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 2r9b_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNIMLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP FLPFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.172 58.200 -0.048 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 2 S N 2.218 117.909 115.700 -0.014 0.000 2.671 2 S HA 0.320 4.790 4.470 0.000 0.000 0.220 2 S C 0.247 174.854 174.600 0.012 0.000 0.951 2 S CA -0.278 57.922 58.200 -0.001 0.000 0.932 2 S CB -0.267 62.933 63.200 0.000 0.000 0.777 2 S HN 0.375 nan 8.310 nan 0.000 0.508 3 N N 1.380 120.090 118.700 0.015 0.000 2.453 3 N HA 0.337 5.077 4.740 0.000 0.000 0.290 3 N C -1.792 173.736 175.510 0.030 0.000 1.250 3 N CA -0.548 52.521 53.050 0.032 0.000 0.815 3 N CB 1.115 39.637 38.487 0.057 0.000 1.381 3 N HN 0.087 nan 8.380 nan 0.000 0.510 4 D N 0.415 120.835 120.400 0.033 0.000 2.316 4 D HA 0.217 4.857 4.640 0.000 0.000 0.245 4 D C -0.926 175.407 176.300 0.055 0.000 1.171 4 D CA -0.001 54.017 54.000 0.030 0.000 0.856 4 D CB 0.183 40.986 40.800 0.006 0.000 1.090 4 D HN 0.208 nan 8.370 nan 0.000 0.476 5 N N 4.072 122.821 118.700 0.082 0.000 2.392 5 N HA 0.310 5.050 4.740 0.000 0.000 0.283 5 N C -0.778 174.857 175.510 0.208 0.000 1.003 5 N CA -0.538 52.609 53.050 0.161 0.000 0.892 5 N CB 1.691 40.261 38.487 0.138 0.000 1.193 5 N HN 0.308 nan 8.380 nan 0.000 0.487 6 I N 1.179 121.878 120.570 0.214 0.000 2.354 6 I HA 0.139 4.309 4.170 0.000 0.000 0.292 6 I C 0.705 176.941 176.117 0.199 0.000 0.989 6 I CA -0.655 60.745 61.300 0.168 0.000 1.188 6 I CB 1.402 39.451 38.000 0.081 0.000 1.342 6 I HN 0.431 nan 8.210 nan 0.000 0.457 7 E N 6.304 126.577 120.200 0.121 0.000 2.360 7 E HA 0.435 4.785 4.350 0.000 0.000 0.269 7 E C -1.375 175.176 176.600 -0.082 0.000 1.022 7 E CA -0.257 56.083 56.400 -0.101 0.000 0.887 7 E CB 0.673 30.333 29.700 -0.068 0.000 0.990 7 E HN 0.485 nan 8.360 nan 0.000 0.426 8 L N 4.331 125.434 121.223 -0.201 0.000 2.341 8 L HA 0.529 4.869 4.340 0.000 0.000 0.278 8 L C -0.933 175.829 176.870 -0.180 0.000 1.005 8 L CA -1.178 53.609 54.840 -0.089 0.000 0.818 8 L CB 1.761 43.760 42.059 -0.100 0.000 1.259 8 L HN 0.370 nan 8.230 nan 0.000 0.418 9 V N 1.184 120.995 119.914 -0.172 0.000 2.680 9 V HA 0.408 4.528 4.120 0.000 0.000 0.309 9 V C -0.831 174.995 176.094 -0.447 0.000 1.052 9 V CA -0.558 61.547 62.300 -0.324 0.000 0.908 9 V CB 2.361 33.927 31.823 -0.429 0.000 1.001 9 V HN 0.690 nan 8.190 nan 0.000 0.431 10 D N 2.891 123.047 120.400 -0.406 0.000 2.462 10 D HA 0.419 5.059 4.640 0.000 0.000 0.245 10 D C -0.200 175.940 176.300 -0.266 0.000 1.122 10 D CA -0.232 53.566 54.000 -0.336 0.000 0.864 10 D CB 1.074 41.752 40.800 -0.202 0.000 1.098 10 D HN 0.292 nan 8.370 nan 0.000 0.541 11 F N 1.281 121.121 119.950 -0.182 0.000 2.381 11 F HA 0.059 4.586 4.527 0.000 0.000 0.244 11 F C 1.720 177.244 175.800 -0.460 0.000 1.263 11 F CA -0.653 57.210 58.000 -0.229 0.000 1.004 11 F CB -0.354 38.582 39.000 -0.107 0.000 1.025 11 F HN 0.276 nan 8.300 nan 0.000 0.595 12 Q N 2.115 121.885 119.800 -0.050 0.000 2.540 12 Q HA -0.125 4.215 4.340 0.000 0.000 0.256 12 Q C -0.469 175.422 176.000 -0.181 0.000 1.084 12 Q CA 0.196 55.907 55.803 -0.154 0.000 0.956 12 Q CB -0.025 28.697 28.738 -0.027 0.000 1.303 12 Q HN 0.525 nan 8.270 nan 0.000 0.509 13 N N 0.623 119.244 118.700 -0.132 0.000 2.346 13 N HA 0.000 4.740 4.740 0.000 0.000 0.225 13 N C 0.542 176.031 175.510 -0.036 0.000 1.144 13 N CA -0.081 52.920 53.050 -0.083 0.000 0.837 13 N CB 0.061 38.526 38.487 -0.036 0.000 1.069 13 N HN 0.562 nan 8.380 nan 0.000 0.487 14 I N 0.277 120.828 120.570 -0.031 0.000 2.585 14 I HA 0.225 4.395 4.170 0.000 0.000 0.254 14 I C -0.098 175.999 176.117 -0.034 0.000 1.129 14 I CA 0.812 62.117 61.300 0.010 0.000 1.455 14 I CB 0.269 38.299 38.000 0.050 0.000 1.111 14 I HN 0.112 nan 8.210 nan 0.000 0.433 15 M N 0.072 119.588 119.600 -0.139 0.000 2.342 15 M HA 0.247 4.727 4.480 0.000 0.000 0.276 15 M C -1.593 174.307 176.300 -0.667 0.000 1.054 15 M CA -0.939 54.188 55.300 -0.290 0.000 0.930 15 M CB 0.658 33.138 32.600 -0.200 0.000 1.929 15 M HN 0.108 nan 8.290 nan 0.000 0.492 16 F N 3.180 122.796 119.950 -0.556 0.000 2.370 16 F HA 0.904 5.431 4.527 0.000 0.000 0.319 16 F C -1.337 174.105 175.800 -0.596 0.000 1.129 16 F CA -0.296 57.293 58.000 -0.684 0.000 1.109 16 F CB 0.507 39.271 39.000 -0.394 0.000 1.262 16 F HN 0.508 nan 8.300 nan 0.000 0.534 17 Y N -0.040 120.255 120.300 -0.008 0.000 2.698 17 Y HA 0.836 5.386 4.550 0.000 0.000 0.332 17 Y C 0.369 176.330 175.900 0.102 0.000 1.119 17 Y CA -1.861 56.212 58.100 -0.044 0.000 1.109 17 Y CB 1.459 39.903 38.460 -0.028 0.000 1.308 17 Y HN 0.955 nan 8.280 nan 0.000 0.499 18 G N -0.282 108.699 108.800 0.301 0.000 2.672 18 G HA2 0.552 4.512 3.960 0.000 0.000 0.292 18 G HA3 0.552 4.512 3.960 0.000 0.000 0.292 18 G C -1.877 173.174 174.900 0.252 0.000 1.375 18 G CA -0.759 44.483 45.100 0.237 0.000 0.890 18 G HN 0.355 nan 8.290 nan 0.000 0.476 19 D N -0.327 120.200 120.400 0.212 0.000 2.228 19 D HA 0.791 5.431 4.640 0.000 0.000 0.247 19 D C 0.110 176.563 176.300 0.255 0.000 0.995 19 D CA 0.169 54.313 54.000 0.241 0.000 0.903 19 D CB 2.090 42.983 40.800 0.156 0.000 1.205 19 D HN 0.737 nan 8.370 nan 0.000 0.459 20 A N 0.950 123.990 122.820 0.367 0.000 2.601 20 A HA 0.581 4.901 4.320 0.000 0.000 0.291 20 A C -1.594 176.218 177.584 0.380 0.000 1.075 20 A CA -0.823 51.367 52.037 0.254 0.000 0.671 20 A CB 1.607 20.625 19.000 0.030 0.000 1.277 20 A HN 0.428 nan 8.150 nan 0.000 0.417 21 E N 0.324 120.662 120.200 0.229 0.000 2.312 21 E HA 0.697 5.047 4.350 0.000 0.000 0.267 21 E C -1.376 175.337 176.600 0.188 0.000 0.894 21 E CA -0.895 55.671 56.400 0.277 0.000 0.773 21 E CB 1.796 31.582 29.700 0.143 0.000 1.241 21 E HN 0.506 nan 8.360 nan 0.000 0.432 22 V N 0.148 120.226 119.914 0.273 0.000 2.540 22 V HA 0.786 4.906 4.120 0.000 0.000 0.302 22 V C 0.211 176.415 176.094 0.183 0.000 1.035 22 V CA 0.238 62.537 62.300 -0.002 0.000 0.873 22 V CB 1.185 32.733 31.823 -0.459 0.000 0.992 22 V HN 1.030 nan 8.190 nan 0.000 0.428 23 G N 3.496 112.383 108.800 0.144 0.000 2.784 23 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 23 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 23 G C -0.099 174.910 174.900 0.181 0.000 1.156 23 G CA 0.023 45.288 45.100 0.276 0.000 0.757 23 G HN 0.876 nan 8.290 nan 0.000 0.642 24 D N 0.187 120.690 120.400 0.173 0.000 2.309 24 D HA -0.117 4.523 4.640 0.000 0.000 0.212 24 D C 2.051 178.409 176.300 0.096 0.000 0.968 24 D CA 1.629 55.701 54.000 0.120 0.000 0.882 24 D CB 0.187 41.057 40.800 0.117 0.000 0.918 24 D HN 0.506 nan 8.370 nan 0.000 0.503 25 N N -0.232 118.530 118.700 0.103 0.000 2.270 25 N HA -0.072 4.668 4.740 0.000 0.000 0.198 25 N C -0.249 175.295 175.510 0.057 0.000 1.117 25 N CA 0.183 53.275 53.050 0.069 0.000 0.845 25 N CB 0.371 38.892 38.487 0.057 0.000 0.980 25 N HN -0.025 nan 8.380 nan 0.000 0.486 26 Q N 0.045 119.892 119.800 0.078 0.000 2.493 26 Q HA -0.179 4.161 4.340 0.000 0.000 0.278 26 Q C -0.877 175.144 176.000 0.035 0.000 1.216 26 Q CA 0.582 56.422 55.803 0.061 0.000 0.875 26 Q CB -2.663 26.093 28.738 0.030 0.000 1.262 26 Q HN 0.681 nan 8.270 nan 0.000 0.468 27 Q N 1.656 121.507 119.800 0.086 0.000 2.263 27 Q HA 0.119 4.459 4.340 0.000 0.000 0.289 27 Q C -1.878 174.004 176.000 -0.197 0.000 1.061 27 Q CA -0.580 55.205 55.803 -0.029 0.000 0.927 27 Q CB 0.400 29.262 28.738 0.208 0.000 1.154 27 Q HN 0.149 nan 8.270 nan 0.000 0.378 28 P HA 0.304 nan 4.420 nan 0.000 0.294 28 P C -1.233 175.496 177.300 -0.951 0.000 1.294 28 P CA -0.204 62.598 63.100 -0.497 0.000 0.827 28 P CB 0.727 32.208 31.700 -0.366 0.000 0.992 29 F N -0.515 119.397 119.950 -0.065 0.000 2.613 29 F HA 0.417 4.944 4.527 -0.000 0.000 0.314 29 F C 0.610 176.236 175.800 -0.290 0.000 1.075 29 F CA -0.614 57.256 58.000 -0.217 0.000 0.945 29 F CB 1.760 40.407 39.000 -0.589 0.000 1.310 29 F HN 0.039 nan 8.300 nan 0.000 0.467 30 T N 2.495 116.948 114.554 -0.168 0.000 2.749 30 T HA 0.573 4.923 4.350 0.000 0.000 0.287 30 T C -0.999 173.483 174.700 -0.362 0.000 0.970 30 T CA -0.242 61.770 62.100 -0.146 0.000 0.980 30 T CB 0.032 68.840 68.868 -0.100 0.000 0.924 30 T HN 0.230 nan 8.240 nan 0.000 0.456 31 F N 2.006 121.947 119.950 -0.015 0.000 2.507 31 F HA 0.582 5.109 4.527 0.000 0.000 0.327 31 F C 0.416 176.136 175.800 -0.133 0.000 1.068 31 F CA -1.242 56.696 58.000 -0.104 0.000 0.965 31 F CB 1.257 40.195 39.000 -0.104 0.000 1.192 31 F HN 0.323 nan 8.300 nan 0.000 0.476 32 I N 3.721 124.256 120.570 -0.058 0.000 2.325 32 I HA 0.194 4.364 4.170 0.000 0.000 0.291 32 I C -0.687 175.362 176.117 -0.114 0.000 1.019 32 I CA -0.424 60.765 61.300 -0.185 0.000 1.302 32 I CB 0.899 38.618 38.000 -0.469 0.000 1.401 32 I HN 0.321 nan 8.210 nan 0.000 0.485 33 L N 6.229 127.396 121.223 -0.093 0.000 2.302 33 L HA 0.252 4.592 4.340 0.000 0.000 0.285 33 L C -0.304 176.555 176.870 -0.018 0.000 1.090 33 L CA -0.238 54.605 54.840 0.005 0.000 0.866 33 L CB -0.052 42.139 42.059 0.221 0.000 1.244 33 L HN 0.521 nan 8.230 nan 0.000 0.435 34 D N 1.381 121.756 120.400 -0.042 0.000 2.373 34 D HA 0.122 4.762 4.640 0.000 0.000 0.227 34 D C 1.245 177.594 176.300 0.082 0.000 1.091 34 D CA -0.419 53.574 54.000 -0.011 0.000 0.840 34 D CB 1.535 42.330 40.800 -0.009 0.000 1.060 34 D HN 0.497 nan 8.370 nan 0.000 0.502 35 T N 0.033 114.648 114.554 0.102 0.000 3.113 35 T HA 0.113 4.463 4.350 0.000 0.000 0.256 35 T C 1.610 176.560 174.700 0.416 0.000 1.131 35 T CA 0.308 62.543 62.100 0.225 0.000 1.074 35 T CB 0.141 69.005 68.868 -0.007 0.000 0.944 35 T HN 0.325 nan 8.240 nan 0.000 0.516 36 G N 1.064 110.050 108.800 0.310 0.000 3.042 36 G HA2 0.369 4.329 3.960 0.000 0.000 0.212 36 G HA3 0.369 4.329 3.960 0.000 0.000 0.212 36 G C 0.449 175.583 174.900 0.392 0.000 1.166 36 G CA 0.155 45.488 45.100 0.389 0.000 0.767 36 G HN 0.723 nan 8.290 nan 0.000 0.546 37 S N -1.948 113.941 115.700 0.315 0.000 2.704 37 S HA 0.729 5.199 4.470 0.000 0.000 0.296 37 S C -0.244 174.491 174.600 0.224 0.000 1.138 37 S CA -0.203 58.164 58.200 0.278 0.000 0.875 37 S CB 2.117 65.545 63.200 0.379 0.000 1.151 37 S HN 0.624 nan 8.310 nan 0.000 0.500 38 A N 0.819 123.749 122.820 0.184 0.000 2.674 38 A HA 0.618 4.938 4.320 0.000 0.000 0.286 38 A C -0.370 177.326 177.584 0.186 0.000 0.980 38 A CA -0.541 51.599 52.037 0.171 0.000 1.028 38 A CB -0.886 18.198 19.000 0.140 0.000 1.199 38 A HN 0.751 nan 8.150 nan 0.000 0.499 39 N N -0.889 117.940 118.700 0.216 0.000 2.416 39 N HA 0.641 5.381 4.740 0.000 0.000 0.276 39 N C -1.509 174.153 175.510 0.253 0.000 1.261 39 N CA -0.558 52.647 53.050 0.259 0.000 0.790 39 N CB 2.333 40.973 38.487 0.255 0.000 1.554 39 N HN 0.182 nan 8.380 nan 0.000 0.481 40 L N 2.322 123.709 121.223 0.273 0.000 2.342 40 L HA 0.662 5.002 4.340 0.000 0.000 0.276 40 L C -1.524 175.523 176.870 0.294 0.000 0.997 40 L CA -0.577 54.357 54.840 0.156 0.000 0.838 40 L CB 0.247 42.332 42.059 0.043 0.000 1.224 40 L HN 0.616 nan 8.230 nan 0.000 0.416 41 W N 5.522 126.921 121.300 0.165 0.000 2.882 41 W HA 0.854 5.514 4.660 0.000 0.000 0.345 41 W C -1.536 175.053 176.519 0.117 0.000 1.125 41 W CA -1.025 56.395 57.345 0.125 0.000 1.167 41 W CB 1.070 30.548 29.460 0.030 0.000 1.431 41 W HN 0.553 nan 8.180 nan 0.000 0.543 42 V N -1.370 118.766 119.914 0.369 0.000 3.007 42 V HA 0.629 4.749 4.120 0.000 0.000 0.311 42 V C -2.660 173.626 