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 1m4n_1_A DATA FIRST_RESID 4 DATA SEQUENCE LSRNATXXXX XXXXXYFLGW QEYEKNPYHE VHNTNGIIQM GLAENQLCFD DATA SEQUENCE LLESWLAKNP EAAAFKKNGE SIFAELALFQ DYHGLPAFKK AMVDFMAEIR DATA SEQUENCE GNKVTFDPNH LVLTAGATSA NETFIFCLAD PGEAVLIPTP YYPGFDRDLK DATA SEQUENCE WRTGVEIVPI HCTSSNGFQI TETALEEAYQ EAEKRNLRVK GVLVTNPSNP DATA SEQUENCE LGTTMTRNEL YLLLSFVEDK GIHLISDEIY SGTAFSSPSF ISVMEVLKDR DATA SEQUENCE NCDENSEVWQ RVHVVYSLSK DLGLPGFRVG AIYSNDDMVV AAATKMSSFG DATA SEQUENCE LVSSQTQHLL SAMLSDKKLT KNYIAENHKR LKQRQKKLVS GLQKSGISCL DATA SEQUENCE NGNAGLFCWV DMRHLLRSNT FEAEMELWKK IVYEVHLNIS PGSSCHCTEP DATA SEQUENCE GWFRVCFANL PERTLDLAMQ RLKAFVGEYY 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.885 176.870 0.025 0.000 1.165 4 L CA 0.000 54.853 54.840 0.022 0.000 0.813 4 L CB 0.000 42.078 42.059 0.032 0.000 0.961 5 S N 0.138 115.852 115.700 0.024 0.000 2.617 5 S HA 0.301 4.698 4.470 -0.122 0.000 0.255 5 S C 0.911 175.541 174.600 0.048 0.000 1.318 5 S CA -0.333 57.882 58.200 0.025 0.000 0.978 5 S CB 0.854 64.059 63.200 0.009 0.000 0.961 5 S HN 0.736 nan 8.310 nan 0.000 0.582 6 R N 0.803 121.334 120.500 0.053 0.000 2.090 6 R HA -0.035 4.231 4.340 -0.122 0.000 0.228 6 R C 2.208 178.590 176.300 0.136 0.000 1.110 6 R CA 1.623 57.769 56.100 0.077 0.000 0.973 6 R CB -0.823 29.516 30.300 0.066 0.000 0.869 6 R HN 0.729 nan 8.270 nan 0.000 0.440 7 N N 0.923 119.710 118.700 0.145 0.000 2.205 7 N HA -0.162 4.505 4.740 -0.122 0.000 0.186 7 N C 1.739 177.494 175.510 0.408 0.000 1.015 7 N CA 0.835 54.055 53.050 0.283 0.000 0.862 7 N CB -0.096 38.386 38.487 -0.008 0.000 0.986 7 N HN 0.240 nan 8.380 nan 0.000 0.429 8 A N 0.628 123.574 122.820 0.210 0.000 2.070 8 A HA -0.067 4.180 4.320 -0.122 0.000 0.220 8 A C 1.423 179.114 177.584 0.178 0.000 1.159 8 A CA 1.257 53.411 52.037 0.196 0.000 0.656 8 A CB -0.504 18.556 19.000 0.101 0.000 0.800 8 A HN 0.409 nan 8.150 nan 0.000 0.453 20 F N -1.287 118.895 119.950 0.387 0.000 2.704 20 F HA 0.229 4.684 4.527 -0.120 0.000 0.304 20 F C 1.780 177.807 175.800 0.378 0.000 1.094 20 F CA -0.143 58.060 58.000 0.339 0.000 1.275 20 F CB 0.017 39.124 39.000 0.177 0.000 1.073 20 F HN 0.068 nan 8.300 nan 0.000 0.586 21 L N 0.798 122.337 121.223 0.527 0.000 2.046 21 L HA -0.024 4.243 4.340 -0.122 0.000 0.208 21 L C 2.469 179.421 176.870 0.137 0.000 1.077 21 L CA 2.209 57.209 54.840 0.267 0.000 0.747 21 L CB -1.285 40.839 42.059 0.109 0.000 0.896 21 L HN 0.178 nan 8.230 nan 0.000 0.432 22 G N -1.395 107.537 108.800 0.220 0.000 2.469 22 G HA2 -0.330 3.557 3.960 -0.122 0.000 0.219 22 G HA3 -0.330 3.557 3.960 -0.122 0.000 0.219 22 G C 1.240 176.213 174.900 0.121 0.000 1.150 22 G CA 1.025 46.173 45.100 0.080 0.000 0.763 22 G HN 0.520 nan 8.290 nan 0.000 0.561 23 W N 1.292 122.734 121.300 0.236 0.000 2.407 23 W HA 0.029 4.616 4.660 -0.122 0.000 0.305 23 W C 3.252 179.906 176.519 0.226 0.000 1.196 23 W CA 1.291 58.786 57.345 0.249 0.000 1.311 23 W CB -0.395 29.221 29.460 0.260 0.000 1.135 23 W HN 0.434 nan 8.180 nan 0.000 0.514 24 Q N -0.132 119.913 119.800 0.408 0.000 2.181 24 Q HA -0.241 4.026 4.340 -0.122 0.000 0.205 24 Q C 1.624 177.711 176.000 0.144 0.000 0.980 24 Q CA 1.771 57.721 55.803 0.246 0.000 0.862 24 Q CB -0.615 28.245 28.738 0.203 0.000 0.905 24 Q HN 0.172 nan 8.270 nan 0.000 0.429 25 E N 0.218 120.474 120.200 0.094 0.000 2.152 25 E HA -0.126 4.151 4.350 -0.122 0.000 0.192 25 E C 1.501 178.088 176.600 -0.021 0.000 0.983 25 E CA 0.781 57.172 56.400 -0.015 0.000 0.818 25 E CB -0.278 29.318 29.700 -0.172 0.000 0.758 25 E HN 0.579 nan 8.360 nan 0.000 0.467 26 Y N 1.885 122.135 120.300 -0.083 0.000 2.133 26 Y HA -0.187 4.290 4.550 -0.121 0.000 0.287 26 Y C 1.892 177.780 175.900 -0.020 0.000 1.134 26 Y CA 2.326 60.364 58.100 -0.103 0.000 1.133 26 Y CB -0.394 37.952 38.460 -0.190 0.000 0.987 26 Y HN 0.175 nan 8.280 nan 0.000 0.502 27 E N -0.006 120.140 120.200 -0.089 0.000 2.110 27 E HA -0.224 4.052 4.350 -0.122 0.000 0.193 27 E C 1.961 178.476 176.600 -0.141 0.000 0.988 27 E CA 1.672 57.989 56.400 -0.139 0.000 0.804 27 E CB -0.421 29.327 29.700 0.080 0.000 0.745 27 E HN 0.442 nan 8.360 nan 0.000 0.458 28 K N 0.221 120.573 120.400 -0.080 0.000 2.097 28 K HA -0.061 4.185 4.320 -0.122 0.000 0.205 28 K C 0.730 177.270 176.600 -0.100 0.000 1.050 28 K CA 1.243 57.493 56.287 -0.062 0.000 0.938 28 K CB 0.007 32.493 32.500 -0.022 0.000 0.718 28 K HN 0.026 nan 8.250 nan 0.000 0.442 29 N N 0.255 118.864 118.700 -0.151 0.000 2.733 29 N HA 0.129 4.795 4.740 -0.122 0.000 0.271 29 N C -2.959 172.429 175.510 -0.203 0.000 1.720 29 N CA -2.024 50.936 53.050 -0.151 0.000 0.803 29 N CB 0.927 39.331 38.487 -0.139 0.000 1.208 29 N HN -0.145 nan 8.380 nan 0.000 0.498 30 P HA 0.068 nan 4.420 nan 0.000 0.276 30 P C -0.627 176.655 177.300 -0.030 0.000 1.230 30 P CA -0.187 62.680 63.100 -0.388 0.000 0.776 30 P CB 0.641 31.978 31.700 -0.605 0.000 0.888 31 Y N 4.083 124.398 120.300 0.026 0.000 2.497 31 Y HA 0.225 4.704 4.550 -0.118 0.000 0.334 31 Y C -0.041 175.939 175.900 0.134 0.000 1.199 31 Y CA 0.679 58.830 58.100 0.085 0.000 1.425 31 Y CB 0.301 38.816 38.460 0.091 0.000 1.291 31 Y HN 0.473 nan 8.280 nan 0.000 0.562 32 H N 5.261 123.750 119.070 -0.968 0.000 3.042 32 H HA 0.176 4.659 4.556 -0.122 0.000 0.345 32 H C 0.224 175.034 175.328 -0.865 0.000 1.052 32 H CA -0.444 55.187 56.048 -0.693 0.000 1.311 32 H CB 1.513 31.129 29.762 -0.243 0.000 1.810 32 H HN 0.966 nan 8.280 nan 0.000 0.505 33 E N 2.244 122.041 120.200 -0.672 0.000 2.233 33 E HA -0.139 4.138 4.350 -0.122 0.000 0.199 33 E C 1.025 177.585 176.600 -0.068 0.000 1.004 33 E CA 1.938 58.179 56.400 -0.263 0.000 0.819 33 E CB 0.607 30.211 29.700 -0.161 0.000 0.738 33 E HN 0.358 nan 8.360 nan 0.000 0.478 34 V N -1.244 118.756 119.914 0.143 0.000 3.251 34 V HA 0.001 4.048 4.120 -0.122 0.000 0.239 34 V C 1.223 177.167 176.094 -0.250 0.000 1.332 34 V CA 0.210 62.440 62.300 -0.117 0.000 1.224 34 V CB 0.178 31.831 31.823 -0.283 0.000 1.004 34 V HN 0.201 nan 8.190 nan 0.000 0.464 35 H N 0.476 119.390 119.070 -0.259 0.000 2.539 35 H HA 0.310 4.793 4.556 -0.122 0.000 0.269 35 H C 0.361 175.576 175.328 -0.188 0.000 0.980 35 H CA 0.571 56.406 56.048 -0.356 0.000 1.152 35 H CB 0.349 29.713 29.762 -0.664 0.000 1.407 35 H HN 0.464 nan 8.280 nan 0.000 0.564 36 N N -0.074 118.603 118.700 -0.038 0.000 3.506 36 N HA -0.074 4.593 4.740 -0.122 0.000 0.174 36 N C 0.383 175.837 175.510 -0.094 0.000 1.488 36 N CA 0.265 53.296 53.050 -0.031 0.000 0.834 36 N CB -0.054 38.423 38.487 -0.016 0.000 1.677 36 N HN 0.035 nan 8.380 nan 0.000 0.654 37 T N -2.227 112.303 114.554 -0.040 0.000 3.113 37 T HA -0.065 4.212 4.350 -0.122 0.000 0.263 37 T C 1.144 176.028 174.700 0.306 0.000 1.143 37 T CA 0.937 63.077 62.100 0.067 0.000 1.090 37 T CB -0.235 68.693 68.868 0.100 0.000 0.922 37 T HN 0.496 nan 8.240 nan 0.000 0.521 38 N N 1.108 119.944 118.700 0.228 0.000 2.205 38 N HA 0.170 4.836 4.740 -0.122 0.000 0.201 38 N C 0.840 176.550 175.510 0.333 0.000 1.128 38 N CA -0.218 52.999 53.050 0.278 0.000 0.867 38 N CB -0.113 38.494 38.487 0.200 0.000 0.996 38 N HN 0.419 nan 8.380 nan 0.000 0.503 39 G N 1.025 110.000 108.800 0.292 0.000 2.636 39 G HA2 0.373 4.260 3.960 -0.122 0.000 0.246 39 G HA3 0.373 4.260 3.960 -0.122 0.000 0.246 39 G C -0.024 174.998 174.900 0.203 0.000 1.216 39 G CA -0.578 44.629 45.100 0.177 0.000 0.854 39 G HN 0.233 nan 8.290 nan 0.000 0.572 40 I N 0.571 121.157 120.570 0.027 0.000 2.471 40 I HA 0.076 4.173 4.170 -0.122 0.000 0.286 40 I C 0.499 176.715 176.117 0.166 0.000 1.079 40 I CA 0.063 61.378 61.300 0.024 0.000 1.398 40 I CB 0.782 38.755 38.000 -0.046 0.000 1.403 40 I HN 0.177 nan 8.210 nan 0.000 0.530 41 I N 5.866 126.437 120.570 0.002 0.000 2.496 41 I HA 0.018 4.115 4.170 -0.122 0.000 0.285 41 I C 0.401 176.449 176.117 -0.115 0.000 1.080 41 I CA -0.258 61.000 61.300 -0.070 0.000 1.404 41 I CB 0.785 38.638 38.000 -0.245 0.000 1.403 41 I HN 0.554 nan 8.210 nan 0.000 0.539 42 Q N 7.412 127.125 119.800 -0.145 0.000 2.323 42 Q HA 0.273 4.540 4.340 -0.122 0.000 0.257 42 Q C -0.388 175.466 176.000 -0.243 0.000 1.022 42 Q CA 0.710 56.266 55.803 -0.412 0.000 0.919 42 Q CB 0.752 29.161 28.738 -0.549 0.000 1.220 42 Q HN 0.617 nan 8.270 nan 0.000 0.427 43 M N 2.815 122.275 119.600 -0.232 0.000 2.848 43 M HA 0.329 4.736 4.480 -0.122 0.000 0.420 43 M C 0.576 176.834 176.300 -0.071 0.000 1.304 43 M CA -0.007 55.231 55.300 -0.104 0.000 0.844 43 M CB 1.383 33.949 32.600 -0.057 0.000 1.451 43 M HN 0.715 nan 8.290 nan 0.000 0.511 44 G N 0.531 109.243 108.800 -0.148 0.000 3.274 44 G HA2 0.305 4.192 3.960 -0.122 0.000 0.250 44 G HA3 0.305 4.192 3.960 -0.122 0.000 0.250 44 G C -0.368 174.608 174.900 0.127 0.000 1.024 44 G CA -0.010 45.078 45.100 -0.020 0.000 0.840 44 G HN 0.231 nan 8.290 nan 0.000 0.522 45 L N 1.975 123.235 121.223 0.061 0.000 2.264 45 L HA 0.769 5.036 4.340 -0.122 0.000 0.287 45 L C 0.518 177.481 176.870 0.155 0.000 1.039 45 L CA -1.067 53.903 54.840 0.217 0.000 0.829 45 L CB 1.078 43.246 42.059 0.182 0.000 1.211 45 L HN -0.024 nan 8.230 nan 0.000 0.427 46 A N 4.934 127.870 122.820 0.193 0.000 3.026 46 A HA 0.452 4.699 4.320 -0.122 0.000 0.272 46 A C -0.080 177.603 177.584 0.164 0.000 1.782 46 A CA -0.260 51.905 52.037 0.213 0.000 1.451 46 A CB -0.834 18.366 19.000 0.332 0.000 1.081 46 A HN 0.661 nan 8.150 nan 0.000 0.611 47 E N 0.586 120.848 120.200 0.103 0.000 2.288 47 E HA 0.255 4.532 4.350 -0.122 0.000 0.268 47 E C -1.159 175.457 176.600 0.027 0.000 0.885 47 E CA -0.909 55.538 56.400 0.079 0.000 0.767 47 E CB 1.389 31.155 29.700 0.109 0.000 1.220 47 E HN 0.392 nan 8.360 nan 0.000 0.427 48 N N 1.565 120.257 118.700 -0.012 0.000 2.485 48 N HA 0.095 4.761 4.740 -0.122 0.000 0.243 48 N C -0.554 174.815 175.510 -0.235 0.000 0.987 48 N CA 0.073 53.071 53.050 -0.087 0.000 0.940 48 N CB 0.549 38.988 38.487 -0.080 0.000 1.122 48 N HN 0.313 nan 8.380 nan 0.000 0.509 49 Q N 3.437 123.136 119.800 -0.168 0.000 2.165 49 Q HA 0.257 4.523 4.340 -0.122 0.000 0.245 49 Q C 0.906 176.794 176.000 -0.187 0.000 0.841 49 Q CA -0.062 55.612 55.803 -0.215 0.000 1.078 49 Q CB 0.783 29.610 28.738 0.149 0.000 1.169 49 Q HN 0.590 nan 8.270 nan 0.000 0.475 50 L N -1.044 120.052 121.223 -0.212 0.000 2.375 50 L HA 0.045 4.311 4.340 -0.122 0.000 0.215 50 L C 1.068 177.852 176.870 -0.143 0.000 1.108 50 L CA 0.542 55.306 54.840 -0.125 0.000 0.830 50 L CB 0.410 42.415 42.059 -0.090 0.000 0.959 50 L HN 0.310 nan 8.230 nan 0.000 0.457 51 C N -1.107 118.055 119.300 -0.230 0.000 2.969 51 C HA 0.229 4.616 4.460 -0.122 0.000 0.260 51 C C 1.759 176.768 174.990 0.033 0.000 1.618 51 C CA -0.903 58.039 59.018 -0.126 0.000 1.774 51 C CB -1.049 26.530 27.740 -0.269 0.000 3.063 51 C HN 0.294 nan 8.230 nan 0.000 0.506 52 F N 2.975 122.987 119.950 0.103 0.000 2.216 52 F HA -0.139 4.316 4.527 -0.121 0.000 0.300 52 F C 2.396 178.258 175.800 0.103 0.000 1.085 52 F CA 1.881 59.941 58.000 0.100 0.000 1.326 52 F CB -0.410 38.628 39.000 0.063 0.000 1.027 52 F HN 0.430 nan 8.300 nan 0.000 0.497 53 D N 0.148 120.702 120.400 0.257 0.000 2.182 53 D HA -0.195 4.372 4.640 -0.122 0.000 0.201 53 D C 1.986 178.393 176.300 0.177 0.000 0.986 53 D CA 1.121 55.228 54.000 0.179 0.000 0.847 53 D CB -0.789 40.083 40.800 0.120 0.000 0.942 53 D HN 0.212 nan 8.370 nan 0.000 0.467 54 L N 0.385 121.721 121.223 0.188 0.000 2.093 54 L HA -0.052 4.215 4.340 -0.122 0.000 0.208 54 L C 2.717 179.749 176.870 0.269 0.000 1.085 54 L CA 0.972 55.941 54.840 0.214 0.000 0.755 54 L CB -0.598 41.598 42.059 0.229 0.000 0.904 54 L HN 0.057 nan 8.230 nan 0.000 0.435 55 L N -1.239 120.154 121.223 0.282 0.000 2.131 55 L HA -0.126 4.141 4.340 -0.122 0.000 0.206 55 L C 2.388 179.420 176.870 0.270 0.000 1.087 55 L CA 0.896 55.886 54.840 0.250 0.000 0.767 55 L CB -0.501 41.690 42.059 0.220 0.000 0.917 55 L HN 0.315 nan 8.230 nan 0.000 0.441 56 E N -0.028 120.310 120.200 0.230 0.000 2.106 56 E HA -0.149 4.128 4.350 -0.122 0.000 0.192 56 E C 2.312 179.008 176.600 0.160 0.000 0.984 56 E CA 1.356 57.862 56.400 0.175 0.000 0.806 56 E CB -0.017 29.766 29.700 0.138 0.000 0.750 56 E HN 0.320 nan 8.360 nan 0.000 0.458 57 S N 0.452 116.253 115.700 0.169 0.000 2.383 57 S HA -0.163 4.233 4.470 -0.122 0.000 0.227 57 S C 1.410 176.094 174.600 0.139 0.000 1.026 57 S CA 0.897 59.174 58.200 0.129 0.000 0.981 57 S CB -0.317 62.959 63.200 0.126 0.000 0.818 57 S HN 0.438 nan 8.310 nan 0.000 0.472 58 W N 2.293 123.621 121.300 0.047 0.000 2.355 58 W HA -0.018 4.568 4.660 -0.122 0.000 0.309 58 W C 1.665 178.192 176.519 0.014 0.000 1.206 58 W CA 0.991 58.354 57.345 0.029 0.000 1.284 58 W CB -0.393 29.083 29.460 0.027 0.000 1.145 58 W HN 0.171 nan 8.180 nan 0.000 0.502 59 L N 0.395 121.803 121.223 0.308 0.000 2.083 59 L HA -0.213 4.054 4.340 -0.122 0.000 0.209 59 L C 2.667 179.504 176.870 -0.055 0.000 1.083 59 L CA 1.368 56.297 54.840 0.150 0.000 0.752 59 L CB -1.263 40.920 42.059 0.207 0.000 0.899 59 L HN 0.110 nan 8.230 nan 0.000 0.433 60 A N 0.092 122.894 122.820 -0.031 0.000 1.898 60 A HA -0.183 4.064 4.320 -0.122 0.000 0.216 60 A C 2.287 179.794 177.584 -0.130 0.000 1.181 60 A CA 1.465 53.468 52.037 -0.056 0.000 0.620 60 A CB -0.245 18.746 19.000 -0.015 0.000 0.819 60 A HN 0.324 nan 8.150 nan 0.000 0.442 61 K N -0.265 120.015 120.400 -0.200 0.000 2.296 61 K HA 0.027 4.274 4.320 -0.122 0.000 0.200 61 K C -0.312 176.055 176.600 -0.388 0.000 1.048 61 K CA 0.718 56.850 56.287 -0.258 0.000 0.966 61 K CB 0.071 32.419 32.500 -0.253 0.000 0.754 61 K HN 0.388 nan 8.250 nan 0.000 0.466 62 N N 1.312 119.652 118.700 -0.600 0.000 2.791 62 N HA 0.099 4.766 4.740 -0.122 0.000 0.265 62 N C -2.337 172.909 175.510 -0.439 0.000 1.580 62 N CA -0.760 51.882 53.050 -0.679 0.000 0.809 62 N CB 1.428 39.060 38.487 -1.425 0.000 1.178 62 N HN 0.034 nan 8.380 nan 0.000 0.499 63 P HA -0.037 nan 4.420 nan 0.000 0.233 63 P C 0.854 178.113 177.300 -0.068 0.000 1.167 63 P CA 0.788 63.818 63.100 -0.117 0.000 0.770 63 P CB 0.729 32.379 31.700 -0.083 0.000 0.837 64 E N 0.500 120.662 120.200 -0.064 0.000 2.077 64 E HA -0.130 4.147 4.350 -0.122 0.000 0.193 64 E C 2.222 178.852 176.600 0.049 0.000 0.989 64 E CA 1.235 57.636 56.400 0.002 0.000 0.800 64 E CB -0.417 29.293 29.700 0.017 0.000 0.746 64 E HN 0.210 nan 8.360 nan 0.000 0.452 65 A N 1.653 124.502 122.820 0.049 0.000 1.865 65 A HA -0.170 4.077 4.320 -0.122 0.000 0.217 65 A C 2.398 179.972 177.584 -0.017 0.000 1.191 65 A CA 1.940 54.014 52.037 0.062 0.000 0.623 65 A CB -0.704 18.268 19.000 -0.047 0.000 0.826 65 A HN 0.300 nan 8.150 nan 0.000 0.444 66 A N -0.833 121.939 122.820 -0.079 0.000 2.121 66 A HA 0.317 4.563 4.320 -0.122 0.000 0.218 66 A C 2.060 179.472 177.584 -0.286 0.000 1.154 66 A CA 1.565 53.480 