602 nan 8.310 nan 0.000 0.572 237 E N 0.530 120.734 120.200 0.007 0.000 2.204 237 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 237 E C 1.694 178.300 176.600 0.011 0.000 0.989 237 E CA 0.706 57.111 56.400 0.009 0.000 0.824 237 E CB -0.018 29.689 29.700 0.012 0.000 0.756 237 E HN 0.524 nan 8.360 nan 0.000 0.477 238 E N 1.368 121.577 120.200 0.015 0.000 2.077 238 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 238 E C 1.821 178.428 176.600 0.011 0.000 0.989 238 E CA 0.955 57.367 56.400 0.021 0.000 0.800 238 E CB -0.133 29.585 29.700 0.030 0.000 0.746 238 E HN 0.238 nan 8.360 nan 0.000 0.452 239 I N 0.133 120.699 120.570 -0.007 0.000 2.394 239 I HA -0.216 3.953 4.170 -0.000 0.000 0.251 239 I C 2.196 178.304 176.117 -0.015 0.000 1.136 239 I CA 0.933 62.217 61.300 -0.028 0.000 1.425 239 I CB -0.351 37.617 38.000 -0.054 0.000 1.079 239 I HN 0.161 nan 8.210 nan 0.000 0.425 240 A N 0.395 123.211 122.820 -0.007 0.000 1.968 240 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 240 A C 1.804 179.392 177.584 0.006 0.000 1.169 240 A CA 0.570 52.606 52.037 -0.003 0.000 0.638 240 A CB -0.216 18.783 19.000 -0.001 0.000 0.812 240 A HN 0.173 nan 8.150 nan 0.000 0.446 244 A N 0.273 123.100 122.820 0.012 0.000 1.908 244 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 244 A C 2.051 179.647 177.584 0.020 0.000 1.181 244 A CA 2.264 54.309 52.037 0.013 0.000 0.627 244 A CB -0.853 18.155 19.000 0.013 0.000 0.818 244 A HN 0.866 nan 8.150 nan 0.000 0.445 245 V N -0.086 119.843 119.914 0.025 0.000 2.358 245 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 245 V C 2.531 178.644 176.094 0.032 0.000 1.047 245 V CA 2.284 64.602 62.300 0.030 0.000 1.035 245 V CB -0.652 31.184 31.823 0.022 0.000 0.658 245 V HN 0.797 nan 8.190 nan 0.000 0.452 246 E N 0.099 120.316 120.200 0.028 0.000 2.058 246 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 246 E C 1.837 178.454 176.600 0.029 0.000 0.997 246 E CA 1.894 58.312 56.400 0.029 0.000 0.801 246 E CB -0.114 29.603 29.700 0.028 0.000 0.746 246 E HN 0.615 nan 8.360 nan 0.000 0.450 247 D N 0.286 120.698 120.400 0.020 0.000 2.104 247 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 247 D C 2.038 178.344 176.300 0.010 0.000 0.994 247 D CA 0.988 54.994 54.000 0.011 0.000 0.830 247 D CB -0.182 40.620 40.800 0.003 0.000 0.959 247 D HN 0.210 nan 8.370 nan 0.000 0.452 248 L N -0.033 121.202 121.223 0.020 0.000 2.046 248 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 248 L C 2.436 179.355 176.870 0.082 0.000 1.077 248 L CA 0.623 55.474 54.840 0.020 0.000 0.747 248 L CB -0.295 41.798 42.059 0.056 0.000 0.896 248 L HN 0.093 nan 8.230 nan 0.000 0.432 249 L N -0.605 120.694 121.223 0.126 0.000 2.083 249 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 249 L C 2.859 179.819 176.870 0.149 0.000 1.083 249 L CA 1.118 56.070 54.840 0.186 0.000 0.752 249 L CB -0.671 41.442 42.059 0.090 0.000 0.899 249 L HN 0.260 nan 8.230 nan 0.000 0.433 250 A N 0.128 122.991 122.820 0.072 0.000 1.908 250 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 250 A C 2.471 180.075 177.584 0.035 0.000 1.181 250 A CA 2.096 54.162 52.037 0.048 0.000 0.627 250 A CB -0.785 18.228 19.000 0.021 0.000 0.818 250 A HN 0.542 nan 8.150 nan 0.000 0.445 251 S N -2.017 113.673 115.700 -0.016 0.000 2.469 251 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 251 S C 1.534 176.078 174.600 -0.094 0.000 0.998 251 S CA 1.168 59.314 58.200 -0.090 0.000 0.957 251 S CB -0.716 62.374 63.200 -0.183 0.000 0.764 251 S HN 0.648 nan 8.310 nan 0.000 0.514 252 Y N 1.366 121.687 120.300 0.036 0.000 2.482 252 Y HA 0.353 4.903 4.550 0.000 0.000 0.270 252 Y C 1.949 177.883 175.900 0.056 0.000 1.152 252 Y CA -0.015 58.120 58.100 0.059 0.000 1.292 252 Y CB 0.351 38.873 38.460 0.103 0.000 1.070 252 Y HN 0.471 nan 8.280 nan 0.000 0.528 253 G N 0.108 109.012 108.800 0.172 0.000 2.175 253 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 253 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 253 G C -0.258 174.702 174.900 0.101 0.000 0.982 253 G CA 0.090 45.258 45.100 0.113 0.000 0.641 253 G HN 0.054 nan 8.290 nan 0.000 0.527 254 V N 2.015 122.001 119.914 0.120 0.000 2.339 254 V HA 0.470 4.589 4.120 -0.000 0.000 0.261 254 V C 0.568 176.696 176.094 0.057 0.000 1.058 254 V CA 0.067 62.419 62.300 0.085 0.000 0.897 254 V CB 0.761 32.634 31.823 0.083 0.000 1.052 254 V HN 0.407 nan 8.190 nan 0.000 0.480 255 K N 3.120 123.540 120.400 0.033 0.000 2.313 255 K HA 0.587 4.907 4.320 -0.000 0.000 0.235 255 K C 0.262 176.865 176.600 0.005 0.000 1.035 255 K CA -1.071 55.228 56.287 0.019 0.000 0.868 255 K CB 0.835 33.343 32.500 0.012 0.000 1.232 255 K HN 0.410 nan 8.250 nan 0.000 0.459 256 N N -0.742 117.961 118.700 0.005 0.000 2.747 256 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 256 N C -0.741 174.775 175.510 0.010 0.000 1.107 256 N CA 0.414 53.464 53.050 0.000 0.000 0.707 256 N CB -1.644 36.831 38.487 -0.019 0.000 1.054 256 N HN 0.237 nan 8.380 nan 0.000 0.555 257 V N 1.092 121.021 119.914 0.023 0.000 2.715 257 V HA 0.146 4.266 4.120 -0.000 0.000 0.299 257 V C 1.057 177.178 176.094 0.045 0.000 1.054 257 V CA 0.236 62.558 62.300 0.036 0.000 1.077 257 V CB 1.153 32.997 31.823 0.036 0.000 0.972 257 V HN 0.113 nan 8.190 nan 0.000 0.484 258 R N 2.617 123.146 120.500 0.048 0.000 2.803 258 R HA 0.407 4.747 4.340 -0.000 0.000 0.276 258 R C -1.098 175.253 176.300 0.084 0.000 0.978 258 R CA -0.874 55.260 56.100 0.055 0.000 0.939 258 R CB 1.744 32.048 30.300 0.008 0.000 1.179 258 R HN 0.689 nan 8.270 nan 0.000 0.472 259 Y N 1.154 121.462 120.300 0.012 0.000 2.335 259 Y HA 0.247 4.797 4.550 -0.000 0.000 0.339 259 Y C -0.678 175.242 175.900 0.033 0.000 0.987 259 Y CA -0.498 57.619 58.100 0.028 0.000 1.140 259 Y CB 0.974 39.456 38.460 0.037 0.000 1.173 259 Y HN 0.394 nan 8.280 nan 0.000 0.486 260 D N 6.069 126.098 120.400 -0.617 0.000 2.453 260 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 260 D C 0.179 176.152 176.300 -0.545 0.000 1.088 260 D CA -0.363 53.391 54.000 -0.409 0.000 0.854 260 D CB 0.598 41.261 40.800 -0.229 