176.094 0.320 0.000 1.120 42 V CA -2.896 59.455 62.300 0.085 0.000 0.980 42 V CB 1.985 33.465 31.823 -0.572 0.000 1.033 42 V HN 0.397 nan 8.190 nan 0.000 0.429 43 P HA 0.228 nan 4.420 nan 0.000 0.276 43 P C -0.150 177.312 177.300 0.269 0.000 1.235 43 P CA 0.433 63.727 63.100 0.323 0.000 0.772 43 P CB 1.547 33.477 31.700 0.384 0.000 0.871 44 S N 1.596 117.409 115.700 0.189 0.000 2.652 44 S HA 0.203 4.673 4.470 0.000 0.000 0.270 44 S C 1.439 176.141 174.600 0.170 0.000 1.243 44 S CA -0.763 57.556 58.200 0.199 0.000 0.999 44 S CB 0.389 63.658 63.200 0.115 0.000 0.973 44 S HN 0.323 nan 8.310 nan 0.000 0.544 45 V N 1.435 121.437 119.914 0.146 0.000 3.573 45 V HA 0.306 4.426 4.120 0.000 0.000 0.270 45 V C 1.328 177.479 176.094 0.095 0.000 1.221 45 V CA 0.584 62.945 62.300 0.101 0.000 1.163 45 V CB -0.658 31.200 31.823 0.057 0.000 0.847 45 V HN 0.586 nan 8.190 nan 0.000 0.468 46 K N 0.113 120.588 120.400 0.126 0.000 2.367 46 K HA 0.264 4.584 4.320 0.000 0.000 0.194 46 K C 0.731 177.398 176.600 0.112 0.000 1.027 46 K CA 0.252 56.620 56.287 0.135 0.000 1.075 46 K CB 0.037 32.678 32.500 0.234 0.000 0.845 46 K HN 0.594 nan 8.250 nan 0.000 0.529 47 c N 3.195 121.855 118.600 0.100 0.000 2.633 47 c HA 0.064 4.634 4.570 0.000 0.000 0.415 47 c C 2.018 176.148 174.090 0.067 0.000 1.393 47 c CA 0.408 56.783 56.329 0.078 0.000 1.700 47 c CB -0.493 42.072 42.510 0.091 0.000 2.541 47 c HN 0.629 nan 8.230 nan 0.000 0.603 48 T N 1.612 116.197 114.554 0.052 0.000 3.037 48 T HA 0.127 4.477 4.350 0.000 0.000 0.251 48 T C 0.672 175.395 174.700 0.037 0.000 1.079 48 T CA 0.647 62.772 62.100 0.042 0.000 1.067 48 T CB -0.424 68.465 68.868 0.034 0.000 0.948 48 T HN 0.847 nan 8.240 nan 0.000 0.496 49 T N -0.313 114.265 114.554 0.041 0.000 2.849 49 T HA 0.710 5.060 4.350 0.000 0.000 0.284 49 T C 1.637 176.370 174.700 0.055 0.000 1.004 49 T CA -0.294 61.831 62.100 0.043 0.000 1.021 49 T CB 1.336 70.229 68.868 0.041 0.000 1.013 49 T HN 0.152 nan 8.240 nan 0.000 0.527 50 A N 1.141 123.989 122.820 0.046 0.000 2.015 50 A HA 0.206 4.526 4.320 0.000 0.000 0.219 50 A C 2.440 180.046 177.584 0.037 0.000 1.163 50 A CA 1.362 53.419 52.037 0.032 0.000 0.646 50 A CB -1.539 17.471 19.000 0.016 0.000 0.806 50 A HN 1.074 nan 8.150 nan 0.000 0.448 51 G N -0.886 107.972 108.800 0.096 0.000 2.462 51 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 51 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 51 G C 1.421 176.367 174.900 0.077 0.000 1.121 51 G CA 1.346 46.524 45.100 0.129 0.000 0.758 51 G HN 0.527 nan 8.290 nan 0.000 0.559 52 c N 0.245 118.942 118.600 0.161 0.000 2.468 52 c HA 0.220 4.790 4.570 0.000 0.000 0.277 52 c C 2.757 176.865 174.090 0.030 0.000 1.400 52 c CA -0.178 56.232 56.329 0.134 0.000 1.770 52 c CB -0.968 41.635 42.510 0.155 0.000 1.905 52 c HN 0.445 nan 8.230 nan 0.000 0.519 53 L N 1.173 122.397 121.223 0.003 0.000 2.189 53 L HA -0.155 4.185 4.340 0.000 0.000 0.214 53 L C 2.405 179.244 176.870 -0.051 0.000 1.097 53 L CA 2.116 56.946 54.840 -0.017 0.000 0.764 53 L CB -0.683 41.363 42.059 -0.021 0.000 0.900 53 L HN 0.581 nan 8.230 nan 0.000 0.436 54 T N -5.049 109.442 114.554 -0.106 0.000 3.132 54 T HA 0.186 4.536 4.350 0.000 0.000 0.274 54 T C 0.531 175.101 174.700 -0.217 0.000 1.011 54 T CA -0.596 61.414 62.100 -0.150 0.000 0.899 54 T CB 0.348 69.109 68.868 -0.178 0.000 1.089 54 T HN -0.108 nan 8.240 nan 0.000 0.543 55 K N 1.260 121.555 120.400 -0.176 0.000 2.168 55 K HA 0.385 4.705 4.320 0.000 0.000 0.239 55 K C -0.647 175.906 176.600 -0.080 0.000 0.999 55 K CA -0.703 55.461 56.287 -0.206 0.000 0.900 55 K CB 0.786 33.221 32.500 -0.108 0.000 1.111 55 K HN 0.449 nan 8.250 nan 0.000 0.452 56 H N 0.919 119.983 119.070 -0.010 0.000 2.878 56 H HA 0.191 4.747 4.556 0.000 0.000 0.290 56 H C -0.242 175.203 175.328 0.194 0.000 1.065 56 H CA -0.326 55.709 56.048 -0.022 0.000 1.477 56 H CB 0.241 29.875 29.762 -0.213 0.000 1.484 56 H HN 0.070 nan 8.280 nan 0.000 0.504 57 L N 3.872 125.274 121.223 0.297 0.000 2.307 57 L HA 0.196 4.536 4.340 0.000 0.000 0.282 57 L C -0.288 176.864 176.870 0.469 0.000 1.051 57 L CA -0.935 54.127 54.840 0.369 0.000 0.804 57 L CB 0.650 42.834 42.059 0.209 0.000 1.197 57 L HN 0.568 nan 8.230 nan 0.000 0.431 58 Y N 2.579 123.146 120.300 0.445 0.000 2.335 58 Y HA 0.196 4.746 4.550 0.000 0.000 0.331 58 Y C -0.324 175.700 175.900 0.206 0.000 1.094 58 Y CA -0.425 57.918 58.100 0.405 0.000 1.253 58 Y CB 0.855 39.470 38.460 0.258 0.000 1.203 58 Y HN 0.470 nan 8.280 nan 0.000 0.508 59 D N 4.033 124.147 120.400 -0.477 0.000 2.446 59 D HA 0.100 4.740 4.640 0.000 0.000 0.251 59 D C 0.638 176.475 176.300 -0.773 0.000 1.137 59 D CA 0.069 53.789 54.000 -0.466 0.000 0.890 59 D CB 1.123 41.807 40.800 -0.192 0.000 1.071 59 D HN 0.736 nan 8.370 nan 0.000 0.528 60 S N 1.433 116.551 115.700 -0.970 0.000 2.440 60 S HA -0.215 4.255 4.470 0.000 0.000 0.238 60 S C 1.754 176.106 174.600 -0.413 0.000 1.010 60 S CA 1.250 58.933 58.200 -0.862 0.000 0.972 60 S CB -0.285 62.126 63.200 -1.316 0.000 0.774 60 S HN 0.369 nan 8.310 nan 0.000 0.501 61 S N 0.787 116.324 115.700 -0.272 0.000 2.603 61 S HA 0.165 4.636 4.470 0.000 0.000 0.229 61 S C 1.254 175.825 174.600 -0.048 0.000 0.972 61 S CA -0.083 58.060 58.200 -0.095 0.000 0.935 61 S CB -0.176 62.984 63.200 -0.066 0.000 0.769 61 S HN 0.422 nan 8.310 nan 0.000 0.536 62 K N 1.026 121.380 120.400 -0.077 0.000 2.374 62 K HA 0.277 4.598 4.320 0.000 0.000 0.202 62 K C 0.070 176.687 176.600 0.029 0.000 1.040 62 K CA 0.062 56.335 56.287 -0.024 0.000 1.085 62 K CB 0.963 33.437 32.500 -0.044 0.000 0.873 62 K HN 0.344 nan 8.250 nan 0.000 0.539 63 S N 0.865 116.605 115.700 0.067 0.000 2.530 63 S HA 0.301 4.771 4.470 0.000 0.000 0.322 63 S C 0.943 175.652 174.600 0.182 0.000 1.085 63 S CA -0.637 57.651 58.200 0.148 0.000 1.096 63 S CB 1.141 64.486 63.200 0.242 0.000 0.988 63 S HN 0.114 nan 8.310 nan 0.000 0.466 64 R N 1.876 122.461 120.500 0.141 0.000 2.103 64 R HA -0.105 4.235 4.340 0.000 0.000 0.242 64 R C 2.080 178.475 176.300 0.157 0.000 1.142 64 R CA 2.124 58.302 56.100 0.130 0.000 0.960 64 R CB -0.953 29.403 30.300 0.094 0.000 0.858 64 R HN 0.855 nan 8.270 nan 0.000 0.439 65 T N -2.138 112.522 114.554 0.176 0.000 3.072 65 T HA -0.126 4.224 4.350 0.000 0.000 0.266 65 T C 0.705 175.543 174.700 0.232 0.000 1.127 65 T CA -0.057 62.147 62.100 0.174 0.000 1.107 65 T CB -0.420 68.544 68.868 0.160 0.000 0.910 65 T HN 0.202 nan 8.240 nan 0.000 0.513 66 Y N 2.857 123.274 120.300 0.196 0.000 2.890 66 Y HA 0.173 4.723 4.550 0.000 0.000 0.341 66 Y C 0.267 176.279 175.900 0.186 0.000 1.269 66 Y CA -0.720 57.532 58.100 0.254 0.000 1.517 66 Y CB 0.181 38.804 38.460 0.272 0.000 1.314 66 Y HN 0.376 nan 8.280 nan 0.000 0.622 67 E N 6.273 126.079 120.200 -0.657 0.000 2.317 67 E HA 0.169 4.519 4.350 0.000 0.000 0.270 67 E C -1.362 174.799 176.600 -0.732 0.000 0.899 67 E CA -0.891 55.137 56.400 -0.619 0.000 0.814 67 E CB 0.785 30.370 29.700 -0.191 0.000 1.296 67 E HN 0.702 nan 8.360 nan 0.000 0.404 68 K N 3.944 123.886 120.400 -0.763 0.000 2.489 68 K HA -0.060 4.260 4.320 0.000 0.000 0.278 68 K C -0.369 176.184 176.600 -0.079 0.000 1.000 68 K CA 0.626 56.760 56.287 -0.255 0.000 1.012 68 K CB 0.801 33.258 32.500 -0.072 0.000 0.903 68 K HN 0.640 nan 8.250 nan 0.000 0.485 69 D N 2.168 122.595 120.400 0.045 0.000 3.203 69 D HA 0.098 4.738 4.640 0.000 0.000 0.249 69 D C 1.018 177.360 176.300 0.070 0.000 1.522 69 D CA 1.343 55.371 54.000 0.047 0.000 1.248 69 D CB 0.254 41.107 40.800 0.088 0.000 1.126 69 D HN 0.803 nan 8.370 nan 0.000 0.326 70 G N 0.458 109.352 108.800 0.157 0.000 2.268 70 G HA2 -0.257 3.703 3.960 0.000 0.000 0.240 70 G HA3 -0.257 3.703 3.960 0.000 0.000 0.240 70 G C 0.572 175.540 174.900 0.112 0.000 1.010 70 G CA 0.951 46.077 45.100 0.042 0.000 0.618 70 G HN 0.710 nan 8.290 nan 0.000 0.516 71 T N 0.412 115.066 114.554 0.167 0.000 2.902 71 T HA 0.466 4.816 4.350 0.000 0.000 0.301 71 T C 0.409 175.256 174.700 0.244 0.000 1.012 71 T CA 0.385 62.588 62.100 0.171 0.000 1.151 71 T CB 1.304 70.261 68.868 0.149 0.000 0.946 71 T HN 0.539 nan 8.240 nan 0.000 0.542 72 K N 1.573 122.061 120.400 0.147 0.000 2.326 72 K HA 0.511 4.831 4.320 0.000 0.000 0.275 72 K C -0.293 176.343 176.600 0.060 0.000 1.018 72 K CA -0.674 55.672 56.287 0.098 0.000 0.962 72 K CB 1.175 33.707 32.500 0.053 0.000 0.953 72 K HN 0.511 nan 8.250 nan 0.000 0.475 73 V N 1.530 121.403 119.914 -0.069 0.000 3.049 73 V HA 0.389 4.509 4.120 0.000 0.000 0.309 73 V C -1.669 174.307 176.094 -0.197 0.000 1.148 73 V CA -0.569 61.648 62.300 -0.139 0.000 0.990 73 V CB 2.186 33.754 31.823 -0.424 0.000 1.039 73 V HN 0.935 nan 8.190 nan 0.000 0.430 74 E N 4.548 124.641 120.200 -0.178 0.000 2.317 74 E HA 0.618 4.968 4.350 0.000 0.000 0.270 74 E C -1.572 174.875 176.600 -0.255 0.000 0.885 74 E CA -0.886 55.386 56.400 -0.213 0.000 0.760 74 E CB 1.954 31.561 29.700 -0.155 0.000 1.227 74 E HN 0.663 nan 8.360 nan 0.000 0.434 75 M N 3.020 122.415 119.600 -0.341 0.000 2.253 75 M HA 0.376 4.856 4.480 0.000 0.000 0.314 75 M C -1.441 174.548 176.300 -0.519 0.000 1.019 75 M CA -0.655 54.369 55.300 -0.461 0.000 0.932 75 M CB 1.043 33.326 32.600 -0.528 0.000 1.606 75 M HN 0.438 nan 8.290 nan 0.000 0.430 76 N N 2.988 121.379 118.700 -0.516 0.000 2.407 76 N HA 0.614 5.354 4.740 0.000 0.000 0.277 76 N C -1.550 173.690 175.510 -0.450 0.000 0.995 76 N CA -0.454 52.371 53.050 -0.376 0.000 0.903 76 N CB 1.453 39.819 38.487 -0.202 0.000 1.218 76 N HN 0.365 nan 8.380 nan 0.000 0.487 77 Y N -0.013 120.219 120.300 -0.113 0.000 2.602 77 Y HA 0.304 4.854 4.550 -0.000 0.000 0.330 77 Y C 1.364 177.238 175.900 -0.044 0.000 1.114 77 Y CA -1.153 56.908 58.100 -0.066 0.000 1.182 77 Y CB 0.722 39.115 38.460 -0.111 0.000 1.305 77 Y HN 0.142 nan 8.280 nan 0.000 0.502 78 V N -0.279 119.738 119.914 0.173 0.000 2.407 78 V HA -0.228 3.892 4.120 0.000 0.000 0.248 78 V C 1.395 177.543 176.094 0.091 0.000 1.055 78 V CA 2.490 64.836 62.300 0.076 0.000 1.049 78 V CB -0.547 31.310 31.823 0.057 0.000 0.662 78 V HN 0.803 nan 8.190 nan 0.000 0.455 79 S N -1.154 114.636 115.700 0.151 0.000 2.524 79 S HA 0.471 4.941 4.470 0.000 0.000 0.216 79 S C 0.626 175.383 174.600 0.261 0.000 0.987 79 S CA 0.668 58.986 58.200 0.196 0.000 0.909 79 S CB 0.624 63.982 63.200 0.265 0.000 0.781 79 S HN 0.780 nan 8.310 nan 0.000 0.521 80 G N -0.270 108.625 108.800 0.157 0.000 2.321 80 G HA2 0.437 4.397 3.960 0.000 0.000 0.296 80 G HA3 0.437 4.397 3.960 0.000 0.000 0.296 80 G C -1.559 173.318 174.900 -0.039 0.000 1.287 80 G CA -0.400 44.764 45.100 0.106 0.000 0.846 80 G HN -0.036 nan 8.290 nan 0.000 0.508 81 T N -0.930 113.570 114.554 -0.090 0.000 2.912 81 T HA 0.727 5.077 4.350 0.000 0.000 0.299 81 T C -0.767 173.794 174.700 -0.231 0.000 1.052 81 T CA 0.187 62.189 62.100 -0.163 0.000 0.996 81 T CB 1.290 70.086 68.868 -0.120 0.000 1.070 81 T HN 1.829 nan 8.240 nan 0.000 0.465 82 V N 1.509 121.211 119.914 -0.353 0.000 3.007 82 V HA 1.025 5.145 4.120 0.000 0.000 0.311 82 V C -0.528 175.298 176.094 -0.447 0.000 1.120 82 V CA -0.872 61.146 62.300 -0.471 0.000 0.980 82 V CB 1.699 32.988 31.823 -0.890 0.000 1.033 82 V HN 1.088 nan 8.190 nan 0.000 0.429 83 S N 0.815 116.285 115.700 -0.384 0.000 2.595 83 S HA 1.064 5.534 4.470 0.000 0.000 0.281 83 S C -0.114 174.313 174.600 -0.290 0.000 1.117 83 S CA -0.003 58.014 58.200 -0.305 0.000 0.873 83 S CB 1.760 64.847 63.200 -0.188 0.000 1.108 83 S HN 2.348 nan 8.310 nan 0.000 0.477 84 G N 0.358 109.006 108.800 -0.254 0.000 2.487 84 G HA2 0.562 4.522 3.960 0.000 0.000 0.184 84 G HA3 0.562 4.522 3.960 0.000 0.000 0.184 84 G C -1.751 173.066 174.900 -0.139 0.000 1.180 84 G CA -0.183 44.773 45.100 -0.240 0.000 0.997 84 G HN 1.501 nan 8.290 nan 0.000 0.501 85 F N -1.424 118.422 119.950 -0.174 0.000 2.631 85 F HA 0.850 5.377 4.527 0.000 0.000 0.308 85 F C -1.063 174.610 175.800 -0.212 0.000 1.097 85 F CA -2.005 55.904 58.000 -0.153 0.000 0.952 85 F CB 0.886 39.863 39.000 -0.038 0.000 1.307 85 F HN 0.377 nan 8.300 nan 0.000 0.450 86 F N 1.288 121.292 119.950 0.090 0.000 2.450 86 F HA 0.594 5.121 4.527 0.000 0.000 0.339 86 F C 0.708 176.488 175.800 -0.033 0.000 1.146 86 F CA 0.614 58.570 58.000 -0.074 0.000 1.267 86 F CB 1.173 40.138 39.000 -0.059 0.000 1.178 86 F HN 0.646 nan 8.300 nan 0.000 0.585 87 S N 0.682 116.302 115.700 -0.133 0.000 2.656 87 S HA 0.511 4.981 4.470 0.000 0.000 0.273 87 S C -1.403 173.045 174.600 -0.254 0.000 1.168 87 S CA -1.116 56.992 58.200 -0.154 0.000 0.817 87 S CB 2.374 65.457 63.200 -0.194 0.000 1.146 87 S HN 0.490 nan 8.310 nan 0.000 0.475 88 K N 1.056 121.503 120.400 0.077 0.000 2.443 88 K HA 0.642 4.962 4.320 0.000 0.000 0.252 88 K C -2.049 174.830 176.600 0.465 0.000 0.933 88 K CA -0.395 56.025 56.287 0.223 0.000 0.792 88 K CB 1.418 33.954 32.500 0.060 0.000 1.185 88 K HN 0.664 nan 8.250 nan 0.000 0.425 89 D N 2.489 123.210 120.400 0.535 0.000 2.725 89 D HA 0.127 4.767 4.640 0.000 0.000 0.292 89 D C -1.735 174.705 176.300 0.232 0.000 1.288 89 D CA -0.615 53.631 54.000 0.411 0.000 0.784 89 D CB 1.196 42.314 40.800 0.530 0.000 1.308 89 D HN 0.403 nan 8.370 nan 0.000 0.429 90 L N 1.759 123.082 121.223 0.166 0.000 2.385 90 L HA 0.364 4.704 4.340 0.000 0.000 0.281 90 L C -0.756 176.132 176.870 0.030 0.000 1.106 90 L CA 0.042 54.943 54.840 0.101 0.000 0.856 90 L CB 0.449 42.566 42.059 0.096 0.000 1.186 90 L HN 0.165 nan 8.230 nan 0.000 0.453 91 V N 4.733 124.644 119.914 -0.004 0.000 2.481 91 V HA 0.454 4.574 4.120 0.000 0.000 0.286 91 V C 0.233 176.277 176.094 -0.084 0.000 1.042 91 V CA -0.351 61.890 62.300 -0.099 0.000 0.928 91 V CB 1.776 33.489 31.823 -0.182 0.000 0.986 91 V HN 0.832 nan 8.190 nan 0.000 0.462 92 T N 4.492 119.005 114.554 -0.069 0.000 2.833 92 T HA 0.475 4.825 4.350 0.000 0.000 0.297 92 T C -0.565 174.097 174.700 -0.063 0.000 1.015 92 T CA -0.365 61.707 62.100 -0.046 0.000 0.963 92 T CB 1.172 70.043 68.868 0.004 0.000 0.955 92 T HN 0.597 nan 8.240 nan 0.000 0.449 93 V N 1.444 121.301 119.914 -0.095 0.000 2.378 93 V HA 0.948 5.068 4.120 0.000 0.000 0.288 93 V C 0.859 176.925 176.094 -0.048 0.000 1.016 93 V CA 0.067 62.309 62.300 -0.098 0.000 0.840 93 V CB 0.261 31.977 31.823 -0.179 0.000 0.994 93 V HN 1.105 nan 8.190 nan 0.000 0.431 94 G N 5.118 113.915 108.800 -0.006 0.000 2.561 94 G HA2 -0.341 3.619 3.960 0.000 0.000 0.289 94 G HA3 -0.341 3.619 3.960 0.000 0.000 0.289 94 G C 0.571 175.481 174.900 0.017 0.000 1.169 94 G CA 0.660 45.772 45.100 0.020 0.000 0.980 94 G HN 1.696 nan 8.290 nan 0.000 0.550 95 N N 1.144 119.852 118.700 0.014 0.000 2.273 95 N HA 0.321 5.061 4.740 0.000 0.000 0.231 95 N C 0.149 175.661 175.510 0.003 0.000 1.134 95 N CA 0.129 53.187 53.050 0.013 0.000 0.856 95 N CB 0.179 38.678 38.487 0.019 0.000 1.068 95 N HN 0.629 nan 8.380 nan 0.000 0.510 96 L N 0.025 121.241 121.223 -0.011 0.000 2.370 96 L HA 0.529 4.869 4.340 0.000 0.000 0.266 96 L C -0.353 176.500 176.870 -0.028 0.000 1.002 96 L CA -0.669 54.160 54.840 -0.019 0.000 0.818 96 L CB 2.162 44.203 42.059 -0.031 0.000 1.325 96 L HN -0.068 nan 8.230 nan 0.000 0.418 97 S N 2.301 117.990 115.700 -0.018 0.000 2.634 97 S HA 0.931 5.401 4.470 0.000 0.000 0.296 97 S C -1.063 173.531 174.600 -0.010 0.000 1.104 97 S CA -0.705 57.486 58.200 -0.015 0.000 0.920 97 S CB 2.613 65.818 63.200 0.008 0.000 1.111 97 S HN 0.567 nan 8.310 nan 0.000 0.493 98 L N -1.577 119.648 121.223 0.002 0.000 2.789 98 L HA 0.629 4.969 4.340 0.000 0.000 0.258 98 L C -3.527 173.395 176.870 0.086 0.000 0.966 98 L CA -1.956 52.905 54.840 0.035 0.000 0.916 98 L CB 1.450 43.524 42.059 0.025 0.000 1.475 98 L HN 0.317 nan 8.230 nan 0.000 0.418 99 P HA 0.362 nan 4.420 nan 0.000 0.276 99 P C -1.854 175.587 177.300 0.235 0.000 1.235 99 P CA 0.383 63.569 63.100 0.144 0.000 0.772 99 P CB 0.296 32.053 31.700 0.096 0.000 0.871 100 Y N 1.442 121.793 120.300 0.085 0.000 2.597 100 Y HA 0.412 4.962 4.550 0.000 0.000 0.340 100 Y C -0.431 175.595 175.900 0.209 0.000 1.097 100 Y CA -1.123 57.036 58.100 0.098 0.000 1.037 100 Y CB 2.202 40.693 38.460 0.052 0.000 1.305 100 Y HN 0.095 nan 8.280 nan 0.000 0.463 101 K N 5.238 125.510 120.400 -0.214 0.000 2.281 101 K HA 0.452 4.772 4.320 0.000 0.000 0.272 101 K C -1.520 175.202 176.600 0.203 0.000 1.048 101 K CA -0.321 55.947 56.287 -0.032 0.000 0.898 101 K CB 0.237 32.598 32.500 -0.233 0.000 1.128 101 K HN 0.517 nan 8.250 nan 0.000 0.460 102 F N 2.460 122.526 119.950 0.194 0.000 2.679 102 F HA 0.648 5.175 4.527 0.000 0.000 0.341 102 F C -0.821 175.060 175.800 0.134 0.000 1.095 102 F CA -1.436 56.680 58.000 0.193 0.000 1.004 102 F CB 0.815 39.868 39.000 0.089 0.000 1.388 102 F HN 0.114 nan 8.300 nan 0.000 0.505 103 I N 1.133 121.706 120.570 0.006 0.000 2.378 103 I HA 0.269 4.439 4.170 0.000 0.000 0.291 103 I C -0.882 175.140 176.117 -0.158 0.000 0.992 103 I CA -0.628 60.492 61.300 -0.300 0.000 1.154 103 I CB 1.760 39.572 38.000 -0.314 0.000 1.315 103 I HN 0.611 nan 8.210 nan 0.000 0.448 104 E N 5.654 125.556 120.200 -0.497 0.000 2.044 104 E HA 0.252 4.602 4.350 0.000 0.000 0.282 104 E C -0.839 175.465 176.600 -0.493 0.000 1.031 104 E CA -0.481 55.661 56.400 -0.430 0.000 0.824 104 E CB 1.798 31.040 29.700 -0.763 0.000 1.076 104 E HN 0.293 nan 8.360 nan 0.000 0.395 105 V N 5.777 125.578 119.914 -0.189 0.000 2.455 105 V HA 0.036 4.156 4.120 0.000 0.000 0.273 105 V C 1.171 177.180 176.094 -0.142 0.000 1.045 105 V CA 0.351 62.501 62.300 -0.250 0.000 0.976 105 V CB 0.380 31.993 31.823 -0.350 0.000 0.993 105 V HN 0.643 nan 8.190 nan 0.000 0.475 106 I N 0.290 120.779 120.570 -0.135 0.000 4.139 106 I HA 0.470 4.640 4.170 0.000 0.000 0.335 106 I C 0.262 176.359 176.117 -0.033 0.000 1.327 106 I CA 0.242 61.528 61.300 -0.025 0.000 1.112 106 I CB 0.787 38.823 38.000 0.060 0.000 1.058 106 I HN 0.442 nan 8.210 nan 0.000 0.396 107 D N 2.161 122.502 120.400 -0.099 0.000 2.505 107 D HA 0.233 4.873 4.640 0.000 0.000 0.250 107 D C 0.593 176.810 176.300 -0.138 0.000 1.164 107 D CA 0.020 53.968 54.000 -0.086 0.000 0.870 107 D CB 2.022 42.776 40.800 -0.077 0.000 1.160 107 D HN 0.238 nan 8.370 nan 0.000 0.549 108 T N 0.498 115.002 114.554 -0.083 0.000 3.010 108 T HA 0.047 4.397 4.350 0.000 0.000 0.257 108 T C 1.296 176.005 174.700 0.015 0.000 1.020 108 T CA -0.165 61.878 62.100 -0.095 0.000 0.938 108 T CB 0.094 68.904 68.868 -0.096 0.000 1.049 108 T HN 0.099 nan 8.240 nan 0.000 0.522 109 N N 2.518 121.228 118.700 0.016 0.000 2.182 109 N HA -0.068 4.672 4.740 0.000 0.000 0.192 109 N C 1.787 177.329 175.510 0.053 0.000 1.007 109 N CA 1.616 54.687 53.050 0.036 0.000 0.873 109 N CB -0.749 37.748 38.487 0.017 0.000 0.998 109 N HN 0.689 nan 8.380 nan 0.000 0.436 110 G N -2.093 106.732 108.800 0.041 0.000 3.181 110 G HA2 -0.033 3.927 3.960 0.000 0.000 0.219 110 G HA3 -0.033 3.927 3.960 0.000 0.000 0.219 110 G C 0.238 175.239 174.900 0.168 0.000 1.182 110 G CA -0.215 44.921 45.100 0.060 0.000 0.791 110 G HN 0.214 nan 8.290 nan 0.000 0.537 111 F N 1.075 121.017 119.950 -0.013 0.000 2.791 111 F HA 0.428 4.955 4.527 0.000 0.000 0.316 111 F C -0.120 175.736 175.800 0.094 0.000 1.134 111 F CA -1.372 56.647 58.000 0.032 0.000 1.222 111 F CB 0.384 39.359 39.000 -0.042 0.000 1.034 111 F HN -0.066 nan 8.300 nan 0.000 0.516 112 E N 1.304 121.597 120.200 0.155 0.000 2.232 112 E HA 0.355 4.705 4.350 0.000 0.000 0.265 112 E C -1.599 175.032 176.600 0.051 0.000 1.001 112 E CA -1.608 54.825 56.400 0.055 0.000 0.870 112 E CB 0.526 30.257 29.700 0.051 0.000 1.175 112 E HN 0.018 nan 8.360 nan 0.000 0.407 113 P HA 0.042 nan 4.420 nan 0.000 0.249 113 P C 0.676 177.940 177.300 -0.060 0.000 1.229 113 P CA 0.446 63.536 63.100 -0.016 0.000 0.788 113 P CB 0.308 32.000 31.700 -0.013 0.000 1.072 114 T N -0.275 114.232 114.554 -0.077 0.000 2.635 114 T HA -0.237 4.113 4.350 0.000 0.000 0.267 114 T C 1.577 176.119 174.700 -0.264 0.000 1.040 114 T CA 1.393 63.409 62.100 -0.140 0.000 1.156 114 T CB -1.043 67.742 68.868 -0.138 0.000 0.863 114 T HN 0.040 nan 8.240 nan 0.000 0.430 115 Y N 2.192 122.108 120.300 -0.640 0.000 2.053 115 Y HA -0.229 4.321 4.550 -0.000 0.000 0.277 115 Y C 2.787 178.427 175.900 -0.434 0.000 1.159 115 Y CA 1.649 59.333 58.100 -0.693 0.000 1.125 115 Y CB -1.128 37.000 38.460 -0.553 0.000 0.969 115 Y HN 0.168 nan 8.280 nan 0.000 0.492 116 T N 0.704 115.075 114.554 -0.305 0.000 2.759 116 T HA -0.209 4.141 4.350 0.000 0.000 0.269 116 T C 2.090 176.624 174.700 -0.277 0.000 1.042 116 T CA 1.470 63.378 62.100 -0.321 0.000 1.140 116 T CB -0.819 67.958 68.868 -0.152 0.000 0.864 116 T HN 0.483 nan 8.240 nan 0.000 0.455 117 A N 1.473 124.177 122.820 -0.193 0.000 1.858 117 A HA 0.039 4.359 4.320 0.000 0.000 0.216 117 A C 1.828 179.339 177.584 -0.122 0.000 1.190 117 A CA 0.895 52.858 52.037 -0.122 0.000 0.617 117 A CB -0.718 18.242 19.000 -0.067 0.000 0.827 117 A HN 0.444 nan 8.150 nan 0.000 0.443 118 S N -0.510 115.111 115.700 -0.131 0.000 2.598 118 S HA 0.305 4.775 4.470 0.000 0.000 0.256 118 S C 0.841 175.340 174.600 -0.169 0.000 1.350 118 S CA 0.567 58.760 58.200 -0.012 0.000 0.984 118 S CB 0.438 63.775 63.200 0.227 0.000 0.930 118 S HN 0.722 nan 8.310 nan 0.000 0.577 119 T N -0.330 114.234 114.554 0.015 0.000 3.483 119 T HA 0.513 4.863 4.350 0.000 0.000 0.258 119 T C -0.472 174.066 174.700 -0.270 0.000 1.013 119 T CA -0.707 61.318 62.100 -0.125 0.000 1.078 119 T CB -1.002 67.899 68.868 0.055 0.000 1.111 119 T HN 0.410 nan 8.240 nan 0.000 0.538 120 F N -1.033 118.596 119.950 -0.535 0.000 2.561 120 F HA 0.759 5.286 4.527 0.000 0.000 0.321 120 F C 0.201 175.774 175.800 -0.379 0.000 1.065 120 F CA -1.530 56.054 58.000 -0.694 0.000 0.934 120 F CB 1.137 39.550 39.000 -0.978 0.000 1.215 120 F HN -0.170 nan 8.300 nan 0.000 0.471 121 D N 0.970 121.219 120.400 -0.252 0.000 2.202 121 D HA 0.232 4.872 4.640 0.000 0.000 0.214 121 D C 0.857 177.132 176.300 -0.043 0.000 0.967 121 D CA 1.276 55.193 54.000 -0.138 0.000 0.871 121 D CB 0.152 40.926 40.800 -0.043 0.000 1.020 121 D HN 0.764 nan 8.370 nan 0.000 0.474 122 G N -0.325 108.291 108.800 -0.308 0.000 3.021 122 G HA2 0.657 4.617 3.960 0.000 0.000 0.290 122 G HA3 0.657 4.617 3.960 0.000 0.000 0.290 122 G C -1.248 173.327 174.900 -0.541 0.000 1.291 122 G CA -0.548 44.072 45.100 -0.800 0.000 0.834 122 G HN 0.013 nan 8.290 nan 0.000 0.564 123 I N -0.081 119.973 120.570 -0.859 0.000 2.730 123 I HA 0.500 4.670 4.170 0.000 0.000 0.298 123 I C -1.253 174.754 176.117 -0.182 0.000 1.089 123 I CA -0.734 60.335 61.300 -0.385 0.000 1.041 123 I CB 2.697 40.469 38.000 -0.381 0.000 1.235 123 I HN 0.270 nan 8.210 nan 0.000 0.423 124 L N 4.137 125.276 121.223 -0.140 0.000 2.388 124 L HA 0.603 4.943 4.340 0.000 0.000 0.267 124 L C 0.158 176.951 176.870 -0.128 0.000 0.995 124 L CA -0.318 54.369 54.840 -0.255 0.000 0.864 124 L CB 1.178 42.916 42.059 -0.534 0.000 1.216 124 L HN 0.750 nan 