52.037 -0.202 0.000 0.679 66 A CB -0.596 18.345 19.000 -0.098 0.000 0.795 66 A HN 1.108 nan 8.150 nan 0.000 0.458 67 A N -2.351 120.393 122.820 -0.126 0.000 2.307 67 A HA 0.493 4.740 4.320 -0.122 0.000 0.218 67 A C 0.480 178.155 177.584 0.153 0.000 1.228 67 A CA -0.182 51.850 52.037 -0.008 0.000 0.857 67 A CB -0.699 18.321 19.000 0.033 0.000 0.897 67 A HN 0.682 nan 8.150 nan 0.000 0.495 68 F N -1.318 118.698 119.950 0.110 0.000 3.080 68 F HA -0.202 4.252 4.527 -0.122 0.000 0.292 68 F C 0.350 176.176 175.800 0.044 0.000 0.891 68 F CA 1.171 59.222 58.000 0.086 0.000 1.086 68 F CB -1.940 37.174 39.000 0.189 0.000 1.095 68 F HN 0.255 nan 8.300 nan 0.000 0.633 69 K N 0.384 120.890 120.400 0.176 0.000 2.371 69 K HA 0.680 4.927 4.320 -0.122 0.000 0.251 69 K C -0.353 176.324 176.600 0.130 0.000 0.934 69 K CA -1.141 55.221 56.287 0.125 0.000 0.798 69 K CB 2.988 35.543 32.500 0.092 0.000 1.204 69 K HN 0.062 nan 8.250 nan 0.000 0.427 70 K N 2.523 122.979 120.400 0.093 0.000 2.541 70 K HA 0.169 4.416 4.320 -0.122 0.000 0.250 70 K C -0.867 175.772 176.600 0.064 0.000 0.950 70 K CA -0.384 55.963 56.287 0.101 0.000 0.805 70 K CB 0.807 33.367 32.500 0.101 0.000 1.166 70 K HN 0.655 nan 8.250 nan 0.000 0.430 71 N N 2.790 121.523 118.700 0.055 0.000 2.727 71 N HA -0.221 4.446 4.740 -0.122 0.000 0.249 71 N C 0.561 176.090 175.510 0.031 0.000 1.048 71 N CA 1.553 54.626 53.050 0.038 0.000 0.714 71 N CB -1.105 37.404 38.487 0.037 0.000 0.959 71 N HN 1.133 nan 8.380 nan 0.000 0.544 72 G N -1.546 107.273 108.800 0.032 0.000 2.234 72 G HA2 -0.350 3.537 3.960 -0.122 0.000 0.260 72 G HA3 -0.350 3.537 3.960 -0.122 0.000 0.260 72 G C 0.006 174.924 174.900 0.031 0.000 0.987 72 G CA 0.899 46.015 45.100 0.026 0.000 0.625 72 G HN 0.487 nan 8.290 nan 0.000 0.532 73 E N 0.471 120.693 120.200 0.036 0.000 2.242 73 E HA 0.635 4.912 4.350 -0.122 0.000 0.275 73 E C 0.212 176.842 176.600 0.050 0.000 1.002 73 E CA -0.017 56.404 56.400 0.036 0.000 0.841 73 E CB 1.499 31.217 29.700 0.030 0.000 1.109 73 E HN 0.219 nan 8.360 nan 0.000 0.394 74 S N 2.161 117.892 115.700 0.052 0.000 2.528 74 S HA 0.265 4.662 4.470 -0.122 0.000 0.277 74 S C 0.607 175.248 174.600 0.069 0.000 1.297 74 S CA -0.454 57.793 58.200 0.079 0.000 1.052 74 S CB -0.038 63.204 63.200 0.069 0.000 0.917 74 S HN 0.521 nan 8.310 nan 0.000 0.492 75 I N 2.494 123.115 120.570 0.085 0.000 3.817 75 I HA 0.371 4.468 4.170 -0.122 0.000 0.325 75 I C 0.830 176.964 176.117 0.029 0.000 1.550 75 I CA -0.394 60.919 61.300 0.021 0.000 1.100 75 I CB -0.135 37.824 38.000 -0.068 0.000 1.216 75 I HN 0.578 nan 8.210 nan 0.000 0.481 76 F N 2.952 122.854 119.950 -0.080 0.000 2.102 76 F HA -0.110 4.344 4.527 -0.122 0.000 0.298 76 F C 2.460 178.137 175.800 -0.205 0.000 1.105 76 F CA 2.171 60.014 58.000 -0.262 0.000 1.239 76 F CB 0.020 38.771 39.000 -0.414 0.000 0.991 76 F HN 0.215 nan 8.300 nan 0.000 0.474 77 A N 0.037 122.811 122.820 -0.077 0.000 1.877 77 A HA -0.211 4.036 4.320 -0.122 0.000 0.216 77 A C 1.992 179.478 177.584 -0.164 0.000 1.186 77 A CA 1.961 53.921 52.037 -0.129 0.000 0.620 77 A CB -0.931 18.066 19.000 -0.005 0.000 0.822 77 A HN 0.473 nan 8.150 nan 0.000 0.443 78 E N 0.100 120.241 120.200 -0.098 0.000 2.058 78 E HA -0.143 4.134 4.350 -0.122 0.000 0.194 78 E C 1.948 178.511 176.600 -0.061 0.000 0.997 78 E CA 1.283 57.650 56.400 -0.055 0.000 0.801 78 E CB -0.340 29.340 29.700 -0.034 0.000 0.746 78 E HN 0.631 nan 8.360 nan 0.000 0.450 79 L N -0.008 121.130 121.223 -0.141 0.000 2.056 79 L HA -0.109 4.158 4.340 -0.122 0.000 0.207 79 L C 2.422 179.197 176.870 -0.158 0.000 1.078 79 L CA 0.954 55.727 54.840 -0.112 0.000 0.749 79 L CB -0.540 41.461 42.059 -0.097 0.000 0.901 79 L HN 0.166 nan 8.230 nan 0.000 0.433 80 A N 0.129 122.701 122.820 -0.415 0.000 1.986 80 A HA -0.187 4.060 4.320 -0.122 0.000 0.220 80 A C 2.168 179.633 177.584 -0.198 0.000 1.171 80 A CA 1.624 53.399 52.037 -0.437 0.000 0.640 80 A CB -0.627 17.945 19.000 -0.714 0.000 0.811 80 A HN 0.425 nan 8.150 nan 0.000 0.451 81 L N -2.525 118.619 121.223 -0.132 0.000 2.446 81 L HA 0.179 4.446 4.340 -0.122 0.000 0.219 81 L C 0.658 177.507 176.870 -0.034 0.000 1.116 81 L CA -0.356 54.439 54.840 -0.076 0.000 0.844 81 L CB -0.079 41.942 42.059 -0.063 0.000 0.970 81 L HN 0.389 nan 8.230 nan 0.000 0.457 82 F N 2.447 122.337 119.950 -0.100 0.000 2.487 82 F HA 0.021 4.475 4.527 -0.122 0.000 0.364 82 F C 1.266 177.034 175.800 -0.054 0.000 1.126 82 F CA 0.014 57.977 58.000 -0.063 0.000 1.135 82 F CB 0.224 39.199 39.000 -0.041 0.000 1.127 82 F HN 0.119 nan 8.300 nan 0.000 0.559 83 Q N 2.419 121.944 119.800 -0.458 0.000 2.093 83 Q HA 0.166 4.433 4.340 -0.122 0.000 0.217 83 Q C -0.484 175.267 176.000 -0.414 0.000 0.785 83 Q CA -0.606 55.017 55.803 -0.299 0.000 1.038 83 Q CB 0.128 28.744 28.738 -0.203 0.000 1.190 83 Q HN 0.426 nan 8.270 nan 0.000 0.468 84 D N 1.529 121.473 120.400 -0.760 0.000 2.450 84 D HA -0.107 4.460 4.640 -0.122 0.000 0.247 84 D C 0.435 176.651 176.300 -0.139 0.000 1.162 84 D CA -0.110 53.582 54.000 -0.514 0.000 0.879 84 D CB 0.682 41.120 40.800 -0.604 0.000 1.163 84 D HN 0.355 nan 8.370 nan 0.000 0.472 85 Y N 2.339 122.550 120.300 -0.148 0.000 2.632 85 Y HA 0.066 4.543 4.550 -0.122 0.000 0.301 85 Y C 1.097 176.904 175.900 -0.156 0.000 1.172 85 Y CA 0.419 58.429 58.100 -0.150 0.000 1.328 85 Y CB -1.366 36.960 38.460 -0.223 0.000 1.016 85 Y HN 0.490 nan 8.280 nan 0.000 0.529 86 H N 0.672 119.933 119.070 0.318 0.000 2.548 86 H HA 0.390 4.873 4.556 -0.122 0.000 0.265 86 H C 1.424 176.879 175.328 0.212 0.000 0.969 86 H CA 0.366 56.536 56.048 0.204 0.000 1.155 86 H CB 0.029 29.898 29.762 0.178 0.000 1.394 86 H HN 0.563 nan 8.280 nan 0.000 0.570 87 G N 0.533 109.561 108.800 0.381 0.000 2.755 87 G HA2 -0.254 3.632 3.960 -0.122 0.000 0.686 87 G HA3 -0.254 3.632 3.960 -0.122 0.000 0.686 87 G C -0.786 174.419 174.900 0.508 0.000 1.427 87 G CA -0.587 44.770 45.100 0.428 0.000 0.873 87 G HN 0.279 nan 8.290 nan 0.000 0.580 88 L N 2.949 124.373 121.223 0.336 0.000 2.477 88 L HA 0.405 4.671 4.340 -0.122 0.000 0.272 88 L C -0.451 176.475 176.870 0.094 0.000 1.157 88 L CA -0.738 54.051 54.840 -0.086 0.000 0.889 88 L CB 0.965 42.880 42.059 -0.241 0.000 1.158 88 L HN 0.373 nan 8.230 nan 0.000 0.473 89 P HA -0.233 nan 4.420 nan 0.000 0.215 89 P C 1.229 178.580 177.300 0.084 0.000 1.163 89 P CA 2.298 65.455 63.100 0.095 0.000 0.894 89 P CB 0.126 31.875 31.700 0.081 0.000 0.791 90 A N -1.573 121.287 122.820 0.068 0.000 1.933 90 A HA -0.216 4.031 4.320 -0.122 0.000 0.218 90 A C 2.112 179.781 177.584 0.142 0.000 1.175 90 A CA 1.422 53.511 52.037 0.085 0.000 0.628 90 A CB -1.764 17.278 19.000 0.070 0.000 0.814 90 A HN 0.134 nan 8.150 nan 0.000 0.444 91 F N 0.711 120.648 119.950 -0.022 0.000 2.163 91 F HA -0.023 4.430 4.527 -0.122 0.000 0.297 91 F C 2.044 177.858 175.800 0.024 0.000 1.094 91 F CA 1.575 59.564 58.000 -0.017 0.000 1.290 91 F CB -0.224 38.760 39.000 -0.026 0.000 1.017 91 F HN 0.116 nan 8.300 nan 0.000 0.483 92 K N -0.035 120.326 120.400 -0.064 0.000 2.148 92 K HA -0.190 4.057 4.320 -0.122 0.000 0.204 92 K C 2.071 178.633 176.600 -0.064 0.000 1.050 92 K CA 1.235 57.443 56.287 -0.132 0.000 0.942 92 K CB -0.172 32.340 32.500 0.019 0.000 0.724 92 K HN 0.081 nan 8.250 nan 0.000 0.446 93 K N 1.655 122.059 120.400 0.006 0.000 2.057 93 K HA -0.055 4.192 4.320 -0.122 0.000 0.206 93 K C 1.859 178.469 176.600 0.017 0.000 1.050 93 K CA 1.555 57.864 56.287 0.036 0.000 0.935 93 K CB -0.408 32.126 32.500 0.058 0.000 0.715 93 K HN 0.058 nan 8.250 nan 0.000 0.439 94 A N 0.671 123.492 122.820 0.000 0.000 1.933 94 A HA -0.120 4.127 4.320 -0.122 0.000 0.218 94 A C 2.168 179.734 177.584 -0.030 0.000 1.175 94 A CA 1.736 53.773 52.037 0.001 0.000 0.628 94 A CB -0.472 18.549 19.000 0.034 0.000 0.814 94 A HN 0.321 nan 8.150 nan 0.000 0.444 95 M N 0.066 119.570 119.600 -0.160 0.000 2.086 95 M HA -0.132 4.275 4.480 -0.122 0.000 0.261 95 M C 2.365 178.631 176.300 -0.057 0.000 1.067 95 M CA 2.012 57.227 55.300 -0.141 0.000 1.116 95 M CB -1.282 31.106 32.600 -0.354 0.000 1.348 95 M HN 0.503 nan 8.290 nan 0.000 0.407 96 V N -1.843 118.039 119.914 -0.052 0.000 2.515 96 V HA -0.187 3.860 4.120 -0.122 0.000 0.250 96 V C 1.689 177.814 176.094 0.053 0.000 1.058 96 V CA 1.908 64.195 62.300 -0.023 0.000 1.064 96 V CB -1.066 30.822 31.823 0.108 0.000 0.675 96 V HN 0.197 nan 8.190 nan 0.000 0.461 97 D N 0.061 120.505 120.400 0.075 0.000 2.117 97 D HA -0.106 4.461 4.640 -0.122 0.000 0.198 97 D C 1.790 178.169 176.300 0.131 0.000 0.982 97 D CA 1.468 55.529 54.000 0.102 0.000 0.828 97 D CB -0.376 40.481 40.800 0.095 0.000 0.967 97 D HN 0.520 nan 8.370 nan 0.000 0.464 98 F N 0.867 120.780 119.950 -0.062 0.000 2.186 98 F HA -0.047 4.407 4.527 -0.122 0.000 0.299 98 F C 2.267 177.980 175.800 -0.144 0.000 1.090 98 F CA 1.029 58.982 58.000 -0.079 0.000 1.307 98 F CB -0.273 38.685 39.000 -0.069 0.000 1.019 98 F HN -0.128 nan 8.300 nan 0.000 0.489 99 M N -0.628 118.825 119.600 -0.244 0.000 2.229 99 M HA -0.135 4.272 4.480 -0.122 0.000 0.264 99 M C 2.373 178.585 176.300 -0.147 0.000 1.063 99 M CA 1.556 56.548 55.300 -0.513 0.000 1.114 99 M CB -0.624 31.417 32.600 -0.931 0.000 1.387 99 M HN 0.211 nan 8.290 nan 0.000 0.420 100 A N 0.155 123.011 122.820 0.060 0.000 1.872 100 A HA -0.188 4.059 4.320 -0.122 0.000 0.214 100 A C 1.975 179.577 177.584 0.029 0.000 1.187 100 A CA 1.795 53.921 52.037 0.149 0.000 0.614 100 A CB -0.718 18.367 19.000 0.141 0.000 0.826 100 A HN 0.548 nan 8.150 nan 0.000 0.442 101 E N 0.011 120.199 120.200 -0.020 0.000 2.085 101 E HA -0.190 4.087 4.350 -0.122 0.000 0.194 101 E C 1.808 178.352 176.600 -0.094 0.000 0.994 101 E CA 1.385 57.763 56.400 -0.036 0.000 0.801 101 E CB -0.285 29.413 29.700 -0.004 0.000 0.743 101 E HN 0.636 nan 8.360 nan 0.000 0.453 102 I N 0.544 120.973 120.570 -0.234 0.000 2.264 102 I HA -0.248 3.849 4.170 -0.122 0.000 0.248 102 I C 1.904 178.022 176.117 0.001 0.000 1.111 102 I CA 1.197 62.364 61.300 -0.222 0.000 1.382 102 I CB -0.126 37.632 38.000 -0.403 0.000 1.060 102 I HN 0.038 nan 8.210 nan 0.000 0.418 103 R N 0.852 121.382 120.500 0.050 0.000 2.555 103 R HA 0.179 4.446 4.340 -0.122 0.000 0.272 103 R C 1.048 177.388 176.300 0.066 0.000 1.089 103 R CA 0.460 56.639 56.100 0.131 0.000 1.126 103 R CB -0.013 30.370 30.300 0.137 0.000 1.250 103 R HN 0.419 nan 8.270 nan 0.000 0.551 104 G N 1.838 110.669 108.800 0.053 0.000 2.258 104 G HA2 -0.391 3.496 3.960 -0.122 0.000 0.274 104 G HA3 -0.391 3.496 3.960 -0.122 0.000 0.274 104 G C 0.088 175.001 174.900 0.022 0.000 1.021 104 G CA 0.649 45.773 45.100 0.039 0.000 0.798 104 G HN 0.737 nan 8.290 nan 0.000 0.507 105 N N -1.953 116.759 118.700 0.020 0.000 2.708 105 N HA -0.210 4.457 4.740 -0.122 0.000 0.251 105 N C 1.459 176.961 175.510 -0.013 0.000 1.123 105 N CA 1.165 54.220 53.050 0.010 0.000 0.739 105 N CB -0.371 38.126 38.487 0.016 0.000 1.113 105 N HN 0.665 nan 8.380 nan 0.000 0.561 106 K N 0.233 120.620 120.400 -0.022 0.000 2.418 106 K HA 0.050 4.297 4.320 -0.122 0.000 0.195 106 K C 0.424 176.971 176.600 -0.088 0.000 1.035 106 K CA 0.862 57.122 56.287 -0.045 0.000 1.003 106 K CB 0.500 32.974 32.500 -0.043 0.000 0.793 106 K HN 0.222 nan 8.250 nan 0.000 0.494 107 V N -2.013 117.827 119.914 -0.124 0.000 2.888 107 V HA 0.396 4.443 4.120 -0.122 0.000 0.309 107 V C -0.613 175.280 176.094 -0.335 0.000 1.114 107 V CA -1.072 61.071 62.300 -0.262 0.000 0.940 107 V CB 1.890 33.479 31.823 -0.391 0.000 1.021 107 V HN -0.193 nan 8.190 nan 0.000 0.426 108 T N 3.525 117.847 114.554 -0.386 0.000 2.888 108 T HA 0.808 5.085 4.350 -0.122 0.000 0.284 108 T C -1.018 173.383 174.700 -0.498 0.000 1.017 108 T CA -0.054 61.880 62.100 -0.276 0.000 1.022 108 T CB 1.268 70.079 68.868 -0.096 0.000 1.013 108 T HN 0.496 nan 8.240 nan 0.000 0.465 109 F N 1.353 121.235 119.950 -0.113 0.000 2.495 109 F HA 0.372 4.826 4.527 -0.123 0.000 0.327 109 F C 0.443 176.306 175.800 0.104 0.000 1.103 109 F CA -1.237 56.661 58.000 -0.170 0.000 0.949 109 F CB 1.212 39.942 39.000 -0.450 0.000 1.142 109 F HN 0.386 nan 8.300 nan 0.000 0.457 110 D N 5.059 125.752 120.400 0.489 0.000 2.317 110 D HA 0.164 4.731 4.640 -0.122 0.000 0.252 110 D C -1.535 175.041 176.300 0.460 0.000 1.174 110 D CA -2.365 51.876 54.000 0.402 0.000 0.866 110 D CB 1.597 42.608 40.800 0.351 0.000 1.127 110 D HN 0.172 nan 8.370 nan 0.000 0.467 111 P HA -0.128 nan 4.420 nan 0.000 0.221 111 P C 0.495 177.916 177.300 0.203 0.000 1.145 111 P CA 0.927 64.166 63.100 0.232 0.000 0.795 111 P CB 0.286 32.079 31.700 0.154 0.000 0.775 112 N N -1.262 117.566 118.700 0.212 0.000 2.494 112 N HA -0.077 4.590 4.740 -0.122 0.000 0.182 112 N C 1.349 176.855 175.510 -0.007 0.000 1.076 112 N CA 0.251 53.374 53.050 0.122 0.000 0.908 112 N CB -0.222 38.340 38.487 0.125 0.000 0.967 112 N HN 0.358 nan 8.380 nan 0.000 0.449 113 H N -0.432 118.645 119.070 0.012 0.000 2.594 113 H HA 0.153 4.636 4.556 -0.122 0.000 0.279 113 H C -0.475 174.660 175.328 -0.321 0.000 1.042 113 H CA -0.226 55.683 56.048 -0.231 0.000 1.177 113 H CB 0.705 30.195 29.762 -0.454 0.000 1.524 113 H HN 0.094 nan 8.280 nan 0.000 0.537 114 L N 1.656 122.924 121.223 0.074 0.000 2.309 114 L HA 0.366 4.632 4.340 -0.122 0.000 0.282 114 L C -0.734 176.157 176.870 0.035 0.000 1.036 114 L CA -0.572 54.354 54.840 0.144 0.000 0.806 114 L CB 1.512 43.713 42.059 0.237 0.000 1.220 114 L HN -0.238 nan 8.230 nan 0.000 0.429 115 V N 5.998 125.915 119.914 0.004 0.000 2.483 115 V HA 0.386 4.433 4.120 -0.122 0.000 0.297 115 V C -0.083 176.008 176.094 -0.005 0.000 1.027 115 V CA -0.695 61.580 62.300 -0.043 0.000 0.855 115 V CB 1.584 33.320 31.823 -0.145 0.000 0.995 115 V HN 0.603 nan 8.190 nan 0.000 0.424 116 L N 4.864 126.105 121.223 0.030 0.000 2.397 116 L HA 0.682 4.948 4.340 -0.122 0.000 0.271 116 L C 0.609 177.513 176.870 0.056 0.000 1.148 116 L CA 0.204 55.087 54.840 0.070 0.000 0.825 116 L CB 1.383 43.530 42.059 0.147 0.000 1.117 116 L HN 0.879 nan 8.230 nan 0.000 0.456 117 T N -1.005 113.589 114.554 0.067 0.000 2.864 117 T HA 0.592 4.869 4.350 -0.122 0.000 0.299 117 T C -0.303 174.446 174.700 0.081 0.000 1.166 117 T CA -0.785 61.351 62.100 0.060 0.000 1.007 117 T CB 1.765 70.656 68.868 0.038 0.000 1.219 117 T HN 0.582 nan 8.240 nan 0.000 0.506 118 A N 1.236 124.105 122.820 0.083 0.000 3.030 118 A HA 0.642 4.889 4.320 -0.122 0.000 0.273 118 A C 1.309 178.942 177.584 0.081 0.000 1.841 118 A CA 0.373 52.463 52.037 0.088 0.000 1.479 118 A CB -1.814 17.240 19.000 0.089 0.000 1.048 118 A HN 2.274 nan 8.150 nan 0.000 0.612 119 G N -0.411 108.430 108.800 0.067 0.000 2.746 119 G HA2 0.240 4.127 3.960 -0.122 0.000 0.685 119 G HA3 0.240 4.127 3.960 -0.122 0.000 0.685 119 G C 0.783 175.712 174.900 0.048 0.000 1.350 119 G CA -0.330 