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 2de4_1_B DATA FIRST_RESID 18 DATA SEQUENCE IRDTLTYSNS PVPNALLTAS ESGFLDAAGI ELDVLSGQQG TVHFTYDQPA DATA SEQUENCE YTRFGGEIPP LLSEGLRAPG RTRLLGITPL LGRQGFFVRD DSPITAAADL DATA SEQUENCE AGRRIGVSAS AIRILRGQLG DYLELDPWRQ TLVALGSWEA RALLHTLEHG DATA SEQUENCE ELGVDDVELV PISSPGVDVP AEQLEESATV KGADLFPDVA RGQAAVLASG DATA SEQUENCE DVDALYSWLP WAGELQATGA RPVVDLGLDE RNAYASVWTV SSGLVRQRPG DATA SEQUENCE LVQRLVDAAV DAGLWARDHS DAVTSLHAAN LGVSTGAVGQ GFGADFQQRL DATA SEQUENCE VPRLDHDALA LLERTQQFLL TNNLLQEPVA LDQWAAPEFL NNSLNRH 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.117 176.117 -0.001 0.000 1.063 18 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 18 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 19 R N 1.822 122.323 120.500 0.001 0.000 2.419 19 R HA 0.410 4.753 4.340 0.004 0.000 0.235 19 R C -0.823 175.483 176.300 0.009 0.000 0.899 19 R CA -0.070 56.033 56.100 0.005 0.000 1.048 19 R CB 1.152 31.454 30.300 0.004 0.000 1.182 19 R HN 0.445 nan 8.270 nan 0.000 0.544 20 D N 0.992 121.398 120.400 0.010 0.000 2.857 20 D HA 0.281 4.923 4.640 0.004 0.000 0.227 20 D C -1.186 175.126 176.300 0.021 0.000 1.192 20 D CA -0.290 53.719 54.000 0.016 0.000 0.857 20 D CB 2.635 43.443 40.800 0.013 0.000 1.645 20 D HN -0.099 nan 8.370 nan 0.000 0.482 21 T N 1.642 116.215 114.554 0.032 0.000 2.848 21 T HA 0.566 4.918 4.350 0.004 0.000 0.285 21 T C -0.074 174.666 174.700 0.067 0.000 0.995 21 T CA -0.525 61.602 62.100 0.046 0.000 0.970 21 T CB 1.188 70.085 68.868 0.048 0.000 0.976 21 T HN 0.114 nan 8.240 nan 0.000 0.441 22 L N 2.707 123.983 121.223 0.088 0.000 2.354 22 L HA 0.636 4.979 4.340 0.004 0.000 0.269 22 L C 0.788 177.784 176.870 0.210 0.000 1.005 22 L CA -1.157 53.761 54.840 0.131 0.000 0.819 22 L CB 2.211 44.337 42.059 0.112 0.000 1.311 22 L HN 0.696 nan 8.230 nan 0.000 0.423 23 T N -1.144 113.575 114.554 0.275 0.000 2.913 23 T HA 0.583 4.936 4.350 0.004 0.000 0.287 23 T C -0.631 174.398 174.700 0.548 0.000 1.008 23 T CA -0.380 61.941 62.100 0.369 0.000 1.067 23 T CB 1.372 70.429 68.868 0.314 0.000 0.996 23 T HN 0.628 nan 8.240 nan 0.000 0.513 24 Y N -0.772 119.732 120.300 0.341 0.000 2.788 24 Y HA 0.696 5.248 4.550 0.004 0.000 0.335 24 Y C -1.165 174.954 175.900 0.365 0.000 1.287 24 Y CA -0.821 57.448 58.100 0.282 0.000 1.068 24 Y CB 0.894 39.440 38.460 0.144 0.000 1.340 24 Y HN 1.170 nan 8.280 nan 0.000 0.449 25 S N 1.074 116.723 115.700 -0.086 0.000 2.595 25 S HA 0.587 5.059 4.470 0.004 0.000 0.270 25 S C -2.338 172.395 174.600 0.223 0.000 1.145 25 S CA -0.775 57.335 58.200 -0.151 0.000 0.825 25 S CB 1.708 65.065 63.200 0.261 0.000 1.107 25 S HN 1.444 nan 8.310 nan 0.000 0.461 26 N N 0.232 119.065 118.700 0.221 0.000 2.331 26 N HA 0.452 5.194 4.740 0.004 0.000 0.280 26 N C -1.023 174.668 175.510 