8.230 nan 0.000 0.430 125 G N 4.161 112.949 108.800 -0.020 0.000 2.441 125 G HA2 0.363 4.323 3.960 0.000 0.000 0.243 125 G HA3 0.363 4.323 3.960 0.000 0.000 0.243 125 G C -0.070 174.830 174.900 -0.001 0.000 1.281 125 G CA -0.302 44.832 45.100 0.056 0.000 0.854 125 G HN 0.680 nan 8.290 nan 0.000 0.560 126 L N 2.728 123.980 121.223 0.048 0.000 3.291 126 L HA 0.321 4.661 4.340 0.000 0.000 0.307 126 L C 1.248 178.360 176.870 0.403 0.000 1.303 126 L CA -0.405 54.432 54.840 -0.006 0.000 0.949 126 L CB 0.420 42.250 42.059 -0.382 0.000 1.375 126 L HN 0.704 nan 8.230 nan 0.000 0.596 127 G N -1.058 107.976 108.800 0.390 0.000 2.736 127 G HA2 0.354 4.314 3.960 0.000 0.000 0.229 127 G HA3 0.354 4.314 3.960 0.000 0.000 0.229 127 G C -1.502 173.549 174.900 0.251 0.000 1.380 127 G CA -0.390 44.976 45.100 0.444 0.000 1.040 127 G HN 0.019 nan 8.290 nan 0.000 0.568 128 W N -0.489 120.819 121.300 0.014 0.000 2.436 128 W HA 0.559 5.219 4.660 -0.000 0.000 0.347 128 W C 1.560 178.096 176.519 0.029 0.000 1.136 128 W CA -0.674 56.698 57.345 0.045 0.000 1.286 128 W CB 1.744 31.121 29.460 -0.139 0.000 1.253 128 W HN 0.585 nan 8.180 nan 0.000 0.617 129 K N 0.539 121.112 120.400 0.288 0.000 2.034 129 K HA -0.279 4.041 4.320 0.000 0.000 0.214 129 K C 1.228 177.889 176.600 0.101 0.000 1.051 129 K CA 2.457 58.836 56.287 0.153 0.000 0.931 129 K CB -0.151 32.427 32.500 0.130 0.000 0.715 129 K HN 0.454 nan 8.250 nan 0.000 0.446 130 D N 0.621 121.081 120.400 0.100 0.000 2.172 130 D HA -0.207 4.433 4.640 0.000 0.000 0.196 130 D C 1.756 178.041 176.300 -0.025 0.000 0.999 130 D CA 1.010 55.022 54.000 0.020 0.000 0.856 130 D CB -0.244 40.550 40.800 -0.011 0.000 0.934 130 D HN 0.199 nan 8.370 nan 0.000 0.453 131 L N 0.684 121.883 121.223 -0.039 0.000 2.141 131 L HA -0.027 4.313 4.340 0.000 0.000 0.209 131 L C 1.113 177.966 176.870 -0.029 0.000 1.094 131 L CA 0.676 55.450 54.840 -0.109 0.000 0.763 131 L CB -0.626 41.329 42.059 -0.174 0.000 0.908 131 L HN 0.005 nan 8.230 nan 0.000 0.437 132 S N -0.665 115.053 115.700 0.031 0.000 2.598 132 S HA 0.235 4.705 4.470 0.000 0.000 0.256 132 S C 0.190 174.821 174.600 0.052 0.000 1.350 132 S CA -0.446 57.792 58.200 0.063 0.000 0.984 132 S CB 0.279 63.531 63.200 0.086 0.000 0.930 132 S HN 0.185 nan 8.310 nan 0.000 0.577 133 I N 0.574 121.208 120.570 0.107 0.000 2.436 133 I HA 0.545 4.715 4.170 0.000 0.000 0.289 133 I C 0.903 177.123 176.117 0.172 0.000 1.010 133 I CA -0.107 61.277 61.300 0.139 0.000 1.098 133 I CB 1.393 39.494 38.000 0.167 0.000 1.266 133 I HN 1.107 nan 8.210 nan 0.000 0.434 134 G N 3.693 112.490 108.800 -0.004 0.000 2.165 134 G HA2 -0.247 3.713 3.960 0.000 0.000 0.226 134 G HA3 -0.247 3.713 3.960 0.000 0.000 0.226 134 G C 0.292 175.055 174.900 -0.229 0.000 1.035 134 G CA 0.026 44.965 45.100 -0.268 0.000 0.744 134 G HN 0.698 nan 8.290 nan 0.000 0.501 135 S N -2.105 113.530 115.700 -0.108 0.000 3.254 135 S HA -0.123 4.347 4.470 0.000 0.000 0.327 135 S C 0.503 175.035 174.600 -0.114 0.000 0.892 135 S CA 0.867 59.017 58.200 -0.084 0.000 1.357 135 S CB -0.542 62.608 63.200 -0.083 0.000 1.022 135 S HN 1.526 nan 8.310 nan 0.000 0.524 136 V N 3.048 122.913 119.914 -0.081 0.000 2.409 136 V HA 0.291 4.411 4.120 0.000 0.000 0.291 136 V C 0.244 176.319 176.094 -0.031 0.000 1.020 136 V CA -1.066 61.161 62.300 -0.121 0.000 0.848 136 V CB 1.942 33.684 31.823 -0.135 0.000 0.990 136 V HN 0.504 nan 8.190 nan 0.000 0.430 137 D N 6.028 126.404 120.400 -0.040 0.000 2.399 137 D HA 0.260 4.901 4.640 0.000 0.000 0.241 137 D C -2.378 173.984 176.300 0.104 0.000 1.133 137 D CA -1.102 52.906 54.000 0.013 0.000 0.890 137 D CB 0.570 41.366 40.800 -0.007 0.000 1.201 137 D HN 0.304 nan 8.370 nan 0.000 0.432 138 P HA 0.070 nan 4.420 nan 0.000 0.269 138 P C 1.046 178.318 177.300 -0.046 0.000 1.209 138 P CA -0.113 62.979 63.100 -0.014 0.000 0.776 138 P CB 0.670 32.241 31.700 -0.215 0.000 0.876 139 I N 2.062 122.553 120.570 -0.131 0.000 2.091 139 I HA -0.284 3.886 4.170 0.000 0.000 0.239 139 I C 2.063 178.053 176.117 -0.212 0.000 1.061 139 I CA 1.743 62.862 61.300 -0.302 0.000 1.317 139 I CB -0.605 37.103 38.000 -0.486 0.000 1.031 139 I HN 0.174 nan 8.210 nan 0.000 0.401 140 V N 0.619 120.404 119.914 -0.215 0.000 2.380 140 V HA -0.257 3.863 4.120 0.000 0.000 0.251 140 V C 2.411 178.383 176.094 -0.205 0.000 1.063 140 V CA 1.625 63.837 62.300 -0.147 0.000 1.055 140 V CB -0.573 31.269 31.823 0.032 0.000 0.657 140 V HN 0.266 nan 8.190 nan 0.000 0.455 141 V N -0.499 119.189 119.914 -0.376 0.000 2.270 141 V HA -0.238 3.882 4.120 0.000 0.000 0.245 141 V C 2.439 178.439 176.094 -0.155 0.000 1.043 141 V CA 2.021 64.108 62.300 -0.355 0.000 1.014 141 V CB -0.609 30.931 31.823 -0.471 0.000 0.645 141 V HN 0.570 nan 8.190 nan 0.000 0.447 142 E N 0.026 120.167 120.200 -0.098 0.000 2.058 142 E HA -0.231 4.119 4.350 0.000 0.000 0.194 142 E C 2.264 178.845 176.600 -0.032 0.000 0.997 142 E CA 1.485 57.869 56.400 -0.026 0.000 0.801 142 E CB -0.274 29.461 29.700 0.058 0.000 0.746 142 E HN 0.493 nan 8.360 nan 0.000 0.450 143 L N 0.956 122.147 121.223 -0.054 0.000 2.129 143 L HA -0.237 4.103 4.340 0.000 0.000 0.212 143 L C 2.684 179.537 176.870 -0.028 0.000 1.087 143 L CA 1.062 55.876 54.840 -0.043 0.000 0.757 143 L CB -0.433 41.590 42.059 -0.061 0.000 0.896 143 L HN 0.048 nan 8.230 nan 0.000 0.434 144 K N 0.337 120.716 120.400 -0.036 0.000 2.021 144 K HA -0.106 4.214 4.320 0.000 0.000 0.205 144 K C 1.838 178.432 176.600 -0.010 0.000 1.047 144 K CA 1.236 57.513 56.287 -0.017 0.000 0.943 144 K CB -0.249 32.238 32.500 -0.021 0.000 0.725 144 K HN 0.276 nan 8.250 nan 0.000 0.439 145 N N 1.696 120.386 118.700 -0.017 0.000 2.061 145 N HA -0.181 4.559 4.740 0.000 0.000 0.193 145 N C 1.563 177.072 175.510 -0.000 0.000 1.030 145 N CA 1.254 54.301 53.050 -0.006 0.000 0.856 145 N CB -0.379 38.102 38.487 -0.009 0.000 1.023 145 N HN 0.365 nan 8.380 nan 0.000 0.424 146 Q N 0.808 120.607 119.800 -0.002 0.000 2.547 146 Q HA 0.030 4.370 4.340 0.000 0.000 0.217 146 Q C -0.168 175.834 176.000 0.004 0.000 0.978 146 Q CA -0.137 55.668 55.803 0.003 0.000 0.962 146 Q CB -0.279 28.462 28.738 0.004 0.000 0.990 146 Q HN 0.257 nan 8.270 nan 0.000 0.538 147 N N 0.491 119.193 118.700 0.004 0.000 2.725 147 N HA -0.209 4.531 4.740 0.000 0.000 0.249 147 N C -0.232 175.281 175.510 0.006 0.000 1.103 147 N CA 0.948 54.002 53.050 0.007 0.000 0.707 147 N CB -0.483 38.009 38.487 0.008 0.000 1.043 147 N HN 0.407 nan 8.380 nan 0.000 0.553 148 K N -0.188 120.213 120.400 0.002 0.000 2.354 148 K HA 0.217 4.537 4.320 0.000 0.000 0.194 148 K C 0.997 177.598 176.600 0.003 0.000 1.038 148 K CA 0.620 56.907 56.287 0.001 0.000 1.052 148 K CB 0.540 33.036 32.500 -0.006 0.000 0.861 148 K HN 0.532 nan 8.250 nan 0.000 0.535 149 I N -3.322 117.251 120.570 0.006 0.000 2.802 149 I HA 0.294 4.464 4.170 0.000 0.000 0.298 149 I C 0.680 176.811 176.117 0.024 0.000 1.176 149 I CA -0.909 60.400 61.300 0.016 0.000 1.025 149 I CB 2.184 40.194 38.000 0.017 0.000 1.243 149 I HN -0.277 nan 8.210 nan 0.000 0.424 150 E N 2.816 123.034 120.200 0.031 0.000 2.033 150 E HA -0.121 4.229 4.350 0.000 0.000 0.199 150 E C -0.066 176.560 176.600 0.044 0.000 1.011 150 E CA 1.654 58.076 56.400 0.036 0.000 0.815 150 E CB -0.114 29.611 29.700 0.041 0.000 0.755 150 E HN 0.686 nan 8.360 nan 0.000 0.451 151 N N -1.368 117.367 118.700 0.057 0.000 2.380 151 N HA 0.365 5.105 4.740 0.000 0.000 0.290 151 N C -0.999 174.561 175.510 0.082 0.000 1.236 151 N CA -0.260 52.832 53.050 0.070 0.000 0.780 151 N CB 1.903 40.440 38.487 0.084 0.000 1.438 151 N HN -0.065 nan 8.380 nan 0.000 0.491 152 A N 1.143 124.020 122.820 0.095 0.000 3.168 152 A HA 0.428 4.748 4.320 0.000 0.000 0.260 152 A C -0.371 177.368 177.584 0.258 0.000 1.598 152 A CA -0.093 52.015 52.037 0.119 0.000 1.285 152 A CB -1.253 17.780 19.000 0.055 0.000 1.149 152 A HN 0.470 nan 8.150 nan 0.000 0.630 153 L N -2.020 119.337 121.223 0.225 0.000 2.409 153 L HA 1.033 5.373 4.340 0.000 0.000 0.255 153 L C -0.838 176.160 176.870 0.213 0.000 1.027 153 L CA -1.396 53.560 54.840 0.193 0.000 0.834 153 L CB 1.106 43.218 42.059 0.088 0.000 1.426 153 L HN 0.340 nan 8.230 nan 0.000 0.411 154 F N -1.764 118.186 119.950 0.001 0.000 2.631 154 F HA 0.951 5.478 4.527 0.000 0.000 0.308 154 F C -0.541 175.186 175.800 -0.123 0.000 1.097 154 F CA -0.260 57.688 58.000 -0.087 0.000 0.952 154 F CB 1.647 40.543 39.000 -0.172 0.000 1.307 154 F HN 0.842 nan 8.300 nan 0.000 0.450 155 T N -0.609 113.936 114.554 -0.016 0.000 2.908 155 T HA 0.760 5.110 4.350 0.000 0.000 0.290 155 T C -1.560 173.050 174.700 -0.150 0.000 1.034 155 T CA -0.604 61.388 62.100 -0.179 0.000 1.010 155 T CB 1.903 70.684 68.868 -0.146 0.000 1.068 155 T HN 0.529 nan 8.240 nan 0.000 0.481 156 F N 1.775 121.667 119.950 -0.097 0.000 2.507 156 F HA 0.571 5.098 4.527 -0.000 0.000 0.325 156 F C -0.908 174.933 175.800 0.068 0.000 1.116 156 F CA -1.371 56.641 58.000 0.019 0.000 0.930 156 F CB 2.028 41.071 39.000 0.073 0.000 1.146 156 F HN 0.758 nan 8.300 nan 0.000 0.447 157 Y N 5.834 126.253 120.300 0.199 0.000 2.681 157 Y HA 0.526 5.076 4.550 0.000 0.000 0.347 157 Y C -1.153 174.780 175.900 0.054 0.000 1.029 157 Y CA -0.981 57.202 58.100 0.139 0.000 1.279 157 Y CB 0.363 38.700 38.460 -0.205 0.000 1.096 157 Y HN 0.411 nan 8.280 nan 0.000 0.580 158 L N 7.184 128.211 121.223 -0.326 0.000 2.483 158 L HA 0.247 4.587 4.340 0.000 0.000 0.276 158 L C -1.890 174.668 176.870 -0.519 0.000 1.213 158 L CA -1.709 52.818 54.840 -0.522 0.000 0.843 158 L CB 0.268 42.009 42.059 -0.529 0.000 1.107 158 L HN 0.434 nan 8.230 nan 0.000 0.487 159 P HA 0.196 nan 4.420 nan 0.000 0.276 159 P C -0.998 176.026 177.300 -0.460 0.000 1.252 159 P CA -0.344 62.504 63.100 -0.419 0.000 0.802 159 P CB 1.654 33.127 31.700 -0.379 0.000 1.035 160 V N 1.681 121.248 119.914 -0.578 0.000 2.531 160 V HA 0.179 4.299 4.120 0.000 0.000 0.301 160 V C 0.553 176.521 176.094 -0.210 0.000 1.034 160 V CA -0.787 61.281 62.300 -0.387 0.000 0.865 160 V CB 0.711 32.259 31.823 -0.460 0.000 0.995 160 V HN 0.688 nan 8.190 nan 0.000 0.424 161 H N 5.395 124.355 119.070 -0.184 0.000 3.195 161 H HA -0.090 4.466 4.556 0.000 0.000 0.302 161 H C 0.309 175.589 175.328 -0.080 0.000 0.950 161 H CA 0.763 56.750 56.048 -0.101 0.000 1.398 161 H CB 0.333 30.066 29.762 -0.048 0.000 1.377 161 H HN 0.856 nan 8.280 nan 0.000 0.572 162 D N 3.606 123.986 120.400 -0.032 0.000 2.751 162 D HA -0.207 4.433 4.640 0.000 0.000 0.233 162 D C 0.408 176.632 176.300 -0.126 0.000 1.149 162 D CA 1.251 55.145 54.000 -0.175 0.000 0.682 162 D CB -0.366 40.152 40.800 -0.471 0.000 1.068 162 D HN 0.709 nan 8.370 nan 0.000 0.429 163 K N -1.266 119.074 120.400 -0.099 0.000 2.737 163 K HA 0.067 4.387 4.320 0.000 0.000 0.222 163 K C 0.414 177.027 176.600 0.022 0.000 1.609 163 K CA 0.031 56.278 56.287 -0.066 0.000 0.976 163 K CB 0.730 33.159 32.500 -0.118 0.000 1.947 163 K HN 0.384 nan 8.250 nan 0.000 0.433 164 H N -0.115 118.969 119.070 0.024 0.000 2.930 164 H HA 0.371 4.927 4.556 0.000 0.000 0.371 164 H C -0.452 174.884 175.328 0.012 0.000 1.169 164 H CA -0.889 55.192 56.048 0.055 0.000 1.157 164 H CB 1.122 30.959 29.762 0.125 0.000 1.789 164 H HN 0.132 nan 8.280 nan 0.000 0.547 165 T N -0.233 114.430 114.554 0.181 0.000 2.732 165 T HA 0.617 4.968 4.350 0.000 0.000 0.287 165 T C 0.770 175.505 174.700 0.058 0.000 0.993 165 T CA -0.080 62.017 62.100 -0.005 0.000 0.966 165 