44.796 45.100 0.044 0.000 0.837 119 G HN 1.675 nan 8.290 nan 0.000 0.564 120 A N -0.509 122.328 122.820 0.028 0.000 2.066 120 A HA 0.203 4.450 4.320 -0.122 0.000 0.218 120 A C 2.576 180.241 177.584 0.135 0.000 1.157 120 A CA 2.734 54.813 52.037 0.069 0.000 0.670 120 A CB -0.705 18.313 19.000 0.030 0.000 0.804 120 A HN 1.524 nan 8.150 nan 0.000 0.453 121 T N -0.419 114.213 114.554 0.131 0.000 2.684 121 T HA -0.172 4.104 4.350 -0.122 0.000 0.267 121 T C 2.270 177.066 174.700 0.160 0.000 1.036 121 T CA 1.894 64.100 62.100 0.177 0.000 1.148 121 T CB -0.333 68.629 68.868 0.157 0.000 0.863 121 T HN 0.535 nan 8.240 nan 0.000 0.436 122 S N 0.591 116.367 115.700 0.127 0.000 2.368 122 S HA -0.009 4.388 4.470 -0.122 0.000 0.224 122 S C 2.414 177.078 174.600 0.107 0.000 1.029 122 S CA 1.216 59.486 58.200 0.116 0.000 0.988 122 S CB -0.558 62.702 63.200 0.099 0.000 0.838 122 S HN 0.511 nan 8.310 nan 0.000 0.462 123 A N 2.302 125.183 122.820 0.101 0.000 1.883 123 A HA -0.142 4.105 4.320 -0.122 0.000 0.217 123 A C 2.065 179.749 177.584 0.167 0.000 1.186 123 A CA 1.837 53.928 52.037 0.091 0.000 0.624 123 A CB -0.974 18.100 19.000 0.123 0.000 0.822 123 A HN 0.611 nan 8.150 nan 0.000 0.444 124 N N -0.384 118.442 118.700 0.210 0.000 2.084 124 N HA -0.180 4.487 4.740 -0.122 0.000 0.190 124 N C 1.803 177.393 175.510 0.134 0.000 1.030 124 N CA 1.582 54.759 53.050 0.212 0.000 0.849 124 N CB -0.448 38.172 38.487 0.222 0.000 1.012 124 N HN 0.759 nan 8.380 nan 0.000 0.423 125 E N 0.270 120.533 120.200 0.105 0.000 2.077 125 E HA -0.131 4.145 4.350 -0.122 0.000 0.193 125 E C 1.333 177.976 176.600 0.071 0.000 0.989 125 E CA 1.245 57.657 56.400 0.020 0.000 0.800 125 E CB 0.063 29.796 29.700 0.056 0.000 0.746 125 E HN 0.220 nan 8.360 nan 0.000 0.452 126 T N 0.399 115.041 114.554 0.148 0.000 2.746 126 T HA -0.141 4.136 4.350 -0.122 0.000 0.267 126 T C 1.361 176.091 174.700 0.050 0.000 1.039 126 T CA 1.140 63.327 62.100 0.145 0.000 1.142 126 T CB -0.356 68.508 68.868 -0.008 0.000 0.866 126 T HN 0.154 nan 8.240 nan 0.000 0.444 127 F N 1.194 121.130 119.950 -0.023 0.000 2.134 127 F HA -0.046 4.408 4.527 -0.122 0.000 0.299 127 F C 2.163 177.879 175.800 -0.140 0.000 1.097 127 F CA 0.384 58.314 58.000 -0.117 0.000 1.264 127 F CB -0.465 38.456 39.000 -0.133 0.000 1.001 127 F HN 0.115 nan 8.300 nan 0.000 0.479 128 I N -1.315 119.291 120.570 0.060 0.000 2.226 128 I HA -0.301 3.796 4.170 -0.122 0.000 0.245 128 I C 2.394 178.466 176.117 -0.075 0.000 1.100 128 I CA 1.425 62.674 61.300 -0.084 0.000 1.374 128 I CB -1.463 36.412 38.000 -0.208 0.000 1.057 128 I HN 0.031 nan 8.210 nan 0.000 0.413 129 F N 1.044 120.967 119.950 -0.044 0.000 2.171 129 F HA -0.220 4.234 4.527 -0.121 0.000 0.300 129 F C 2.723 178.479 175.800 -0.072 0.000 1.090 129 F CA 1.220 59.182 58.000 -0.064 0.000 1.293 129 F CB -0.900 38.054 39.000 -0.077 0.000 1.013 129 F HN 0.125 nan 8.300 nan 0.000 0.486 130 C N -0.721 118.643 119.300 0.108 0.000 2.495 130 C HA 0.077 4.464 4.460 -0.122 0.000 0.275 130 C C 2.486 177.447 174.990 -0.049 0.000 1.392 130 C CA 0.330 59.348 59.018 0.001 0.000 1.766 130 C CB -1.087 26.608 27.740 -0.075 0.000 1.933 130 C HN 0.362 nan 8.230 nan 0.000 0.519 131 L N -0.341 120.840 121.223 -0.070 0.000 2.609 131 L HA 0.364 4.631 4.340 -0.122 0.000 0.230 131 L C 0.855 177.690 176.870 -0.059 0.000 1.087 131 L CA 0.290 55.038 54.840 -0.153 0.000 0.874 131 L CB -0.153 41.720 42.059 -0.310 0.000 1.114 131 L HN 0.174 nan 8.230 nan 0.000 0.488 132 A N -0.613 122.187 122.820 -0.033 0.000 2.486 132 A HA 0.560 4.807 4.320 -0.122 0.000 0.300 132 A C -1.380 176.199 177.584 -0.007 0.000 1.048 132 A CA -0.661 51.364 52.037 -0.020 0.000 0.696 132 A CB 1.375 20.349 19.000 -0.043 0.000 1.278 132 A HN -0.079 nan 8.150 nan 0.000 0.405 133 D N 1.598 122.000 120.400 0.002 0.000 2.348 133 D HA 0.437 5.004 4.640 -0.122 0.000 0.249 133 D C -2.499 173.799 176.300 -0.004 0.000 1.110 133 D CA -1.016 52.991 54.000 0.012 0.000 0.967 133 D CB 0.823 41.632 40.800 0.014 0.000 1.139 133 D HN 0.177 nan 8.370 nan 0.000 0.466 134 P HA 0.103 nan 4.420 nan 0.000 0.265 134 P C 0.744 178.038 177.300 -0.010 0.000 1.193 134 P CA 0.696 63.793 63.100 -0.006 0.000 0.765 134 P CB 0.543 32.249 31.700 0.010 0.000 0.823 135 G N 1.519 110.308 108.800 -0.018 0.000 2.213 135 G HA2 -0.199 3.688 3.960 -0.122 0.000 0.236 135 G HA3 -0.199 3.688 3.960 -0.122 0.000 0.236 135 G C 0.192 175.076 174.900 -0.028 0.000 0.991 135 G CA -0.225 44.863 45.100 -0.019 0.000 0.629 135 G HN 0.540 nan 8.290 nan 0.000 0.517 136 E N 0.045 120.227 120.200 -0.031 0.000 2.561 136 E HA 0.765 5.041 4.350 -0.122 0.000 0.254 136 E C 0.325 176.895 176.600 -0.051 0.000 1.213 136 E CA -0.185 56.193 56.400 -0.036 0.000 0.995 136 E CB 1.490 31.175 29.700 -0.024 0.000 1.233 136 E HN 0.893 nan 8.360 nan 0.000 0.556 137 A N 0.042 122.830 122.820 -0.054 0.000 2.593 137 A HA 0.648 4.895 4.320 -0.122 0.000 0.290 137 A C -1.195 176.351 177.584 -0.062 0.000 1.126 137 A CA -0.680 51.316 52.037 -0.068 0.000 0.695 137 A CB 1.446 20.402 19.000 -0.075 0.000 1.290 137 A HN 0.372 nan 8.150 nan 0.000 0.414 138 V N -1.393 118.468 119.914 -0.087 0.000 2.876 138 V HA 0.795 4.842 4.120 -0.122 0.000 0.312 138 V C -0.785 175.246 176.094 -0.104 0.000 1.085 138 V CA -0.823 61.425 62.300 -0.088 0.000 0.945 138 V CB 1.344 33.083 31.823 -0.142 0.000 1.017 138 V HN 0.802 nan 8.190 nan 0.000 0.428 139 L N 4.318 125.503 121.223 -0.064 0.000 2.307 139 L HA 0.668 4.935 4.340 -0.122 0.000 0.282 139 L C -0.557 176.230 176.870 -0.139 0.000 1.051 139 L CA -0.401 54.395 54.840 -0.074 0.000 0.804 139 L CB 1.444 43.513 42.059 0.017 0.000 1.197 139 L HN 0.565 nan 8.230 nan 0.000 0.431 140 I N 3.479 123.940 120.570 -0.182 0.000 2.534 140 I HA 0.338 4.435 4.170 -0.122 0.000 0.288 140 I C -2.476 173.595 176.117 -0.077 0.000 1.077 140 I CA -2.127 59.042 61.300 -0.219 0.000 1.051 140 I CB 2.594 40.282 38.000 -0.520 0.000 1.234 140 I HN 0.273 nan 8.210 nan 0.000 0.425 141 P HA 0.072 nan 4.420 nan 0.000 0.268 141 P C -0.406 177.003 177.300 0.181 0.000 1.204 141 P CA 0.009 63.137 63.100 0.047 0.000 0.768 141 P CB 0.501 32.215 31.700 0.023 0.000 0.842 142 T N 1.312 115.972 114.554 0.178 0.000 2.902 142 T HA 0.583 4.860 4.350 -0.122 0.000 0.283 142 T C -2.513 172.221 174.700 0.056 0.000 1.009 142 T CA -2.617 59.593 62.100 0.183 0.000 1.051 142 T CB 1.095 70.119 68.868 0.259 0.000 0.999 142 T HN 0.146 nan 8.240 nan 0.000 0.474 143 P HA 0.306 nan 4.420 nan 0.000 0.274 143 P C -1.399 175.803 177.300 -0.163 0.000 1.237 143 P CA -0.310 62.637 63.100 -0.255 0.000 0.793 143 P CB 0.328 31.709 31.700 -0.532 0.000 0.977 144 Y N -1.019 119.222 120.300 -0.097 0.000 2.615 144 Y HA 0.457 4.934 4.550 -0.121 0.000 0.341 144 Y C -0.845 175.030 175.900 -0.042 0.000 1.089 144 Y CA -2.176 55.914 58.100 -0.018 0.000 1.049 144 Y CB 0.058 38.614 38.460 0.160 0.000 1.296 144 Y HN 0.280 nan 8.280 nan 0.000 0.470 145 Y N 6.286 126.606 120.300 0.033 0.000 2.815 145 Y HA 0.188 4.664 4.550 -0.123 0.000 0.346 145 Y C -1.573 174.271 175.900 -0.092 0.000 1.267 145 Y CA -2.642 55.303 58.100 -0.257 0.000 1.604 145 Y CB 0.533 38.606 38.460 -0.645 0.000 1.218 145 Y HN 0.554 nan 8.280 nan 0.000 0.527 146 P HA -0.138 nan 4.420 nan 0.000 0.223 146 P C 1.350 178.325 177.300 -0.541 0.000 1.144 146 P CA 1.756 64.634 63.100 -0.370 0.000 0.783 146 P CB -0.007 31.446 31.700 -0.412 0.000 0.771 147 G N -0.593 107.372 108.800 -1.391 0.000 2.448 147 G HA2 -0.233 3.654 3.960 -0.122 0.000 0.219 147 G HA3 -0.233 3.654 3.960 -0.122 0.000 0.219 147 G C 1.175 175.816 174.900 -0.431 0.000 1.127 147 G CA 0.110 44.565 45.100 -1.075 0.000 0.766 147 G HN 0.097 nan 8.290 nan 0.000 0.552 148 F N 1.880 121.603 119.950 -0.379 0.000 2.202 148 F HA -0.020 4.434 4.527 -0.122 0.000 0.301 148 F C 2.272 178.032 175.800 -0.066 0.000 1.082 148 F CA 0.447 58.384 58.000 -0.106 0.000 1.313 148 F CB -0.428 38.504 39.000 -0.113 0.000 1.024 148 F HN 0.147 nan 8.300 nan 0.000 0.495 149 D N -0.433 120.073 120.400 0.176 0.000 2.221 149 D HA -0.180 4.387 4.640 -0.122 0.000 0.204 149 D C 2.399 178.728 176.300 0.048 0.000 0.982 149 D CA 1.028 55.095 54.000 0.111 0.000 0.857 149 D CB -0.147 40.730 40.800 0.129 0.000 0.934 149 D HN 0.321 nan 8.370 nan 0.000 0.475 150 R N 0.370 120.889 120.500 0.031 0.000 2.087 150 R HA -0.059 4.207 4.340 -0.122 0.000 0.213 150 R C 1.459 177.854 176.300 0.160 0.000 1.137 150 R CA 0.502 56.624 56.100 0.036 0.000 1.022 150 R CB 0.255 30.519 30.300 -0.060 0.000 0.920 150 R HN -0.151 nan 8.270 nan 0.000 0.451 151 D N 1.379 121.873 120.400 0.155 0.000 2.133 151 D HA -0.212 4.355 4.640 -0.122 0.000 0.192 151 D C 1.898 178.266 176.300 0.113 0.000 1.001 151 D CA 1.540 55.654 54.000 0.189 0.000 0.844 151 D CB -0.210 40.744 40.800 0.256 0.000 0.944 151 D HN 0.321 nan 8.370 nan 0.000 0.447 152 L N -0.358 120.908 121.223 0.071 0.000 2.341 152 L HA 0.054 4.321 4.340 -0.122 0.000 0.214 152 L C 2.039 178.854 176.870 -0.092 0.000 1.115 152 L CA 0.710 55.516 54.840 -0.058 0.000 0.820 152 L CB -0.032 41.942 42.059 -0.141 0.000 0.944 152 L HN -0.029 nan 8.230 nan 0.000 0.452 153 K N -1.630 118.763 120.400 -0.012 0.000 2.367 153 K HA -0.035 4.212 4.320 -0.122 0.000 0.198 153 K C 1.704 178.355 176.600 0.085 0.000 1.132 153 K CA -0.028 56.257 56.287 -0.005 0.000 0.941 153 K CB -0.137 32.367 32.500 0.007 0.000 1.052 153 K HN 0.061 nan 8.250 nan 0.000 0.507 154 W N 3.511 124.767 121.300 -0.073 0.000 2.289 154 W HA -0.225 4.362 4.660 -0.121 0.000 0.331 154 W C 1.481 177.970 176.519 -0.050 0.000 1.283 154 W CA 1.824 59.141 57.345 -0.047 0.000 1.252 154 W CB -0.263 29.183 29.460 -0.023 0.000 1.153 154 W HN -0.091 nan 8.180 nan 0.000 0.467 155 R N -1.000 119.458 120.500 -0.070 0.000 2.312 155 R HA 0.062 4.329 4.340 -0.122 0.000 0.205 155 R C 1.897 178.123 176.300 -0.122 0.000 0.904 155 R CA 1.178 57.165 56.100 -0.188 0.000 1.052 155 R CB -0.354 29.823 30.300 -0.204 0.000 1.014 155 R HN 0.310 nan 8.270 nan 0.000 0.503 156 T N -3.339 111.036 114.554 -0.299 0.000 3.057 156 T HA 0.133 4.410 4.350 -0.122 0.000 0.254 156 T C 1.565 176.178 174.700 -0.146 0.000 1.094 156 T CA 0.633 62.477 62.100 -0.427 0.000 1.088 156 T CB 0.540 69.035 68.868 -0.623 0.000 0.934 156 T HN 0.299 nan 8.240 nan 0.000 0.497 157 G N 1.015 109.772 108.800 -0.072 0.000 2.168 157 G HA2 -0.235 3.651 3.960 -0.122 0.000 0.263 157 G HA3 -0.235 3.651 3.960 -0.122 0.000 0.263 157 G C 0.093 174.966 174.900 -0.045 0.000 0.977 157 G CA 0.221 45.305 45.100 -0.027 0.000 0.659 157 G HN 0.734 nan 8.290 nan 0.000 0.533 158 V N 0.131 119.995 119.914 -0.082 0.000 2.644 158 V HA 0.660 4.707 4.120 -0.122 0.000 0.295 158 V C 0.469 176.519 176.094 -0.073 0.000 1.053 158 V CA -0.426 61.823 62.300 -0.085 0.000 0.987 158 V CB 1.830 33.579 31.823 -0.124 0.000 1.006 158 V HN 0.421 nan 8.190 nan 0.000 0.472 159 E N 2.674 122.833 120.200 -0.069 0.000 2.222 159 E HA 0.593 4.870 4.350 -0.122 0.000 0.267 159 E C -1.115 175.429 176.600 -0.094 0.000 0.963 159 E CA -0.521 55.839 56.400 -0.067 0.000 0.837 159 E CB 1.517 31.186 29.700 -0.052 0.000 1.183 159 E HN 0.527 nan 8.360 nan 0.000 0.403 160 I N 2.748 123.258 120.570 -0.099 0.000 2.377 160 I HA 0.333 4.429 4.170 -0.122 0.000 0.293 160 I C -0.878 175.173 176.117 -0.110 0.000 0.987 160 I CA -1.064 60.153 61.300 -0.138 0.000 1.185 160 I CB 1.723 39.616 38.000 -0.178 0.000 1.341 160 I HN 0.217 nan 8.210 nan 0.000 0.455 161 V N 8.338 128.182 119.914 -0.117 0.000 2.409 161 V HA 0.377 4.424 4.120 -0.122 0.000 0.291 161 V C -2.143 173.875 176.094 -0.127 0.000 1.020 161 V CA -1.704 60.536 62.300 -0.100 0.000 0.848 161 V CB 1.814 33.587 31.823 -0.084 0.000 0.990 161 V HN 0.570 nan 8.190 nan 0.000 0.430 162 P HA 0.335 nan 4.420 nan 0.000 0.275 162 P C -0.714 176.362 177.300 -0.374 0.000 1.227 162 P CA -0.125 62.836 63.100 -0.231 0.000 0.781 162 P CB 1.312 32.861 31.700 -0.253 0.000 0.906 163 I N 4.112 124.533 120.570 -0.247 0.000 2.347 163 I HA 0.177 4.274 4.170 -0.122 0.000 0.283 163 I C 0.873 176.911 176.117 -0.132 0.000 1.058 163 I CA -0.791 60.391 61.300 -0.196 0.000 1.202 163 I CB 0.039 37.965 38.000 -0.124 0.000 1.386 163 I HN 0.278 nan 8.210 nan 0.000 0.475 164 H N 4.587 123.677 119.070 0.033 0.000 2.886 164 H HA 0.170 4.653 4.556 -0.122 0.000 0.329 164 H C -0.354 175.001 175.328 0.046 0.000 1.044 164 H CA -0.228 55.853 56.048 0.055 0.000 1.456 164 H CB 0.945 30.742 29.762 0.059 0.000 1.464 164 H HN 0.512 nan 8.280 nan 0.000 0.573 165 C N 2.909 122.345 119.300 0.227 0.000 2.507 165 C HA 0.569 4.955 4.460 -0.122 0.000 0.319 165 C C 0.608 175.695 174.990 0.162 0.000 1.208 165 C CA -0.672 58.444 59.018 0.163 0.000 1.619 165 C CB 1.373 29.231 27.740 0.197 0.000 2.230 165 C HN 0.963 nan 8.230 nan 0.000 0.492 166 T N -1.651 112.820 114.554 -0.139 0.000 2.887 166 T HA 0.423 4.700 4.350 -0.122 0.000 0.292 166 T C 0.847 174.842 174.700 -1.174 0.000 1.087 166 T CA 0.030 61.844 62.100 -0.476 0.000 1.009 166 T CB 1.322 70.075 68.868 -0.192 0.000 1.203 166 T HN 0.706 nan 8.240 nan 0.000 0.518 167 S N 0.678 115.577 115.700 -1.336 0.000 2.442 167 S HA -0.120 4.277 4.470 -0.122 0.000 0.236 167 S C 2.019 176.398 174.600 -0.368 0.000 1.007 167 S CA 1.141 58.745 58.200 -0.995 0.000 0.965 167 S CB -1.130 61.956 63.200 -0.189 0.000 0.773 167 S HN 0.678 nan 8.310 nan 0.000 0.504 168 S N 3.635 119.183 115.700 -0.252 0.000 2.381 168 S HA -0.175 4.222 4.470 -0.122 0.000 0.230 168 S C 1.424 175.965 174.600 -0.098 0.000 1.052 168 S CA 1.762 59.892 58.200 -0.117 0.000 1.068 168 S CB -0.572 62.574 63.200 -0.089 0.000 0.918 168 S HN 0.976 nan 8.310 nan 0.000 0.448 169 N N -0.363 118.256 118.700 -0.136 0.000 2.401 169 N HA 0.319 4.986 4.740 -0.122 0.000 0.264 169 N C 0.502 175.973 175.510 -0.065 0.000 1.238 169 N CA 0.356 53.361 53.050 -0.075 0.000 0.889 169 N CB -0.021 38.433 38.487 -0.055 0.000 1.196 169 N HN 0.330 nan 8.380 nan 0.000 0.511 170 G N 0.121 108.864 108.800 -0.095 0.000 2.176 170 G HA2 -0.310 3.576 3.960 -0.122 0.000 0.252 170 G HA3 -0.310 3.576 3.960 -0.122 0.000 0.252 170 G C 0.011 174.963 174.900 0.086 0.000 1.024 170 G CA -0.079 45.027 45.100 0.011 0.000 0.755 170 G HN 0.348 nan 8.290 nan 0.000 0.507 171 F N -1.700 118.203 119.950 -0.079 0.000 3.080 171 F HA -0.204 4.245 4.527 -0.131 0.000 0.292 171 F C 1.108 176.855 175.800 -0.089 0.000 0.891 171 F CA 1.553 59.482 58.000 -0.118 0.000 1.086 171 F CB -1.794 37.071 39.000 -0.226 0.000 1.095 171 F HN 0.596 nan 8.300 nan 0.000 0.633 172 Q N 0.015 119.838 119.800 0.039 0.000 2.221 172 Q HA 0.655 4.922 4.340 -0.122 0.000 0.242 172 Q C 0.420 176.426 176.000 0.009 0.000 0.940 172 Q CA -1.063 54.755 55.803 0.025 0.000 0.896 172 Q CB 1.837 30.581 28.738 0.010 0.000 1.226 172 Q HN 0.321 nan 8.270 nan 0.000 0.463 173 I N 1.631 