0.000 1.076 260 D HN 0.644 nan 8.370 nan 0.000 0.533 261 F N 3.043 122.699 119.950 -0.489 0.000 2.216 261 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 261 F C 2.286 177.989 175.800 -0.163 0.000 1.085 261 F CA 1.652 59.500 58.000 -0.253 0.000 1.326 261 F CB 0.146 39.143 39.000 -0.005 0.000 1.027 261 F HN 0.390 nan 8.300 nan 0.000 0.497 262 S N -0.168 115.502 115.700 -0.050 0.000 2.555 262 S HA 0.011 4.481 4.470 -0.000 0.000 0.230 262 S C 0.880 175.438 174.600 -0.069 0.000 0.978 262 S CA 0.074 58.242 58.200 -0.053 0.000 0.934 262 S CB -1.140 62.075 63.200 0.025 0.000 0.766 262 S HN 0.291 nan 8.310 nan 0.000 0.533 263 I N 3.190 123.674 120.570 -0.144 0.000 2.293 263 I HA 0.104 4.274 4.170 -0.000 0.000 0.299 263 I C 0.891 176.898 176.117 -0.182 0.000 1.153 263 I CA -0.378 60.847 61.300 -0.125 0.000 1.302 263 I CB 0.742 38.655 38.000 -0.145 0.000 1.460 263 I HN 0.239 nan 8.210 nan 0.000 0.552 264 V N 1.772 121.609 119.914 -0.129 0.000 3.502 264 V HA 0.289 4.409 4.120 -0.000 0.000 0.288 264 V C 1.086 177.158 176.094 -0.037 0.000 1.461 264 V CA -0.331 61.860 62.300 -0.181 0.000 1.029 264 V CB -0.283 31.417 31.823 -0.206 0.000 0.843 264 V HN 0.520 nan 8.190 nan 0.000 0.438 265 R N 1.710 122.230 120.500 0.034 0.000 2.484 265 R HA 0.432 4.772 4.340 -0.000 0.000 0.293 265 R C 1.408 177.809 176.300 0.169 0.000 1.023 265 R CA 1.095 57.256 56.100 0.101 0.000 1.037 265 R CB 0.377 30.731 30.300 0.091 0.000 0.951 265 R HN 0.784 nan 8.270 nan 0.000 0.418 266 G N 2.396 111.325 108.800 0.214 0.000 2.175 266 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 266 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 266 G C 0.566 175.708 174.900 0.404 0.000 0.982 266 G CA -0.161 45.127 45.100 0.314 0.000 0.641 266 G HN 0.521 nan 8.290 nan 0.000 0.527 267 L N 2.083 123.486 121.223 0.300 0.000 2.351 267 L HA -0.006 4.334 4.340 -0.000 0.000 0.220 267 L C 2.897 180.032 176.870 0.441 0.000 1.127 267 L CA 2.814 57.810 54.840 0.259 0.000 0.786 267 L CB -0.425 41.576 42.059 -0.097 0.000 0.914 267 L HN 0.716 nan 8.230 nan 0.000 0.443 268 S N -2.952 113.003 115.700 0.426 0.000 2.470 268 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 268 S C 1.924 176.639 174.600 0.191 0.000 1.006 268 S CA 0.390 58.717 58.200 0.211 0.000 0.934 268 S CB -0.555 62.618 63.200 -0.044 0.000 0.778 268 S HN 0.463 nan 8.310 nan 0.000 0.517 269 Y N 1.470 121.788 120.300 0.028 0.000 2.266 269 Y HA 0.356 4.906 4.550 0.000 0.000 0.294 269 Y C 0.171 176.014 175.900 -0.094 0.000 1.127 269 Y CA -1.106 56.925 58.100 -0.114 0.000 1.140 269 Y CB -0.459 37.808 38.460 -0.322 0.000 1.071 269 Y HN 0.170 nan 8.280 nan 0.000 0.525 270 Y N 0.816 121.142 120.300 0.043 0.000 2.397 270 Y HA 0.128 4.678 4.550 -0.000 0.000 0.335 270 Y C 1.859 177.772 175.900 0.021 0.000 1.213 270 Y CA 0.801 58.885 58.100 -0.027 0.000 1.391 270 Y CB 0.940 39.429 38.460 0.048 0.000 1.293 270 Y HN 0.141 nan 8.280 nan 0.000 0.557 271 T N -2.107 112.547 114.554 0.167 0.000 2.990 271 T HA 0.394 4.744 4.350 -0.000 0.000 0.249 271 T C 0.859 175.628 174.700 0.116 0.000 1.039 271 T CA 0.407 62.577 62.100 0.117 0.000 1.036 271 T CB 0.062 68.966 68.868 0.060 0.000 0.994 271 T HN 0.758 nan 8.240 nan 0.000 0.489 272 G N 0.967 109.848 108.800 0.134 0.000 3.340 272 G HA2 0.617 4.577 3.960 -0.000 0.000 0.176 272 G HA3 0.617 4.577 3.960 -0.000 0.000 0.176 272 G C -0.759 174.192 174.900 0.085 0.000 1.103 272 G CA -0.910 44.249 45.100 0.097 0.000 0.779 272 G HN 0.453 nan 8.290 nan 0.000 0.673 273 I N 0.933 121.549 120.570 0.077 0.000 2.892 273 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 273 I C -0.035 176.093 176.117 0.019 0.000 1.205 273 I CA -0.289 61.048 61.300 0.061 0.000 1.409 273 I CB 1.012 39.057 38.000 0.074 0.000 1.367 273 I HN 0.355 nan 8.210 nan 0.000 0.597 274 V N 4.797 124.693 119.914 -0.030 0.000 2.971 274 V HA 0.734 4.854 4.120 -0.000 0.000 0.309 274 V C -0.949 175.158 176.094 0.021 0.000 1.130 274 V CA -0.730 61.455 62.300 -0.191 0.000 0.964 274 V CB 1.477 33.046 31.823 -0.424 0.000 1.029 274 V HN 0.819 nan 8.190 nan 0.000 0.427 275 F N 0.004 119.839 119.950 -0.191 0.000 2.686 275 F HA 0.969 5.496 4.527 0.000 0.000 0.311 275 F C -0.918 174.826 175.800 -0.093 0.000 1.128 275 F CA -0.679 57.251 58.000 -0.117 0.000 0.946 275 F CB 1.939 40.889 39.000 -0.083 0.000 1.336 275 F HN 0.665 nan 8.300 nan 0.000 0.457 276 E N 0.627 120.786 120.200 -0.068 0.000 2.413 276 E HA 0.637 4.987 4.350 -0.000 0.000 0.277 276 E C -1.684 174.964 176.600 0.080 0.000 0.958 276 E CA -1.548 54.772 56.400 -0.134 0.000 0.779 276 E CB 2.407 32.073 29.700 -0.057 0.000 1.278 276 E HN 0.896 nan 8.360 nan 0.000 0.456 277 A N 2.047 124.889 122.820 0.035 0.000 2.322 277 A HA 0.328 4.648 4.320 -0.000 0.000 0.327 277 A C -1.310 176.375 177.584 0.167 0.000 1.394 277 A CA -0.321 51.785 52.037 0.116 0.000 0.921 277 A CB -0.199 18.759 19.000 -0.071 0.000 1.153 277 A HN 0.589 nan 8.150 nan 0.000 0.523 278 Y N 2.200 122.562 120.300 0.103 0.000 2.319 278 Y HA 0.384 4.933 4.550 -0.000 0.000 0.328 278 Y C 0.140 176.112 175.900 0.120 0.000 1.133 278 Y CA -0.441 57.709 58.100 0.084 0.000 1.265 278 Y CB 0.809 39.301 38.460 0.053 0.000 1.218 278 Y HN 0.683 nan 8.280 nan 0.000 0.508 279 D N 5.133 125.258 120.400 -0.459 0.000 2.325 279 D HA 0.160 4.800 4.640 -0.000 0.000 0.251 279 D C 0.779 176.830 176.300 -0.414 0.000 1.196 279 D CA -0.237 53.596 54.000 -0.278 0.000 0.866 279 D CB 0.839 41.584 40.800 -0.093 0.000 1.101 279 D HN 0.560 nan 8.370 nan 0.000 0.476 280 R N 2.234 122.712 120.500 -0.037 0.000 2.096 280 R HA -0.111 4.229 4.340 -0.000 0.000 0.240 280 R C 1.539 177.844 176.300 0.009 0.000 1.139 280 R CA 0.994 57.142 56.100 0.080 0.000 0.952 280 R CB -0.993 29.350 30.300 0.072 0.000 0.854 280 R HN 0.396 nan 8.270 nan 0.000 0.436 281 S N 0.134 115.814 115.700 -0.033 0.000 2.653 281 S HA 0.039 4.509 4.470 -0.000 0.000 0.233 281 S C 1.067 175.600 174.600 -0.112 0.000 0.970 281 S CA 0.654 58.826 58.200 -0.046 0.000 0.947 281 S CB -0.273 62.910 63.200 -0.029 0.000 0.771 281 S HN 0.669 nan 8.310 nan 0.000 0.538 282 G N 1.561 