T CB 0.924 69.720 68.868 -0.120 0.000 1.047 165 T HN 0.967 nan 8.240 nan 0.000 0.527 166 G N -0.968 107.701 108.800 -0.218 0.000 3.013 166 G HA2 0.691 4.651 3.960 0.000 0.000 0.278 166 G HA3 0.691 4.651 3.960 0.000 0.000 0.278 166 G C -1.779 172.830 174.900 -0.484 0.000 1.353 166 G CA -1.086 43.922 45.100 -0.153 0.000 1.043 166 G HN 0.590 nan 8.290 nan 0.000 0.523 167 F N -1.052 118.987 119.950 0.149 0.000 2.596 167 F HA 0.457 4.984 4.527 0.000 0.000 0.311 167 F C -0.651 175.150 175.800 0.002 0.000 1.116 167 F CA -0.722 57.321 58.000 0.072 0.000 0.957 167 F CB 2.481 41.504 39.000 0.039 0.000 1.250 167 F HN 0.381 nan 8.300 nan 0.000 0.444 168 L N 2.913 124.233 121.223 0.160 0.000 2.287 168 L HA 0.718 5.058 4.340 0.000 0.000 0.287 168 L C -0.551 176.317 176.870 -0.003 0.000 1.022 168 L CA 0.114 54.875 54.840 -0.132 0.000 0.814 168 L CB 1.143 43.064 42.059 -0.230 0.000 1.217 168 L HN 0.585 nan 8.230 nan 0.000 0.420 169 T N 6.812 121.361 114.554 -0.009 0.000 2.791 169 T HA 0.558 4.908 4.350 0.000 0.000 0.288 169 T C 0.027 174.775 174.700 0.080 0.000 0.999 169 T CA -0.126 62.028 62.100 0.089 0.000 0.952 169 T CB 0.512 69.500 68.868 0.200 0.000 0.938 169 T HN 0.439 nan 8.240 nan 0.000 0.444 170 I N 2.360 122.964 120.570 0.055 0.000 2.353 170 I HA 0.487 4.657 4.170 0.000 0.000 0.293 170 I C 1.292 177.455 176.117 0.075 0.000 0.992 170 I CA -0.000 61.337 61.300 0.062 0.000 1.268 170 I CB 1.285 39.278 38.000 -0.012 0.000 1.387 170 I HN 0.928 nan 8.210 nan 0.000 0.478 171 G N 4.162 113.023 108.800 0.102 0.000 2.176 171 G HA2 -0.134 3.826 3.960 0.000 0.000 0.253 171 G HA3 -0.134 3.826 3.960 0.000 0.000 0.253 171 G C 0.258 175.213 174.900 0.091 0.000 0.979 171 G CA -0.142 45.009 45.100 0.086 0.000 0.641 171 G HN 1.185 nan 8.290 nan 0.000 0.530 172 G N -0.938 107.931 108.800 0.114 0.000 2.702 172 G HA2 0.575 4.535 3.960 0.000 0.000 0.296 172 G HA3 0.575 4.535 3.960 0.000 0.000 0.296 172 G C -0.853 174.156 174.900 0.182 0.000 1.463 172 G CA -0.744 44.431 45.100 0.124 0.000 0.890 172 G HN 0.672 nan 8.290 nan 0.000 0.534 173 I N 1.425 122.114 120.570 0.198 0.000 2.301 173 I HA 0.229 4.399 4.170 0.000 0.000 0.292 173 I C 0.007 176.293 176.117 0.281 0.000 1.046 173 I CA -0.239 61.243 61.300 0.302 0.000 1.282 173 I CB 1.269 39.440 38.000 0.286 0.000 1.409 173 I HN 0.388 nan 8.210 nan 0.000 0.484 174 E N 5.916 126.310 120.200 0.324 0.000 2.115 174 E HA 0.144 4.494 4.350 0.000 0.000 0.282 174 E C 0.367 176.932 176.600 -0.059 0.000 0.987 174 E CA -0.302 56.126 56.400 0.047 0.000 0.797 174 E CB 1.207 30.820 29.700 -0.145 0.000 1.086 174 E HN 0.522 nan 8.360 nan 0.000 0.397 175 E N 2.910 123.020 120.200 -0.150 0.000 2.333 175 E HA -0.230 4.120 4.350 0.000 0.000 0.198 175 E C 1.656 177.857 176.600 -0.665 0.000 1.007 175 E CA 0.599 56.719 56.400 -0.466 0.000 0.845 175 E CB -0.034 29.430 29.700 -0.392 0.000 0.766 175 E HN 0.448 nan 8.360 nan 0.000 0.507 176 R N 0.318 120.433 120.500 -0.642 0.000 2.211 176 R HA -0.156 4.185 4.340 0.000 0.000 0.240 176 R C 1.439 177.260 176.300 -0.797 0.000 1.144 176 R CA 1.348 57.012 56.100 -0.726 0.000 0.992 176 R CB -0.516 29.270 30.300 -0.857 0.000 0.869 176 R HN 0.109 nan 8.270 nan 0.000 0.462 177 F N 0.213 119.825 119.950 -0.562 0.000 2.512 177 F HA 0.135 4.662 4.527 0.000 0.000 0.296 177 F C 0.849 176.387 175.800 -0.436 0.000 1.110 177 F CA -0.348 57.220 58.000 -0.721 0.000 1.446 177 F CB -0.201 38.166 39.000 -1.054 0.000 1.092 177 F HN 0.042 nan 8.300 nan 0.000 0.554 178 Y N -1.104 118.980 120.300 -0.359 0.000 2.876 178 Y HA 0.720 5.269 4.550 -0.000 0.000 0.317 178 Y C -0.779 175.068 175.900 -0.089 0.000 1.369 178 Y CA -2.440 55.569 58.100 -0.151 0.000 1.101 178 Y CB 0.470 38.882 38.460 -0.080 0.000 1.346 178 Y HN -0.024 nan 8.280 nan 0.000 0.505 179 E N 0.116 120.370 120.200 0.089 0.000 2.412 179 E HA 0.578 4.928 4.350 0.000 0.000 0.279 179 E C -0.326 176.373 176.600 0.166 0.000 0.984 179 E CA -0.977 55.423 56.400 0.000 0.000 0.788 179 E CB 2.090 31.784 29.700 -0.009 0.000 1.277 179 E HN 1.552 nan 8.360 nan 0.000 0.455 180 G N 1.422 110.286 108.800 0.107 0.000 2.782 180 G HA2 -0.136 3.824 3.960 0.000 0.000 0.228 180 G HA3 -0.136 3.824 3.960 0.000 0.000 0.228 180 G C -2.511 172.521 174.900 0.220 0.000 1.372 180 G CA -0.409 44.778 45.100 0.145 0.000 0.862 180 G HN 0.682 nan 8.290 nan 0.000 0.547 181 P HA 0.504 nan 4.420 nan 0.000 0.274 181 P C -0.670 176.747 177.300 0.197 0.000 1.231 181 P CA -0.483 62.732 63.100 0.191 0.000 0.790 181 P CB 1.466 33.248 31.700 0.136 0.000 0.951 182 L N 2.576 123.901 121.223 0.170 0.000 2.265 182 L HA 0.353 4.693 4.340 0.000 0.000 0.289 182 L C -0.323 176.585 176.870 0.064 0.000 1.033 182 L CA 0.215 55.075 54.840 0.033 0.000 0.814 182 L CB 0.624 42.656 42.059 -0.046 0.000 1.203 182 L HN 0.297 nan 8.230 nan 0.000 0.423 183 T N 5.009 119.585 114.554 0.036 0.000 2.753 183 T HA 0.367 4.717 4.350 0.000 0.000 0.297 183 T C -0.535 174.185 174.700 0.033 0.000 0.981 183 T CA -0.044 62.123 62.100 0.112 0.000 0.956 183 T CB -0.047 68.927 68.868 0.177 0.000 0.936 183 T HN 0.244 nan 8.240 nan 0.000 0.463 184 Y N 2.323 122.637 120.300 0.023 0.000 2.309 184 Y HA 0.344 4.894 4.550 -0.000 0.000 0.327 184 Y C 1.052 176.958 175.900 0.011 0.000 1.172 184 Y CA -0.344 57.751 58.100 -0.009 0.000 1.280 184 Y CB 0.751 39.209 38.460 -0.004 0.000 1.234 184 Y HN 0.439 nan 8.280 nan 0.000 0.512 185 E N 2.973 123.243 120.200 0.117 0.000 2.210 185 E HA 0.258 4.608 4.350 0.000 0.000 0.266 185 E C -0.811 175.841 176.600 0.088 0.000 0.883 185 E CA -1.050 55.397 56.400 0.079 0.000 0.761 185 E CB 1.784 31.489 29.700 0.008 0.000 1.156 185 E HN 0.404 nan 8.360 nan 0.000 0.412 186 K N 2.107 122.552 120.400 0.075 0.000 2.295 186 K HA 0.304 4.624 4.320 0.000 0.000 0.270 186 K C 0.506 177.128 176.600 0.037 0.000 1.011 186 K CA -0.307 56.020 56.287 0.067 0.000 0.953 186 K CB 0.743 33.264 32.500 0.034 0.000 0.956 186 K HN 0.422 nan 8.250 nan 0.000 0.477 187 L N 2.337 123.583 121.223 0.039 0.000 2.418 187 L HA 0.075 4.415 4.340 0.000 0.000 0.265 187 L C 1.217 178.035 176.870 -0.087 0.000 1.143 187 L CA -0.264 54.566 54.840 -0.017 0.000 0.809 187 L CB 0.278 42.290 42.059 -0.078 0.000 1.124 187 L HN 0.658 nan 8.230 nan 0.000 0.456 188 N N -0.900 117.739 118.700 -0.101 0.000 2.230 188 N HA 0.112 4.852 4.740 0.000 0.000 0.202 188 N C -0.334 174.923 175.510 -0.422 0.000 1.119 188 N CA -0.112 52.818 53.050 -0.201 0.000 0.851 188 N CB 0.294 38.706 38.487 -0.124 0.000 0.990 188 N HN 0.442 nan 8.380 nan 0.000 0.497 189 H N -0.687 118.271 119.070 -0.187 0.000 3.081 189 H HA 0.138 4.694 4.556 0.000 0.000 0.322 189 H C -1.404 173.635 175.328 -0.483 0.000 1.266 189 H CA -0.600 55.301 56.048 -0.246 0.000 1.279 189 H CB 1.392 31.061 29.762 -0.154 0.000 1.954 189 H HN 0.077 nan 8.280 nan 0.000 0.530 190 D N 2.770 122.909 120.400 -0.434 0.000 2.943 190 D HA 0.112 4.752 4.640 0.000 0.000 0.249 190 D C 0.902 176.822 176.300 -0.633 0.000 1.231 190 D CA 0.121 53.517 54.000 -1.006 0.000 0.979 190 D CB 0.837 41.174 40.800 -0.772 0.000 1.053 190 D HN 0.263 nan 8.370 nan 0.000 0.504 191 L N -0.470 120.438 121.223 -0.525 0.000 2.920 191 L HA 0.320 4.660 4.340 0.000 0.000 0.168 191 L C -0.590 176.053 176.870 -0.379 0.000 1.141 191 L CA 0.568 55.195 54.840 -0.356 0.000 0.859 191 L CB 0.206 42.071 42.059 -0.324 0.000 1.398 191 L HN -0.077 nan 8.230 nan 0.000 0.517 192 Y N -1.908 118.306 120.300 -0.144 0.000 2.534 192 Y HA 0.292 4.842 4.550 -0.000 0.000 0.329 192 Y C -0.906 174.955 175.900 -0.066 0.000 1.154 192 Y CA -0.538 57.553 58.100 -0.014 0.000 1.192 192 Y CB 0.833 39.329 38.460 0.060 0.000 1.275 192 Y HN 0.014 nan 8.280 nan 0.000 0.491 193 W N 3.195 124.758 121.300 0.438 0.000 1.438 193 W HA 0.210 4.870 4.660 -0.000 0.000 0.455 193 W C -0.379 176.236 176.519 0.160 0.000 0.656 193 W CA -0.334 57.220 57.345 0.348 0.000 2.049 193 W CB -0.230 29.533 29.460 0.504 0.000 1.683 193 W HN 0.277 nan 8.180 nan 0.000 0.228 194 Q N 2.567 122.504 119.800 0.229 0.000 2.322 194 Q HA 0.672 5.013 4.340 0.000 0.000 0.265 194 Q C -0.221 175.799 176.000 0.035 0.000 0.985 194 Q CA -0.786 55.071 55.803 0.090 0.000 0.849 194 Q CB 1.935 30.720 28.738 0.078 0.000 1.274 194 Q HN 0.488 nan 8.270 nan 0.000 0.449 195 I N -1.551 119.006 120.570 -0.022 0.000 3.206 195 I HA 0.662 4.832 4.170 0.000 0.000 0.313 195 I C -0.843 175.242 176.117 -0.052 0.000 1.103 195 I CA -1.118 60.161 61.300 -0.035 0.000 0.985 195 I CB 2.624 40.592 38.000 -0.054 0.000 1.240 195 I HN 0.393 nan 8.210 nan 0.000 0.464 196 T N 3.983 118.518 114.554 -0.032 0.000 2.779 196 T HA 0.735 5.085 4.350 0.000 0.000 0.280 196 T C -0.334 174.363 174.700 -0.005 0.000 0.987 196 T CA -0.356 61.733 62.100 -0.019 0.000 0.966 196 T CB 1.043 69.907 68.868 -0.007 0.000 0.933 196 T HN 0.373 nan 8.240 nan 0.000 0.442 197 L N 1.855 123.079 121.223 0.002 0.000 2.409 197 L HA 0.581 4.921 4.340 0.000 0.000 0.255 197 L C -0.788 176.116 176.870 0.057 0.000 1.027 197 L CA -1.342 53.525 54.840 0.046 0.000 0.834 197 L CB 2.124 44.228 42.059 0.075 0.000 1.426 197 L HN 0.438 nan 8.230 nan 0.000 0.411 198 D N 1.299 121.737 120.400 0.063 0.000 2.210 198 D HA 0.478 5.118 4.640 0.000 0.000 0.249 198 D C -0.457 175.836 176.300 -0.011 0.000 1.078 198 D CA -0.099 53.921 54.000 0.033 0.000 0.875 198 D CB 2.200 43.012 40.800 0.020 0.000 1.175 198 D HN 0.539 nan 8.370 nan 0.000 0.440 199 A N 2.461 125.216 122.820 -0.107 0.000 2.273 199 A HA 0.276 4.596 4.320 0.000 0.000 0.320 199 A C -0.739 176.784 177.584 -0.101 0.000 1.358 199 A CA -0.545 51.238 52.037 -0.423 0.000 0.910 199 A CB 0.112 18.610 19.000 -0.837 0.000 1.159 199 A HN 0.584 nan 8.150 nan 0.000 0.526 200 H N 2.410 121.334 119.070 -0.243 0.000 2.645 200 H HA 0.497 5.053 4.556 0.000 0.000 0.257 200 H C -1.409 173.868 175.328 -0.086 0.000 1.269 200 H CA -0.352 55.655 56.048 -0.069 0.000 1.409 200 H CB 0.553 30.277 29.762 -0.064 0.000 1.434 200 H HN 0.272 nan 8.280 nan 0.000 0.505 201 V N 5.848 125.645 119.914 -0.196 0.000 2.334 201 V HA 0.428 4.548 4.120 0.000 0.000 0.267 201 V C 1.343 177.181 176.094 -0.427 0.000 1.040 201 V CA 0.613 62.726 62.300 -0.312 0.000 0.866 201 V CB 0.279 31.996 31.823 -0.175 0.000 1.019 201 V HN 1.132 nan 8.190 nan 0.000 0.468 202 G N 5.455 113.980 108.800 -0.458 0.000 2.574 202 G HA2 -0.362 3.598 3.960 0.000 0.000 0.301 202 G HA3 -0.362 3.598 3.960 0.000 0.000 0.301 202 G C 0.905 175.542 174.900 -0.438 0.000 1.166 202 G CA 0.719 45.604 45.100 -0.358 0.000 0.971 202 G HN 0.634 nan 8.290 nan 0.000 0.542 203 N N 0.947 119.487 118.700 -0.267 0.000 2.236 203 N HA 0.161 4.901 4.740 0.000 0.000 0.196 203 N C 0.635 176.075 175.510 -0.116 0.000 1.114 203 N CA 0.093 53.062 53.050 -0.135 0.000 0.859 203 N CB -0.067 38.376 38.487 -0.073 0.000 0.982 203 N HN 0.466 nan 8.380 nan 0.000 0.493 204 I N 1.597 122.025 120.570 -0.237 0.000 2.428 204 I HA 0.294 4.464 4.170 0.000 0.000 0.289 204 I C 0.241 176.383 176.117 0.042 0.000 1.019 204 I CA -0.032 61.133 61.300 -0.224 0.000 1.351 204 I CB 0.644 38.227 38.000 -0.694 0.000 1.412 204 I HN -0.127 nan 8.210 nan 0.000 0.513 205 M N 7.006 126.733 119.600 0.212 0.000 2.263 205 M HA 0.476 4.956 4.480 0.000 0.000 0.295 205 M C -1.018 175.487 176.300 0.341 0.000 1.028 205 M CA -0.372 55.123 55.300 0.325 0.000 0.921 205 M CB 2.834 35.590 32.600 0.260 0.000 1.601 205 M HN 0.331 nan 8.290 nan 0.000 0.440 206 L N 2.838 124.264 121.223 0.338 0.000 2.324 