0.302 0.000 1.155 26 N CA -0.679 52.556 53.050 0.308 0.000 0.822 26 N CB 1.936 40.551 38.487 0.212 0.000 1.619 26 N HN 0.587 nan 8.380 nan 0.000 0.476 27 S N 0.541 116.443 115.700 0.337 0.000 2.634 27 S HA 0.328 4.800 4.470 0.004 0.000 0.261 27 S C -2.251 172.395 174.600 0.078 0.000 1.271 27 S CA -0.751 57.617 58.200 0.279 0.000 0.985 27 S CB 0.411 63.779 63.200 0.280 0.000 0.968 27 S HN 0.501 nan 8.310 nan 0.000 0.568 28 P HA 0.174 nan 4.420 nan 0.000 0.231 28 P C -0.895 176.265 177.300 -0.234 0.000 1.756 28 P CA 0.052 63.063 63.100 -0.147 0.000 0.990 28 P CB -0.475 30.980 31.700 -0.409 0.000 1.973 29 V N -2.552 117.204 119.914 -0.263 0.000 3.040 29 V HA 0.787 4.909 4.120 0.004 0.000 0.312 29 V C -2.825 172.764 176.094 -0.841 0.000 1.115 29 V CA -3.282 58.626 62.300 -0.654 0.000 0.998 29 V CB 2.431 33.987 31.823 -0.445 0.000 1.042 29 V HN -0.103 nan 8.190 nan 0.000 0.433 30 P HA 0.271 nan 4.420 nan 0.000 0.276 30 P C -1.098 175.857 177.300 -0.575 0.000 1.243 30 P CA 0.362 62.846 63.100 -1.026 0.000 0.768 30 P CB 0.385 31.337 31.700 -1.246 0.000 0.856 31 N N 1.576 120.081 118.700 -0.325 0.000 2.598 31 N HA 0.235 4.978 4.740 0.004 0.000 0.263 31 N C -0.059 175.146 175.510 -0.509 0.000 1.254 31 N CA -0.814 51.734 53.050 -0.835 0.000 0.863 31 N CB 1.263 38.888 38.487 -1.438 0.000 1.586 31 N HN 0.189 nan 8.380 nan 0.000 0.491 32 A N 0.641 123.114 122.820 -0.578 0.000 2.119 32 A HA -0.000 4.322 4.320 0.004 0.000 0.216 32 A C 1.834 179.203 177.584 -0.357 0.000 1.152 32 A CA 0.548 52.395 52.037 -0.317 0.000 0.708 32 A CB -0.411 18.461 19.000 -0.213 0.000 0.805 32 A HN 0.565 nan 8.150 nan 0.000 0.460 33 L N -0.436 120.507 121.223 -0.466 0.000 2.005 33 L HA -0.050 4.292 4.340 0.004 0.000 0.207 33 L C 2.157 178.884 176.870 -0.238 0.000 1.072 33 L CA 1.659 56.271 54.840 -0.379 0.000 0.744 33 L CB -0.459 41.415 42.059 -0.308 0.000 0.895 33 L HN 0.405 nan 8.230 nan 0.000 0.433 34 L N -1.109 119.990 121.223 -0.207 0.000 2.046 34 L HA -0.219 4.123 4.340 0.004 0.000 0.208 34 L C 2.284 179.052 176.870 -0.170 0.000 1.077 34 L CA 2.148 56.888 54.840 -0.166 0.000 0.747 34 L CB -0.634 41.292 42.059 -0.222 0.000 0.896 34 L HN 0.375 nan 8.230 nan 0.000 0.432 35 T N 0.223 114.685 114.554 -0.153 0.000 2.652 35 T HA -0.185 4.167 4.350 0.004 0.000 0.267 35 T C 1.903 176.582 174.700 -0.035 0.000 1.039 35 T CA 1.469 63.553 62.100 -0.027 0.000 1.153 35 T CB -0.363 68.544 68.868 0.066 0.000 0.863 35 T HN 0.539 nan 8.240 nan 0.000 0.428 36 A N 0.895 123.657 122.820 -0.096 0.000 1.933 36 A HA -0.096 4.226 4.320 0.004 0.000 0.218 36 A C 2.563 180.133 177.584 -0.023 0.000 1.175 36 A CA 2.137 54.144 52.037 -0.049 0.000 0.628 36 A CB -0.980 17.969 19.000 -0.085 0.000 0.814 36 A HN 0.453 nan 8.150 nan 0.000 0.444 37 S N -0.646 114.994 115.700 -0.100 0.000 2.345 37 S HA -0.140 