110.247 108.800 -0.190 0.000 2.379 282 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.297 282 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.297 282 G C 0.501 175.231 174.900 -0.284 0.000 1.004 282 G CA 0.877 45.829 45.100 -0.247 0.000 0.921 282 G HN 0.568 nan 8.290 nan 0.000 0.511 283 Q N -1.553 118.019 119.800 -0.379 0.000 2.304 283 Q HA 0.324 4.664 4.340 -0.000 0.000 0.204 283 Q C 0.120 175.604 176.000 -0.861 0.000 0.936 283 Q CA 0.449 55.855 55.803 -0.660 0.000 0.878 283 Q CB 0.345 28.546 28.738 -0.896 0.000 0.983 283 Q HN 0.513 nan 8.270 nan 0.000 0.516 284 F N -0.249 119.591 119.950 -0.183 0.000 2.477 284 F HA 0.416 4.943 4.527 -0.000 0.000 0.335 284 F C 0.782 176.439 175.800 -0.237 0.000 1.130 284 F CA -0.897 57.005 58.000 -0.163 0.000 0.948 284 F CB 1.228 40.156 39.000 -0.119 0.000 1.154 284 F HN -0.127 nan 8.300 nan 0.000 0.439 285 R N 2.249 122.730 120.500 -0.031 0.000 2.115 285 R HA 0.235 4.575 4.340 -0.000 0.000 0.230 285 R C -0.043 176.293 176.300 0.061 0.000 1.111 285 R CA 1.188 57.276 56.100 -0.021 0.000 0.976 285 R CB 0.130 30.433 30.300 0.006 0.000 0.870 285 R HN 0.721 nan 8.270 nan 0.000 0.445 286 A N 0.083 122.934 122.820 0.051 0.000 2.651 286 A HA 0.332 4.652 4.320 -0.000 0.000 0.290 286 A C 0.321 177.900 177.584 -0.008 0.000 1.185 286 A CA -0.642 51.411 52.037 0.027 0.000 0.746 286 A CB 0.625 19.628 19.000 0.005 0.000 1.213 286 A HN 0.243 nan 8.150 nan 0.000 0.429 287 I N 1.160 121.709 120.570 -0.034 0.000 2.286 287 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 287 I C 0.532 176.582 176.117 -0.112 0.000 1.115 287 I CA 1.474 62.708 61.300 -0.110 0.000 1.392 287 I CB -0.196 37.729 38.000 -0.125 0.000 1.065 287 I HN 0.706 nan 8.210 nan 0.000 0.418 288 L N -2.673 118.485 121.223 -0.109 0.000 2.765 288 L HA 0.972 5.312 4.340 -0.000 0.000 0.263 288 L C -0.621 176.133 176.870 -0.194 0.000 1.068 288 L CA -0.539 54.242 54.840 -0.098 0.000 0.903 288 L CB 1.277 43.285 42.059 -0.086 0.000 1.512 288 L HN -0.078 nan 8.230 nan 0.000 0.404 289 G N -2.394 106.269 108.800 -0.229 0.000 2.342 289 G HA2 0.784 4.744 3.960 -0.000 0.000 0.297 289 G HA3 0.784 4.744 3.960 -0.000 0.000 0.297 289 G C -0.826 173.806 174.900 -0.447 0.000 1.313 289 G CA 0.385 45.133 45.100 -0.587 0.000 0.830 289 G HN 1.812 nan 8.290 nan 0.000 0.506 290 G N -2.126 106.266 108.800 -0.680 0.000 2.452 290 G HA2 0.869 4.829 3.960 -0.000 0.000 0.224 290 G HA3 0.869 4.829 3.960 -0.000 0.000 0.224 290 G C 0.032 174.737 174.900 -0.324 0.000 1.208 290 G CA 1.203 46.183 45.100 -0.200 0.000 0.946 290 G HN 2.626 nan 8.290 nan 0.000 0.481 291 G N -1.177 107.695 108.800 0.120 0.000 2.343 291 G HA2 0.574 4.534 3.960 -0.000 0.000 0.289 291 G HA3 0.574 4.534 3.960 -0.000 0.000 0.289 291 G C -1.091 174.093 174.900 0.474 0.000 1.295 291 G CA 0.122 45.288 45.100 0.111 0.000 0.869 291 G HN 1.041 nan 8.290 nan 0.000 0.522 292 R N -0.697 120.034 120.500 0.386 0.000 2.357 292 R HA 0.623 4.963 4.340 -0.000 0.000 0.296 292 R C -0.578 175.979 176.300 0.429 0.000 1.052 292 R CA -0.627 55.681 56.100 0.347 0.000 0.988 292 R CB 0.405 30.796 30.300 0.153 0.000 1.025 292 R HN 0.990 nan 8.270 nan 0.000 0.469 293 Y N 1.796 122.102 120.300 0.011 0.000 2.497 293 Y HA 0.347 4.897 4.550 0.000 0.000 0.333 293 Y C -0.586 175.230 175.900 -0.140 0.000 1.046 293 Y CA -1.068 56.895 58.100 -0.230 0.000 1.160 293 Y CB 0.662 38.718 38.460 -0.672 0.000 1.123 293 Y HN 0.557 nan 8.280 nan 0.000 0.638 294 D N 0.729 121.042 120.400 -0.145 0.000 2.384 294 D HA -0.138 4.502 4.640 -0.000 0.000 0.222 294 D C 0.757 177.009 176.300 -0.080 0.000 0.976 294 D CA 0.916 54.837 54.000 -0.133 0.000 0.915 294 D CB 0.193 40.953 40.800 -0.067 0.000 0.896 294 D HN 0.627 nan 8.370 nan 0.000 0.523 295 N N 0.035 118.702 118.700 -0.055 0.000 2.322 295 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 295 N C 1.783 177.307 175.510 0.022 0.000 1.088 295 N CA -0.120 52.922 53.050 -0.013 0.000 0.885 295 N CB 0.373 38.862 38.487 0.003 0.000 1.013 295 N HN 0.151 nan 8.380 nan 0.000 0.472 296 L N 1.806 123.067 121.223 0.063 0.000 2.012 296 L HA -0.052 4.287 4.340 -0.000 0.000 0.210 296 L C 2.156 179.077 176.870 0.085 0.000 1.073 296 L CA 1.637 56.569 54.840 0.153 0.000 0.748 296 L CB -0.843 41.430 42.059 0.356 0.000 0.891 296 L HN 0.078 nan 8.230 nan 0.000 0.431 297 A N -1.248 121.598 122.820 0.042 0.000 1.883 297 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 297 A C 2.402 179.977 177.584 -0.016 0.000 1.186 297 A CA 2.253 54.285 52.037 -0.009 0.000 0.624 297 A CB -1.186 17.784 19.000 -0.051 0.000 0.822 297 A HN 0.557 nan 8.150 nan 0.000 0.444 298 S N -0.376 115.317 115.700 -0.012 0.000 2.353 298 S HA -0.048 4.422 4.470 -0.000 0.000 0.222 298 S C 1.119 175.716 174.600 -0.004 0.000 1.035 298 S CA 0.807 59.000 58.200 -0.012 0.000 1.025 298 S CB -0.606 62.589 63.200 -0.009 0.000 0.902 298 S HN 0.461 nan 8.310 nan 0.000 0.440 302 G N 1.629 110.415 108.800 -0.023 0.000 2.234 302 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 302 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 302 G C -0.224 174.663 174.900 -0.022 0.000 0.997 302 G CA 0.324 45.412 45.100 -0.019 0.000 0.623 302 G HN 0.836 nan 8.290 nan 0.000 0.514 303 E N 1.474 121.656 120.200 -0.030 0.000 2.194 303 E HA 0.496 4.846 4.350 -0.000 0.000 0.284 303 E C 0.277 176.853 176.600 -0.039 0.000 1.035 303 E CA 0.055 56.434 56.400 -0.036 0.000 0.836 303 E CB 0.634 30.306 29.700 -0.046 0.000 1.070 303 E HN 0.173 nan 8.360 nan 0.000 0.401 304 S N 3.487 119.167 115.700 -0.033 0.000 2.516 304 S HA 0.203 4.673 4.470 -0.000 0.000 0.282 304 S C -0.615 173.958 174.600 -0.044 0.000 1.286 304 S CA -0.480 57.700 58.200 -0.034 0.000 1.066 304 S CB 0.288 63.473 63.200 -0.026 0.000 0.884 304 S HN 0.345 nan 8.310 nan 0.000 0.491 305 V N 8.123 128.007 119.914 -0.050 0.000 2.559 305 V HA 0.348 4.468 4.120 -0.000 0.000 0.289 305 V C -2.486 173.575 176.094 -0.054 0.000 1.036 305 V CA -1.610 60.658 62.300 -0.053 0.000 0.887 305 V CB 1.456 33.234 31.823 -0.075 0.000 1.022 305 V HN 0.704 nan 8.190 nan 0.000 0.442 306 P HA 0.503 nan 4.420 nan 