206 L HA 0.385 4.725 4.340 0.000 0.000 0.274 206 L C 0.062 177.020 176.870 0.146 0.000 1.012 206 L CA -0.323 54.671 54.840 0.256 0.000 0.859 206 L CB 1.250 43.491 42.059 0.303 0.000 1.224 206 L HN 0.711 nan 8.230 nan 0.000 0.429 207 E N 5.017 125.286 120.200 0.115 0.000 2.360 207 E HA 0.015 4.365 4.350 0.000 0.000 0.269 207 E C -0.168 176.472 176.600 0.067 0.000 1.022 207 E CA -0.273 56.170 56.400 0.073 0.000 0.887 207 E CB 0.535 30.268 29.700 0.056 0.000 0.990 207 E HN 0.286 nan 8.360 nan 0.000 0.426 208 K N 0.424 120.853 120.400 0.049 0.000 3.071 208 K HA -0.198 4.122 4.320 0.000 0.000 0.265 208 K C -0.507 176.126 176.600 0.055 0.000 1.060 208 K CA 0.883 57.195 56.287 0.041 0.000 0.767 208 K CB -2.571 29.949 32.500 0.033 0.000 1.241 208 K HN 0.577 nan 8.250 nan 0.000 0.486 209 A N 0.940 123.806 122.820 0.077 0.000 2.483 209 A HA 0.231 4.551 4.320 0.000 0.000 0.238 209 A C 0.529 178.154 177.584 0.069 0.000 1.070 209 A CA -0.009 52.105 52.037 0.129 0.000 0.770 209 A CB 0.202 19.331 19.000 0.214 0.000 1.008 209 A HN 0.366 nan 8.150 nan 0.000 0.497 210 N N 0.068 118.802 118.700 0.057 0.000 2.408 210 N HA 0.393 5.133 4.740 0.000 0.000 0.257 210 N C -1.321 174.149 175.510 -0.067 0.000 1.064 210 N CA 0.069 53.097 53.050 -0.036 0.000 0.952 210 N CB 0.296 38.723 38.487 -0.099 0.000 1.093 210 N HN 0.562 nan 8.380 nan 0.000 0.490 211 C N 4.399 123.626 119.300 -0.121 0.000 2.369 211 C HA 0.525 4.985 4.460 0.000 0.000 0.322 211 C C 0.034 174.900 174.990 -0.208 0.000 1.258 211 C CA -0.967 57.925 59.018 -0.211 0.000 1.487 211 C CB -0.227 27.302 27.740 -0.351 0.000 2.165 211 C HN 0.614 nan 8.230 nan 0.000 0.483 212 I N 3.400 123.838 120.570 -0.220 0.000 2.354 212 I HA 0.255 4.425 4.170 0.000 0.000 0.286 212 I C -0.218 175.839 176.117 -0.100 0.000 1.007 212 I CA -0.332 60.899 61.300 -0.115 0.000 1.167 212 I CB 1.163 39.077 38.000 -0.143 0.000 1.320 212 I HN 0.319 nan 8.210 nan 0.000 0.458 213 V N 5.386 125.288 119.914 -0.020 0.000 2.439 213 V HA 0.100 4.220 4.120 0.000 0.000 0.271 213 V C -0.272 175.943 176.094 0.202 0.000 1.040 213 V CA 0.320 62.626 62.300 0.010 0.000 1.002 213 V CB 0.968 32.789 31.823 -0.003 0.000 1.000 213 V HN 0.692 nan 8.190 nan 0.000 0.477 214 D N 2.762 123.231 120.400 0.116 0.000 2.602 214 D HA 0.258 4.898 4.640 0.000 0.000 0.245 214 D C 0.902 177.220 176.300 0.030 0.000 1.325 214 D CA -0.041 54.030 54.000 0.118 0.000 0.952 214 D CB 1.842 42.704 40.800 0.103 0.000 1.317 214 D HN 0.435 nan 8.370 nan 0.000 0.577 215 S N 1.549 117.219 115.700 -0.051 0.000 2.515 215 S HA 0.036 4.507 4.470 0.000 0.000 0.231 215 S C 1.788 176.280 174.600 -0.180 0.000 0.987 215 S CA 0.487 58.566 58.200 -0.201 0.000 0.936 215 S CB 0.132 63.009 63.200 -0.538 0.000 0.766 215 S HN 0.448 nan 8.310 nan 0.000 0.528 216 G N 0.369 109.116 108.800 -0.087 0.000 3.042 216 G HA2 0.284 4.244 3.960 0.000 0.000 0.212 216 G HA3 0.284 4.244 3.960 0.000 0.000 0.212 216 G C 0.042 174.912 174.900 -0.049 0.000 1.166 216 G CA -0.078 44.966 45.100 -0.094 0.000 0.767 216 G HN 0.469 nan 8.290 nan 0.000 0.546 217 T N 0.298 114.842 114.554 -0.016 0.000 2.792 217 T HA 0.345 4.695 4.350 0.000 0.000 0.280 217 T C 1.433 176.149 174.700 0.026 0.000 0.990 217 T CA -0.025 62.089 62.100 0.023 0.000 0.960 217 T CB 1.741 70.638 68.868 0.049 0.000 0.939 217 T HN 0.160 nan 8.240 nan 0.000 0.439 218 S N 1.828 117.556 115.700 0.047 0.000 2.461 218 S HA 0.281 4.751 4.470 0.000 0.000 0.228 218 S C 1.039 175.693 174.600 0.089 0.000 1.005 218 S CA -0.033 58.204 58.200 0.062 0.000 0.942 218 S CB 0.076 63.324 63.200 0.079 0.000 0.776 218 S HN 0.803 nan 8.310 nan 0.000 0.514 219 A N 0.709 123.602 122.820 0.121 0.000 2.373 219 A HA 0.781 5.101 4.320 0.000 0.000 0.291 219 A C -0.806 176.828 177.584 0.083 0.000 1.171 219 A CA -0.806 51.311 52.037 0.133 0.000 0.922 219 A CB 0.349 19.509 19.000 0.268 0.000 1.400 219 A HN 0.228 nan 8.150 nan 0.000 0.474 220 I N 0.865 121.471 120.570 0.060 0.000 2.304 220 I HA 0.319 4.489 4.170 0.000 0.000 0.291 220 I C 0.504 176.656 176.117 0.059 0.000 1.018 220 I CA 0.434 61.725 61.300 -0.015 0.000 1.260 220 I CB 1.097 38.973 38.000 -0.207 0.000 1.390 220 I HN 0.520 nan 8.210 nan 0.000 0.475 221 T N 5.877 120.468 114.554 0.062 0.000 2.909 221 T HA 0.686 5.036 4.350 0.000 0.000 0.289 221 T C -0.275 174.464 174.700 0.065 0.000 1.005 221 T CA -0.249 61.901 62.100 0.083 0.000 1.084 221 T CB 0.778 69.701 68.868 0.090 0.000 0.975 221 T HN 0.296 nan 8.240 nan 0.000 0.509 222 V N 4.604 124.531 119.914 0.021 0.000 3.087 222 V HA 0.384 4.504 4.120 0.000 0.000 0.306 222 V C -2.682 173.320 176.094 -0.153 0.000 1.187 222 V CA -2.383 59.822 62.300 -0.158 0.000 0.999 222 V CB 2.097 34.009 31.823 0.149 0.000 1.049 222 V HN 0.614 nan 8.190 nan 0.000 0.431 223 P HA 0.135 nan 4.420 nan 0.000 0.271 223 P C 1.202 178.530 177.300 0.047 0.000 1.226 223 P CA 0.276 63.308 63.100 -0.114 0.000 0.765 223 P CB 0.664 32.255 31.700 -0.182 0.000 0.835 224 T N 0.386 114.976 114.554 0.060 0.000 2.649 224 T HA -0.355 3.995 4.350 0.000 0.000 0.268 224 T C 1.490 176.254 174.700 0.106 0.000 1.036 224 T CA 2.142 64.295 62.100 0.090 0.000 1.157 224 T CB -1.233 67.674 68.868 0.065 0.000 0.861 224 T HN 0.369 nan 8.240 nan 0.000 0.445 225 D N 0.364 120.821 120.400 0.095 0.000 2.116 225 D HA -0.165 4.475 4.640 0.000 0.000 0.193 225 D C 1.779 178.151 176.300 0.119 0.000 0.998 225 D CA 1.279 55.333 54.000 0.090 0.000 0.836 225 D CB -0.622 40.229 40.800 0.086 0.000 0.951 225 D HN 0.457 nan 8.370 nan 0.000 0.449 226 F N -0.022 119.931 119.950 0.006 0.000 2.171 226 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 226 F C 1.923 177.747 175.800 0.040 0.000 1.090 226 F CA 0.819 58.834 58.000 0.025 0.000 1.293 226 F CB -0.277 38.734 39.000 0.018 0.000 1.013 226 F HN 0.106 nan 8.300 nan 0.000 0.486 227 L N 0.851 122.239 121.223 0.274 0.000 2.027 227 L HA -0.198 4.142 4.340 0.000 0.000 0.206 227 L C 2.107 179.014 176.870 0.061 0.000 1.074 227 L CA 1.794 56.757 54.840 0.204 0.000 0.745 227 L CB -1.320 40.874 42.059 0.226 0.000 0.898 227 L HN 0.030 nan 8.230 nan 0.000 0.433 228 N N 0.394 119.124 118.700 0.049 0.000 2.036 228 N HA -0.234 4.506 4.740 0.000 0.000 0.195 228 N C 1.774 177.246 175.510 -0.064 0.000 1.037 228 N CA 1.801 54.849 53.050 -0.005 0.000 0.855 228 N CB -0.301 38.193 38.487 0.012 0.000 1.033 228 N HN 0.431 nan 8.380 nan 0.000 0.423 229 K N 0.419 120.759 120.400 -0.101 0.000 2.152 229 K HA -0.057 4.263 4.320 0.000 0.000 0.206 229 K C 2.142 178.627 176.600 -0.193 0.000 1.048 229 K CA 0.987 57.181 56.287 -0.156 0.000 0.933 229 K CB -0.149 32.224 32.500 -0.212 0.000 0.721 229 K HN 0.223 nan 8.250 nan 0.000 0.447 230 M N 0.484 119.953 119.600 -0.219 0.000 2.108 230 M HA -0.183 4.297 4.480 0.000 0.000 0.261 230 M C 1.947 178.171 176.300 -0.127 0.000 1.066 230 M CA 1.651 56.834 55.300 -0.195 0.000 1.107 230 M CB -0.228 32.288 32.600 -0.139 0.000 1.356 230 M HN 0.136 nan 8.290 nan 0.000 0.406 231 L N -1.322 119.839 121.223 -0.105 0.000 2.307 231 L HA -0.072 4.269 4.340 0.000 0.000 0.211 231 L C 2.281 179.095 176.870 -0.093 0.000 1.099 231 L CA 0.352 55.129 54.840 -0.105 0.000 0.816 231 L CB -0.965 41.005 42.059 -0.147 0.000 0.952 231 L HN 0.384 nan 8.230 nan 0.000 0.455 232 Q N 1.414 121.160 119.800 -0.090 0.000 2.204 232 Q HA -0.333 4.007 4.340 0.000 0.000 0.220 232 Q C 0.476 176.439 176.000 -0.062 0.000 1.064 232 Q CA 2.618 58.377 55.803 -0.074 0.000 0.946 232 Q CB 0.006 28.696 28.738 -0.080 0.000 1.083 232 Q HN 0.540 nan 8.270 nan 0.000 0.443 233 N N -2.521 116.141 118.700 -0.063 0.000 2.174 233 N HA 0.089 4.829 4.740 0.000 0.000 0.225 233 N C -0.443 175.036 175.510 -0.051 0.000 1.409 233 N CA 0.107 53.127 53.050 -0.050 0.000 0.934 233 N CB 0.415 38.878 38.487 -0.040 0.000 1.228 233 N HN 0.199 nan 8.380 nan 0.000 0.552 234 L N -0.667 120.518 121.223 -0.064 0.000 2.693 234 L HA 0.390 4.730 4.340 0.000 0.000 0.235 234 L C -0.073 176.766 176.870 -0.052 0.000 1.127 234 L CA 0.492 55.295 54.840 -0.062 0.000 0.914 234 L CB 0.404 42.411 42.059 -0.087 0.000 1.193 234 L HN -0.027 nan 8.230 nan 0.000 0.502 235 D N 0.736 121.105 120.400 -0.051 0.000 2.614 235 D HA 0.123 4.763 4.640 0.000 0.000 0.203 235 D C -0.765 175.508 176.300 -0.046 0.000 1.312 235 D CA -0.212 53.765 54.000 -0.039 0.000 0.889 235 D CB 2.684 43.465 40.800 -0.032 0.000 1.615 235 D HN -0.232 nan 8.370 nan 0.000 0.567 236 V N 3.307 123.204 119.914 -0.029 0.000 2.585 236 V HA 0.340 4.460 4.120 0.000 0.000 0.296 236 V C 0.500 176.573 176.094 -0.034 0.000 1.035 236 V CA -0.130 62.152 62.300 -0.029 0.000 1.084 236 V CB 0.533 32.351 31.823 -0.009 0.000 0.953 236 V HN 0.400 nan 8.190 nan 0.000 0.483 237 I N 3.866 124.399 120.570 -0.062 0.000 2.571 237 I HA 0.505 4.675 4.170 0.000 0.000 0.289 237 I C -0.461 175.632 176.117 -0.039 0.000 1.115 237 I CA -0.832 60.421 61.300 -0.078 0.000 1.045 237 I CB 2.027 39.873 38.000 -0.257 0.000 1.238 237 I HN 0.738 nan 8.210 nan 0.000 0.424 238 K N 5.663 126.092 120.400 0.049 0.000 2.345 238 K HA 0.690 5.010 4.320 0.000 0.000 0.255 238 K C -1.358 175.345 176.600 0.171 0.000 0.934 238 K CA -0.419 55.921 56.287 0.088 0.000 0.801 238 K CB 1.747 34.291 32.500 0.074 0.000 1.137 238 K HN 0.329 nan 8.250 nan 0.000 0.424 239 V N 5.889 125.917 119.914 0.190 0.000 2.644 239 V HA 0.645 4.765 4.120 0.000 0.000 0.295 239 V C -1.834 174.350 176.094 0.150 0.000 1.053 239 V CA -0.943 61.487 62.300 0.216 0.000 0.987 239 V CB 0.879 32.836 31.823 0.223 0.000 1.006 239 V HN 0.989 nan 8.190 nan 0.000 0.472 240 P HA 0.439 nan 4.420 nan 0.000 0.311 240 P C 0.210 177.611 177.300 0.168 0.000 1.149 240 P CA -0.736 62.455 63.100 0.151 0.000 1.012 240 P CB 1.483 33.276 31.700 0.155 0.000 1.404 241 F N 0.180 120.154 119.950 0.041 0.000 2.307 241 F HA 0.050 4.577 4.527 0.000 0.000 0.301 241 F C 0.644 176.460 175.800 0.026 0.000 1.076 241 F CA 0.953 58.970 58.000 0.028 0.000 1.383 241 F CB -0.208 38.809 39.000 0.028 0.000 1.055 241 F HN -0.013 nan 8.300 nan 0.000 0.526 242 L N 2.212 123.432 121.223 -0.005 0.000 2.417 242 L HA 0.107 4.447 4.340 0.000 0.000 0.268 242 L C -0.623 176.180 176.870 -0.112 0.000 1.158 242 L CA -1.663 53.125 54.840 -0.086 0.000 0.819 242 L CB 0.237 42.341 42.059 0.075 0.000 1.112 242 L HN -0.065 nan 8.230 nan 0.000 0.458 243 P HA -0.237 nan 4.420 nan 0.000 0.214 243 P C 0.453 177.510 177.300 -0.405 0.000 1.172 243 P CA 1.627 64.513 63.100 -0.357 0.000 0.925 243 P CB -0.003 31.394 31.700 -0.504 0.000 0.793 244 F N -2.202 117.690 119.950 -0.096 0.000 2.390 244 F HA 0.242 4.769 4.527 0.000 0.000 0.307 244 F C 1.616 177.392 175.800 -0.041 0.000 1.227 244 F CA -0.558 57.380 58.000 -0.104 0.000 1.179 244 F CB -0.727 38.275 39.000 0.003 0.000 1.280 244 F HN -0.138 nan 8.300 nan 0.000 0.548 245 Y N -0.043 120.431 120.300 0.290 0.000 2.299 245 Y HA 0.469 5.019 4.550 -0.000 0.000 0.335 245 Y C 0.199 176.197 175.900 0.164 0.000 1.287 245 Y CA -0.988 57.219 58.100 0.179 0.000 1.424 245 Y CB 0.425 38.979 38.460 0.158 0.000 1.326 245 Y HN 0.067 nan 8.280 nan 0.000 0.567 246 V N 0.777 120.882 119.914 0.317 0.000 2.823 246 V HA 0.717 4.837 4.120 0.000 0.000 0.312 246 V C -0.180 175.990 176.094 0.127 0.000 1.072 246 V CA -0.681 61.733 62.300 0.191 0.000 0.937 246 V CB 1.985 33.904 31.823 0.160 0.000 1.013 246 V HN 0.869 nan 8.190 nan 0.000 0.430 247 T N 2.601 117.212 114.554 0.096 0.000 2.718 247 T HA 0.534 4.884 4.350 0.000 0.000 0.306 247 