4.333 4.470 0.004 0.000 0.220 37 S C 1.872 176.418 174.600 -0.090 0.000 1.031 37 S CA 1.438 59.561 58.200 -0.128 0.000 0.996 37 S CB -0.340 62.716 63.200 -0.239 0.000 0.882 37 S HN 0.559 nan 8.310 nan 0.000 0.445 38 E N 1.216 121.374 120.200 -0.071 0.000 2.274 38 E HA -0.015 4.338 4.350 0.004 0.000 0.194 38 E C 2.107 178.679 176.600 -0.047 0.000 0.996 38 E CA 1.014 57.389 56.400 -0.041 0.000 0.840 38 E CB -0.318 29.372 29.700 -0.017 0.000 0.772 38 E HN 0.728 nan 8.360 nan 0.000 0.491 39 S N -1.146 114.509 115.700 -0.075 0.000 2.575 39 S HA 0.261 4.733 4.470 0.004 0.000 0.215 39 S C 1.551 175.950 174.600 -0.335 0.000 0.966 39 S CA 0.505 58.578 58.200 -0.211 0.000 0.911 39 S CB 0.524 63.476 63.200 -0.412 0.000 0.780 39 S HN 0.257 nan 8.310 nan 0.000 0.514 40 G N 0.435 109.103 108.800 -0.219 0.000 2.175 40 G HA2 -0.271 3.692 3.960 0.004 0.000 0.244 40 G HA3 -0.271 3.692 3.960 0.004 0.000 0.244 40 G C 0.359 175.066 174.900 -0.321 0.000 0.982 40 G CA 0.193 45.130 45.100 -0.272 0.000 0.641 40 G HN 0.505 nan 8.290 nan 0.000 0.527 41 F N 0.412 120.208 119.950 -0.257 0.000 2.186 41 F HA 0.218 4.749 4.527 0.007 0.000 0.299 41 F C 2.744 178.471 175.800 -0.121 0.000 1.090 41 F CA 1.643 59.523 58.000 -0.201 0.000 1.307 41 F CB -0.233 38.642 39.000 -0.209 0.000 1.019 41 F HN 0.248 nan 8.300 nan 0.000 0.489 42 L N -0.506 120.750 121.223 0.054 0.000 2.109 42 L HA -0.189 4.153 4.340 0.004 0.000 0.207 42 L C 2.026 178.884 176.870 -0.020 0.000 1.086 42 L CA 1.427 56.276 54.840 0.016 0.000 0.760 42 L CB -0.559 41.488 42.059 -0.019 0.000 0.910 42 L HN 0.084 nan 8.230 nan 0.000 0.437 43 D N 0.245 120.611 120.400 -0.057 0.000 2.117 43 D HA -0.198 4.444 4.640 0.004 0.000 0.197 43 D C 2.139 178.400 176.300 -0.065 0.000 0.987 43 D CA 1.308 55.269 54.000 -0.065 0.000 0.829 43 D CB 0.167 40.913 40.800 -0.090 0.000 0.961 43 D HN 0.249 nan 8.370 nan 0.000 0.460 44 A N -0.101 122.664 122.820 -0.091 0.000 2.067 44 A HA 0.174 4.496 4.320 0.004 0.000 0.219 44 A C 2.100 179.664 177.584 -0.032 0.000 1.158 44 A CA 1.508 53.494 52.037 -0.085 0.000 0.661 44 A CB -0.488 18.426 19.000 -0.144 0.000 0.801 44 A HN 0.309 nan 8.150 nan 0.000 0.452 45 A N -1.705 121.111 122.820 -0.007 0.000 2.275 45 A HA 0.447 4.769 4.320 0.004 0.000 0.212 45 A C 1.598 179.186 177.584 0.006 0.000 1.201 45 A CA 0.954 53.000 52.037 0.015 0.000 0.843 45 A CB -0.836 18.190 19.000 0.043 0.000 0.873 45 A HN 1.783 nan 8.150 nan 0.000 0.492 46 G N -0.490 108.306 108.800 -0.007 0.000 2.176 46 G HA2 -0.225 3.737 3.960 0.004 0.000 0.252 46 G HA3 -0.225 3.737 3.960 0.004 0.000 0.252 46 G C -0.067 174.832 174.900 -0.002 0.000 1.024 46 G CA 0.555 45.651 45.100 -0.007 0.000 0.755 46 G HN 0.515 nan 8.290 nan 0.000 0.507 47 I N -0.131 120.437 120.570 -0.004 0.000 2.465 47 I HA 0.500 4.673 4.170 0.004 0.000 0.291 47 