0.000 0.269 306 P C -0.563 176.657 177.300 -0.132 0.000 1.209 306 P CA 0.212 63.257 63.100 -0.092 0.000 0.776 306 P CB 0.848 32.510 31.700 -0.064 0.000 0.876 307 A N 1.923 124.565 122.820 -0.297 0.000 2.517 307 A HA 0.654 4.973 4.320 -0.000 0.000 0.297 307 A C -1.354 175.939 177.584 -0.486 0.000 1.050 307 A CA -0.483 51.242 52.037 -0.520 0.000 0.694 307 A CB 1.212 19.715 19.000 -0.828 0.000 1.277 307 A HN 0.265 nan 8.150 nan 0.000 0.400 308 V N 0.033 119.795 119.914 -0.253 0.000 2.888 308 V HA 1.014 5.134 4.120 -0.000 0.000 0.309 308 V C 0.351 176.539 176.094 0.157 0.000 1.114 308 V CA 0.043 62.388 62.300 0.074 0.000 0.940 308 V CB 1.288 33.157 31.823 0.076 0.000 1.021 308 V HN 2.109 nan 8.190 nan 0.000 0.426 309 G N 2.008 111.024 108.800 0.360 0.000 2.342 309 G HA2 0.768 4.728 3.960 -0.000 0.000 0.297 309 G HA3 0.768 4.728 3.960 -0.000 0.000 0.297 309 G C -1.781 173.365 174.900 0.410 0.000 1.313 309 G CA -0.128 45.150 45.100 0.297 0.000 0.830 309 G HN 1.612 nan 8.290 nan 0.000 0.506 310 F N -1.608 118.447 119.950 0.174 0.000 2.662 310 F HA 0.921 5.448 4.527 -0.000 0.000 0.312 310 F C 0.113 175.944 175.800 0.052 0.000 1.113 310 F CA -0.635 57.416 58.000 0.084 0.000 0.951 310 F CB 1.417 40.494 39.000 0.128 0.000 1.344 310 F HN 1.016 nan 8.300 nan 0.000 0.462 314 D N 0.227 120.846 120.400 0.365 0.000 2.149 314 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 314 D C 2.201 178.586 176.300 0.142 0.000 0.972 314 D CA 1.274 55.453 54.000 0.298 0.000 0.835 314 D CB -0.073 40.969 40.800 0.405 0.000 0.966 314 D HN 0.529 nan 8.370 nan 0.000 0.476 315 A N 1.555 124.449 122.820 0.124 0.000 1.859 315 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 315 A C 2.619 180.201 177.584 -0.005 0.000 1.198 315 A CA 2.307 54.400 52.037 0.093 0.000 0.629 315 A CB -1.296 17.800 19.000 0.161 0.000 0.830 315 A HN 0.232 nan 8.150 nan 0.000 0.446 316 V N 0.206 120.053 119.914 -0.111 0.000 2.490 316 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 316 V C 2.192 178.085 176.094 -0.336 0.000 1.061 316 V CA 1.983 64.076 62.300 -0.345 0.000 1.064 316 V CB -0.513 31.030 31.823 -0.467 0.000 0.670 316 V HN 0.501 nan 8.190 nan 0.000 0.461 317 I N -0.049 120.418 120.570 -0.172 0.000 2.252 317 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 317 I C 2.734 178.809 176.117 -0.071 0.000 1.102 317 I CA 2.039 63.264 61.300 -0.125 0.000 1.385 317 I CB -1.558 36.403 38.000 -0.065 0.000 1.064 317 I HN 0.392 nan 8.210 nan 0.000 0.414 318 S N 0.856 116.538 115.700 -0.030 0.000 2.359 318 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 318 S C 2.118 176.723 174.600 0.008 0.000 1.035 318 S CA 1.266 59.471 58.200 0.009 0.000 1.018 318 S CB -0.169 63.056 63.200 0.042 0.000 0.876 318 S HN 0.364 nan 8.310 nan 0.000 0.448 319 L N 0.775 121.989 121.223 -0.016 0.000 2.093 319 L HA -0.053 4.286 4.340 -0.000 0.000 0.208 319 L C 2.355 179.246 176.870 0.035 0.000 1.085 319 L CA 0.879 55.739 54.840 0.034 0.000 0.755 319 L CB -0.509 41.604 42.059 0.090 0.000 0.904 319 L HN 0.330 nan 8.230 nan 0.000 0.435 320 L N -0.562 120.631 121.223 -0.050 0.000 2.056 320 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 320 L C 2.522 179.409 176.870 0.029 0.000 1.078 320 L CA 1.097 55.935 54.840 -0.003 0.000 0.749 320 L CB -0.438 41.574 42.059 -0.077 0.000 0.901 320 L HN 0.249 nan 8.230 nan 0.000 0.433 321 L N -0.298 120.939 121.223 0.024 0.000 2.042 321 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 321 L C 2.690 179.580 176.870 0.032 0.000 1.076 321 L CA 1.525 56.393 54.840 0.046 0.000 0.749 321 L CB -0.516 41.585 42.059 0.071 0.000 0.893 321 L HN 0.265 nan 8.230 nan 0.000 0.432 322 K N -0.313 120.106 120.400 0.032 0.000 2.001 322 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 322 K C 2.216 178.835 176.600 0.033 0.000 1.048 322 K CA 1.090 57.394 56.287 0.027 0.000 0.932 322 K CB -0.274 32.246 32.500 0.034 0.000 0.715 322 K HN 0.159 nan 8.250 nan 0.000 0.437 323 R N 1.412 121.943 120.500 0.052 0.000 2.112 323 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 323 R C 1.412 177.737 176.300 0.042 0.000 1.137 323 R CA 1.689 57.824 56.100 0.057 0.000 0.944 323 R CB 0.031 30.388 30.300 0.095 0.000 0.857 323 R HN 0.124 nan 8.270 nan 0.000 0.435 324 E N 0.588 120.814 120.200 0.044 0.000 2.494 324 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 324 E C -0.059 176.554 176.600 0.021 0.000 1.074 324 E CA -0.046 56.375 56.400 0.035 0.000 0.867 324 E CB -0.373 29.354 29.700 0.045 0.000 0.924 324 E HN 0.332 nan 8.360 nan 0.000 0.502 325 N N 1.110 119.819 118.700 0.014 0.000 2.688 325 N HA -0.178 4.562 4.740 -0.000 0.000 0.258 325 N C -0.762 174.740 175.510 -0.013 0.000 1.016 325 N CA 0.213 53.262 53.050 -0.002 0.000 0.747 325 N CB -0.995 37.490 38.487 -0.004 0.000 0.895 325 N HN -0.089 nan 8.380 nan 0.000 0.543 326 V N 2.217 122.123 119.914 -0.013 0.000 2.637 326 V HA 0.040 4.160 4.120 -0.000 0.000 0.296 326 V C 0.709 176.742 176.094 -0.101 0.000 1.046 326 V CA -0.000 62.280 62.300 -0.033 0.000 1.066 326 V CB 1.565 33.394 31.823 0.009 0.000 0.968 326 V HN 0.225 nan 8.190 nan 0.000 0.483 327 Q N 4.574 124.303 119.800 -0.119 0.000 2.294 327 Q HA 0.473 4.812 4.340 -0.000 0.000 0.257 327 Q C -0.481 175.339 176.000 -0.299 0.000 0.955 327 Q CA -0.055 55.651 55.803 -0.161 0.000 0.936 327 Q CB 1.401 30.073 28.738 -0.110 0.000 1.188 327 Q HN 0.597 nan 8.270 nan 0.000 0.420 328 I N 4.906 125.256 120.570 -0.366 0.000 2.315 328 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 328 I C -1.718 174.196 176.117 -0.338 0.000 1.006 328 I CA -1.879 59.071 61.300 -0.582 0.000 1.265 328 I CB 0.906 38.576 38.000 -0.550 0.000 1.387 328 I HN 0.296 nan 8.210 nan 0.000 0.475 329 P HA 0.318 nan 4.420 nan 0.000 0.272 329 P C -0.794 176.454 177.300 -0.086 0.000 1.240 329 P CA -0.511 62.509 63.100 -0.133 0.000 0.791 329 P CB 0.544 32.204 31.700 -0.066 0.000 0.978 330 R N 1.200 121.671 120.500 -0.049 0.000 2.393 330 R HA 0.151 4.491 4.340 -0.000 0.000 0.315 330 R C 0.678 176.979 176.300 0.002 0.000 0.952 330 R CA -0.451 55.636 56.100 -0.022 0.000 0.842 330 R CB 1.337 31.625 