122.200 120.570 -0.001 0.000 2.441 173 I HA 0.120 4.217 4.170 -0.122 0.000 0.287 173 I C 0.520 176.614 176.117 -0.037 0.000 1.049 173 I CA -0.018 61.267 61.300 -0.025 0.000 1.381 173 I CB 0.848 38.824 38.000 -0.040 0.000 1.409 173 I HN 0.642 nan 8.210 nan 0.000 0.523 174 T N 0.746 115.268 114.554 -0.052 0.000 2.942 174 T HA 0.344 4.621 4.350 -0.122 0.000 0.289 174 T C 0.726 175.375 174.700 -0.085 0.000 1.044 174 T CA -0.839 61.230 62.100 -0.051 0.000 1.023 174 T CB 1.894 70.741 68.868 -0.035 0.000 1.123 174 T HN 0.592 nan 8.240 nan 0.000 0.512 175 E N 0.255 120.416 120.200 -0.065 0.000 2.085 175 E HA -0.169 4.107 4.350 -0.122 0.000 0.194 175 E C 1.956 178.504 176.600 -0.086 0.000 0.994 175 E CA 1.615 57.968 56.400 -0.078 0.000 0.801 175 E CB -0.334 29.351 29.700 -0.024 0.000 0.743 175 E HN 0.802 nan 8.360 nan 0.000 0.453 176 T N 0.281 114.806 114.554 -0.049 0.000 2.821 176 T HA -0.079 4.198 4.350 -0.122 0.000 0.267 176 T C 1.920 176.596 174.700 -0.041 0.000 1.046 176 T CA 1.285 63.368 62.100 -0.029 0.000 1.139 176 T CB -0.091 68.772 68.868 -0.008 0.000 0.871 176 T HN 0.224 nan 8.240 nan 0.000 0.454 177 A N 0.863 123.648 122.820 -0.059 0.000 1.930 177 A HA 0.130 4.377 4.320 -0.122 0.000 0.217 177 A C 2.345 179.852 177.584 -0.128 0.000 1.175 177 A CA 1.196 53.200 52.037 -0.056 0.000 0.627 177 A CB -0.744 18.231 19.000 -0.042 0.000 0.815 177 A HN 0.576 nan 8.150 nan 0.000 0.443 178 L N -0.694 120.377 121.223 -0.253 0.000 2.017 178 L HA -0.166 4.101 4.340 -0.122 0.000 0.208 178 L C 2.687 179.373 176.870 -0.306 0.000 1.073 178 L CA 1.325 55.856 54.840 -0.515 0.000 0.745 178 L CB -0.484 40.938 42.059 -1.061 0.000 0.894 178 L HN 0.352 nan 8.230 nan 0.000 0.432 179 E N 0.156 120.280 120.200 -0.126 0.000 2.106 179 E HA -0.204 4.073 4.350 -0.122 0.000 0.192 179 E C 2.042 178.718 176.600 0.127 0.000 0.984 179 E CA 1.031 57.491 56.400 0.100 0.000 0.806 179 E CB -0.032 29.718 29.700 0.084 0.000 0.750 179 E HN 0.558 nan 8.360 nan 0.000 0.458 180 E N 0.511 120.742 120.200 0.052 0.000 2.150 180 E HA -0.115 4.162 4.350 -0.122 0.000 0.193 180 E C 1.994 178.627 176.600 0.054 0.000 0.985 180 E CA 0.816 57.252 56.400 0.060 0.000 0.814 180 E CB -0.016 29.713 29.700 0.048 0.000 0.752 180 E HN 0.161 nan 8.360 nan 0.000 0.466 181 A N 0.815 123.649 122.820 0.024 0.000 1.873 181 A HA -0.198 4.049 4.320 -0.122 0.000 0.215 181 A C 2.001 179.632 177.584 0.079 0.000 1.186 181 A CA 1.143 53.179 52.037 -0.001 0.000 0.616 181 A CB -0.823 18.144 19.000 -0.055 0.000 0.823 181 A HN 0.348 nan 8.150 nan 0.000 0.442 182 Y N 0.209 120.548 120.300 0.065 0.000 2.256 182 Y HA -0.256 4.221 4.550 -0.123 0.000 0.288 182 Y C 2.520 178.464 175.900 0.073 0.000 1.155 182 Y CA 2.262 60.442 58.100 0.133 0.000 1.203 182 Y CB -0.105 38.528 38.460 0.287 0.000 0.980 182 Y HN 0.321 nan 8.280 nan 0.000 0.530 183 Q N 0.198 120.098 119.800 0.165 0.000 2.123 183 Q HA -0.153 4.114 4.340 -0.122 0.000 0.199 183 Q C 2.250 178.255 176.000 0.009 0.000 0.966 183 Q CA 1.723 57.577 55.803 0.085 0.000 0.845 183 Q CB -0.303 28.497 28.738 0.103 0.000 0.907 183 Q HN 0.648 nan 8.270 nan 0.000 0.439 184 E N -0.522 119.682 120.200 0.006 0.000 2.110 184 E HA -0.180 4.096 4.350 -0.122 0.000 0.193 184 E C 1.683 178.255 176.600 -0.047 0.000 0.988 184 E CA 0.944 57.338 56.400 -0.009 0.000 0.804 184 E CB -0.034 29.664 29.700 -0.003 0.000 0.745 184 E HN 0.328 nan 8.360 nan 0.000 0.458 185 A N 0.972 123.739 122.820 -0.089 0.000 1.902 185 A HA -0.239 4.008 4.320 -0.122 0.000 0.217 185 A C 2.011 179.513 177.584 -0.137 0.000 1.181 185 A CA 1.827 53.787 52.037 -0.129 0.000 0.623 185 A CB -0.579 18.301 19.000 -0.200 0.000 0.818 185 A HN 0.300 nan 8.150 nan 0.000 0.443 186 E N -0.274 119.826 120.200 -0.166 0.000 2.051 186 E HA -0.188 4.089 4.350 -0.122 0.000 0.192 186 E C 2.052 178.615 176.600 -0.062 0.000 0.991 186 E CA 1.608 57.933 56.400 -0.126 0.000 0.799 186 E CB -0.139 29.498 29.700 -0.105 0.000 0.748 186 E HN 0.609 nan 8.360 nan 0.000 0.449 187 K N 0.172 120.547 120.400 -0.040 0.000 2.147 187 K HA -0.121 4.126 4.320 -0.122 0.000 0.205 187 K C 1.396 177.984 176.600 -0.020 0.000 1.049 187 K CA 1.044 57.320 56.287 -0.018 0.000 0.936 187 K CB 0.084 32.582 32.500 -0.003 0.000 0.722 187 K HN 0.015 nan 8.250 nan 0.000 0.446 188 R N 0.276 120.757 120.500 -0.032 0.000 2.334 188 R HA 0.100 4.367 4.340 -0.122 0.000 0.220 188 R C -0.251 176.029 176.300 -0.033 0.000 0.917 188 R CA 0.444 56.527 56.100 -0.028 0.000 1.073 188 R CB -0.260 30.022 30.300 -0.030 0.000 1.056 188 R HN 0.379 nan 8.270 nan 0.000 0.506 189 N N 0.565 119.240 118.700 -0.041 0.000 2.747 189 N HA -0.165 4.501 4.740 -0.122 0.000 0.249 189 N C -1.124 174.356 175.510 -0.050 0.000 1.107 189 N CA 0.107 53.133 53.050 -0.040 0.000 0.707 189 N CB -1.077 37.395 38.487 -0.025 0.000 1.054 189 N HN 0.177 nan 8.380 nan 0.000 0.555 190 L N 0.497 121.678 121.223 -0.070 0.000 2.307 190 L HA 0.405 4.672 4.340 -0.122 0.000 0.284 190 L C 0.844 177.652 176.870 -0.104 0.000 1.023 190 L CA -0.675 54.120 54.840 -0.075 0.000 0.810 190 L CB 1.525 43.538 42.059 -0.076 0.000 1.231 190 L HN 0.154 nan 8.230 nan 0.000 0.423 191 R N 2.384 122.838 120.500 -0.077 0.000 2.298 191 R HA 0.418 4.685 4.340 -0.122 0.000 0.310 191 R C -1.054 175.202 176.300 -0.073 0.000 1.068 191 R CA -0.529 55.525 56.100 -0.077 0.000 0.957 191 R CB 1.148 31.426 30.300 -0.036 0.000 1.003 191 R HN 0.423 nan 8.270 nan 0.000 0.454 192 V N 6.267 126.126 119.914 -0.092 0.000 2.461 192 V HA 0.122 4.168 4.120 -0.122 0.000 0.275 192 V C 0.698 176.815 176.094 0.038 0.000 1.047 192 V CA -0.176 62.105 62.300 -0.033 0.000 0.955 192 V CB 1.505 33.311 31.823 -0.027 0.000 0.988 192 V HN 0.806 nan 8.190 nan 0.000 0.471 193 K N 2.853 123.280 120.400 0.045 0.000 2.367 193 K HA 0.411 4.658 4.320 -0.122 0.000 0.195 193 K C 0.605 177.291 176.600 0.142 0.000 1.060 193 K CA 0.651 56.994 56.287 0.094 0.000 1.022 193 K CB 1.281 33.824 32.500 0.072 0.000 0.894 193 K HN 0.882 nan 8.250 nan 0.000 0.540 194 G N -0.270 108.588 108.800 0.097 0.000 2.320 194 G HA2 0.333 4.219 3.960 -0.122 0.000 0.296 194 G HA3 0.333 4.219 3.960 -0.122 0.000 0.296 194 G C -1.817 173.125 174.900 0.070 0.000 1.306 194 G CA -0.691 44.474 45.100 0.108 0.000 0.836 194 G HN -0.177 nan 8.290 nan 0.000 0.517 195 V N 0.316 120.266 119.914 0.061 0.000 2.588 195 V HA 0.721 4.768 4.120 -0.122 0.000 0.304 195 V C -0.392 175.670 176.094 -0.053 0.000 1.042 195 V CA -0.695 61.616 62.300 0.020 0.000 0.877 195 V CB 1.629 33.501 31.823 0.082 0.000 0.996 195 V HN 0.800 nan 8.190 nan 0.000 0.425 196 L N 6.260 127.404 121.223 -0.131 0.000 2.325 196 L HA 0.849 5.116 4.340 -0.122 0.000 0.281 196 L C -0.537 176.247 176.870 -0.144 0.000 1.004 196 L CA -0.467 54.261 54.840 -0.187 0.000 0.823 196 L CB 1.614 43.465 42.059 -0.347 0.000 1.236 196 L HN 0.661 nan 8.230 nan 0.000 0.415 197 V N 0.584 120.462 119.914 -0.061 0.000 2.960 197 V HA 0.687 4.734 4.120 -0.122 0.000 0.315 197 V C -0.290 175.862 176.094 0.098 0.000 1.087 197 V CA -0.438 61.871 62.300 0.015 0.000 0.982 197 V CB 1.934 33.768 31.823 0.019 0.000 1.039 197 V HN 0.692 nan 8.190 nan 0.000 0.437 198 T N 3.612 118.260 114.554 0.157 0.000 2.772 198 T HA 0.540 4.816 4.350 -0.122 0.000 0.288 198 T C -0.605 174.200 174.700 0.175 0.000 0.994 198 T CA -0.048 62.182 62.100 0.218 0.000 0.951 198 T CB 0.337 69.371 68.868 0.277 0.000 0.933 198 T HN 0.988 nan 8.240 nan 0.000 0.447 199 N N 4.402 123.226 118.700 0.207 0.000 2.533 199 N HA 0.422 5.089 4.740 -0.122 0.000 0.289 199 N C -3.100 172.600 175.510 0.318 0.000 1.103 199 N CA -1.788 51.405 53.050 0.239 0.000 0.877 199 N CB 1.776 40.394 38.487 0.218 0.000 1.419 199 N HN 0.142 nan 8.380 nan 0.000 0.517 200 P HA 0.057 nan 4.420 nan 0.000 0.270 200 P C -0.572 176.807 177.300 0.132 0.000 1.223 200 P CA -0.267 62.918 63.100 0.141 0.000 0.785 200 P CB 0.628 32.342 31.700 0.024 0.000 0.923 201 S N 1.604 117.336 115.700 0.054 0.000 2.545 201 S HA 0.259 4.656 4.470 -0.122 0.000 0.275 201 S C -0.111 174.467 174.600 -0.037 0.000 1.299 201 S CA -0.358 57.850 58.200 0.013 0.000 1.048 201 S CB -0.572 62.595 63.200 -0.056 0.000 0.938 201 S HN 0.398 nan 8.310 nan 0.000 0.496 202 N N 4.094 122.740 118.700 -0.090 0.000 2.372 202 N HA 0.498 5.165 4.740 -0.122 0.000 0.285 202 N C -2.183 173.116 175.510 -0.351 0.000 1.008 202 N CA -2.257 50.598 53.050 -0.324 0.000 0.880 202 N CB 2.045 40.392 38.487 -0.234 0.000 1.239 202 N HN 0.371 nan 8.380 nan 0.000 0.484 203 P HA 0.154 nan 4.420 nan 0.000 0.266 203 P C 0.899 177.842 177.300 -0.595 0.000 1.381 203 P CA 0.059 62.673 63.100 -0.810 0.000 0.940 203 P CB 0.499 31.811 31.700 -0.647 0.000 1.435 204 L N -0.295 120.579 121.223 -0.583 0.000 2.056 204 L HA 0.029 4.295 4.340 -0.122 0.000 0.207 204 L C 1.877 178.743 176.870 -0.005 0.000 1.078 204 L CA 1.709 56.257 54.840 -0.488 0.000 0.749 204 L CB -1.353 40.432 42.059 -0.458 0.000 0.901 204 L HN 0.162 nan 8.230 nan 0.000 0.433 205 G N 0.383 109.260 108.800 0.130 0.000 2.136 205 G HA2 -0.251 3.636 3.960 -0.122 0.000 0.242 205 G HA3 -0.251 3.636 3.960 -0.122 0.000 0.242 205 G C 0.307 175.216 174.900 0.015 0.000 0.989 205 G CA 0.339 45.529 45.100 0.149 0.000 0.682 205 G HN 0.459 nan 8.290 nan 0.000 0.522 206 T N -1.541 113.007 114.554 -0.009 0.000 2.912 206 T HA 0.748 5.024 4.350 -0.122 0.000 0.288 206 T C 0.216 174.912 174.700 -0.007 0.000 1.030 206 T CA 0.268 62.358 62.100 -0.018 0.000 1.020 206 T CB 2.088 70.960 68.868 0.007 0.000 1.056 206 T HN 1.087 nan 8.240 nan 0.000 0.480 207 T N 0.575 115.132 114.554 0.005 0.000 2.889 207 T HA 0.510 4.787 4.350 -0.122 0.000 0.291 207 T C 0.309 175.047 174.700 0.064 0.000 0.995 207 T CA -0.947 61.200 62.100 0.078 0.000 1.092 207 T CB 0.629 69.562 68.868 0.107 0.000 0.954 207 T HN 0.811 nan 8.240 nan 0.000 0.506 208 M N 3.401 123.051 119.600 0.083 0.000 2.248 208 M HA 0.232 4.639 4.480 -0.122 0.000 0.337 208 M C 0.671 176.982 176.300 0.018 0.000 1.121 208 M CA -0.251 55.074 55.300 0.042 0.000 1.155 208 M CB 0.634 33.258 32.600 0.039 0.000 1.514 208 M HN 1.009 nan 8.290 nan 0.000 0.452 209 T N 1.074 115.638 114.554 0.017 0.000 2.913 209 T HA 0.269 4.546 4.350 -0.122 0.000 0.287 209 T C 0.934 175.650 174.700 0.027 0.000 1.008 209 T CA -0.744 61.366 62.100 0.016 0.000 1.067 209 T CB 1.179 70.059 68.868 0.020 0.000 0.996 209 T HN 0.891 nan 8.240 nan 0.000 0.513 210 R N 1.223 121.747 120.500 0.041 0.000 2.117 210 R HA -0.212 4.055 4.340 -0.122 0.000 0.243 210 R C 2.169 178.589 176.300 0.201 0.000 1.143 210 R CA 2.060 58.229 56.100 0.115 0.000 0.968 210 R CB -0.547 29.825 30.300 0.121 0.000 0.863 210 R HN 0.852 nan 8.270 nan 0.000 0.444 211 N N 0.508 119.273 118.700 0.108 0.000 2.084 211 N HA -0.196 4.471 4.740 -0.122 0.000 0.190 211 N C 1.353 176.922 175.510 0.098 0.000 1.030 211 N CA 2.013 55.119 53.050 0.092 0.000 0.849 211 N CB -0.027 38.480 38.487 0.033 0.000 1.012 211 N HN 0.343 nan 8.380 nan 0.000 0.423 212 E N -0.187 120.047 120.200 0.058 0.000 2.077 212 E HA -0.147 4.130 4.350 -0.122 0.000 0.193 212 E C 2.057 178.675 176.600 0.030 0.000 0.989 212 E CA 1.045 57.464 56.400 0.032 0.000 0.800 212 E CB -0.148 29.561 29.700 0.015 0.000 0.746 212 E HN 0.408 nan 8.360 nan 0.000 0.452 213 L N -0.240 120.996 121.223 0.022 0.000 2.017 213 L HA -0.222 4.045 4.340 -0.122 0.000 0.208 213 L C 2.331 179.153 176.870 -0.080 0.000 1.073 213 L CA 1.333 56.142 54.840 -0.053 0.000 0.745 213 L CB -0.502 41.484 42.059 -0.121 0.000 0.894 213 L HN 0.190 nan 8.230 nan 0.000 0.432 214 Y N -0.532 119.759 120.300 -0.016 0.000 2.293 214 Y HA -0.241 4.236 4.550 -0.123 0.000 0.291 214 Y C 2.407 178.309 175.900 0.004 0.000 1.137 214 Y CA 1.170 59.265 58.100 -0.008 0.000 1.202 214 Y CB -0.182 38.270 38.460 -0.014 0.000 0.990 214 Y HN 0.068 nan 8.280 nan 0.000 0.537 215 L N -0.734 120.574 121.223 0.143 0.000 2.046 215 L HA -0.235 4.032 4.340 -0.122 0.000 0.208 215 L C 1.997 178.914 176.870 0.078 0.000 1.077 215 L CA 1.272 56.164 54.840 0.086 0.000 0.747 215 L CB -0.294 41.790 42.059 0.041 0.000 0.896 215 L HN 0.245 nan 8.230 nan 0.000 0.432 216 L N -1.123 120.129 121.223 0.049 0.000 2.044 216 L HA -0.224 4.042 4.340 -0.122 0.000 0.205 216 L C 2.412 179.334 176.870 0.086 0.000 1.075 216 L CA 1.064 55.944 54.840 0.065 0.000 0.747 216 L CB -0.412 41.656 42.059 0.015 0.000 0.903 216 L HN 0.256 nan 8.230 nan 0.000 0.435 217 L N -1.054 120.175 121.223 0.011 0.000 2.083 217 L HA -0.227 4.040 4.340 -0.122 0.000 0.209 217 L C 2.819 179.700 176.870 0.019 0.000 1.083 217 L CA 1.279 56.107 54.840 -0.021 0.000 0.752 217 L CB -0.464 41.533 42.059 -0.104 0.000 0.899 217 L HN 0.261 nan 8.230 nan 0.000 0.433 218 S N -0.429 115.309 115.700 0.065 0.000 2.368 218 S HA -0.194 4.203 4.470 -0.122 0.000 0.224 218 S C 1.944 176.583 174.600 0.066 0.000 1.029 218 S CA 0.957 59.197 58.200 0.066 0.000 0.988 218 S CB -0.272 62.983 63.200 0.092 0.000 0.838 218 S HN 0.390 nan 8.310 nan 0.000 0.462 219 F N 2.895 122.816 119.950 -0.048 0.000 2.113 219 F HA -0.062 4.393 4.527 -0.120 0.000 0.297 219 F C 2.209 177.956 175.800 -0.089 0.000 1.103 219 F CA 1.792 59.746 58.000 -0.076 0.000 1.248 219 F CB -0.700 38.262 39.000 -0.064 0.000 0.999 219 F HN 0.167 nan 8.300 nan 0.000 0.475 220 V N -1.346 118.533 119.914 -0.058 0.000 2.626 220 V HA -0.204 3.842 4.120 -0.122 0.000 0.252 220 V C 2.094 178.069 176.094 -0.198 0.000 1.067 220 V CA 2.059 64.258 62.300 -0.168 0.000 1.081 220 V CB -1.108 30.688 31.823 -0.045 0.000 0.686 220 V HN 0.544 nan 8.190 nan 0.000 0.468 221 E N 0.607 120.726 120.200 -0.135 0.000 2.047 221 E HA -0.254 4.023 4.350 -0.122 0.000 0.191 221 E C 1.929 178.435 176.600 -0.156 0.000 0.987 221 E CA 1.672 58.002 56.400 -0.117 0.000 0.799 221 E CB -0.175 29.487 29.700 -0.063 0.000 0.752 221 E HN 0.633 nan 8.360 nan 0.000 0.449 222 D N 0.435 120.720 120.400 -0.191 0.000 2.104 222 D HA -0.141 4.426 4.640 -0.122 0.000 0.194 222 D C 1.639 177.760 176.300 -0.298 0.000 0.994 222 D CA 1.057 54.925 54.000 -0.220 0.000 0.830 222 D CB -0.006 40.660 40.800 -0.225 0.000 0.959 222 D HN 0.075 nan 8.370 nan 0.000 0.452 223 K N -0.285 119.837 120.400 -0.463 0.000 2.459 223 K HA 0.143 4.390 4.320 -0.122 0.000 0.193 223 K C 1.099 177.553 176.600 -0.243 0.000 1.030 223 K CA 0.533 56.548 56.287 -0.454 0.000 1.026 223 K CB 0.135 32.178 32.500 -0.761 0.000 0.809 223 K HN 0.182 nan 8.250 nan 0.000 0.504 224 G N 2.919 111.589 108.800 -0.216 0.000 2.295 224 G HA2 -0.259 3.628 3.960 -0.122 0.000 0.287 224 G HA3 -0.259 3.628 3.960 -0.122 0.000 0.287 224 G C 0.232 175.029 174.900 -0.171 0.000 1.055 224 G CA 0.846 45.850 45.100 -0.160 0.000 0.922 224 G HN 0.476 nan 8.290 nan 0.000 0.503 225 I N -4.261 116.192 120.570 -0.194 0.000 3.436 225 I HA 0.743 4.840 4.170 -0.122 0.000 0.296 225 I C 0.335 176.314 176.117 -0.230 0.000 1.143 225 I CA -1.687 59.519 61.300 -0.157 0.000 1.009 225 I CB 1.341 39.320 38.000 -0.035 0.000 1.301 225 I HN 0.016 nan 8.210 nan 0.000 0.503 226 H N 1.098 120.177 119.070 0.016 0.000 2.496 226 H HA 0.582 5.064 4.556 -0.122 0.000 0.342 226 H C -1.202 174.130 175.328 0.007 0.000 1.170 226 H CA -0.570 55.500 56.048 0.037 0.000 1.274 226 H CB 2.602 32.433 29.762 0.115 0.000 1.538 226 H HN 0.349 nan 8.280 nan 0.000 0.542 227 L N 2.997 124.283 121.223 0.106 0.000 2.372 227 L HA 0.386 4.653 4.340 -0.122 0.000 0.274 227 L C -1.152 175.710 176.870 -0.013 0.000 0.988 227 L CA -0.226 54.624 54.840 0.018 0.000 0.833 227 L CB 0.572 42.611 42.059 -0.033 0.000 1.236 227 L HN 0.440 nan 8.230 nan 0.000 0.410 228 I N 3.591 124.121 120.570 -0.066 0.000 2.362 228 I HA 0.363 4.459 4.170 -0.122 0.000 0.289 228 I C -0.040 176.012 176.117 -0.108 0.000 0.994 228 I CA -0.379 60.813 61.300 -0.180 0.000 1.158 228 I CB 1.812 39.614 38.000 -0.329 0.000 1.315 228 I HN 0.599 nan 8.210 nan 0.000 0.451 229 S N 4.906 120.572 115.700 -0.058 0.000 2.448 229 S HA 0.168 4.565 4.470 -0.122 0.000 0.320 229 S C -0.479 174.171 174.600 0.083 0.000 1.071 229 S CA -0.668 57.547 58.200 0.025 0.000 1.113 229 S CB 0.412 63.640 63.200 0.048 0.000 0.972 229 S HN 0.548 nan 8.310 nan 0.000 0.465 230 D N 4.112 124.583 120.400 0.119 0.000 2.374 230 D HA 0.108 4.675 4.640 -0.122 0.000 0.240 230 D C 0.087 176.505 176.300 0.197 0.000 1.229 230 D CA -0.064 54.044 54.000 0.181 0.000 0.895 230 D CB 0.543 41.507 40.800 0.273 0.000 1.046 230 D HN 0.640 nan 8.370 nan 0.000 0.498 231 E N 3.873 124.190 120.200 0.196 0.000 2.411 231 E HA 0.090 4.366 4.350 -0.122 0.000 0.228 231 E C 1.433 178.132 176.600 0.165 0.000 1.169 231 E CA -0.263 56.257 56.400 0.199 0.000 1.421 231 E CB 0.571 30.417 29.700 0.242 0.000 1.333 231 E HN 0.576 nan 8.360 nan 0.000 0.434 232 I N -0.125 120.485 120.570 0.067 0.000 2.614 232 I HA -0.259 3.837 4.170 -0.122 0.000 0.258 232 I C 0.725 176.671 176.117 -0.285 0.000 1.189 232 I CA 1.260 62.477 61.300 -0.138 0.000 1.462 232 I CB 0.217 38.005 38.000 -0.353 0.000 1.092 232 I HN 0.220 nan 8.210 nan 0.000 0.442 233 Y N 0.114 120.410 120.300 -0.006 0.000 2.485 233 Y HA 0.077 4.556 4.550 -0.118 0.000 0.260 233 Y C 2.506 178.275 175.900 -0.217 0.000 1.173 233 Y CA 0.402 58.457 58.100 -0.075 0.000 1.252 233 Y CB -0.339 38.083 38.460 -0.064 0.000 1.123 233 Y HN 0.227 nan 8.280 nan 0.000 0.524 234 S N -1.047 114.516 115.700 -0.228 0.000 2.402 234 S HA -0.200 4.197 4.470 -0.122 0.000 0.233 234 S C 2.188 176.426 174.600 -0.603 0.000 1.030 234 S CA 1.445 59.151 58.200 -0.824 0.000 1.003 234 S CB -0.825 61.960 63.200 -0.692 0.000 0.813 234 S HN 0.481 nan 8.310 nan 0.000 0.477 235 G N 1.083 109.758 108.800 -0.209 0.000 2.920 235 G HA2 0.138 4.025 3.960 -0.122 0.000 0.208 235 G HA3 0.138 4.025 3.960 -0.122 0.000 0.208 235 G C 1.120 176.108 174.900 0.146 0.000 1.159 235 G CA 0.716 45.787 45.100 -0.049 0.000 0.784 235 G HN 0.720 nan 8.290 nan 0.000 0.535 236 T N -2.226 112.375 114.554 0.078 0.000 3.223 236 T HA 0.595 4.872 4.350 -0.122 0.000 0.259 236 T C 0.818 175.524 174.700 0.010 0.000 1.015 236 T CA 0.178 62.381 62.100 0.172 0.000 0.908 236 T CB 0.669 69.647 68.868 0.182 0.000 1.054 236 T HN 0.220 nan 8.240 nan 0.000 0.567 237 A N 1.769 124.483 122.820 -0.177 0.000 2.343 237 A HA 0.576 4.823 4.320 -0.122 0.000 0.305 237 A C 0.450 177.696 177.584 -0.562 0.000 1.308 237 A CA -0.877 50.927 52.037 -0.389 0.000 0.949 237 A CB -0.709 18.154 19.000 -0.230 0.000 1.148 237 A HN 0.672 nan 8.150 nan 0.000 0.545 238 F N 0.502 120.270 119.950 -0.304 0.000 2.678 238 F HA 0.476 4.927 4.527 -0.127 0.000 0.305 238 F C 0.291 175.980 175.800 -0.184 0.000 1.090 238 F CA -0.636 57.161 58.000 -0.338 0.000 1.272 238 F CB -0.215 38.690 39.000 -0.158 0.000 1.060 238 F HN 0.232 nan 8.300 nan 0.000 0.576 239 S N -0.706 114.851 115.700 -0.238 0.000 2.607 239 S HA 0.416 4.813 4.470 -0.122 0.000 0.273 239 S C -0.695 173.842 174.600 -0.105 0.000 1.148 239 S CA -0.857 57.304 58.200 -0.066 0.000 0.833 239 S CB 1.568 64.797 63.200 0.049 0.000 1.130 239 S HN 0.169 nan 8.310 nan 0.000 0.470 240 S N 2.689 118.366 115.700 -0.038 0.000 2.573 240 S HA 0.314 4.710 4.470 -0.122 0.000 0.277 240 S C -2.213 172.368 174.600 -0.031 0.000 1.346 240 S CA -0.812 57.371 58.200 -0.027 0.000 1.034 240 S CB -0.035 63.162 63.200 -0.004 0.000 0.879 240 S HN 0.465 nan 8.310 nan 0.000 0.528 241 P HA 0.185 nan 4.420 nan 0.000 0.274 241 P C -0.689 176.604 177.300 -0.012 0.000 1.237 241 P CA -0.498 62.595 63.100 -0.012 0.000 0.793 241 P CB 0.466 32.164 31.700 -0.003 0.000 0.977 242 S N 0.927 116.627 115.700 -0.001 0.000 2.563 242 S HA 0.071 4.468 4.470 -0.122 0.000 0.284 242 S C 0.185 174.814 174.600 0.048 0.000 1.331 242 S CA -0.214 57.998 58.200 0.019 0.000 1.047 242 S CB -0.363 62.843 63.200 0.009 0.000 0.859 242 S HN 0.455 nan 8.310 nan 0.000 0.514 243 F N 3.181 123.099 119.950 -0.054 0.000 2.443 243 F HA 0.498 4.951 4.527 -0.123 0.000 0.353 243 F C -0.441 175.346 175.800 -0.021 0.000 1.101 243 F CA -0.834 57.141 58.000 -0.041 0.000 1.226 243 F CB 0.071 39.047 39.000 -0.041 0.000 1.140 243 F HN 0.368 nan 8.300 nan 0.000 0.557 244 I N 5.738 125.796 120.570 -0.854 0.000 2.439 244 I HA 0.163 4.260 4.170 -0.122 0.000 0.283 244 I C -0.155 175.370 176.117 -0.987 0.000 1.023 244 I CA -0.724 60.122 61.300 -0.757 0.000 1.100 244 I CB 1.558 39.368 38.000 -0.318 0.000 1.238 244 I HN 0.614 nan 8.210 nan 0.000 0.445 245 S N 3.715 118.838 115.700 -0.961 0.000 2.576 245 S HA 0.106 4.503 4.470 -0.122 0.000 0.276 245 S C 1.159 175.612 174.600 -0.246 0.000 1.339 245 S CA -0.313 57.597 58.200 -0.483 0.000 1.039 245 S CB 1.492 64.598 63.200 -0.156 0.000 0.902 245 S HN 0.517 nan 8.310 nan 0.000 0.516 246 V N 6.042 125.883 119.914 -0.121 0.000 2.469 246 V HA -0.133 3.913 4.120 -0.122 0.000 0.251 246 V C 1.993 178.016 176.094 -0.119 0.000 1.064 246 V CA 1.887 64.117 62.300 -0.116 0.000 1.066 246 V CB -0.525 31.258 31.823 -0.067 0.000 0.667 246 V HN 0.907 nan 8.190 nan 0.000 0.461 247 M N -0.457 119.092 119.600 -0.085 0.000 2.296 247 M HA -0.127 4.280 4.480 -0.122 0.000 0.265 247 M C 2.053 178.279 176.300 -0.124 0.000 1.064 247 M CA 1.938 57.176 55.300 -0.103 0.000 1.109 247 M CB -1.228 31.291 32.600 -0.136 0.000 1.396 247 M HN 0.610 nan 8.290 nan 0.000 0.430 248 E N 0.357 120.470 120.200 -0.146 0.000 2.047 248 E HA -0.126 4.151 4.350 -0.122 0.000 0.191 248 E C 1.926 178.459 176.600 -0.112 0.000 0.987 248 E CA 1.160 57.480 56.400 -0.134 0.000 0.799 248 E CB 0.212 29.820 29.700 -0.153 0.000 0.752 248 E HN 0.232 nan 8.360 nan 0.000 0.449 249 V N 1.614 121.433 119.914 -0.158 0.000 2.469 249 V HA -0.271 3.776 4.120 -0.122 0.000 0.251 249 V C 2.443 178.431 176.094 -0.176 0.000 1.064 249 V CA 1.401 63.567 62.300 -0.224 0.000 1.066 249 V CB -0.464 31.091 31.823 -0.445 0.000 0.667 249 V HN 0.354 nan 8.190 nan 0.000 0.461 250 L N -0.344 120.817 121.223 -0.104 0.000 2.056 250 L HA -0.202 4.064 4.340 -0.122 0.000 0.207 250 L C 2.589 179.478 176.870 0.033 0.000 1.078 250 L CA 1.919 56.762 54.840 0.006 0.000 0.749 250 L CB -0.587 41.550 42.059 0.130 0.000 0.901 250 L HN 0.317 nan 8.230 nan 0.000 0.433 251 K N 1.020 121.427 120.400 0.012 0.000 1.991 251 K HA -0.213 4.034 4.320 -0.122 0.000 0.212 251 K C 0.514 177.103 176.600 -0.017 0.000 1.049 251 K CA 2.025 58.305 56.287 -0.011 0.000 0.932 251 K CB -0.222 32.258 32.500 -0.033 0.000 0.717 251 K HN 0.403 nan 8.250 nan 0.000 0.441 252 D N 0.575 120.975 120.400 -0.001 0.000 2.885 252 D HA 0.043 4.610 4.640 -0.122 0.000 0.234 252 D C -0.050 176.289 176.300 0.065 0.000 1.129 252 D CA 0.043 54.058 54.000 0.024 0.000 0.991 252 D CB 0.080 40.904 40.800 0.040 0.000 1.137 252 D HN 0.143 nan 8.370 nan 0.000 0.459 253 R N -0.159 120.362 120.500 0.036 0.000 2.780 253 R HA 0.141 4.408 4.340 -0.122 0.000 0.280 253 R C -0.504 175.800 176.300 0.005 0.000 1.016 253 R CA -0.785 55.348 56.100 0.056 0.000 0.854 253 R CB 0.189 30.557 30.300 0.113 0.000 1.293 253 R HN -0.026 nan 8.270 nan 0.000 0.483 254 N N 0.002 118.707 118.700 0.007 0.000 2.609 254 N HA -0.045 4.621 4.740 -0.122 0.000 0.190 254 N C 0.504 175.991 175.510 -0.038 0.000 1.157 254 N CA 0.910 53.946 53.050 -0.023 0.000 0.918 254 N CB -0.093 38.386 38.487 -0.013 0.000 0.978 254 N HN 0.484 nan 8.380 nan 0.000 0.448 255 C N -0.548 118.743 119.300 -0.015 0.000 2.562 255 C HA 0.082 4.469 4.460 -0.122 0.000 0.266 255 C C 0.942 175.882 174.990 -0.083 0.000 1.382 255 C CA -0.578 58.445 59.018 0.009 0.000 1.742 255 C CB -1.602 26.177 27.740 0.065 0.000 1.812 255 C HN 0.450 nan 8.230 nan 0.000 0.559 256 D N 1.864 122.167 120.400 -0.161 0.000 2.598 256 D HA 0.020 4.587 4.640 -0.122 0.000 0.231 256 D C 0.870 176.821 176.300 -0.582 0.000 1.127 256 D CA 0.546 54.346 54.000 -0.333 0.000 1.126 256 D CB -0.637 40.047 40.800 -0.194 0.000 1.124 256 D HN 0.498 nan 8.370 nan 0.000 0.485 257 E N 1.618 121.182 120.200 -1.060 0.000 2.586 257 E HA -0.303 3.974 4.350 -0.122 0.000 0.259 257 E C -0.271 176.075 176.600 -0.424 0.000 1.107 257 E CA 0.443 56.240 56.400 -1.004 0.000 0.754 257 E CB -0.726 28.309 29.700 -1.108 0.000 1.335 257 E HN 0.520 nan 8.360 nan 0.000 0.411 258 N N -0.768 117.769 118.700 -0.271 0.000 2.160 258 N HA 0.099 4.766 4.740 -0.122 0.000 0.226 258 N C -0.391 175.073 175.510 -0.077 0.000 1.256 258 N CA 0.565 53.527 53.050 -0.147 0.000 0.890 258 N CB 1.300 39.711 38.487 -0.126 0.000 1.116 258 N HN 0.133 nan 8.380 nan 0.000 0.517 259 S N -0.194 115.476 115.700 -0.049 0.000 3.255 259 S HA 0.409 4.806 4.470 -0.122 0.000 0.305 259 S C 0.219 174.844 174.600 0.043 0.000 1.067 259 S CA -0.214 57.987 58.200 0.001 0.000 0.966 259 S CB 0.992 64.201 63.200 0.016 0.000 1.366 259 S HN 0.048 nan 8.310 nan 0.000 0.717 260 E N -0.079 120.150 120.200 0.049 0.000 2.414 260 E HA 0.097 4.374 4.350 -0.122 0.000 0.208 260 E C 1.741 178.376 176.600 0.059 0.000 0.820 260 E CA 0.869 57.302 56.400 0.056 0.000 1.143 260 E CB 0.084 29.791 29.700 0.011 0.000 1.150 260 E HN 0.447 nan 8.360 nan 0.000 0.540 261 V N -0.232 119.703 119.914 0.035 0.000 2.568 261 V HA -0.205 3.842 4.120 -0.122 0.000 0.253 261 V C 1.972 178.082 176.094 0.027 0.000 1.072 261 V CA 1.476 63.773 62.300 -0.005 0.000 1.084 261 V CB -0.923 30.890 31.823 -0.017 0.000 0.676 261 V HN 0.352 nan 8.190 nan 0.000 0.469 262 W N 1.248 122.499 121.300 -0.081 0.000 2.321 262 W HA -0.168 4.419 4.660 -0.122 0.000 0.306 262 W C 2.548 179.024 176.519 -0.071 0.000 1.217 262 W CA 2.383 59.682 57.345 -0.075 0.000 1.257 262 W CB -0.194 29.234 29.460 -0.054 0.000 1.145 262 W HN 0.235 nan 8.180 nan 0.000 0.509 263 Q N -0.177 119.651 119.800 0.047 0.000 2.369 263 Q HA -0.038 4.229 4.340 -0.122 0.000 0.206 263 Q C 1.467 177.407 176.000 -0.099 0.000 0.963 263 Q CA 1.143 56.916 55.803 -0.049 0.000 0.894 263 Q CB -0.265 28.537 28.738 0.108 0.000 0.965 263 Q HN 0.464 nan 8.270 nan 0.000 0.475 264 R N 0.080 120.480 120.500 -0.166 0.000 2.507 264 R HA 0.247 4.514 4.340 -0.122 0.000 0.298 264 R C -0.351 175.668 176.300 -0.467 0.000 0.999 264 R CA -0.067 55.931 56.100 -0.171 0.000 1.082 264 R CB 1.018 31.161 30.300 -0.262 0.000 1.246 264 R HN -0.119 nan 8.270 nan 0.000 0.553 265 V N 2.739 122.263 119.914 -0.650 0.000 2.384 265 V HA 0.279 4.326 4.120 -0.122 0.000 0.287 265 V C -0.145 175.537 176.094 -0.687 0.000 1.020 265 V CA -0.657 61.321 62.300 -0.537 0.000 0.850 265 V CB 1.314 32.957 31.823 -0.299 0.000 0.987 265 V HN 0.269 nan 8.190 nan 0.000 0.436 266 H N 3.010 122.011 119.070 -0.114 0.000 2.797 266 H HA 0.770 5.253 4.556 -0.122 0.000 0.372 266 H C -1.123 174.152 175.328 -0.087 0.000 1.168 266 H CA -0.724 55.256 56.048 -0.113 0.000 1.163 266 H CB 2.589 32.077 29.762 -0.457 0.000 1.778 266 H HN 0.377 nan 8.280 nan 0.000 0.551 267 V N 1.809 121.867 119.914 0.241 0.000 2.735 267 V HA 0.290 4.337 4.120 -0.122 0.000 0.310 267 V C -0.218 176.075 176.094 0.331 0.000 1.061 267 V CA -0.813 61.623 62.300 0.227 0.000 0.913 267 V CB 2.490 34.465 31.823 0.252 0.000 1.005 267 V HN 0.451 nan 8.190 nan 0.000 0.428 268 V N 4.116 124.187 119.914 0.261 0.000 2.555 268 V HA 0.603 4.650 4.120 -0.122 0.000 0.302 268 V C -1.128 175.128 176.094 0.271 0.000 1.038 268 V CA -0.541 61.939 62.300 0.301 0.000 0.887 268 V CB 1.768 33.753 31.823 0.270 0.000 0.991 268 V HN 0.793 nan 8.190 nan 0.000 0.434 269 Y N 2.869 123.213 120.300 0.073 0.000 2.638 269 Y HA 0.822 5.298 4.550 -0.123 0.000 0.339 269 Y C -0.260 175.640 175.900 0.001 0.000 1.084 269 Y CA -0.725 57.375 58.100 0.000 0.000 1.068 269 Y CB 2.335 40.761 38.460 -0.057 0.000 1.294 269 Y HN 0.675 nan 8.280 nan 0.000 0.480 270 S N 1.870 116.938 115.700 -1.054 0.000 2.567 270 S HA 0.451 4.848 4.470 -0.122 0.000 0.270 270 S C -1.667 172.381 174.600 -0.920 0.000 1.152 270 S CA -0.589 57.165 58.200 -0.744 0.000 0.835 270 S CB 0.969 63.959 63.200 -0.351 0.000 1.115 270 S HN 0.543 nan 8.310 nan 0.000 0.459 271 L N 2.963 123.916 121.223 -0.451 0.000 2.667 271 L HA 0.449 4.716 4.340 -0.122 0.000 0.232 271 L C 1.961 178.727 176.870 -0.173 0.000 1.138 271 L CA 0.785 55.476 54.840 -0.249 0.000 0.921 271 L CB -0.333 41.670 42.059 -0.093 0.000 1.180 271 L HN 0.674 nan 8.230 nan 0.000 0.487 272 S N -0.416 115.166 115.700 -0.198 0.000 2.383 272 S HA -0.074 4.323 4.470 -0.122 0.000 0.227 272 S C 1.815 176.336 174.600 -0.132 0.000 1.026 272 S CA 1.116 59.229 58.200 -0.144 0.000 0.981 272 S CB 0.150 63.268 63.200 -0.137 0.000 0.818 272 S HN 0.346 nan 8.310 nan 0.000 0.472 273 K N 1.178 121.465 120.400 -0.187 0.000 2.214 273 K HA 0.089 4.335 4.320 -0.122 0.000 0.201 273 K C 1.595 178.175 176.600 -0.033 0.000 1.049 273 K CA 1.147 57.352 56.287 -0.137 0.000 0.978 273 K CB -0.693 31.604 32.500 -0.338 0.000 0.842 273 K HN 0.454 nan 8.250 nan 0.000 0.474 274 D N 1.105 121.503 120.400 -0.004 0.000 2.091 274 D HA -0.118 4.449 4.640 -0.122 0.000 0.199 274 D C 1.681 178.093 176.300 0.185 0.000 0.980 274 D CA 0.786 54.865 54.000 0.132 0.000 0.831 274 D CB -0.511 40.404 40.800 0.193 0.000 0.987 274 D HN -0.055 nan 8.370 nan 0.000 0.460 275 L N -0.248 120.998 121.223 0.037 0.000 2.492 275 L HA 0.340 4.607 4.340 -0.122 0.000 0.223 275 L C 1.680 178.504 176.870 -0.076 0.000 1.132 275 L CA 0.965 55.730 54.840 -0.126 0.000 0.850 275 L CB -0.737 41.172 42.059 -0.251 0.000 0.966 275 L HN 0.452 nan 8.230 nan 0.000 0.454 276 G N 0.243 109.003 108.800 -0.066 0.000 2.246 276 G HA2 -0.279 3.607 3.960 -0.122 0.000 0.273 276 G HA3 -0.279 3.607 3.960 -0.122 0.000 0.273 276 G C 0.368 175.272 174.900 0.008 0.000 1.055 276 G CA 0.401 45.459 45.100 -0.070 0.000 0.851 276 G HN 0.346 nan 8.290 nan 0.000 0.500 277 L N -0.074 121.077 121.223 -0.119 0.000 3.100 277 L HA 0.249 4.516 4.340 -0.122 0.000 0.259 277 L C -0.470 176.265 