T C -1.728 173.000 174.700 0.046 0.000 1.485 247 T CA -0.536 61.602 62.100 0.064 0.000 0.997 247 T CB 1.309 70.217 68.868 0.068 0.000 1.504 247 T HN 0.476 nan 8.240 nan 0.000 0.497 248 L N 2.362 123.605 121.223 0.034 0.000 2.331 248 L HA 0.257 4.597 4.340 0.000 0.000 0.278 248 L C 1.762 178.637 176.870 0.008 0.000 1.106 248 L CA -0.811 54.045 54.840 0.027 0.000 0.824 248 L CB 0.782 42.856 42.059 0.025 0.000 1.142 248 L HN 0.879 nan 8.230 nan 0.000 0.443 249 c N 1.106 119.706 118.600 -0.001 0.000 2.413 249 c HA -0.149 4.421 4.570 0.000 0.000 0.277 249 c C 2.194 176.271 174.090 -0.021 0.000 1.265 249 c CA 1.089 57.390 56.329 -0.046 0.000 1.752 249 c CB -1.409 41.091 42.510 -0.018 0.000 1.998 249 c HN 1.026 nan 8.230 nan 0.000 0.489 250 N N 1.237 119.942 118.700 0.008 0.000 2.467 250 N HA -0.070 4.670 4.740 0.000 0.000 0.184 250 N C 0.314 175.826 175.510 0.002 0.000 1.106 250 N CA 0.200 53.255 53.050 0.007 0.000 0.892 250 N CB -0.940 37.557 38.487 0.016 0.000 0.969 250 N HN 0.426 nan 8.380 nan 0.000 0.454 251 N N 1.513 120.215 118.700 0.004 0.000 2.332 251 N HA -0.119 4.621 4.740 0.000 0.000 0.274 251 N C 0.596 176.109 175.510 0.004 0.000 1.351 251 N CA 0.540 53.594 53.050 0.007 0.000 0.875 251 N CB 0.399 38.895 38.487 0.014 0.000 1.140 251 N HN 0.459 nan 8.380 nan 0.000 0.489 252 S N 3.147 118.849 115.700 0.004 0.000 2.555 252 S HA -0.012 4.458 4.470 0.000 0.000 0.230 252 S C 1.074 175.676 174.600 0.004 0.000 0.978 252 S CA 0.629 58.831 58.200 0.003 0.000 0.934 252 S CB 0.067 63.268 63.200 0.003 0.000 0.766 252 S HN 0.606 nan 8.310 nan 0.000 0.533 253 K N 0.504 120.906 120.400 0.005 0.000 2.374 253 K HA 0.317 4.637 4.320 0.000 0.000 0.196 253 K C -0.148 176.459 176.600 0.011 0.000 1.023 253 K CA -0.218 56.070 56.287 0.001 0.000 1.103 253 K CB -0.034 32.462 32.500 -0.006 0.000 0.848 253 K HN 0.394 nan 8.250 nan 0.000 0.528 254 L N 4.388 125.629 121.223 0.031 0.000 2.584 254 L HA 0.008 4.348 4.340 0.000 0.000 0.272 254 L C -1.685 175.231 176.870 0.078 0.000 1.195 254 L CA -1.137 53.750 54.840 0.079 0.000 0.920 254 L CB -0.159 41.942 42.059 0.070 0.000 1.173 254 L HN 0.012 nan 8.230 nan 0.000 0.489 255 P HA 0.172 nan 4.420 nan 0.000 0.276 255 P C -0.796 176.549 177.300 0.075 0.000 1.261 255 P CA -0.451 62.645 63.100 -0.006 0.000 0.800 255 P CB 1.034 32.644 31.700 -0.150 0.000 1.066 256 T N 1.074 115.635 114.554 0.011 0.000 2.815 256 T HA 0.399 4.749 4.350 0.000 0.000 0.289 256 T C -0.184 174.548 174.700 0.053 0.000 1.000 256 T CA -0.155 62.032 62.100 0.145 0.000 0.958 256 T CB -0.180 68.788 68.868 0.167 0.000 0.944 256 T HN 0.089 nan 8.240 nan 0.000 0.442 257 F N 2.486 122.542 119.950 0.176 0.000 2.607 257 F HA 0.211 4.738 4.527 -0.000 0.000 0.374 257 F C 1.199 176.988 175.800 -0.018 0.000 1.104 257 F CA -0.096 57.913 58.000 0.016 0.000 1.296 257 F CB 0.438 39.539 39.000 0.169 0.000 1.085 257 F HN 0.487 nan 8.300 nan 0.000 0.584 258 E N 3.922 124.052 120.200 -0.116 0.000 2.316 258 E HA 0.364 4.714 4.350 0.000 0.000 0.254 258 E C -1.805 174.658 176.600 -0.229 0.000 0.902 258 E CA -0.513 55.876 56.400 -0.019 0.000 0.801 258 E CB 0.630 30.376 29.700 0.077 0.000 1.270 258 E HN 0.380 nan 8.360 nan 0.000 0.414 259 F N 2.103 122.119 119.950 0.109 0.000 2.443 259 F HA 0.442 4.969 4.527 -0.000 0.000 0.335 259 F C 0.617 176.422 175.800 0.008 0.000 1.104 259 F CA -0.494 57.518 58.000 0.021 0.000 1.013 259 F CB 2.109 41.093 39.000 -0.028 0.000 1.136 259 F HN 0.248 nan 8.300 nan 0.000 0.470 260 T N -0.873 113.754 114.554 0.121 0.000 2.900 260 T HA 0.797 5.147 4.350 0.000 0.000 0.295 260 T C -0.461 174.247 174.700 0.014 0.000 1.044 260 T CA -0.674 61.428 62.100 0.003 0.000 0.995 260 T CB 1.755 70.606 68.868 -0.030 0.000 1.072 260 T HN 0.720 nan 8.240 nan 0.000 0.473 261 S N 1.234 116.917 115.700 -0.028 0.000 2.811 261 S HA 0.550 5.020 4.470 0.000 0.000 0.311 261 S C 0.601 175.188 174.600 -0.021 0.000 1.152 261 S CA -0.871 57.331 58.200 0.003 0.000 0.864 261 S CB 1.413 64.642 63.200 0.049 0.000 1.226 261 S HN 0.630 nan 8.310 nan 0.000 0.541 262 E N 1.126 121.325 120.200 -0.002 0.000 2.150 262 E HA -0.085 4.265 4.350 0.000 0.000 0.193 262 E C 1.110 177.705 176.600 -0.008 0.000 0.985 262 E CA 1.478 57.875 56.400 -0.005 0.000 0.814 262 E CB -0.586 29.117 29.700 0.005 0.000 0.752 262 E HN 0.755 nan 8.360 nan 0.000 0.466 263 N N -0.254 118.448 118.700 0.003 0.000 2.356 263 N HA 0.149 4.889 4.740 0.000 0.000 0.178 263 N C 0.625 176.117 175.510 -0.031 0.000 1.075 263 N CA 0.697 53.755 53.050 0.014 0.000 0.889 263 N CB 0.929 39.455 38.487 0.063 0.000 0.999 263 N HN 0.054 nan 8.380 nan 0.000 0.464 264 G N -0.552 108.170 108.800 -0.131 0.000 2.623 264 G HA2 0.503 4.463 3.960 0.000 0.000 0.290 264 G HA3 0.503 4.463 3.960 0.000 0.000 0.290 264 G C -1.894 172.639 174.900 -0.613 0.000 1.437 264 G CA -0.704 44.176 45.100 -0.366 0.000 0.798 264 G HN -0.048 nan 8.290 nan 0.000 0.488 265 K N 0.342 120.322 120.400 -0.700 0.000 2.507 265 K HA 0.540 4.860 4.320 0.000 0.000 0.252 265 K C -1.730 174.556 176.600 -0.524 0.000 0.943 265 K CA -0.671 55.321 56.287 -0.492 0.000 0.808 265 K CB 1.568 33.966 32.500 -0.170 0.000 1.142 265 K HN 0.469 nan 8.250 nan 0.000 0.426 266 Y N 1.113 121.476 120.300 0.105 0.000 2.341 266 Y HA 0.301 4.851 4.550 0.000 0.000 0.338 266 Y C 0.459 176.556 175.900 0.328 0.000 0.965 266 Y CA -0.896 57.257 58.100 0.089 0.000 1.108 266 Y CB 1.981 40.383 38.460 -0.096 0.000 1.180 266 Y HN 0.471 nan 8.280 nan 0.000 0.458 267 T N 0.628 115.509 114.554 0.546 0.000 2.887 267 T HA 0.706 5.056 4.350 0.000 0.000 0.288 267 T C -1.352 173.655 174.700 0.513 0.000 1.021 267 T CA -0.830 61.554 62.100 0.473 0.000 1.000 267 T CB 1.798 70.858 68.868 0.320 0.000 1.034 267 T HN 0.447 nan 8.240 nan 0.000 0.467 268 L N 2.239 123.787 121.223 0.542 0.000 2.454 268 L HA 0.541 4.881 4.340 0.000 0.000 0.258 268 L C -0.543 176.710 176.870 0.637 0.000 1.025 268 L CA -0.404 54.749 54.840 0.523 0.000 0.901 268 L CB 0.891 43.308 42.059 0.597 0.000 1.210 268 L HN 0.723 nan 8.230 nan 0.000 0.457 269 E N 4.310 124.834 120.200 0.540 0.000 2.408 269 E HA 0.183 4.533 4.350 0.000 0.000 0.259 269 E C -1.720 175.035 176.600 0.259 0.000 1.110 269 E CA -1.353 55.290 56.400 0.405 0.000 0.929 269 E CB 0.145 30.027 29.700 0.304 0.000 0.971 269 E HN 0.341 nan 8.360 nan 0.000 0.438 270 P HA -0.267 nan 4.420 nan 0.000 0.216 270 P C 0.869 177.824 177.300 -0.574 0.000 1.154 270 P CA 1.800 64.493 63.100 -0.678 0.000 0.865 270 P CB 0.036 31.520 31.700 -0.359 0.000 0.789 271 E N -1.446 118.550 120.200 -0.340 0.000 2.394 271 E HA -0.239 4.111 4.350 0.000 0.000 0.202 271 E C 0.784 177.079 176.600 -0.509 0.000 1.029 271 E CA 1.233 57.383 56.400 -0.417 0.000 0.855 271 E CB -0.805 28.613 29.700 -0.469 0.000 0.770 271 E HN 0.342 nan 8.360 nan 0.000 0.527 272 Y N -0.824 119.410 120.300 -0.109 0.000 2.458 272 Y HA 0.092 4.642 4.550 0.000 0.000 0.254 272 Y C 0.690 176.643 175.900 0.089 0.000 1.120 272 Y CA 0.185 58.290 58.100 0.007 0.000 1.282 272 Y CB 0.424 38.938 38.460 0.090 0.000 1.109 272 Y HN 0.301 nan 8.280 nan 0.000 0.526 273 Y N -2.428 117.968 120.300 0.159 0.000 2.738 273 Y HA 0.549 5.099 4.550 -0.000 0.000 0.249 273 Y C -0.855 175.052 175.900 0.012 0.000 1.157 273 Y CA -1.280 56.880 58.100 0.100 0.000 1.189 273 Y CB -0.611 37.962 38.460 0.190 0.000 1.262 273 Y HN -0.233 nan 8.280 nan 0.000 0.554 274 L N 2.731 123.874 121.223 -0.133 0.000 2.295 274 L HA 0.474 4.814 4.340 0.000 0.000 0.285 274 L C -0.439 176.324 176.870 -0.180 0.000 1.035 274 L CA -0.704 54.033 54.840 -0.172 0.000 0.806 274 L CB 1.627 43.493 42.059 -0.321 0.000 1.214 274 L HN 0.149 nan 8.230 nan 0.000 0.426 275 Q N 3.299 123.000 119.800 -0.165 0.000 2.413 275 Q HA 0.304 4.644 4.340 0.000 0.000 0.258 275 Q C -0.691 175.247 176.000 -0.103 0.000 1.037 275 Q CA -0.590 55.140 55.803 -0.121 0.000 0.764 275 Q CB 1.453 30.116 28.738 -0.126 0.000 1.217 275 Q HN 0.477 nan 8.270 nan 0.000 0.490 276 H N 3.167 122.233 119.070 -0.007 0.000 3.038 276 H HA 0.038 4.594 4.556 -0.000 0.000 0.338 276 H C 0.858 176.201 175.328 0.025 0.000 1.041 276 H CA 0.784 56.836 56.048 0.007 0.000 1.394 276 H CB 0.884 30.646 29.762 -0.000 0.000 1.357 276 H HN 0.563 nan 8.280 nan 0.000 0.600 277 I N -0.341 120.317 120.570 0.147 0.000 2.831 277 I HA 0.145 4.315 4.170 0.000 0.000 0.326 277 I C 0.821 177.000 176.117 0.104 0.000 1.449 277 I CA -0.473 60.895 61.300 0.113 0.000 0.809 277 I CB 0.742 38.803 38.000 0.101 0.000 2.112 277 I HN 0.294 nan 8.210 nan 0.000 0.584 278 E N 2.365 122.627 120.200 0.104 0.000 2.113 278 E HA -0.283 4.067 4.350 0.000 0.000 0.210 278 E C 1.232 177.871 176.600 0.065 0.000 1.040 278 E CA 2.932 59.377 56.400 0.075 0.000 0.847 278 E CB 0.098 29.828 29.700 0.049 0.000 0.755 278 E HN 0.722 nan 8.360 nan 0.000 0.459 279 D N -0.528 119.910 120.400 0.065 0.000 2.268 279 D HA -0.232 4.408 4.640 0.000 0.000 0.189 279 D C 2.037 178.376 176.300 0.066 0.000 1.010 279 D CA 2.001 56.038 54.000 0.061 0.000 0.862 279 D CB -0.858 39.984 40.800 0.070 0.000 0.943 279 D HN 0.194 nan 8.370 nan 0.000 0.451 280 V N -0.562 119.400 119.914 0.081 0.000 2.343 280 V HA 0.062 4.182 4.120 0.000 0.000 0.247 280 V C 1.378 177.514 176.094 0.070 0.000 1.051 280 V CA 1.599 63.950 62.300 0.085 0.000 1.036 280 V CB -0.682 31.203 31.823 0.103 0.000 0.654 280 V HN 0.415 nan 8.190 nan 0.000 0.451 281 G N 0.038 108.878 108.800 0.068 0.000 2.717 281 G HA2 0.434 4.394 3.960 0.000 0.000 0.300 281 G HA3 0.434 4.394 3.960 0.000 0.000 0.300 281 G C -3.354 171.580 174.900 0.058 0.000 1.424 281 G CA -0.833 44.302 45.100 0.058 0.000 1.033 281 G HN -0.033 nan 8.290 nan 0.000 0.577 282 P HA 0.185 nan 4.420 nan 0.000 0.257 282 P C 1.150 178.481 177.300 0.051 0.000 1.189 282 P CA 1.715 64.841 63.100 0.043 0.000 0.780 282 P CB 0.768 32.486 31.700 0.030 0.000 0.772 283 G N 2.504 111.345 108.800 0.069 0.000 2.176 283 G HA2 -0.214 3.746 3.960 0.000 0.000 0.232 283 G HA3 -0.214 3.746 3.960 0.000 0.000 0.232 283 G C 0.021 174.973 174.900 0.086 0.000 0.986 283 G CA -0.368 44.780 45.100 0.080 0.000 0.643 283 G HN 0.455 nan 8.290 nan 0.000 0.522 284 L N 0.012 121.286 121.223 0.085 0.000 2.453 284 L HA 0.633 4.973 4.340 0.000 0.000 0.261 284 L C 0.561 177.467 176.870 0.061 0.000 1.179 284 L CA -0.542 54.342 54.840 0.072 0.000 0.813 284 L CB 1.335 43.439 42.059 0.076 0.000 1.110 284 L HN 0.264 nan 8.230 nan 0.000 0.466 285 c N 2.403 121.018 118.600 0.025 0.000 2.880 285 c HA 0.513 5.083 4.570 0.000 0.000 0.320 285 c C -0.140 173.967 174.090 0.028 0.000 1.176 285 c CA -0.973 55.334 56.329 -0.038 0.000 1.390 285 c CB 1.873 44.284 42.510 -0.164 0.000 1.846 285 c HN 0.805 nan 8.230 nan 0.000 0.478 286 M N 2.798 122.412 119.600 0.024 0.000 2.336 286 M HA 0.679 5.159 4.480 0.000 0.000 0.342 286 M C -1.142 175.185 176.300 0.045 0.000 1.128 286 M CA -0.310 55.041 55.300 0.086 0.000 1.016 286 M CB 0.760 33.428 32.600 0.113 0.000 1.665 286 M HN 0.401 nan 8.290 nan 0.000 0.445 287 L N 2.839 124.166 121.223 0.172 0.000 2.331 287 L HA 0.226 4.566 4.340 0.000 0.000 0.278 287 L C 0.516 177.422 176.870 0.060 0.000 1.106 287 L CA -0.268 54.719 54.840 0.246 0.000 0.824 287 L CB 0.367 42.638 42.059 0.354 0.000 1.142 287 L HN 0.840 nan 8.230 nan 0.000 0.443 288 N N 4.750 123.458 118.700 0.013 0.000 3.303 288 N HA 0.327 5.067 4.740 0.000 0.000 0.304 288 N C -0.763 174.798 175.510 0.085 0.000 1.302 288 N CA 0.105 53.026 53.050 -0.216 