30.300 -0.021 0.000 1.163 330 R HN 0.406 nan 8.270 nan 0.000 0.450 331 E N 1.954 122.165 120.200 0.019 0.000 2.033 331 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 331 E C -0.138 176.479 176.600 0.030 0.000 1.011 331 E CA 1.692 58.109 56.400 0.030 0.000 0.815 331 E CB 0.175 29.898 29.700 0.038 0.000 0.755 331 E HN 0.352 nan 8.360 nan 0.000 0.451 332 K N -0.097 120.324 120.400 0.034 0.000 2.306 332 K HA 0.428 4.748 4.320 -0.000 0.000 0.236 332 K C -0.534 176.099 176.600 0.055 0.000 1.013 332 K CA -0.832 55.482 56.287 0.045 0.000 0.857 332 K CB 1.657 34.188 32.500 0.051 0.000 1.214 332 K HN -0.186 nan 8.250 nan 0.000 0.449 333 K N 0.757 121.203 120.400 0.077 0.000 2.218 333 K HA 0.177 4.497 4.320 -0.000 0.000 0.276 333 K C -0.302 176.378 176.600 0.134 0.000 1.022 333 K CA -0.227 56.129 56.287 0.115 0.000 0.946 333 K CB 1.513 34.115 32.500 0.170 0.000 1.000 333 K HN 0.346 nan 8.250 nan 0.000 0.468 334 S N 1.869 117.656 115.700 0.145 0.000 2.475 334 S HA 0.501 4.971 4.470 -0.000 0.000 0.298 334 S C -0.898 173.831 174.600 0.215 0.000 1.119 334 S CA -0.746 57.542 58.200 0.148 0.000 1.085 334 S CB 0.796 64.057 63.200 0.102 0.000 1.028 334 S HN 0.278 nan 8.310 nan 0.000 0.489 335 V N 5.403 125.448 119.914 0.218 0.000 2.638 335 V HA 0.434 4.554 4.120 -0.000 0.000 0.306 335 V C -1.140 175.120 176.094 0.277 0.000 1.052 335 V CA -0.830 61.628 62.300 0.263 0.000 0.885 335 V CB 1.490 33.446 31.823 0.221 0.000 0.999 335 V HN 0.912 nan 8.190 nan 0.000 0.424 336 Y N 5.225 125.617 120.300 0.153 0.000 2.360 336 Y HA 0.768 5.318 4.550 -0.000 0.000 0.337 336 Y C -0.522 175.471 175.900 0.156 0.000 1.039 336 Y CA -0.703 57.486 58.100 0.148 0.000 1.109 336 Y CB 1.445 39.989 38.460 0.138 0.000 1.201 336 Y HN 0.556 nan 8.280 nan 0.000 0.458 337 I N 7.148 127.476 120.570 -0.404 0.000 2.436 337 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 337 I C -0.721 175.104 176.117 -0.487 0.000 1.010 337 I CA -0.636 60.508 61.300 -0.259 0.000 1.098 337 I CB 1.035 39.038 38.000 0.005 0.000 1.266 337 I HN 0.799 nan 8.210 nan 0.000 0.434 338 C N 4.837 123.977 119.300 -0.267 0.000 3.213 338 C HA 0.901 5.361 4.460 -0.000 0.000 0.319 338 C C -0.661 174.350 174.990 0.035 0.000 1.386 338 C CA -0.828 58.085 59.018 -0.175 0.000 1.494 338 C CB 2.276 29.940 27.740 -0.127 0.000 1.905 338 C HN 0.901 nan 8.230 nan 0.000 0.456 339 R N 0.466 120.985 120.500 0.032 0.000 2.867 339 R HA 0.892 5.232 4.340 -0.000 0.000 0.268 339 R C -2.071 174.261 176.300 0.054 0.000 1.014 339 R CA -0.757 55.386 56.100 0.072 0.000 0.946 339 R CB 1.245 31.565 30.300 0.033 0.000 1.208 339 R HN 1.363 nan 8.270 nan 0.000 0.477 340 V N 0.863 120.812 119.914 0.058 0.000 2.569 340 V HA 0.669 4.789 4.120 -0.000 0.000 0.301 340 V C -0.186 175.929 176.094 0.035 0.000 1.044 340 V CA 0.866 63.191 62.300 0.041 0.000 0.874 340 V CB 0.926 32.773 31.823 0.040 0.000 1.002 340 V HN 1.357 nan 8.190 nan 0.000 0.424 341 G N 5.934 114.748 108.800 0.024 0.000 2.756 341 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.678 341 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.678 341 G C -0.548 174.360 174.900 0.014 0.000 1.349 341 G CA -0.257 44.854 45.100 0.018 0.000 0.847 341 G HN 1.378 nan 8.290 nan 0.000 0.548 342 K N 0.176 120.581 120.400 0.009 0.000 2.402 342 K HA 0.480 4.800 4.320 -0.000 0.000 0.285 342 K C -0.170 176.430 176.600 0.000 0.000 1.054 342 K CA 0.218 56.506 56.287 0.001 0.000 1.001 342 K CB 0.735 33.235 32.500 -0.000 0.000 0.946 342 K HN 0.635 nan 8.250 nan 0.000 0.473 343 I N 2.663 123.224 120.570 -0.014 0.000 2.610 343 I HA 0.096 4.266 4.170 -0.000 0.000 0.289 343 I C -0.564 175.511 176.117 -0.070 0.000 1.163 343 I CA -0.912 60.367 61.300 -0.035 0.000 1.044 343 I CB 2.076 40.060 38.000 -0.026 0.000 1.251 343 I HN 0.625 nan 8.210 nan 0.000 0.424 344 N N 3.565 122.219 118.700 -0.078 0.000 2.412 344 N HA 0.016 4.756 4.740 -0.000 0.000 0.258 344 N C 0.832 176.269 175.510 -0.122 0.000 1.236 344 N CA -0.108 52.893 53.050 -0.082 0.000 0.882 344 N CB 0.827 39.275 38.487 -0.066 0.000 1.066 344 N HN 0.511 nan 8.380 nan 0.000 0.465 345 S N 0.959 116.602 115.700 -0.094 0.000 2.399 345 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 345 S C 2.140 176.676 174.600 -0.108 0.000 1.022 345 S CA 1.287 59.426 58.200 -0.102 0.000 0.983 345 S CB -0.194 62.967 63.200 -0.065 0.000 0.803 345 S HN 0.787 nan 8.310 nan 0.000 0.480 346 S N 1.231 116.880 115.700 -0.085 0.000 2.383 346 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 346 S C 0.992 175.541 174.600 -0.084 0.000 1.030 346 S CA 0.342 58.501 58.200 -0.070 0.000 1.002 346 S CB -0.614 62.556 63.200 -0.050 0.000 0.829 346 S HN 0.378 nan 8.310 nan 0.000 0.467 350 E N 0.471 120.657 120.200 -0.022 0.000 2.070 350 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 350 E C 1.034 177.554 176.600 -0.133 0.000 1.004 350 E CA 1.572 57.920 56.400 -0.087 0.000 0.805 350 E CB -0.185 29.438 29.700 -0.128 0.000 0.744 350 E HN 0.400 nan 8.360 nan 0.000 0.451 351 Y N 0.497 120.812 120.300 0.025 0.000 2.373 351 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 351 Y C 2.770 178.710 175.900 0.066 0.000 1.129 351 Y CA 1.194 59.340 58.100 0.078 0.000 1.226 351 Y CB -0.008 38.564 38.460 0.187 0.000 1.000 351 Y HN 0.089 nan 8.280 nan 0.000 0.549 352 S N 0.118 115.916 115.700 0.163 0.000 2.406 352 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 352 S C 2.016 176.656 174.600 0.067 0.000 1.020 352 S CA 0.922 59.190 58.200 0.114 0.000 0.965 352 S CB -0.408 62.844 63.200 0.087 0.000 0.798 352 S HN 0.470 nan 8.310 nan 0.000 0.488 353 R N 1.707 122.226 120.500 0.031 0.000 2.081 353 R HA 0.027 4.367 4.340 -0.000 0.000 0.235 353 R C 2.221 178.523 176.300 0.002 0.000 1.131 353 R CA 1.424 57.529 56.100 0.007 0.000 0.960 353 R CB -0.245 30.044 30.300 -0.018 0.000 0.856 353 R HN 0.372 nan 8.270 nan 0.000 0.436 354 K N 0.243 120.632 120.400 -0.018 0.000 2.148 354 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 354 K C 2.062 178.678 176.600 0.027 0.000 1.050 354 K CA 1.293 57.569 56.287 -0.020 0.000 0.942 354 K CB -0.042 32.412 32.500 -0.076 0.000 0.724 354 K HN 0.258 nan 8.250 nan 0.000 0.446 355 L N 0.179 121.440 121.223 0.062 0.000 2.109 355 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 355 L C 2.351 179.255 176.870 0.057 0.000 1.086 355 L CA 1.015 55.898 54.840 0.073 0.000 0.760 355 L CB -0.191 41.930 42.059 0.104 0.000 0.910 355 L HN 0.104 nan 8.230 nan 0.000 0.437 356 R N 0.070 120.602 120.500 0.052 0.000 2.090 356 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 356 R C 1.930 178.250 176.300 0.033 0.000 1.110 356 R CA 1.021 57.148 56.100 0.046 0.000 0.973 356 R CB -0.138 30.187 30.300 0.043 0.000 0.869 356 R HN 0.394 nan 8.270 nan 0.000 0.440 357 E N 0.153 120.368 120.200 0.024 0.000 2.418 357 E HA -0.072 4.278 4.350 -0.000 0.000 0.197 357 E C 0.828 177.440 176.600 0.019 0.000 1.026 357 E CA 0.412 56.822 56.400 0.017 0.000 0.862 357 E CB 0.279 29.983 29.700 0.006 0.000 0.799 357 E HN 0.056 nan 8.360 nan 0.000 0.518 358 R N 0.445 120.960 120.500 0.024 0.000 2.609 358 R HA 0.220 4.560 4.340 -0.000 0.000 0.326 358 R C 0.364 176.681 176.300 0.028 0.000 1.090 358 R CA 0.321 56.435 56.100 0.024 0.000 1.072 358 R CB 0.228 30.542 30.300 0.024 0.000 1.330 358 R HN 0.177 nan 8.270 nan 0.000 0.572 362 V N 1.173 121.152 119.914 0.108 0.000 2.588 362 V HA 0.638 4.758 4.120 -0.000 0.000 0.304 362 V C -0.219 175.958 176.094 0.139 0.000 1.042 362 V CA -0.435 61.942 62.300 0.129 0.000 0.877 362 V CB 2.100 33.991 31.823 0.114 0.000 0.996 362 V HN 0.651 nan 8.190 nan 0.000 0.425 363 T N 4.010 118.678 114.554 0.189 0.000 2.791 363 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 363 T C -0.281 174.538 174.700 0.198 0.000 0.999 363 T CA -0.355 61.887 62.100 0.238 0.000 0.952 363 T CB 1.450 70.535 68.868 0.361 0.000 0.938 363 T HN 0.361 nan 8.240 nan 0.000 0.444 364 V N 2.896 122.875 119.914 0.109 0.000 2.539 364 V HA 0.382 4.502 4.120 -0.000 0.000 0.292 364 V C 0.456 176.552 176.094 0.004 0.000 1.045 364 V CA -0.896 61.397 62.300 -0.011 0.000 0.945 364 V CB 1.546 33.364 31.823 -0.007 0.000 0.993 364 V HN 0.747 nan 8.190 nan 0.000 0.464 365 E N 4.363 124.486 120.200 -0.128 0.000 2.324 365 E HA 0.377 4.727 4.350 -0.000 0.000 0.271 365 E C -0.410 176.168 176.600 -0.037 0.000 1.028 365 E CA 0.121 56.505 56.400 -0.028 0.000 0.890 365 E CB 0.421 30.087 29.700 -0.057 0.000 1.004 365 E HN 0.579 nan 8.360 nan 0.000 0.431 369 R N 0.171 120.670 120.500 -0.002 0.000 2.739 369 R HA 0.665 5.005 4.340 -0.000 0.000 0.266 369 R C 0.145 176.458 176.300 0.021 0.000 1.044 369 R CA -0.803 55.300 56.100 0.006 0.000 0.885 369 R CB 0.256 30.555 30.300 -0.001 0.000 1.260 369 R HN 0.401 nan 8.270 nan 0.000 0.477 370 G N 0.764 109.578 108.800 0.022 0.000 2.667 370 G HA2 0.147 4.107 3.960 -0.000 0.000 0.250 370 G HA3 0.147 4.107 3.960 -0.000 0.000 0.250 370 G C 0.625 175.553 174.900 0.046 0.000 1.212 370 G CA -0.750 44.368 45.100 0.029 0.000 0.874 370 G HN 0.504 nan 8.290 nan 0.000 0.561 371 L N 0.623 121.875 121.223 0.048 0.000 2.012 371 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 371 L C 2.692 179.602 176.870 0.067 0.000 1.073 371 L CA 2.469 57.349 54.840 0.065 0.000 0.748 371 L CB -1.084 41.007 42.059 0.053 0.000 0.891 371 L HN 0.534 nan 8.230 nan 0.000 0.431 372 S N 0.329 116.055 115.700 0.044 0.000 2.370 372 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 372 S C 2.075 176.698 174.600 0.038 0.000 1.033 372 S CA 1.321 59.541 58.200 0.034 0.000 1.011 372 S CB -0.357 62.856 63.200 0.021 0.000 0.852 372 S HN 0.671 nan 8.310 nan 0.000 0.457 373 A N 1.096 123.942 122.820 0.042 0.000 1.969 373 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 373 A C 2.092 179.720 177.584 0.073 0.000 1.169 373 A CA 1.142 53.206 52.037 0.045 0.000 0.635 373 A CB -0.490 18.530 19.000 0.034 0.000 0.810 373 A HN 0.540 nan 8.150 nan 0.000 0.445 374 Q N -0.378 119.484 119.800 0.103 0.000 2.079 374 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 374 Q C 1.995 178.074 176.000 0.132 0.000 0.974 374 Q CA 1.314 57.232 55.803 0.191 0.000 0.840 374 Q CB -0.285 28.624 28.738 0.286 0.000 0.898 374 Q HN 0.658 nan 8.270 nan 0.000 0.430 375 L N 0.443 121.727 121.223 0.102 0.000 2.156 375 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 375 L C 2.388 179.231 176.870 -0.045 0.000 1.095 375 L CA 0.821 55.683 54.840 0.037 0.000 0.770 375 L CB -0.291 41.795 42.059 0.044 0.000 0.914 375 L HN 0.115 nan 8.230 nan 0.000 0.439 376 K N 0.077 120.468 120.400 -0.016 0.000 2.057 376 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 376 K C 2.121 178.680 176.600 -0.069 0.000 1.049 376 K CA 1.552 57.817 56.287 -0.037 0.000 0.931 376 K CB -0.479 32.020 32.500 -0.001 0.000 0.714 376 K HN 0.159 nan 8.250 nan 0.000 0.440 377 Y N 0.318 120.506 120.300 -0.187 0.000 2.145 377 Y HA -0.122 4.428 4.550 -0.000 0.000 0.286 377 Y C 1.961 177.620 175.900 -0.402 0.000 1.145 377 Y CA 1.779 59.726 58.100 -0.256 0.000 1.148 377 Y CB -0.665 37.641 38.460 -0.257 0.000 0.981 377 Y HN 0.128 nan 8.280 nan 0.000 0.507 378 A N -1.131 121.371 122.820 -0.531 0.000 1.908 378 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 378 A C 2.503 179.871 177.584 -0.360 0.000 1.181 378 A CA 2.103 53.780 52.037 -0.599 0.000 0.627 378 A CB -1.370 17.384 19.000 -0.409 0.000 0.818 378 A HN 0.499 nan 8.150 nan 0.000 0.445 379 S N -0.701 114.830 115.700 -0.282 0.000 2.368 379 S HA 0.021 4.490 4.470 -0.000 0.000 0.224 379 S C 2.213 176.662 174.600 -0.253 0.000 1.029 379 S CA 1.408 59.458 58.200 -0.250 0.000 0.988 379 S CB -0.492 62.590 63.200 -0.198 0.000 0.838 379 S HN 0.827 nan 8.310 nan 0.000 0.462 380 A N 2.041 124.695 122.820 -0.276 0.000 1.908 380 A HA -0.068 4.251 4.320 -0.000 0.000 0.218 380 A C 2.035 179.445 177.584 -0.290 0.000 1.181 380 A CA 1.683 53.561 52.037 -0.264 0.000 0.627 380 A CB -0.967 17.865 19.000 -0.281 0.000 0.818 380 A HN 0.849 nan 8.150 nan 0.000 0.445 381 I N -3.734 116.596 120.570 -0.400 0.000 3.564 381 I HA 0.393 4.563 4.170 -0.000 0.000 0.294 381 I C 1.172 177.183 176.117 -0.177 0.000 1.289 381 I CA 0.609 61.727 61.300 -0.304 0.000 1.325 381 I CB -0.642 37.135 38.000 -0.372 0.000 