176.870 -0.226 0.000 1.316 277 L CA -1.395 53.248 54.840 -0.329 0.000 0.992 277 L CB 0.627 42.427 42.059 -0.433 0.000 1.390 277 L HN 0.055 nan 8.230 nan 0.000 0.550 278 P HA -0.169 nan 4.420 nan 0.000 0.218 278 P C 1.589 178.894 177.300 0.007 0.000 1.148 278 P CA 1.512 64.589 63.100 -0.039 0.000 0.822 278 P CB 0.319 32.016 31.700 -0.005 0.000 0.784 279 G N -0.702 108.088 108.800 -0.016 0.000 2.448 279 G HA2 -0.214 3.673 3.960 -0.122 0.000 0.219 279 G HA3 -0.214 3.673 3.960 -0.122 0.000 0.219 279 G C 1.142 176.222 174.900 0.301 0.000 1.127 279 G CA 0.175 45.339 45.100 0.107 0.000 0.766 279 G HN 0.125 nan 8.290 nan 0.000 0.552 280 F N 0.600 120.562 119.950 0.021 0.000 2.661 280 F HA 0.206 4.660 4.527 -0.121 0.000 0.298 280 F C 1.030 176.839 175.800 0.014 0.000 1.137 280 F CA -0.193 57.811 58.000 0.007 0.000 1.454 280 F CB -0.218 38.773 39.000 -0.014 0.000 1.103 280 F HN 0.031 nan 8.300 nan 0.000 0.577 281 R N -0.158 120.461 120.500 0.198 0.000 3.209 281 R HA -0.146 4.120 4.340 -0.122 0.000 0.252 281 R C -1.099 175.272 176.300 0.118 0.000 0.958 281 R CA 0.064 56.238 56.100 0.124 0.000 0.651 281 R CB -2.927 27.442 30.300 0.114 0.000 1.142 281 R HN 0.034 nan 8.270 nan 0.000 0.441 282 V N 0.372 120.350 119.914 0.107 0.000 2.318 282 V HA 0.679 4.726 4.120 -0.122 0.000 0.271 282 V C 1.262 177.372 176.094 0.027 0.000 1.030 282 V CA 0.045 62.417 62.300 0.121 0.000 0.844 282 V CB 1.739 33.671 31.823 0.182 0.000 1.015 282 V HN 0.531 nan 8.190 nan 0.000 0.460 283 G N 3.165 111.993 108.800 0.045 0.000 2.537 283 G HA2 0.883 4.770 3.960 -0.122 0.000 0.308 283 G HA3 0.883 4.770 3.960 -0.122 0.000 0.308 283 G C -1.033 173.890 174.900 0.038 0.000 1.237 283 G CA -0.399 44.703 45.100 0.003 0.000 0.968 283 G HN 1.052 nan 8.290 nan 0.000 0.481 284 A N -0.014 122.840 122.820 0.057 0.000 2.520 284 A HA 0.750 4.997 4.320 -0.122 0.000 0.298 284 A C -1.238 176.436 177.584 0.150 0.000 1.051 284 A CA -0.501 51.596 52.037 0.100 0.000 0.690 284 A CB 1.276 20.357 19.000 0.135 0.000 1.281 284 A HN 0.645 nan 8.150 nan 0.000 0.402 285 I N 1.420 122.055 120.570 0.109 0.000 2.441 285 I HA 0.458 4.555 4.170 -0.122 0.000 0.295 285 I C -1.322 174.926 176.117 0.218 0.000 0.994 285 I CA -0.614 60.764 61.300 0.130 0.000 1.144 285 I CB 1.880 39.734 38.000 -0.244 0.000 1.314 285 I HN 0.753 nan 8.210 nan 0.000 0.445 286 Y N 5.540 126.009 120.300 0.281 0.000 2.406 286 Y HA 0.577 5.054 4.550 -0.122 0.000 0.340 286 Y C -0.609 175.516 175.900 0.375 0.000 0.975 286 Y CA -0.321 57.935 58.100 0.259 0.000 1.056 286 Y CB 1.887 40.476 38.460 0.214 0.000 1.210 286 Y HN 0.486 nan 8.280 nan 0.000 0.448 287 S N 3.905 119.481 115.700 -0.206 0.000 2.541 287 S HA 0.365 4.761 4.470 -0.122 0.000 0.271 287 S C -0.465 174.056 174.600 -0.131 0.000 1.133 287 S CA -0.790 57.469 58.200 0.097 0.000 0.876 287 S CB 1.013 64.427 63.200 0.357 0.000 1.105 287 S HN 0.836 nan 8.310 nan 0.000 0.470 288 N N 1.753 120.343 118.700 -0.182 0.000 2.446 288 N HA 0.018 4.684 4.740 -0.122 0.000 0.179 288 N C -0.293 175.178 175.510 -0.064 0.000 1.054 288 N CA 0.317 53.127 53.050 -0.401 0.000 0.905 288 N CB -0.098 37.650 38.487 -1.232 0.000 0.973 288 N HN 0.653 nan 8.380 nan 0.000 0.448 289 D N 1.565 121.994 120.400 0.050 0.000 2.338 289 D HA 0.021 4.588 4.640 -0.122 0.000 0.255 289 D C 0.392 176.749 176.300 0.095 0.000 1.237 289 D CA -0.161 53.911 54.000 0.120 0.000 0.883 289 D CB 0.774 41.688 40.800 0.190 0.000 1.087 289 D HN -0.097 nan 8.370 nan 0.000 0.485 290 D N 3.239 123.700 120.400 0.102 0.000 2.149 290 D HA -0.206 4.361 4.640 -0.122 0.000 0.194 290 D C 1.907 178.185 176.300 -0.036 0.000 1.001 290 D CA 1.344 55.347 54.000 0.004 0.000 0.849 290 D CB 0.062 40.889 40.800 0.045 0.000 0.939 290 D HN 0.557 nan 8.370 nan 0.000 0.449 291 M N -0.439 119.163 119.600 0.004 0.000 2.175 291 M HA -0.108 4.299 4.480 -0.122 0.000 0.264 291 M C 2.090 178.361 176.300 -0.049 0.000 1.063 291 M CA 0.656 55.947 55.300 -0.016 0.000 1.119 291 M CB 0.147 32.755 32.600 0.013 0.000 1.377 291 M HN -0.072 nan 8.290 nan 0.000 0.415 292 V N -0.619 119.275 119.914 -0.032 0.000 2.453 292 V HA -0.177 3.870 4.120 -0.122 0.000 0.247 292 V C 2.264 178.265 176.094 -0.156 0.000 1.048 292 V CA 1.250 63.502 62.300 -0.081 0.000 1.049 292 V CB -0.516 31.293 31.823 -0.024 0.000 0.672 292 V HN 0.254 nan 8.190 nan 0.000 0.457 293 V N 0.491 120.317 119.914 -0.147 0.000 2.295 293 V HA -0.257 3.789 4.120 -0.122 0.000 0.246 293 V C 2.746 178.702 176.094 -0.229 0.000 1.049 293 V CA 2.081 64.253 62.300 -0.214 0.000 1.024 293 V CB -1.147 30.512 31.823 -0.273 0.000 0.648 293 V HN 0.551 nan 8.190 nan 0.000 0.447 294 A N -0.007 122.701 122.820 -0.187 0.000 1.883 294 A HA -0.154 4.093 4.320 -0.122 0.000 0.217 294 A C 2.426 179.871 177.584 -0.231 0.000 1.186 294 A CA 2.326 54.250 52.037 -0.188 0.000 0.624 294 A CB -0.859 18.073 19.000 -0.114 0.000 0.822 294 A HN 0.576 nan 8.150 nan 0.000 0.444 295 A N -0.216 122.491 122.820 -0.187 0.000 1.858 295 A HA 0.174 4.421 4.320 -0.122 0.000 0.216 295 A C 2.544 179.988 177.584 -0.233 0.000 1.190 295 A CA 2.202 54.130 52.037 -0.181 0.000 0.617 295 A CB -1.147 17.774 19.000 -0.131 0.000 0.827 295 A HN 1.121 nan 8.150 nan 0.000 0.443 296 A N -1.045 121.616 122.820 -0.265 0.000 1.933 296 A HA -0.095 4.151 4.320 -0.122 0.000 0.218 296 A C 2.286 179.674 177.584 -0.326 0.000 1.175 296 A CA 2.342 54.200 52.037 -0.298 0.000 0.628 296 A CB -1.329 17.436 19.000 -0.391 0.000 0.814 296 A HN 0.442 nan 8.150 nan 0.000 0.444 297 T N 0.088 114.400 114.554 -0.404 0.000 2.684 297 T HA -0.164 4.113 4.350 -0.122 0.000 0.267 297 T C 1.924 176.106 174.700 -0.863 0.000 1.036 297 T CA 1.826 63.570 62.100 -0.593 0.000 1.148 297 T CB -0.214 68.229 68.868 -0.709 0.000 0.863 297 T HN 0.564 nan 8.240 nan 0.000 0.436 298 K N 0.520 120.454 120.400 -0.777 0.000 2.097 298 K HA 0.088 4.334 4.320 -0.122 0.000 0.205 298 K C 2.393 178.778 176.600 -0.358 0.000 1.050 298 K CA 1.072 56.961 56.287 -0.662 0.000 0.938 298 K CB -0.214 32.075 32.500 -0.350 0.000 0.718 298 K HN 0.349 nan 8.250 nan 0.000 0.442 299 M N 0.900 120.360 119.600 -0.234 0.000 2.229 299 M HA -0.134 4.273 4.480 -0.122 0.000 0.264 299 M C 2.284 178.574 176.300 -0.017 0.000 1.063 299 M CA 1.482 56.763 55.300 -0.031 0.000 1.114 299 M CB -0.388 32.204 32.600 -0.013 0.000 1.387 299 M HN 0.163 nan 8.290 nan 0.000 0.420 300 S N -0.652 114.972 115.700 -0.127 0.000 2.465 300 S HA -0.142 4.254 4.470 -0.122 0.000 0.241 300 S C 1.857 176.428 174.600 -0.049 0.000 1.000 300 S CA 1.499 59.663 58.200 -0.060 0.000 0.964 300 S CB -0.607 62.542 63.200 -0.086 0.000 0.763 300 S HN 0.458 nan 8.310 nan 0.000 0.512 301 S N 0.936 116.546 115.700 -0.150 0.000 2.387 301 S HA -0.090 4.307 4.470 -0.122 0.000 0.230 301 S C 1.098 175.532 174.600 -0.276 0.000 1.035 301 S CA 1.325 59.392 58.200 -0.221 0.000 1.014 301 S CB -0.699 62.273 63.200 -0.379 0.000 0.836 301 S HN 0.655 nan 8.310 nan 0.000 0.466 302 F N 0.865 120.801 119.950 -0.023 0.000 2.748 302 F HA 0.335 4.789 4.527 -0.122 0.000 0.299 302 F C 1.518 177.313 175.800 -0.008 0.000 1.154 302 F CA 0.345 58.327 58.000 -0.030 0.000 1.446 302 F CB 0.016 38.980 39.000 -0.060 0.000 1.112 302 F HN 0.315 nan 8.300 nan 0.000 0.584 303 G N 0.705 109.586 108.800 0.135 0.000 4.220 303 G HA2 0.420 4.306 3.960 -0.122 0.000 0.256 303 G HA3 0.420 4.306 3.960 -0.122 0.000 0.256 303 G C -0.603 174.343 174.900 0.077 0.000 1.520 303 G CA -0.465 44.698 45.100 0.106 0.000 0.608 303 G HN 0.020 nan 8.290 nan 0.000 0.415 304 L N 0.324 121.584 121.223 0.062 0.000 2.456 304 L HA 0.475 4.742 4.340 -0.122 0.000 0.257 304 L C 0.511 177.432 176.870 0.085 0.000 1.162 304 L CA -0.959 53.923 54.840 0.071 0.000 0.808 304 L CB 1.508 43.601 42.059 0.056 0.000 1.136 304 L HN 0.000 nan 8.230 nan 0.000 0.466 305 V N 1.014 120.995 119.914 0.111 0.000 2.465 305 V HA 0.065 4.112 4.120 -0.122 0.000 0.279 305 V C 0.547 176.689 176.094 0.079 0.000 1.045 305 V CA -0.335 62.030 62.300 0.107 0.000 0.938 305 V CB 1.425 33.346 31.823 0.164 0.000 0.986 305 V HN 0.834 nan 8.190 nan 0.000 0.467 306 S N 3.614 119.337 115.700 0.039 0.000 2.563 306 S HA -0.030 4.367 4.470 -0.122 0.000 0.294 306 S C 1.627 176.228 174.600 0.002 0.000 1.279 306 S CA 0.122 58.332 58.200 0.017 0.000 1.069 306 S CB 0.603 63.793 63.200 -0.015 0.000 0.828 306 S HN 1.125 nan 8.310 nan 0.000 0.497 307 S N 3.867 119.595 115.700 0.045 0.000 2.442 307 S HA -0.201 4.196 4.470 -0.122 0.000 0.236 307 S C 1.749 176.348 174.600 -0.002 0.000 1.007 307 S CA 1.186 59.414 58.200 0.048 0.000 0.965 307 S CB -0.489 62.786 63.200 0.124 0.000 0.773 307 S HN 0.902 nan 8.310 nan 0.000 0.504 308 Q N 1.157 120.968 119.800 0.019 0.000 2.079 308 Q HA -0.113 4.154 4.340 -0.122 0.000 0.200 308 Q C 1.808 177.721 176.000 -0.146 0.000 0.974 308 Q CA 1.825 57.647 55.803 0.030 0.000 0.840 308 Q CB -0.490 28.310 28.738 0.104 0.000 0.898 308 Q HN 0.616 nan 8.270 nan 0.000 0.430 309 T N 1.008 115.435 114.554 -0.213 0.000 2.812 309 T HA -0.120 4.157 4.350 -0.122 0.000 0.264 309 T C 1.734 176.157 174.700 -0.463 0.000 1.042 309 T CA 1.309 63.202 62.100 -0.345 0.000 1.140 309 T CB -0.129 68.558 68.868 -0.301 0.000 0.870 309 T HN 0.382 nan 8.240 nan 0.000 0.445 310 Q N -0.083 119.432 119.800 -0.476 0.000 2.096 310 Q HA -0.213 4.054 4.340 -0.122 0.000 0.204 310 Q C 2.228 177.806 176.000 -0.702 0.000 0.982 310 Q CA 1.819 57.081 55.803 -0.901 0.000 0.850 310 Q CB -0.262 28.251 28.738 -0.375 0.000 0.901 310 Q HN 0.616 nan 8.270 nan 0.000 0.422 311 H N 0.837 119.669 119.070 -0.397 0.000 2.293 311 H HA -0.073 4.410 4.556 -0.122 0.000 0.300 311 H C 1.908 177.090 175.328 -0.243 0.000 1.082 311 H CA 1.405 57.299 56.048 -0.258 0.000 1.308 311 H CB -0.366 29.300 29.762 -0.161 0.000 1.375 311 H HN 0.140 nan 8.280 nan 0.000 0.495 312 L N -0.105 120.892 121.223 -0.376 0.000 2.013 312 L HA -0.182 4.085 4.340 -0.122 0.000 0.212 312 L C 1.843 178.505 176.870 -0.346 0.000 1.073 312 L CA 1.468 56.104 54.840 -0.340 0.000 0.753 312 L CB -0.349 41.552 42.059 -0.262 0.000 0.890 312 L HN 0.377 nan 8.230 nan 0.000 0.432 313 L N -0.239 120.738 121.223 -0.409 0.000 2.291 313 L HA -0.095 4.172 4.340 -0.122 0.000 0.214 313 L C 2.845 179.619 176.870 -0.160 0.000 1.120 313 L CA 1.605 56.258 54.840 -0.311 0.000 0.799 313 L CB -1.091 40.819 42.059 -0.248 0.000 0.925 313 L HN 0.455 nan 8.230 nan 0.000 0.446 314 S N -0.365 115.224 115.700 -0.185 0.000 2.387 314 S HA -0.058 4.339 4.470 -0.122 0.000 0.226 314 S C 2.177 176.728 174.600 -0.081 0.000 1.026 314 S CA 0.742 58.982 58.200 0.067 0.000 0.972 314 S CB -0.197 63.051 63.200 0.079 0.000 0.814 314 S HN 0.299 nan 8.310 nan 0.000 0.477 315 A N 2.234 124.934 122.820 -0.199 0.000 1.873 315 A HA 0.141 4.388 4.320 -0.122 0.000 0.215 315 A C 2.385 179.876 177.584 -0.154 0.000 1.186 315 A CA 1.535 53.518 52.037 -0.090 0.000 0.616 315 A CB -0.774 18.203 19.000 -0.039 0.000 0.823 315 A HN 0.530 nan 8.150 nan 0.000 0.442 316 M N -0.522 118.766 119.600 -0.521 0.000 2.067 316 M HA -0.102 4.304 4.480 -0.122 0.000 0.260 316 M C 1.974 177.880 176.300 -0.656 0.000 1.069 316 M CA 1.469 56.113 55.300 -1.094 0.000 1.117 316 M CB -0.471 31.508 32.600 -1.034 0.000 1.334 316 M HN 0.342 nan 8.290 nan 0.000 0.407 317 L N -1.040 119.925 121.223 -0.431 0.000 2.376 317 L HA -0.084 4.183 4.340 -0.122 0.000 0.219 317 L C 2.166 178.933 176.870 -0.171 0.000 1.133 317 L CA 0.452 55.072 54.840 -0.366 0.000 0.816 317 L CB -0.460 41.398 42.059 -0.336 0.000 0.933 317 L HN 0.233 nan 8.230 nan 0.000 0.449 318 S N -1.325 114.315 115.700 -0.100 0.000 2.489 318 S HA -0.067 4.329 4.470 -0.122 0.000 0.228 318 S C 0.763 175.376 174.600 0.022 0.000 0.995 318 S CA 0.252 58.447 58.200 -0.009 0.000 0.934 318 S CB -0.207 63.007 63.200 0.023 0.000 0.771 318 S HN 0.319 nan 8.310 nan 0.000 0.522 319 D N 1.924 122.326 120.400 0.004 0.000 2.374 319 D HA 0.093 4.660 4.640 -0.122 0.000 0.240 319 D C 0.735 177.066 176.300 0.051 0.000 1.229 319 D CA -0.077 53.974 54.000 0.086 0.000 0.895 319 D CB 0.537 41.463 40.800 0.210 0.000 1.046 319 D HN -0.100 nan 8.370 nan 0.000 0.498 320 K N 2.982 123.425 120.400 0.072 0.000 2.280 320 K HA -0.112 4.134 4.320 -0.122 0.000 0.202 320 K C 1.537 178.190 176.600 0.088 0.000 1.047 320 K CA 0.767 57.100 56.287 0.077 0.000 0.942 320 K CB 0.193 32.737 32.500 0.074 0.000 0.739 320 K HN 0.474 nan 8.250 nan 0.000 0.457 321 K N 0.503 120.964 120.400 0.101 0.000 2.062 321 K HA -0.076 4.171 4.320 -0.122 0.000 0.205 321 K C 2.105 178.777 176.600 0.120 0.000 1.051 321 K CA 0.611 56.963 56.287 0.109 0.000 0.941 321 K CB -0.206 32.366 32.500 0.120 0.000 0.719 321 K HN -0.042 nan 8.250 nan 0.000 0.440 322 L N 1.613 122.909 121.223 0.122 0.000 1.994 322 L HA -0.186 4.081 4.340 -0.122 0.000 0.208 322 L C 2.420 179.341 176.870 0.085 0.000 1.071 322 L CA 2.272 57.166 54.840 0.090 0.000 0.745 322 L CB -1.062 40.946 42.059 -0.085 0.000 0.892 322 L HN 0.336 nan 8.230 nan 0.000 0.431 323 T N -2.672 111.913 114.554 0.052 0.000 2.720 323 T HA -0.284 3.993 4.350 -0.122 0.000 0.268 323 T C 2.002 176.839 174.700 0.230 0.000 1.037 323 T CA 1.710 63.915 62.100 0.174 0.000 1.144 323 T CB -0.557 68.446 68.868 0.225 0.000 0.864 323 T HN 0.419 nan 8.240 nan 0.000 0.444 324 K N 1.321 121.811 120.400 0.149 0.000 2.002 324 K HA -0.187 4.059 4.320 -0.122 0.000 0.209 324 K C 2.488 179.143 176.600 0.091 0.000 1.048 324 K CA 1.873 58.224 56.287 0.108 0.000 0.930 324 K CB -0.355 32.196 32.500 0.084 0.000 0.714 324 K HN 0.384 nan 8.250 nan 0.000 0.438 325 N N -0.339 118.421 118.700 0.100 0.000 2.244 325 N HA -0.199 4.468 4.740 -0.122 0.000 0.183 325 N C 1.696 177.243 175.510 0.062 0.000 1.016 325 N CA 1.124 54.219 53.050 0.074 0.000 0.866 325 N CB -0.209 38.330 38.487 0.085 0.000 0.980 325 N HN 0.302 nan 8.380 nan 0.000 0.430 326 Y N 0.631 120.945 120.300 0.022 0.000 2.163 326 Y HA 0.006 4.484 4.550 -0.122 0.000 0.288 326 Y C 1.923 177.806 175.900 -0.029 0.000 1.136 326 Y CA 1.497 59.605 58.100 0.012 0.000 1.147 326 Y CB -0.209 38.267 38.460 0.026 0.000 0.987 326 Y HN 0.090 nan 8.280 nan 0.000 0.509 327 I N -0.145 120.495 120.570 0.117 0.000 2.226 327 I HA -0.336 3.761 4.170 -0.122 0.000 0.245 327 I C 2.636 178.513 176.117 -0.400 0.000 1.100 327 I CA 1.229 62.436 61.300 -0.154 0.000 1.374 327 I CB -0.725 37.184 38.000 -0.152 0.000 1.057 327 I HN 0.325 nan 8.210 nan 0.000 0.413 328 A N 0.324 123.033 122.820 -0.185 0.000 1.877 328 A HA -0.255 3.992 4.320 -0.122 0.000 0.216 328 A C 2.222 179.758 177.584 -0.080 0.000 1.186 328 A CA 2.003 53.983 52.037 -0.095 0.000 0.620 328 A CB -0.530 18.460 19.000 -0.016 0.000 0.822 328 A HN 0.373 nan 8.150 nan 0.000 0.443 329 E N 0.286 120.407 120.200 -0.131 0.000 2.106 329 E HA -0.166 4.111 4.350 -0.122 0.000 0.192 329 E C 1.874 178.355 176.600 -0.200 