0.000 1.213 288 N CB -0.089 38.304 38.487 -0.156 0.000 1.481 288 N HN 0.469 nan 8.380 nan 0.000 0.546 289 I N 1.748 122.456 120.570 0.230 0.000 2.647 289 I HA 0.482 4.652 4.170 0.000 0.000 0.295 289 I C -0.115 176.195 176.117 0.322 0.000 1.078 289 I CA -0.984 60.459 61.300 0.239 0.000 1.048 289 I CB 2.184 40.310 38.000 0.211 0.000 1.239 289 I HN 0.001 nan 8.210 nan 0.000 0.421 290 I N 0.770 121.483 120.570 0.237 0.000 2.913 290 I HA 0.767 4.937 4.170 0.000 0.000 0.302 290 I C -0.220 175.971 176.117 0.123 0.000 1.246 290 I CA -0.815 60.580 61.300 0.158 0.000 1.010 290 I CB 2.165 40.219 38.000 0.089 0.000 1.259 290 I HN 0.573 nan 8.210 nan 0.000 0.434 291 G N 3.698 112.552 108.800 0.090 0.000 2.415 291 G HA2 0.566 4.526 3.960 0.000 0.000 0.269 291 G HA3 0.566 4.526 3.960 0.000 0.000 0.269 291 G C -1.226 173.699 174.900 0.042 0.000 1.209 291 G CA -0.310 44.836 45.100 0.077 0.000 0.835 291 G HN 0.676 nan 8.290 nan 0.000 0.534 292 L N 1.708 122.961 121.223 0.048 0.000 2.737 292 L HA 0.345 4.685 4.340 0.000 0.000 0.261 292 L C -1.635 175.285 176.870 0.083 0.000 0.949 292 L CA -0.678 54.183 54.840 0.036 0.000 0.952 292 L CB 2.047 44.151 42.059 0.076 0.000 1.337 292 L HN 0.452 nan 8.230 nan 0.000 0.430 293 D N 4.376 124.780 120.400 0.008 0.000 2.168 293 D HA 0.489 5.130 4.640 0.000 0.000 0.246 293 D C -0.746 175.556 176.300 0.003 0.000 1.050 293 D CA 0.224 54.261 54.000 0.061 0.000 0.857 293 D CB 1.487 42.298 40.800 0.018 0.000 1.169 293 D HN 0.175 nan 8.370 nan 0.000 0.453 294 F N 0.801 120.707 119.950 -0.073 0.000 2.541 294 F HA 0.312 4.839 4.527 0.000 0.000 0.331 294 F C -1.146 174.628 175.800 -0.044 0.000 1.057 294 F CA -2.139 55.824 58.000 -0.062 0.000 0.975 294 F CB 0.536 39.487 39.000 -0.080 0.000 1.246 294 F HN 0.139 nan 8.300 nan 0.000 0.484 295 P HA -0.037 nan 4.420 nan 0.000 0.225 295 P C -0.565 176.783 177.300 0.080 0.000 1.148 295 P CA 1.118 64.268 63.100 0.084 0.000 0.779 295 P CB 0.216 31.953 31.700 0.062 0.000 0.780 296 V N -0.030 119.943 119.914 0.099 0.000 2.588 296 V HA 0.308 4.428 4.120 0.000 0.000 0.304 296 V C -2.435 173.673 176.094 0.024 0.000 1.042 296 V CA -2.431 59.901 62.300 0.053 0.000 0.877 296 V CB 1.939 33.786 31.823 0.040 0.000 0.996 296 V HN -0.181 nan 8.190 nan 0.000 0.425 297 P HA 0.078 nan 4.420 nan 0.000 0.259 297 P C -0.534 176.688 177.300 -0.131 0.000 1.163 297 P CA 0.870 63.936 63.100 -0.058 0.000 0.760 297 P CB 0.155 31.854 31.700 -0.002 0.000 0.762 298 T N 3.147 117.515 114.554 -0.310 0.000 2.956 298 T HA 0.583 4.933 4.350 0.000 0.000 0.312 298 T C -0.927 173.449 174.700 -0.540 0.000 1.151 298 T CA -0.295 61.541 62.100 -0.439 0.000 1.024 298 T CB 0.745 69.015 68.868 -0.996 0.000 1.140 298 T HN -0.037 nan 8.240 nan 0.000 0.473 299 F N 1.181 120.926 119.950 -0.342 0.000 2.522 299 F HA 0.670 5.197 4.527 0.000 0.000 0.324 299 F C 0.091 175.704 175.800 -0.312 0.000 1.077 299 F CA -1.400 56.452 58.000 -0.247 0.000 0.944 299 F CB 1.302 40.198 39.000 -0.173 0.000 1.175 299 F HN 0.333 nan 8.300 nan 0.000 0.468 300 I N 3.989 124.532 120.570 -0.045 0.000 2.359 300 I HA 0.225 4.395 4.170 0.000 0.000 0.284 300 I C -0.647 175.391 176.117 -0.132 0.000 1.018 300 I CA -0.403 60.843 61.300 -0.089 0.000 1.173 300 I CB 0.966 38.968 38.000 0.005 0.000 1.326 300 I HN 0.368 nan 8.210 nan 0.000 0.462 301 L N 6.866 127.918 121.223 -0.285 0.000 2.451 301 L HA 0.188 4.528 4.340 0.000 0.000 0.272 301 L C 1.266 178.049 176.870 -0.145 0.000 1.258 301 L CA -0.161 54.427 54.840 -0.421 0.000 1.132 301 L CB -0.562 40.920 42.059 -0.962 0.000 1.361 301 L HN 0.686 nan 8.230 nan 0.000 0.438 302 G N 0.932 109.706 108.800 -0.044 0.000 2.486 302 G HA2 -0.013 3.947 3.960 0.000 0.000 0.272 302 G HA3 -0.013 3.947 3.960 0.000 0.000 0.272 302 G C 0.607 175.554 174.900 0.077 0.000 1.426 302 G CA -0.326 44.791 45.100 0.027 0.000 1.058 302 G HN 0.498 nan 8.290 nan 0.000 0.531 303 D N 0.444 120.883 120.400 0.065 0.000 2.133 303 D HA -0.110 4.530 4.640 0.000 0.000 0.192 303 D C 0.075 176.422 176.300 0.077 0.000 1.001 303 D CA 1.526 55.568 54.000 0.071 0.000 0.844 303 D CB -1.295 39.558 40.800 0.088 0.000 0.944 303 D HN 0.136 nan 8.370 nan 0.000 0.447 304 P HA -0.149 nan 4.420 nan 0.000 0.217 304 P C 1.419 178.803 177.300 0.141 0.000 1.148 304 P CA 0.833 64.017 63.100 0.140 0.000 0.828 304 P CB -0.117 31.684 31.700 0.169 0.000 0.783 305 F N -0.715 119.228 119.950 -0.012 0.000 2.149 305 F HA 0.015 4.542 4.527 -0.000 0.000 0.294 305 F C 2.051 177.853 175.800 0.004 0.000 1.095 305 F CA 1.277 59.266 58.000 -0.018 0.000 1.276 305 F CB -0.516 38.422 39.000 -0.102 0.000 1.023 305 F HN -0.276 nan 8.300 nan 0.000 0.480 306 M N -0.369 119.294 119.600 0.105 0.000 2.630 306 M HA -0.075 4.406 4.480 0.000 0.000 0.254 306 M C 1.954 178.197 176.300 -0.095 0.000 1.092 306 M CA 0.947 56.251 55.300 0.007 0.000 1.087 306 M CB -0.265 32.361 32.600 0.043 0.000 1.453 306 M HN 0.082 nan 8.290 nan 0.000 0.509 307 R N 0.460 120.896 120.500 -0.106 0.000 2.246 307 R HA -0.029 4.311 4.340 0.000 0.000 0.199 307 R C 2.082 178.293 176.300 -0.147 0.000 0.984 307 R CA 0.769 56.799 56.100 -0.117 0.000 1.015 307 R CB 0.278 30.556 30.300 -0.036 0.000 0.930 307 R HN 0.244 nan 8.270 nan 0.000 0.475 308 K N -1.013 119.187 120.400 -0.333 0.000 2.335 308 K HA 0.032 4.352 4.320 0.000 0.000 0.195 308 K C -0.640 175.573 176.600 -0.644 0.000 1.058 308 K CA 0.343 56.267 56.287 -0.605 0.000 0.988 308 K CB 0.497 32.223 32.500 -1.290 0.000 0.880 308 K HN -0.041 nan 8.250 nan 0.000 0.513 309 Y N 0.436 120.476 120.300 -0.432 0.000 2.328 309 Y HA 0.240 4.790 4.550 -0.000 0.000 0.336 309 Y C -0.416 175.407 175.900 -0.128 0.000 0.960 309 Y CA -1.471 56.424 58.100 -0.342 0.000 1.134 309 Y CB 0.888 38.920 38.460 -0.713 0.000 1.166 309 Y HN -0.070 nan 8.280 nan 0.000 0.464 310 F N 4.153 124.125 119.950 0.037 0.000 2.563 310 F HA 0.354 4.881 4.527 -0.000 0.000 0.363 310 F C 0.359 176.115 175.800 -0.073 0.000 1.123 310 F CA -0.177 57.854 58.000 0.052 0.000 1.307 310 F CB 0.492 39.571 39.000 0.131 0.000 1.115 310 F HN 0.502 nan 8.300 nan 0.000 0.592 311 T N 3.502 117.632 114.554 -0.707 0.000 2.893 311 T HA 0.710 5.060 4.350 0.000 0.000 0.293 311 T C -1.144 172.972 174.700 -0.974 0.000 1.027 311 T CA -0.935 60.725 62.100 -0.733 0.000 0.988 311 T CB 1.377 69.975 68.868 -0.451 0.000 1.043 311 T HN 0.455 nan 8.240 nan 0.000 0.461 312 V N 2.828 122.154 119.914 -0.981 0.000 2.409 312 V HA 0.506 4.626 4.120 0.000 0.000 0.291 312 V C -1.153 174.324 176.094 -1.029 0.000 1.020 312 V CA -0.831 60.980 62.300 -0.814 0.000 0.848 312 V CB 0.923 32.387 31.823 -0.598 0.000 0.990 312 V HN 0.885 nan 8.190 nan 0.000 0.430 313 F N 2.945 122.249 119.950 -1.076 0.000 2.293 313 F HA 0.392 4.919 4.527 0.000 0.000 0.370 313 F C 0.438 175.674 175.800 -0.939 0.000 1.090 313 F CA -0.670 56.407 58.000 -1.538 0.000 1.133 313 F CB 0.910 38.202 39.000 -2.848 0.000 1.360 313 F HN 0.410 nan 8.300 nan 0.000 0.489 314 D N 2.980 123.248 120.400 -0.219 0.000 2.443 314 D HA 0.082 4.723 4.640 0.000 0.000 0.221 314 D C 0.604 177.059 176.300 0.258 0.000 1.097 314 D CA -0.162 53.892 54.000 0.090 0.000 0.865 314 D CB 0.519 41.433 40.800 0.190 0.000 1.034 314 D HN 0.423 nan 8.370 nan 0.000 0.511 315 Y N 1.763 122.175 120.300 0.187 0.000 2.145 315 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 315 Y C 2.109 177.920 175.900 -0.147 0.000 1.145 315 Y CA 0.888 58.945 58.100 -0.072 0.000 1.148 315 Y CB 0.102 38.375 38.460 -0.311 0.000 0.981 315 Y HN 0.391 nan 8.280 nan 0.000 0.507 316 D N -0.294 120.191 120.400 0.142 0.000 2.221 316 D HA -0.151 4.489 4.640 0.000 0.000 0.204 316 D C 0.914 177.307 176.300 0.155 0.000 0.982 316 D CA 1.161 55.228 54.000 0.112 0.000 0.857 316 D CB -0.210 40.661 40.800 0.118 0.000 0.934 316 D HN 0.456 nan 8.370 nan 0.000 0.475 317 N N -0.148 118.650 118.700 0.163 0.000 2.187 317 N HA -0.035 4.705 4.740 0.000 0.000 0.212 317 N C -0.388 175.331 175.510 0.348 0.000 1.152 317 N CA -0.105 53.084 53.050 0.231 0.000 0.872 317 N CB 0.381 38.924 38.487 0.094 0.000 1.025 317 N HN 0.302 nan 8.380 nan 0.000 0.514 318 H N 0.417 119.701 119.070 0.358 0.000 2.557 318 H HA -0.147 4.409 4.556 -0.000 0.000 0.319 318 H C -0.044 175.434 175.328 0.250 0.000 1.102 318 H CA 1.040 57.295 56.048 0.345 0.000 1.126 318 H CB -1.736 28.097 29.762 0.118 0.000 1.498 318 H HN 0.370 nan 8.280 nan 0.000 0.411 319 S N -1.764 114.175 115.700 0.397 0.000 2.638 319 S HA 0.715 5.185 4.470 0.000 0.000 0.274 319 S C -0.431 174.318 174.600 0.248 0.000 1.157 319 S CA -0.841 57.544 58.200 0.307 0.000 0.826 319 S CB 3.346 66.719 63.200 0.289 0.000 1.139 319 S HN 0.056 nan 8.310 nan 0.000 0.474 320 V N 1.029 120.971 119.914 0.046 0.000 2.495 320 V HA 0.771 4.891 4.120 0.000 0.000 0.298 320 V C 0.733 176.556 176.094 -0.451 0.000 1.031 320 V CA -0.096 62.012 62.300 -0.319 0.000 0.871 320 V CB 1.491 33.080 31.823 -0.390 0.000 0.988 320 V HN 1.208 nan 8.190 nan 0.000 0.432 321 G N 4.589 112.928 108.800 -0.768 0.000 2.367 321 G HA2 0.757 4.717 3.960 0.000 0.000 0.314 321 G HA3 0.757 4.717 3.960 0.000 0.000 0.314 321 G C -0.904 173.569 174.900 -0.711 0.000 1.130 321 G CA -0.464 44.035 45.100 -1.001 0.000 0.864 321 G HN 0.594 nan 8.290 nan 0.000 0.486 322 I N 0.987 121.247 120.570 -0.517 0.000 2.533 322 I HA 0.622 4.792 4.170 0.000 0.000 0.290 322 I C -0.047 175.983 176.117 -0.146 0.000 1.056 322 I CA -0.831 60.231 61.300 -0.396 0.000 1.057 322 I CB 2.222 39.833 38.000 -0.648 0.000 1.240 322 I HN 0.623 nan 8.210 nan 0.000 0.423 323 A N 5.446 128.262 122.820 -0.006 0.000 2.515 323 A HA 0.688 5.008 4.320 0.000 0.000 0.298 323 A C -1.291 176.502 177.584 0.349 0.000 1.059 323 A CA -0.593 51.544 52.037 0.166 0.000 0.698 323 A CB 1.715 20.690 19.000 -0.042 0.000 1.289 323 A HN 0.584 nan 8.150 nan 0.000 0.404 324 L N 1.955 123.381 121.223 0.337 0.000 2.513 324 L HA 0.483 4.823 4.340 0.000 0.000 0.272 324 L C 0.768 177.745 176.870 0.178 0.000 1.187 324 L CA 0.678 55.599 54.840 0.134 0.000 0.895 324 L CB 0.466 42.581 42.059 0.094 0.000 1.147 324 L HN 0.919 nan 8.230 nan 0.000 0.483 325 A N 5.745 128.629 122.820 0.106 0.000 2.363 325 A HA 0.327 4.647 4.320 0.000 0.000 0.270 325 A C 0.101 177.810 177.584 0.208 0.000 1.121 325 A CA -0.674 51.517 52.037 0.256 0.000 0.800 325 A CB 0.118 19.276 19.000 0.263 0.000 1.052 325 A HN 0.644 nan 8.150 nan 0.000 0.493 326 K N 2.011 122.547 120.400 0.227 0.000 2.447 326 K HA -0.004 4.316 4.320 0.000 0.000 0.281 326 K C 0.651 177.360 176.600 0.181 0.000 1.031 326 K CA 0.231 56.588 56.287 0.117 0.000 1.019 326 K CB 0.726 33.216 32.500 -0.017 0.000 0.918 326 K HN 0.687 nan 8.250 nan 0.000 0.476 327 K N 1.527 121.995 120.400 0.112 0.000 2.360 327 K HA -0.077 4.243 4.320 0.000 0.000 0.201 327 K C 0.261 176.931 176.600 0.117 0.000 1.046 327 K CA 0.919 57.287 56.287 0.135 0.000 0.945 327 K CB 0.090 32.650 32.500 0.099 0.000 0.750 327 K HN 0.470 nan 8.250 nan 0.000 0.464 328 N N -0.631 118.089 118.700 0.033 0.000 2.636 328 N HA 0.210 4.950 4.740 0.000 0.000 0.261 328 N C -1.175 174.293 175.510 -0.070 0.000 1.195 328 N CA -0.493 52.536 53.050 -0.035 0.000 0.902 328 N CB 1.489 40.003 38.487 0.045 0.000 1.627 328 N HN -0.149 nan 8.380 nan 0.000 0.491 329 L N 0.000 121.171 121.223 -0.087 0.000 2.949 329 L HA 0.000 4.340 4.340 0.000 0.000 0.249 329 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 329 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502