1.039 381 I HN 0.378 nan 8.210 nan 0.000 0.474 382 G N 1.704 110.397 108.800 -0.179 0.000 2.198 382 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 382 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 382 G C 0.440 175.298 174.900 -0.069 0.000 1.025 382 G CA 0.136 45.167 45.100 -0.116 0.000 0.769 382 G HN 0.994 nan 8.290 nan 0.000 0.507 383 A N -0.472 122.292 122.820 -0.094 0.000 2.483 383 A HA 0.487 4.807 4.320 -0.000 0.000 0.238 383 A C 1.287 178.857 177.584 -0.023 0.000 1.070 383 A CA 0.835 52.869 52.037 -0.005 0.000 0.770 383 A CB 0.354 19.383 19.000 0.049 0.000 1.008 383 A HN 0.291 nan 8.150 nan 0.000 0.497 384 D N 0.134 120.552 120.400 0.031 0.000 2.240 384 D HA 0.144 4.784 4.640 -0.000 0.000 0.206 384 D C -0.363 175.623 176.300 -0.523 0.000 0.963 384 D CA 1.374 55.302 54.000 -0.121 0.000 0.863 384 D CB 0.098 40.785 40.800 -0.188 0.000 0.973 384 D HN 0.485 nan 8.370 nan 0.000 0.501 385 F N -0.249 119.777 119.950 0.127 0.000 2.613 385 F HA 0.582 5.108 4.527 -0.000 0.000 0.314 385 F C -0.441 175.438 175.800 0.132 0.000 1.075 385 F CA -1.311 56.754 58.000 0.108 0.000 0.945 385 F CB 1.875 40.926 39.000 0.085 0.000 1.310 385 F HN -0.315 nan 8.300 nan 0.000 0.467 386 A N 1.112 124.132 122.820 0.333 0.000 2.374 386 A HA 0.779 5.099 4.320 -0.000 0.000 0.305 386 A C -1.769 175.920 177.584 0.176 0.000 1.053 386 A CA -0.700 51.505 52.037 0.280 0.000 0.726 386 A CB 1.314 20.481 19.000 0.278 0.000 1.229 386 A HN 0.509 nan 8.150 nan 0.000 0.431 387 V N 3.953 123.928 119.914 0.102 0.000 2.347 387 V HA 0.340 4.460 4.120 -0.000 0.000 0.280 387 V C -0.331 175.738 176.094 -0.043 0.000 1.021 387 V CA -0.068 62.222 62.300 -0.017 0.000 0.847 387 V CB 0.956 32.758 31.823 -0.036 0.000 0.990 387 V HN 0.702 nan 8.190 nan 0.000 0.444 388 I N 5.511 126.023 120.570 -0.098 0.000 2.307 388 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 388 I C -0.647 175.383 176.117 -0.146 0.000 1.021 388 I CA -0.158 61.111 61.300 -0.051 0.000 1.224 388 I CB 0.879 38.874 38.000 -0.008 0.000 1.376 388 I HN 0.388 nan 8.210 nan 0.000 0.470 389 F N 4.355 124.267 119.950 -0.063 0.000 2.390 389 F HA 0.510 5.037 4.527 -0.000 0.000 0.361 389 F C 1.000 176.773 175.800 -0.045 0.000 1.124 389 F CA -0.257 57.701 58.000 -0.070 0.000 1.149 389 F CB 1.421 40.374 39.000 -0.079 0.000 1.160 389 F HN 0.420 nan 8.300 nan 0.000 0.501 390 G N 2.964 111.820 108.800 0.093 0.000 2.416 390 G HA2 0.318 4.278 3.960 -0.000 0.000 0.324 390 G HA3 0.318 4.278 3.960 -0.000 0.000 0.324 390 G C 0.566 175.507 174.900 0.068 0.000 1.194 390 G CA -0.586 44.552 45.100 0.062 0.000 0.922 390 G HN 0.753 nan 8.290 nan 0.000 0.467 391 E N 2.233 122.468 120.200 0.058 0.000 2.058 391 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 391 E C 1.966 178.586 176.600 0.033 0.000 0.997 391 E CA 0.752 57.181 56.400 0.048 0.000 0.801 391 E CB -0.056 29.663 29.700 0.031 0.000 0.746 391 E HN 0.512 nan 8.360 nan 0.000 0.450 392 R N 0.999 121.512 120.500 0.021 0.000 2.083 392 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 392 R C 1.956 178.261 176.300 0.008 0.000 1.137 392 R CA 2.044 58.151 56.100 0.012 0.000 0.951 392 R CB -0.381 29.923 30.300 0.007 0.000 0.851 392 R HN 0.311 nan 8.270 nan 0.000 0.434 393 D N 0.695 121.096 120.400 0.002 0.000 2.178 393 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 393 D C 1.669 177.963 176.300 -0.011 0.000 0.980 393 D CA 0.629 54.620 54.000 -0.015 0.000 0.842 393 D CB -0.095 40.682 40.800 -0.037 0.000 0.948 393 D HN 0.017 nan 8.370 nan 0.000 0.472 394 L N 1.010 122.245 121.223 0.021 0.000 2.131 394 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 394 L C 1.727 178.616 176.870 0.032 0.000 1.092 394 L CA 1.649 56.517 54.840 0.047 0.000 0.759 394 L CB -0.370 41.753 42.059 0.106 0.000 0.903 394 L HN 0.003 nan 8.230 nan 0.000 0.435 395 E N -0.734 119.480 120.200 0.023 0.000 2.160 395 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 395 E C 1.819 178.425 176.600 0.010 0.000 0.991 395 E CA 1.116 57.526 56.400 0.017 0.000 0.810 395 E CB -0.111 29.596 29.700 0.012 0.000 0.742 395 E HN 0.453 nan 8.360 nan 0.000 0.466 396 R N -0.579 119.921 120.500 0.001 0.000 2.334 396 R HA 0.089 4.429 4.340 -0.000 0.000 0.220 396 R C 0.865 177.158 176.300 -0.012 0.000 0.917 396 R CA 0.435 56.531 56.100 -0.007 0.000 1.073 396 R CB 0.551 30.842 30.300 -0.015 0.000 1.056 396 R HN 0.243 nan 8.270 nan 0.000 0.506 397 G N 1.167 109.964 108.800 -0.005 0.000 2.155 397 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 397 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 397 G C 0.203 175.075 174.900 -0.048 0.000 0.983 397 G CA 0.553 45.648 45.100 -0.008 0.000 0.676 397 G HN 0.315 nan 8.290 nan 0.000 0.528 398 V N -3.249 116.623 119.914 -0.071 0.000 3.096 398 V HA 0.957 5.077 4.120 -0.000 0.000 0.319 398 V C 0.093 176.073 176.094 -0.190 0.000 1.103 398 V CA -0.710 61.517 62.300 -0.122 0.000 1.016 398 V CB 2.315 34.077 31.823 -0.102 0.000 1.090 398 V HN 1.017 nan 8.190 nan 0.000 0.449 399 V N 0.918 120.674 119.914 -0.264 0.000 3.012 399 V HA 0.625 4.745 4.120 -0.000 0.000 0.307 399 V C -0.113 175.816 176.094 -0.276 0.000 1.166 399 V CA -0.049 62.017 62.300 -0.390 0.000 0.974 399 V CB 2.862 34.236 31.823 -0.750 0.000 1.040 399 V HN 1.212 nan 8.190 nan 0.000 0.428 400 T N 6.554 120.973 114.554 -0.225 0.000 2.806 400 T HA 0.634 4.984 4.350 -0.000 0.000 0.290 400 T C -0.366 174.273 174.700 -0.102 0.000 0.966 400 T CA 0.038 62.061 62.100 -0.128 0.000 1.060 400 T CB 0.540 69.365 68.868 -0.071 0.000 0.927 400 T HN 0.438 nan 8.240 nan 0.000 0.485 401 I N 4.032 124.577 120.570 -0.041 0.000 2.418 401 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 401 I C 0.151 176.339 176.117 0.119 0.000 1.008 401 I CA -1.011 60.313 61.300 0.039 0.000 1.104 401 I CB 1.675 39.712 38.000 0.061 0.000 1.264 401 I HN 0.563 nan 8.210 nan 0.000 0.438 402 R N 4.703 125.302 120.500 0.166 0.000 2.637 402 R HA 0.509 4.848 4.340 -0.000 0.000 0.291 402 R C -0.765 175.698 176.300 0.272 0.000 0.963 402 R CA -0.767 55.441 56.100 0.178 0.000 0.901 402 R CB 1.702 32.066 30.300 0.107 0.000 