0.000 0.984 329 E CA 1.444 57.755 56.400 -0.148 0.000 0.806 329 E CB -0.341 29.256 29.700 -0.172 0.000 0.750 329 E HN 0.575 nan 8.360 nan 0.000 0.458 330 N N -0.518 117.985 118.700 -0.328 0.000 2.120 330 N HA -0.143 4.524 4.740 -0.122 0.000 0.188 330 N C 1.566 177.072 175.510 -0.006 0.000 1.024 330 N CA 1.628 54.514 53.050 -0.273 0.000 0.852 330 N CB -0.217 38.061 38.487 -0.348 0.000 1.003 330 N HN 0.418 nan 8.380 nan 0.000 0.424 331 H N -0.381 118.667 119.070 -0.037 0.000 2.353 331 H HA -0.089 4.395 4.556 -0.121 0.000 0.300 331 H C 1.995 177.315 175.328 -0.014 0.000 1.090 331 H CA 1.141 57.219 56.048 0.050 0.000 1.327 331 H CB 0.144 29.950 29.762 0.075 0.000 1.383 331 H HN 0.217 nan 8.280 nan 0.000 0.508 332 K N 1.373 121.820 120.400 0.078 0.000 2.002 332 K HA -0.151 4.096 4.320 -0.122 0.000 0.209 332 K C 2.201 178.747 176.600 -0.090 0.000 1.048 332 K CA 1.284 57.565 56.287 -0.011 0.000 0.930 332 K CB 0.054 32.542 32.500 -0.019 0.000 0.714 332 K HN 0.233 nan 8.250 nan 0.000 0.438 333 R N 0.419 120.860 120.500 -0.099 0.000 2.115 333 R HA -0.052 4.215 4.340 -0.122 0.000 0.230 333 R C 2.485 178.675 176.300 -0.183 0.000 1.111 333 R CA 1.064 57.089 56.100 -0.126 0.000 0.976 333 R CB -0.276 29.959 30.300 -0.108 0.000 0.870 333 R HN 0.236 nan 8.270 nan 0.000 0.445 334 L N 0.845 121.950 121.223 -0.196 0.000 2.027 334 L HA -0.166 4.101 4.340 -0.122 0.000 0.206 334 L C 2.669 179.029 176.870 -0.851 0.000 1.074 334 L CA 1.367 56.016 54.840 -0.319 0.000 0.745 334 L CB -0.381 41.600 42.059 -0.130 0.000 0.898 334 L HN 0.141 nan 8.230 nan 0.000 0.433 335 K N -0.334 119.542 120.400 -0.873 0.000 2.057 335 K HA -0.252 3.995 4.320 -0.122 0.000 0.207 335 K C 2.296 178.572 176.600 -0.540 0.000 1.049 335 K CA 1.326 57.074 56.287 -0.898 0.000 0.931 335 K CB -0.071 32.245 32.500 -0.308 0.000 0.714 335 K HN 0.170 nan 8.250 nan 0.000 0.440 336 Q N 0.911 120.493 119.800 -0.364 0.000 2.050 336 Q HA -0.190 4.076 4.340 -0.122 0.000 0.202 336 Q C 2.080 177.889 176.000 -0.318 0.000 0.980 336 Q CA 1.597 57.244 55.803 -0.259 0.000 0.840 336 Q CB -0.086 28.549 28.738 -0.171 0.000 0.898 336 Q HN 0.133 nan 8.270 nan 0.000 0.424 337 R N 0.647 120.912 120.500 -0.391 0.000 2.092 337 R HA -0.056 4.211 4.340 -0.122 0.000 0.231 337 R C 2.189 178.019 176.300 -0.784 0.000 1.119 337 R CA 1.655 57.499 56.100 -0.425 0.000 0.970 337 R CB -0.495 29.657 30.300 -0.248 0.000 0.864 337 R HN 0.356 nan 8.270 nan 0.000 0.440 338 Q N 0.503 119.593 119.800 -1.182 0.000 2.084 338 Q HA -0.166 4.101 4.340 -0.122 0.000 0.202 338 Q C 1.507 177.200 176.000 -0.511 0.000 0.978 338 Q CA 1.597 56.658 55.803 -1.237 0.000 0.844 338 Q CB 0.038 28.207 28.738 -0.948 0.000 0.898 338 Q HN 0.293 nan 8.270 nan 0.000 0.426 339 K N 0.521 120.699 120.400 -0.369 0.000 2.097 339 K HA -0.182 4.065 4.320 -0.122 0.000 0.206 339 K C 2.210 178.715 176.600 -0.159 0.000 1.049 339 K CA 1.394 57.567 56.287 -0.190 0.000 0.933 339 K CB -0.134 32.278 32.500 -0.146 0.000 0.717 339 K HN 0.110 nan 8.250 nan 0.000 0.442 340 K N 1.179 121.463 120.400 -0.194 0.000 2.097 340 K HA -0.167 4.080 4.320 -0.122 0.000 0.206 340 K C 2.131 178.670 176.600 -0.102 0.000 1.049 340 K CA 0.939 57.148 56.287 -0.130 0.000 0.933 340 K CB -0.071 32.352 32.500 -0.128 0.000 0.717 340 K HN -0.004 nan 8.250 nan 0.000 0.442 341 L N 0.677 121.819 121.223 -0.136 0.000 2.056 341 L HA -0.089 4.177 4.340 -0.122 0.000 0.207 341 L C 1.922 178.781 176.870 -0.018 0.000 1.078 341 L CA 1.347 56.158 54.840 -0.048 0.000 0.749 341 L CB -0.330 41.732 42.059 0.005 0.000 0.901 341 L HN 0.009 nan 8.230 nan 0.000 0.433 342 V N -0.084 119.809 119.914 -0.036 0.000 2.343 342 V HA -0.259 3.787 4.120 -0.122 0.000 0.247 342 V C 2.784 178.876 176.094 -0.003 0.000 1.051 342 V CA 1.798 64.101 62.300 0.005 0.000 1.036 342 V CB -0.968 30.860 31.823 0.009 0.000 0.654 342 V HN 0.749 nan 8.190 nan 0.000 0.451 343 S N 0.836 116.521 115.700 -0.024 0.000 2.368 343 S HA -0.089 4.308 4.470 -0.122 0.000 0.224 343 S C 2.139 176.729 174.600 -0.015 0.000 1.029 343 S CA 1.344 59.533 58.200 -0.020 0.000 0.988 343 S CB -0.998 62.184 63.200 -0.030 0.000 0.838 343 S HN 0.526 nan 8.310 nan 0.000 0.462 344 G N 1.949 110.737 108.800 -0.019 0.000 2.440 344 G HA2 -0.094 3.793 3.960 -0.122 0.000 0.218 344 G HA3 -0.094 3.793 3.960 -0.122 0.000 0.218 344 G C 1.362 176.258 174.900 -0.007 0.000 1.154 344 G CA 1.002 46.093 45.100 -0.014 0.000 0.767 344 G HN 0.416 nan 8.290 nan 0.000 0.552 345 L N 0.602 121.825 121.223 -0.001 0.000 2.056 345 L HA -0.021 4.246 4.340 -0.122 0.000 0.207 345 L C 3.013 179.884 176.870 0.002 0.000 1.078 345 L CA 1.377 56.218 54.840 0.002 0.000 0.749 345 L CB -1.105 40.964 42.059 0.016 0.000 0.901 345 L HN 0.345 nan 8.230 nan 0.000 0.433 346 Q N -0.683 119.119 119.800 0.003 0.000 2.181 346 Q HA -0.246 4.021 4.340 -0.122 0.000 0.205 346 Q C 2.030 178.027 176.000 -0.004 0.000 0.980 346 Q CA 1.391 57.194 55.803 -0.000 0.000 0.862 346 Q CB -0.160 28.578 28.738 0.000 0.000 0.905 346 Q HN 0.483 nan 8.270 nan 0.000 0.429 347 K N -0.040 120.358 120.400 -0.004 0.000 2.283 347 K HA -0.023 4.224 4.320 -0.122 0.000 0.202 347 K C 1.494 178.094 176.600 0.000 0.000 1.048 347 K CA 0.811 57.096 56.287 -0.003 0.000 0.948 347 K CB 0.187 32.685 32.500 -0.003 0.000 0.742 347 K HN -0.041 nan 8.250 nan 0.000 0.458 348 S N -0.340 115.360 115.700 0.001 0.000 2.577 348 S HA 0.127 4.523 4.470 -0.122 0.000 0.219 348 S C 0.751 175.356 174.600 0.008 0.000 0.962 348 S CA 0.372 58.574 58.200 0.003 0.000 0.921 348 S CB 0.961 64.160 63.200 -0.001 0.000 0.789 348 S HN 0.548 nan 8.310 nan 0.000 0.497 349 G N 1.985 110.786 108.800 0.001 0.000 2.198 349 G HA2 -0.247 3.640 3.960 -0.122 0.000 0.257 349 G HA3 -0.247 3.640 3.960 -0.122 0.000 0.257 349 G C -0.125 174.782 174.900 0.012 0.000 1.042 349 G CA -0.076 45.017 45.100 -0.011 0.000 0.791 349 G HN 0.527 nan 8.290 nan 0.000 0.502 350 I N 1.066 121.650 120.570 0.023 0.000 2.389 350 I HA 0.409 4.506 4.170 -0.122 0.000 0.288 350 I C 0.444 176.573 176.117 0.020 0.000 0.999 350 I CA -0.609 60.719 61.300 0.046 0.000 1.129 350 I CB 1.871 39.872 38.000 0.001 0.000 1.288 350 I HN 0.091 nan 8.210 nan 0.000 0.444 351 S N 4.005 119.715 115.700 0.017 0.000 2.687 351 S HA 0.572 4.969 4.470 -0.122 0.000 0.283 351 S C -0.577 174.074 174.600 0.086 0.000 1.170 351 S CA -0.536 57.689 58.200 0.041 0.000 1.008 351 S CB 1.608 64.828 63.200 0.034 0.000 1.026 351 S HN 0.604 nan 8.310 nan 0.000 0.541 352 C N 1.622 121.015 119.300 0.154 0.000 2.707 352 C HA 0.573 4.960 4.460 -0.122 0.000 0.313 352 C C -0.105 175.091 174.990 0.343 0.000 1.209 352 C CA -0.901 58.270 59.018 0.255 0.000 1.635 352 C CB 0.959 28.837 27.740 0.230 0.000 2.206 352 C HN 0.858 nan 8.230 nan 0.000 0.485 353 L N 3.121 124.644 121.223 0.499 0.000 2.462 353 L HA 0.233 4.500 4.340 -0.122 0.000 0.272 353 L C 0.418 177.472 176.870 0.305 0.000 1.166 353 L CA 0.547 55.664 54.840 0.462 0.000 0.880 353 L CB -0.067 42.309 42.059 0.528 0.000 1.142 353 L HN 0.718 nan 8.230 nan 0.000 0.473 354 N N 3.656 122.493 118.700 0.228 0.000 2.394 354 N HA 0.241 4.908 4.740 -0.122 0.000 0.277 354 N C -0.188 175.407 175.510 0.142 0.000 1.346 354 N CA 0.940 54.088 53.050 0.162 0.000 0.910 354 N CB 0.280 38.840 38.487 0.121 0.000 1.201 354 N HN 0.855 nan 8.380 nan 0.000 0.488 355 G N 2.021 110.908 108.800 0.145 0.000 2.600 355 G HA2 0.352 4.239 3.960 -0.122 0.000 0.303 355 G HA3 0.352 4.239 3.960 -0.122 0.000 0.303 355 G C 0.000 174.909 174.900 0.014 0.000 1.253 355 G CA -0.695 44.463 45.100 0.097 0.000 0.974 355 G HN 0.721 nan 8.290 nan 0.000 0.483 356 N N -1.475 117.120 118.700 -0.175 0.000 2.110 356 N HA 0.419 5.086 4.740 -0.122 0.000 0.230 356 N C -0.147 174.644 175.510 -1.198 0.000 1.353 356 N CA 0.391 53.118 53.050 -0.537 0.000 0.807 356 N CB 0.969 39.271 38.487 -0.309 0.000 1.244 356 N HN 0.859 nan 8.380 nan 0.000 0.504 357 A N -0.701 121.648 122.820 -0.785 0.000 2.557 357 A HA 0.886 5.133 4.320 -0.122 0.000 0.292 357 A C 0.286 177.705 177.584 -0.275 0.000 1.139 357 A CA -0.132 51.527 52.037 -0.630 0.000 0.665 357 A CB 0.808 19.592 19.000 -0.361 0.000 1.285 357 A HN 1.025 nan 8.150 nan 0.000 0.433 358 G N -1.746 106.893 108.800 -0.267 0.000 2.660 358 G HA2 0.149 4.036 3.960 -0.122 0.000 0.215 358 G HA3 0.149 4.036 3.960 -0.122 0.000 0.215 358 G C -0.244 174.256 174.900 -0.666 0.000 1.345 358 G CA -0.104 44.535 45.100 -0.768 0.000 0.877 358 G HN 1.544 nan 8.290 nan 0.000 0.549 359 L N 0.252 120.596 121.223 -1.466 0.000 3.202 359 L HA 0.550 4.817 4.340 -0.122 0.000 0.278 359 L C -0.081 175.831 176.870 -1.596 0.000 1.268 359 L CA -0.178 53.978 54.840 -1.140 0.000 1.034 359 L CB -0.319 41.440 42.059 -0.500 0.000 1.407 359 L HN 0.618 nan 8.230 nan 0.000 0.581 360 F N -3.191 116.272 119.950 -0.812 0.000 2.773 360 F HA 0.657 5.108 4.527 -0.126 0.000 0.314 360 F C -0.715 175.166 175.800 0.136 0.000 1.160 360 F CA -1.878 55.866 58.000 -0.426 0.000 0.920 360 F CB 0.432 39.307 39.000 -0.209 0.000 1.323 360 F HN -0.348 nan 8.300 nan 0.000 0.457 361 C N 0.809 120.441 119.300 0.554 0.000 2.614 361 C HA 0.458 4.845 4.460 -0.122 0.000 0.320 361 C C -0.988 174.315 174.990 0.522 0.000 1.200 361 C CA -0.543 58.789 59.018 0.524 0.000 1.700 361 C CB 2.021 30.023 27.740 0.436 0.000 2.275 361 C HN 0.927 nan 8.230 nan 0.000 0.492 362 W N 3.229 124.679 121.300 0.251 0.000 2.288 362 W HA 0.577 5.170 4.660 -0.113 0.000 0.325 362 W C -1.294 175.461 176.519 0.393 0.000 1.019 362 W CA -0.397 57.080 57.345 0.220 0.000 1.403 362 W CB 1.008 30.499 29.460 0.052 0.000 1.226 362 W HN 0.466 nan 8.180 nan 0.000 0.391 363 V N 5.624 125.630 119.914 0.154 0.000 2.465 363 V HA 0.004 4.051 4.120 -0.122 0.000 0.279 363 V C 0.233 176.258 176.094 -0.114 0.000 1.045 363 V CA -0.226 62.126 62.300 0.088 0.000 0.938 363 V CB 1.365 33.219 31.823 0.051 0.000 0.986 363 V HN 0.369 nan 8.190 nan 0.000 0.467 364 D N 5.098 125.341 120.400 -0.262 0.000 2.393 364 D HA 0.330 4.896 4.640 -0.122 0.000 0.232 364 D C 0.168 176.222 176.300 -0.409 0.000 1.192 364 D CA -0.067 53.461 54.000 -0.788 0.000 0.882 364 D CB 0.963 41.336 40.800 -0.712 0.000 1.038 364 D HN 0.506 nan 8.370 nan 0.000 0.499 365 M N 3.273 122.636 119.600 -0.394 0.000 2.692 365 M HA 0.197 4.604 4.480 -0.122 0.000 0.372 365 M C 1.511 177.638 176.300 -0.289 0.000 1.192 365 M CA -0.338 54.778 55.300 -0.307 0.000 0.928 365 M CB 0.770 33.207 32.600 -0.271 0.000 1.366 365 M HN 0.161 nan 8.290 nan 0.000 0.517 366 R N 0.424 120.742 120.500 -0.302 0.000 2.091 366 R HA -0.146 4.121 4.340 -0.122 0.000 0.238 366 R C 2.055 178.288 176.300 -0.112 0.000 1.136 366 R CA 1.611 57.592 56.100 -0.198 0.000 0.959 366 R CB -0.522 29.654 30.300 -0.207 0.000 0.856 366 R HN 0.589 nan 8.270 nan 0.000 0.437 367 H N 0.199 119.180 119.070 -0.149 0.000 2.567 367 H HA -0.001 4.538 4.556 -0.028 0.000 0.276 367 H C 1.224 176.495 175.328 -0.095 0.000 1.016 367 H CA 0.718 56.706 56.048 -0.102 0.000 1.186 367 H CB -0.048 29.649 29.762 -0.108 0.000 1.351 367 H HN 0.251 nan 8.280 nan 0.000 0.605 368 L N 0.785 121.714 121.223 -0.491 0.000 2.693 368 L HA 0.272 4.538 4.340 -0.122 0.000 0.235 368 L C 0.428 177.313 176.870 0.025 0.000 1.127 368 L CA -0.122 54.466 54.840 -0.420 0.000 0.914 368 L CB 0.425 42.034 42.059 -0.749 0.000 1.193 368 L HN 0.065 nan 8.230 nan 0.000 0.502 369 L N 0.133 121.362 121.223 0.009 0.000 2.371 369 L HA 0.213 4.479 4.340 -0.122 0.000 0.272 369 L C 1.657 178.578 176.870 0.085 0.000 1.124 369 L CA -0.033 54.848 54.840 0.069 0.000 0.816 369 L CB 1.176 43.251 42.059 0.026 0.000 1.129 369 L HN 0.130 nan 8.230 nan 0.000 0.448 370 R N 1.501 122.053 120.500 0.086 0.000 2.091 370 R HA -0.110 4.157 4.340 -0.122 0.000 0.238 370 R C 0.332 176.656 176.300 0.040 0.000 1.136 370 R CA 1.517 57.653 56.100 0.061 0.000 0.959 370 R CB 0.242 30.574 30.300 0.053 0.000 0.856 370 R HN 0.853 nan 8.270 nan 0.000 0.437 371 S N -1.551 114.166 115.700 0.028 0.000 2.625 371 S HA 0.134 4.531 4.470 -0.122 0.000 0.271 371 S C -1.028 173.560 174.600 -0.019 0.000 1.161 371 S CA -1.070 57.134 58.200 0.007 0.000 0.820 371 S CB 1.169 64.373 63.200 0.006 0.000 1.137 371 S HN 0.182 nan 8.310 nan 0.000 0.470 372 N N 1.896 120.573 118.700 -0.038 0.000 3.103 372 N HA 0.313 4.979 4.740 -0.122 0.000 0.305 372 N C -0.377 175.048 175.510 -0.141 0.000 1.232 372 N CA 0.369 53.369 53.050 -0.084 0.000 1.190 372 N CB -0.635 37.813 38.487 -0.066 0.000 1.461 372 N HN 0.832 nan 8.380 nan 0.000 0.538 373 T N -2.875 111.588 114.554 -0.151 0.000 2.883 373 T HA 0.352 4.628 4.350 -0.122 0.000 0.301 373 T C 0.664 175.250 174.700 -0.190 0.000 1.158 373 T CA -0.694 61.298 62.100 -0.181 0.000 1.007 373 T CB 0.276 69.121 68.868 -0.038 0.000 1.186 373 T HN -0.042 nan 8.240 nan 0.000 0.499 374 F N 0.585 120.554 119.950 0.032 0.000 2.407 374 F HA 0.165 4.620 4.527 -0.121 0.000 0.299 374 F C 2.277 178.101 175.800 0.040 0.000 1.097 374 F CA 0.559 58.574 58.000 0.026 0.000 1.422 374 F CB -0.581 38.432 39.000 0.021 0.000 1.067 374 F HN 0.570 nan 8.300 nan 0.000 0.539 375 E N 0.342 120.654 120.200 0.187 0.000 2.106 375 E HA -0.129 4.148 4.350 -0.122 0.000 0.192 375 E C 2.368 179.044 176.600 0.127 0.000 0.984 375 E CA 1.173 57.655 56.400 0.137 0.000 0.806 375 E CB -0.660 29.098 29.700 0.097 0.000 0.750 375 E HN 0.276 nan 8.360 nan 0.000 0.458 376 A N 0.748 123.628 122.820 0.100 0.000 1.898 376 A HA -0.211 4.036 4.320 -0.122 0.000 0.216 376 A C 2.170 179.846 177.584 0.153 0.000 1.181 376 A CA 1.611 53.709 52.037 0.101 0.000 0.620 376 A CB -0.478 18.556 19.000 0.058 0.000 0.819 376 A HN 0.306 nan 8.150 nan 0.000 0.442 377 E N -0.706 119.585 120.200 0.152 0.000 2.058 377 E HA -0.223 4.054 4.350 -0.122 0.000 0.194 377 E C 1.894 178.680 176.600 0.310 0.000 0.997 377 E CA 1.639 58.162 56.400 0.205 0.000 0.801 377 E CB -0.179 29.597 29.700 0.127 0.000 0.746 377 E HN 0.442 nan 8.360 nan 0.000 0.450 378 M N 0.714 120.479 119.600 0.275 0.000 2.296 378 M HA -0.106 4.301 4.480 -0.122 0.000 0.265 378 M C 2.072 178.587 176.300 0.357 0.000 1.064 378 M CA 1.259 56.776 55.300 0.361 0.000 1.109 378 M CB -0.905 31.842 32.600 0.244 0.000 1.396 378 M HN 0.243 nan 8.290 nan 0.000 0.430 379 E N 0.652 121.003 120.200 0.252 0.000 2.028 379 E HA -0.174 4.103 4.350 -0.122 0.000 0.191 379 E C 2.171 178.902 176.600 0.217 0.000 0.988 379 E CA 0.900 57.417 56.400 0.195 0.000 0.799 379 E CB -0.054 29.734 29.700 0.147 0.000 0.755 379 E HN 0.410 nan 8.360 nan 0.000 0.447 380 L N 0.243 121.622 121.223 0.260 0.000 2.042 380 L HA -0.205 4.062 4.340 -0.122 0.000 0.210 380 L C 2.366 179.386 176.870 0.251 0.000 1.076 380 L CA 1.715 56.708 54.840 0.255 0.000 0.749 380 L CB -0.432 41.792 42.059 0.274 0.000 0.893 380 L HN 0.426 nan 8.230 nan 0.000 0.432 381 W N 1.347 122.775 121.300 0.213 0.000 2.318 381 