1.160 402 R HN 0.517 nan 8.270 nan 0.000 0.457 406 T N -1.983 112.635 114.554 0.107 0.000 2.812 406 T HA 0.295 4.645 4.350 -0.000 0.000 0.264 406 T C 1.981 176.703 174.700 0.036 0.000 1.042 406 T CA 1.901 64.041 62.100 0.067 0.000 1.140 406 T CB -0.403 68.509 68.868 0.073 0.000 0.870 406 T HN 1.132 nan 8.240 nan 0.000 0.445 407 G N 0.935 109.751 108.800 0.027 0.000 2.195 407 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.224 407 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.224 407 G C 0.389 175.308 174.900 0.032 0.000 0.990 407 G CA 0.405 45.513 45.100 0.013 0.000 0.639 407 G HN 1.308 nan 8.290 nan 0.000 0.514 408 S N 0.083 115.813 115.700 0.051 0.000 2.645 408 S HA 0.699 5.169 4.470 -0.000 0.000 0.266 408 S C -0.163 174.481 174.600 0.074 0.000 1.258 408 S CA 0.542 58.776 58.200 0.056 0.000 0.990 408 S CB 1.512 64.749 63.200 0.061 0.000 0.967 408 S HN 1.343 nan 8.310 nan 0.000 0.556 409 Q N -0.409 119.427 119.800 0.061 0.000 2.352 409 Q HA 0.571 4.911 4.340 -0.000 0.000 0.270 409 Q C -1.804 174.216 176.000 0.034 0.000 1.006 409 Q CA -0.923 54.917 55.803 0.062 0.000 0.880 409 Q CB 1.552 30.319 28.738 0.048 0.000 1.392 409 Q HN 0.610 nan 8.270 nan 0.000 0.401 410 E N 1.832 122.048 120.200 0.027 0.000 2.299 410 E HA 0.395 4.745 4.350 -0.000 0.000 0.265 410 E C -1.035 175.524 176.600 -0.068 0.000 0.911 410 E CA -1.004 55.384 56.400 -0.020 0.000 0.789 410 E CB 1.725 31.407 29.700 -0.029 0.000 1.246 410 E HN 0.585 nan 8.360 nan 0.000 0.427 411 N N -0.287 118.360 118.700 -0.088 0.000 2.530 411 N HA 0.381 5.121 4.740 -0.000 0.000 0.277 411 N C -1.009 174.398 175.510 -0.171 0.000 1.168 411 N CA -0.184 52.797 53.050 -0.115 0.000 0.979 411 N CB 1.119 39.552 38.487 -0.091 0.000 1.141 411 N HN 0.039 nan 8.380 nan 0.000 0.459 412 V N 0.307 120.102 119.914 -0.198 0.000 2.808 412 V HA 0.539 4.659 4.120 -0.000 0.000 0.308 412 V C 0.403 176.385 176.094 -0.187 0.000 1.099 412 V CA -1.091 61.065 62.300 -0.240 0.000 0.920 412 V CB 1.924 33.557 31.823 -0.317 0.000 1.014 412 V HN 0.776 nan 8.190 nan 0.000 0.425 413 G N 2.312 111.027 108.800 -0.142 0.000 2.406 413 G HA2 0.406 4.366 3.960 -0.000 0.000 0.251 413 G HA3 0.406 4.366 3.960 -0.000 0.000 0.251 413 G C 0.902 175.753 174.900 -0.081 0.000 1.271 413 G CA -0.388 44.655 45.100 -0.095 0.000 0.859 413 G HN 0.787 nan 8.290 nan 0.000 0.540 414 L N 1.537 122.718 121.223 -0.070 0.000 2.064 414 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 414 L C 2.695 179.637 176.870 0.120 0.000 1.077 414 L CA 2.193 57.016 54.840 -0.028 0.000 0.766 414 L CB -0.453 41.648 42.059 0.071 0.000 0.890 414 L HN 0.793 nan 8.230 nan 0.000 0.435 415 D N -1.901 118.552 120.400 0.089 0.000 2.309 415 D HA -0.143 4.497 4.640 -0.000 0.000 0.212 415 D C 1.563 177.905 176.300 0.070 0.000 0.968 415 D CA 1.174 55.228 54.000 0.090 0.000 0.882 415 D CB -0.089 40.741 40.800 0.051 0.000 0.918 415 D HN 0.158 nan 8.370 nan 0.000 0.503 416 S N -1.095 114.629 115.700 0.041 0.000 2.603 416 S HA 0.137 4.607 4.470 -0.000 0.000 0.232 416 S C 1.766 176.397 174.600 0.052 0.000 1.016 416 S CA -0.318 57.901 58.200 0.032 0.000 0.976 416 S CB 0.655 63.848 63.200 -0.012 0.000 0.921 416 S HN 0.131 nan 8.310 nan 0.000 0.516 417 V N 1.820 121.761 119.914 0.046 0.000 2.231 417 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 417 V C 2.303 178.451 176.094 0.090 0.000 1.058 417 V CA 2.120 64.446 62.300 0.043 0.000 1.022 417 V CB -0.932 30.884 31.823 -0.011 0.000 0.640 417 V HN 0.366 nan 8.190 nan 0.000 0.445 418 V N -0.376 119.611 119.914 0.122 0.000 2.214 418 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 418 V C 2.531 178.649 176.094 0.041 0.000 1.051 418 V CA 2.484 64.835 62.300 0.085 0.000 1.003 418 V CB -0.791 31.085 31.823 0.088 0.000 0.635 418 V HN 0.538 nan 8.190 nan 0.000 0.447 419 E N -0.696 119.533 120.200 0.050 0.000 2.171 419 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 419 E C 2.007 178.626 176.600 0.031 0.000 0.997 419 E CA 1.777 58.197 56.400 0.033 0.000 0.810 419 E CB -0.374 29.350 29.700 0.040 0.000 0.738 419 E HN 0.807 nan 8.360 nan 0.000 0.467 420 H N -0.392 118.642 119.070 -0.059 0.000 2.299 420 H HA 0.002 4.558 4.556 -0.000 0.000 0.302 420 H C 1.923 177.155 175.328 -0.161 0.000 1.078 420 H CA 1.916 57.907 56.048 -0.095 0.000 1.323 420 H CB -0.381 29.319 29.762 -0.104 0.000 1.381 420 H HN 0.160 nan 8.280 nan 0.000 0.498 421 L N -0.109 120.922 121.223 -0.320 0.000 2.042 421 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 421 L C 2.629 179.305 176.870 -0.323 0.000 1.076 421 L CA 1.389 55.925 54.840 -0.507 0.000 0.749 421 L CB -0.453 41.409 42.059 -0.329 0.000 0.893 421 L HN 0.356 nan 8.230 nan 0.000 0.432 422 I N -0.189 120.289 120.570 -0.154 0.000 2.248 422 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 422 I C 2.749 178.816 176.117 -0.083 0.000 1.107 422 I CA 1.819 63.071 61.300 -0.079 0.000 1.373 422 I CB -0.313 37.667 38.000 -0.032 0.000 1.055 422 I HN 0.417 nan 8.210 nan 0.000 0.418 423 S N -0.554 115.076 115.700 -0.116 0.000 2.406 423 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 423 S C 1.155 175.689 174.600 -0.109 0.000 1.030 423 S CA -0.044 58.104 58.200 -0.086 0.000 0.958 423 S CB -0.254 62.910 63.200 -0.060 0.000 0.811 423 S HN 0.282 nan 8.310 nan 0.000 0.489 424 Q N 1.283 120.941 119.800 -0.236 0.000 2.361 424 Q HA 0.535 4.875 4.340 -0.000 0.000 0.276 424 Q C 0.022 176.041 176.000 0.032 0.000 1.022 424 Q CA 0.716 56.415 55.803 -0.174 0.000 0.898 424 Q CB 0.921 29.369 28.738 -0.484 0.000 1.246 424 Q HN 0.495 nan 8.270 nan 0.000 0.410 425 A N 2.802 125.694 122.820 0.119 0.000 2.616 425 A HA 0.395 4.715 4.320 -0.000 0.000 0.294 425 A C -0.130 177.511 177.584 0.094 0.000 1.091 425 A CA 0.210 52.314 52.037 0.113 0.000 0.971 425 A CB -0.610 18.412 19.000 0.037 0.000 1.222 425 A HN 1.051 nan 8.150 nan 0.000 0.521 426 T N 0.000 114.673 114.554 0.198 0.000 3.816 426 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 426 T CA 0.000 62.082 62.100 -0.031 0.000 1.349 426 T CB 0.000 68.678 68.868 -0.317 0.000 0.612 426 T HN 0.000 nan 8.240 nan 0.000 0.658