W HA -0.271 4.313 4.660 -0.127 0.000 0.313 381 W C 2.489 179.046 176.519 0.063 0.000 1.221 381 W CA 1.900 59.365 57.345 0.200 0.000 1.266 381 W CB -0.295 29.352 29.460 0.312 0.000 1.150 381 W HN -0.032 nan 8.180 nan 0.000 0.496 382 K N -0.202 120.174 120.400 -0.041 0.000 2.147 382 K HA -0.170 4.077 4.320 -0.122 0.000 0.205 382 K C 2.085 178.653 176.600 -0.053 0.000 1.049 382 K CA 1.283 57.466 56.287 -0.174 0.000 0.936 382 K CB -0.221 32.334 32.500 0.092 0.000 0.722 382 K HN -0.012 nan 8.250 nan 0.000 0.446 383 K N 0.990 121.369 120.400 -0.034 0.000 2.057 383 K HA -0.058 4.188 4.320 -0.122 0.000 0.206 383 K C 2.052 178.425 176.600 -0.379 0.000 1.050 383 K CA 1.143 57.371 56.287 -0.099 0.000 0.935 383 K CB -0.249 32.261 32.500 0.016 0.000 0.715 383 K HN 0.202 nan 8.250 nan 0.000 0.439 384 I N 0.860 121.155 120.570 -0.458 0.000 2.361 384 I HA -0.241 3.856 4.170 -0.122 0.000 0.251 384 I C 2.262 178.119 176.117 -0.432 0.000 1.133 384 I CA 0.785 61.739 61.300 -0.576 0.000 1.413 384 I CB -0.288 37.460 38.000 -0.420 0.000 1.073 384 I HN -0.151 nan 8.210 nan 0.000 0.424 385 V N 0.112 119.742 119.914 -0.473 0.000 2.283 385 V HA -0.271 3.776 4.120 -0.122 0.000 0.243 385 V C 2.190 178.035 176.094 -0.416 0.000 1.039 385 V CA 1.939 63.906 62.300 -0.556 0.000 1.016 385 V CB -0.721 30.536 31.823 -0.942 0.000 0.650 385 V HN 0.267 nan 8.190 nan 0.000 0.449 386 Y N 0.164 120.377 120.300 -0.145 0.000 2.286 386 Y HA -0.038 4.439 4.550 -0.123 0.000 0.293 386 Y C 2.512 178.408 175.900 -0.007 0.000 1.124 386 Y CA 1.192 59.284 58.100 -0.013 0.000 1.178 386 Y CB -0.259 38.167 38.460 -0.057 0.000 1.010 386 Y HN 0.242 nan 8.280 nan 0.000 0.536 387 E N -0.449 119.737 120.200 -0.023 0.000 2.042 387 E HA -0.042 4.235 4.350 -0.122 0.000 0.189 387 E C 2.147 178.603 176.600 -0.240 0.000 0.974 387 E CA 1.075 57.401 56.400 -0.124 0.000 0.806 387 E CB -0.262 29.344 29.700 -0.156 0.000 0.769 387 E HN 0.151 nan 8.360 nan 0.000 0.451 388 V N -0.016 119.684 119.914 -0.357 0.000 3.235 388 V HA -0.031 4.016 4.120 -0.122 0.000 0.259 388 V C 0.015 176.035 176.094 -0.123 0.000 1.133 388 V CA 0.663 62.783 62.300 -0.299 0.000 1.128 388 V CB -0.993 30.559 31.823 -0.451 0.000 0.757 388 V HN 0.492 nan 8.190 nan 0.000 0.469 389 H N -0.850 118.092 119.070 -0.213 0.000 2.756 389 H HA -0.167 4.315 4.556 -0.123 0.000 0.315 389 H C -0.574 174.649 175.328 -0.175 0.000 1.210 389 H CA -0.339 55.609 56.048 -0.165 0.000 1.150 389 H CB -0.770 28.944 29.762 -0.080 0.000 1.463 389 H HN 0.232 nan 8.280 nan 0.000 0.427 390 L N 1.288 122.437 121.223 -0.123 0.000 2.385 390 L HA 0.333 4.600 4.340 -0.122 0.000 0.273 390 L C 0.064 176.831 176.870 -0.172 0.000 0.990 390 L CA -0.371 54.378 54.840 -0.150 0.000 0.821 390 L CB 1.785 43.745 42.059 -0.166 0.000 1.279 390 L HN 0.238 nan 8.230 nan 0.000 0.412 391 N N 4.011 122.609 118.700 -0.169 0.000 2.444 391 N HA 0.710 5.377 4.740 -0.122 0.000 0.262 391 N C -0.993 174.477 175.510 -0.066 0.000 0.974 391 N CA -0.436 52.520 53.050 -0.156 0.000 0.933 391 N CB 0.746 39.031 38.487 -0.337 0.000 1.137 391 N HN 0.543 nan 8.380 nan 0.000 0.498 392 I N -1.062 119.590 120.570 0.138 0.000 3.239 392 I HA 0.662 4.759 4.170 -0.122 0.000 0.314 392 I C -0.815 175.477 176.117 0.291 0.000 1.126 392 I CA -1.056 60.348 61.300 0.173 0.000 0.973 392 I CB 2.050 40.138 38.000 0.147 0.000 1.252 392 I HN 0.165 nan 8.210 nan 0.000 0.463 393 S N 3.272 119.073 115.700 0.169 0.000 2.429 393 S HA 0.462 4.859 4.470 -0.122 0.000 0.302 393 S C -2.519 171.966 174.600 -0.192 0.000 1.115 393 S CA -1.132 57.052 58.200 -0.027 0.000 1.095 393 S CB 0.854 64.030 63.200 -0.040 0.000 0.987 393 S HN 0.477 nan 8.310 nan 0.000 0.474 394 P HA 0.130 nan 4.420 nan 0.000 0.271 394 P C 1.011 177.906 177.300 -0.675 0.000 1.216 394 P CA -0.126 62.446 63.100 -0.880 0.000 0.771 394 P CB 0.680 31.841 31.700 -0.897 0.000 0.864 395 G N 3.044 111.430 108.800 -0.690 0.000 2.475 395 G HA2 -0.294 3.592 3.960 -0.122 0.000 0.220 395 G HA3 -0.294 3.592 3.960 -0.122 0.000 0.220 395 G C 1.580 176.337 174.900 -0.237 0.000 1.125 395 G CA 1.069 46.015 45.100 -0.257 0.000 0.755 395 G HN 0.606 nan 8.290 nan 0.000 0.565 396 S N 1.213 116.724 115.700 -0.315 0.000 2.419 396 S HA -0.159 4.238 4.470 -0.122 0.000 0.233 396 S C 2.420 176.521 174.600 -0.831 0.000 1.016 396 S CA 1.695 59.619 58.200 -0.460 0.000 0.974 396 S CB -0.544 62.430 63.200 -0.375 0.000 0.786 396 S HN 0.636 nan 8.310 nan 0.000 0.492 397 S N 0.119 115.149 115.700 -1.117 0.000 2.447 397 S HA -0.008 4.389 4.470 -0.122 0.000 0.233 397 S C 1.500 175.448 174.600 -1.088 0.000 1.006 397 S CA 0.694 57.946 58.200 -1.581 0.000 0.957 397 S CB -1.057 61.305 63.200 -1.397 0.000 0.773 397 S HN 0.647 nan 8.310 nan 0.000 0.507 398 C N 1.546 120.387 119.300 -0.766 0.000 2.780 398 C HA 0.437 4.824 4.460 -0.122 0.000 0.287 398 C C 0.307 174.926 174.990 -0.618 0.000 1.288 398 C CA -0.527 58.117 59.018 -0.623 0.000 1.713 398 C CB -1.778 25.752 27.740 -0.350 0.000 1.955 398 C HN 0.710 nan 8.230 nan 0.000 0.613 399 H N -1.994 116.780 119.070 -0.494 0.000 2.903 399 H HA -0.209 4.274 4.556 -0.122 0.000 0.285 399 H C 0.597 175.819 175.328 -0.177 0.000 1.231 399 H CA 1.050 56.867 56.048 -0.384 0.000 1.135 399 H CB -1.894 27.563 29.762 -0.508 0.000 1.328 399 H HN 0.606 nan 8.280 nan 0.000 0.388 400 C N 2.618 121.900 119.300 -0.030 0.000 2.632 400 C HA 0.202 4.589 4.460 -0.122 0.000 0.415 400 C C 2.452 177.609 174.990 0.278 0.000 1.332 400 C CA 0.611 59.728 59.018 0.164 0.000 1.874 400 C CB 0.015 27.946 27.740 0.318 0.000 2.596 400 C HN 0.709 nan 8.230 nan 0.000 0.590 401 T N 1.625 116.342 114.554 0.272 0.000 2.995 401 T HA -0.041 4.236 4.350 -0.122 0.000 0.269 401 T C 0.375 175.306 174.700 0.385 0.000 1.091 401 T CA 0.975 63.233 62.100 0.264 0.000 1.128 401 T CB -0.225 68.643 68.868 0.001 0.000 0.891 401 T HN 0.913 nan 8.240 nan 0.000 0.492 402 E N 1.973 122.400 120.200 0.378 0.000 2.145 402 E HA 0.499 4.776 4.350 -0.122 0.000 0.270 402 E C -3.165 173.572 176.600 0.229 0.000 0.906 402 E CA -3.136 53.411 56.400 0.245 0.000 0.761 402 E CB 1.393 31.296 29.700 0.338 0.000 1.116 402 E HN 0.130 nan 8.360 nan 0.000 0.408 403 P HA 0.072 nan 4.420 nan 0.000 0.269 403 P C 0.746 178.003 177.300 -0.073 0.000 1.215 403 P CA 0.836 63.765 63.100 -0.286 0.000 0.780 403 P CB 0.690 32.009 31.700 -0.634 0.000 0.898 404 G N -0.679 108.063 108.800 -0.096 0.000 2.218 404 G HA2 -0.175 3.712 3.960 -0.122 0.000 0.216 404 G HA3 -0.175 3.712 3.960 -0.122 0.000 0.216 404 G C -0.572 174.166 174.900 -0.271 0.000 0.994 404 G CA -0.728 44.290 45.100 -0.137 0.000 0.637 404 G HN 0.365 nan 8.290 nan 0.000 0.505 405 W N 0.084 121.186 121.300 -0.330 0.000 2.381 405 W HA 0.785 5.385 4.660 -0.101 0.000 0.329 405 W C -0.041 175.901 176.519 -0.962 0.000 1.157 405 W CA -0.561 56.396 57.345 -0.647 0.000 1.240 405 W CB 0.623 29.491 29.460 -0.987 0.000 1.199 405 W HN 0.001 nan 8.180 nan 0.000 0.579 406 F N 1.030 120.591 119.950 -0.649 0.000 2.588 406 F HA 0.441 4.893 4.527 -0.125 0.000 0.310 406 F C 0.015 175.630 175.800 -0.309 0.000 1.082 406 F CA -1.581 56.167 58.000 -0.419 0.000 0.929 406 F CB 1.784 40.665 39.000 -0.198 0.000 1.254 406 F HN 0.097 nan 8.300 nan 0.000 0.455 407 R N 1.768 122.344 120.500 0.126 0.000 2.265 407 R HA 0.771 5.038 4.340 -0.122 0.000 0.319 407 R C -1.868 174.543 176.300 0.184 0.000 1.006 407 R CA -0.408 55.840 56.100 0.247 0.000 0.880 407 R CB 1.263 31.659 30.300 0.159 0.000 1.077 407 R HN 0.561 nan 8.270 nan 0.000 0.454 408 V N 5.105 125.149 119.914 0.217 0.000 2.443 408 V HA 0.262 4.309 4.120 -0.122 0.000 0.293 408 V C -0.098 176.113 176.094 0.194 0.000 1.021 408 V CA -0.908 61.496 62.300 0.173 0.000 0.848 408 V CB 1.449 33.364 31.823 0.153 0.000 0.998 408 V HN 0.888 nan 8.190 nan 0.000 0.424 409 C N 5.082 124.449 119.300 0.111 0.000 2.539 409 C HA 0.490 4.877 4.460 -0.122 0.000 0.392 409 C C 1.064 176.057 174.990 0.006 0.000 1.269 409 C CA -0.257 58.760 59.018 -0.003 0.000 2.250 409 C CB 0.037 27.790 27.740 0.020 0.000 2.584 409 C HN 0.964 nan 8.230 nan 0.000 0.589 410 F N -1.283 118.704 119.950 0.061 0.000 2.915 410 F HA 0.479 4.931 4.527 -0.124 0.000 0.347 410 F C 1.093 176.882 175.800 -0.019 0.000 1.104 410 F CA 0.006 58.011 58.000 0.007 0.000 1.126 410 F CB -0.875 38.118 39.000 -0.011 0.000 1.145 410 F HN 0.403 nan 8.300 nan 0.000 0.541 411 A N 1.188 124.014 122.820 0.011 0.000 2.308 411 A HA 0.178 4.425 4.320 -0.122 0.000 0.217 411 A C 1.559 179.163 177.584 0.032 0.000 1.216 411 A CA 0.582 52.661 52.037 0.071 0.000 0.864 411 A CB -0.692 18.292 19.000 -0.027 0.000 0.902 411 A HN 0.469 nan 8.150 nan 0.000 0.499 412 N N 0.046 118.767 118.700 0.035 0.000 2.282 412 N HA 0.131 4.798 4.740 -0.122 0.000 0.185 412 N C 0.016 175.566 175.510 0.068 0.000 1.099 412 N CA 0.130 53.213 53.050 0.054 0.000 0.878 412 N CB -0.127 38.391 38.487 0.051 0.000 0.993 412 N HN 0.352 nan 8.380 nan 0.000 0.481 413 L N -1.784 119.476 121.223 0.062 0.000 2.323 413 L HA 0.795 5.061 4.340 -0.122 0.000 0.265 413 L C -2.942 173.961 176.870 0.056 0.000 1.012 413 L CA -2.543 52.334 54.840 0.062 0.000 0.820 413 L CB -0.258 41.828 42.059 0.045 0.000 1.334 413 L HN -0.306 nan 8.230 nan 0.000 0.427 414 P HA 0.136 nan 4.420 nan 0.000 0.269 414 P C 0.525 177.842 177.300 0.028 0.000 1.209 414 P CA -0.214 62.911 63.100 0.042 0.000 0.776 414 P CB 0.685 32.412 31.700 0.044 0.000 0.876 415 E N 2.838 123.048 120.200 0.016 0.000 2.114 415 E HA -0.314 3.963 4.350 -0.122 0.000 0.199 415 E C 1.756 178.356 176.600 -0.000 0.000 1.008 415 E CA 1.474 57.874 56.400 0.001 0.000 0.810 415 E CB 0.033 29.726 29.700 -0.011 0.000 0.739 415 E HN 0.388 nan 8.360 nan 0.000 0.456 416 R N -0.559 119.947 120.500 0.009 0.000 2.096 416 R HA -0.063 4.204 4.340 -0.122 0.000 0.235 416 R C 2.126 178.430 176.300 0.005 0.000 1.127 416 R CA 1.758 57.864 56.100 0.010 0.000 0.968 416 R CB -0.710 29.604 30.300 0.023 0.000 0.861 416 R HN 0.017 nan 8.270 nan 0.000 0.440 417 T N 2.287 116.849 114.554 0.012 0.000 2.904 417 T HA -0.009 4.268 4.350 -0.122 0.000 0.267 417 T C 1.727 176.386 174.700 -0.069 0.000 1.059 417 T CA 0.834 62.917 62.100 -0.029 0.000 1.137 417 T CB -0.121 68.755 68.868 0.013 0.000 0.879 417 T HN 0.130 nan 8.240 nan 0.000 0.467 418 L N 1.930 123.135 121.223 -0.029 0.000 2.017 418 L HA -0.115 4.151 4.340 -0.122 0.000 0.208 418 L C 1.690 178.539 176.870 -0.035 0.000 1.073 418 L CA 2.066 56.891 54.840 -0.024 0.000 0.745 418 L CB -1.008 41.053 42.059 0.003 0.000 0.894 418 L HN 0.191 nan 8.230 nan 0.000 0.432 419 D N 0.044 120.426 120.400 -0.030 0.000 2.117 419 D HA -0.227 4.339 4.640 -0.122 0.000 0.197 419 D C 2.340 178.618 176.300 -0.037 0.000 0.987 419 D CA 1.062 55.045 54.000 -0.028 0.000 0.829 419 D CB -0.048 40.740 40.800 -0.019 0.000 0.961 419 D HN 0.371 nan 8.370 nan 0.000 0.460 420 L N 0.888 122.080 121.223 -0.051 0.000 2.012 420 L HA -0.227 4.040 4.340 -0.122 0.000 0.210 420 L C 2.429 179.245 176.870 -0.090 0.000 1.073 420 L CA 1.511 56.310 54.840 -0.068 0.000 0.748 420 L CB -0.247 41.748 42.059 -0.106 0.000 0.891 420 L HN -0.045 nan 8.230 nan 0.000 0.431 421 A N -0.420 122.332 122.820 -0.114 0.000 1.883 421 A HA -0.270 3.977 4.320 -0.122 0.000 0.217 421 A C 2.183 179.725 177.584 -0.070 0.000 1.186 421 A CA 1.991 53.962 52.037 -0.110 0.000 0.624 421 A CB -0.468 18.468 19.000 -0.108 0.000 0.822 421 A HN 0.449 nan 8.150 nan 0.000 0.444 422 M N 0.199 119.770 119.600 -0.048 0.000 2.117 422 M HA -0.207 4.200 4.480 -0.122 0.000 0.262 422 M C 2.427 178.717 176.300 -0.018 0.000 1.065 422 M CA 2.048 57.330 55.300 -0.029 0.000 1.114 422 M CB -1.449 31.138 32.600 -0.022 0.000 1.361 422 M HN 0.809 nan 8.290 nan 0.000 0.408 423 Q N -0.552 119.237 119.800 -0.018 0.000 2.230 423 Q HA -0.080 4.187 4.340 -0.122 0.000 0.202 423 Q C 1.887 177.891 176.000 0.006 0.000 0.963 423 Q CA 0.863 56.664 55.803 -0.003 0.000 0.866 423 Q CB -0.393 28.343 28.738 -0.004 0.000 0.931 423 Q HN 0.475 nan 8.270 nan 0.000 0.452 424 R N 0.254 120.747 120.500 -0.011 0.000 2.090 424 R HA -0.026 4.241 4.340 -0.122 0.000 0.228 424 R C 2.236 178.554 176.300 0.030 0.000 1.110 424 R CA 0.972 57.070 56.100 -0.004 0.000 0.973 424 R CB -0.313 29.959 30.300 -0.048 0.000 0.869 424 R HN 0.226 nan 8.270 nan 0.000 0.440 425 L N 1.805 123.033 121.223 0.008 0.000 2.093 425 L HA -0.104 4.163 4.340 -0.122 0.000 0.208 425 L C 2.250 179.190 176.870 0.116 0.000 1.085 425 L CA 1.771 56.638 54.840 0.044 0.000 0.755 425 L CB -0.341 41.707 42.059 -0.020 0.000 0.904 425 L HN -0.032 nan 8.230 nan 0.000 0.435 426 K N -0.664 119.775 120.400 0.065 0.000 2.057 426 K HA -0.123 4.124 4.320 -0.122 0.000 0.206 426 K C 1.993 178.646 176.600 0.088 0.000 1.050 426 K CA 1.179 57.502 56.287 0.060 0.000 0.935 426 K CB -0.193 32.325 32.500 0.031 0.000 0.715 426 K HN 0.424 nan 8.250 nan 0.000 0.439 427 A N 0.586 123.466 122.820 0.100 0.000 1.972 427 A HA -0.160 4.087 4.320 -0.122 0.000 0.219 427 A C 1.931 179.630 177.584 0.191 0.000 1.169 427 A CA 1.186 53.291 52.037 0.113 0.000 0.635 427 A CB -0.696 18.361 19.000 0.095 0.000 0.810 427 A HN 0.508 nan 8.150 nan 0.000 0.446 428 F N 1.118 121.108 119.950 0.065 0.000 2.084 428 F HA -0.145 4.305 4.527 -0.128 0.000 0.296 428 F C 2.362 178.293 175.800 0.218 0.000 1.111 428 F CA 2.033 60.104 58.000 0.118 0.000 1.224 428 F CB -0.449 38.556 39.000 0.007 0.000 0.991 428 F HN 0.121 nan 8.300 nan 0.000 0.471 429 V N -0.966 118.994 119.914 0.078 0.000 2.626 429 V HA -0.012 4.035 4.120 -0.122 0.000 0.252 429 V C 2.275 178.426 176.094 0.094 0.000 1.067 429 V CA 1.915 64.225 62.300 0.016 0.000 1.081 429 V CB -1.861 29.937 31.823 -0.041 0.000 0.686 429 V HN 0.371 nan 8.190 nan 0.000 0.468 430 G N -0.201 108.639 108.800 0.068 0.000 2.511 430 G HA2 -0.132 3.755 3.960 -0.122 0.000 0.217 430 G HA3 -0.132 3.755 3.960 -0.122 0.000 0.217 430 G C 1.436 176.346 174.900 0.017 0.000 1.133 430 G CA 0.763 45.891 45.100 0.047 0.000 0.792 430 G HN 0.580 nan 8.290 nan 0.000 0.539 431 E N -0.366 119.849 120.200 0.026 0.000 2.170 431 E HA 0.062 4.338 4.350 -0.122 0.000 0.191 431 E C 1.319 177.762 176.600 -0.263 0.000 0.981 431 E CA 0.631 56.992 56.400 -0.065 0.000 0.830 431 E CB -0.119 29.612 29.700 0.051 0.000 0.775 431 E HN 0.493 nan 8.360 nan 0.000 0.470 432 Y N -1.790 118.330 120.300 -0.301 0.000 2.445 432 Y HA 0.307 4.782 4.550 -0.126 0.000 0.247 432 Y C -0.346 175.147 175.900 -0.679 0.000 1.129 432 Y CA -0.225 57.570 58.100 -0.508 0.000 1.251 432 Y CB 0.492 38.493 38.460 -0.764 0.000 1.176 432 Y HN -0.092 nan 8.280 nan 0.000 0.522 433 Y N 0.000 120.243 120.300 -0.095 0.000 2.660 433 Y HA 0.000 4.490 4.550 -0.100 0.000 0.201 433 Y CA 0.000 58.058 58.100 -0.070 0.000 1.940 433 Y CB 0.000 38.415 38.460 -0.075 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758