I C 0.024 176.132 176.117 -0.014 0.000 1.014 47 I CA -0.708 60.592 61.300 -0.001 0.000 1.093 47 I CB 2.002 40.007 38.000 0.008 0.000 1.267 47 I HN 0.056 nan 8.210 nan 0.000 0.431 48 E N 6.064 126.259 120.200 -0.008 0.000 2.238 48 E HA 0.612 4.964 4.350 0.004 0.000 0.267 48 E C -1.442 175.153 176.600 -0.008 0.000 0.887 48 E CA -0.801 55.590 56.400 -0.016 0.000 0.769 48 E CB 2.591 32.291 29.700 0.000 0.000 1.187 48 E HN 0.426 nan 8.360 nan 0.000 0.416 49 L N 2.703 123.897 121.223 -0.048 0.000 2.307 49 L HA 0.431 4.774 4.340 0.004 0.000 0.284 49 L C -0.707 176.259 176.870 0.161 0.000 1.023 49 L CA -0.879 53.944 54.840 -0.028 0.000 0.810 49 L CB 1.372 43.140 42.059 -0.484 0.000 1.231 49 L HN 0.328 nan 8.230 nan 0.000 0.423 50 D N 2.567 123.143 120.400 0.294 0.000 2.414 50 D HA 0.203 4.846 4.640 0.004 0.000 0.232 50 D C -0.233 176.274 176.300 0.345 0.000 1.070 50 D CA -0.166 53.995 54.000 0.268 0.000 0.839 50 D CB 2.387 43.281 40.800 0.156 0.000 1.079 50 D HN 0.071 nan 8.370 nan 0.000 0.521 51 V N 3.490 123.574 119.914 0.283 0.000 2.872 51 V HA 0.055 4.178 4.120 0.004 0.000 0.307 51 V C 0.305 176.360 176.094 -0.065 0.000 1.072 51 V CA -0.244 61.987 62.300 -0.116 0.000 1.148 51 V CB 0.500 32.216 31.823 -0.179 0.000 0.954 51 V HN 0.423 nan 8.190 nan 0.000 0.490 52 L N 6.805 127.961 121.223 -0.112 0.000 2.499 52 L HA 0.192 4.534 4.340 0.004 0.000 0.273 52 L C 0.944 177.750 176.870 -0.107 0.000 1.195 52 L CA 0.307 55.099 54.840 -0.081 0.000 0.882 52 L CB 0.846 42.854 42.059 -0.086 0.000 1.133 52 L HN 0.936 nan 8.230 nan 0.000 0.483 53 S N 1.711 117.353 115.700 -0.096 0.000 2.624 53 S HA 0.227 4.699 4.470 0.004 0.000 0.263 53 S C 1.256 175.768 174.600 -0.146 0.000 1.287 53 S CA -0.298 57.840 58.200 -0.104 0.000 0.990 53 S CB 1.451 64.601 63.200 -0.084 0.000 0.950 53 S HN 0.754 nan 8.310 nan 0.000 0.561 54 G N 0.016 108.723 108.800 -0.154 0.000 2.432 54 G HA2 -0.153 3.809 3.960 0.004 0.000 0.219 54 G HA3 -0.153 3.809 3.960 0.004 0.000 0.219 54 G C 1.266 176.036 174.900 -0.216 0.000 1.135 54 G CA 0.524 45.505 45.100 -0.199 0.000 0.767 54 G HN 0.800 nan 8.290 nan 0.000 0.550 55 Q N -0.431 119.268 119.800 -0.168 0.000 2.291 55 Q HA -0.010 4.332 4.340 0.004 0.000 0.205 55 Q C 1.856 177.752 176.000 -0.172 0.000 0.970 55 Q CA 0.814 56.520 55.803 -0.161 0.000 0.876 55 Q CB 0.089 28.757 28.738 -0.117 0.000 0.935 55 Q HN 0.545 nan 8.270 nan 0.000 0.455 56 Q N -1.100 118.596 119.800 -0.172 0.000 2.155 56 Q HA 0.142 4.484 4.340 0.004 0.000 0.220 56 Q C 1.435 177.305 176.000 -0.216 0.000 0.819 56 Q CA 0.020 55.719 55.803 -0.174 0.000 1.032 56 Q CB 0.989 29.644 28.738 -0.138 0.000 1.151 56 Q HN 0.363 nan 8.270 nan 0.000 0.487 57 G N 1.404 110.046 108.800 -0.263 0.000 2.462 57 G HA2 -0.301 3.662 3.960 0.004 0.000 0.220 57 G HA3 -0.301 3.662 3.960 0.004 0.000 0.220 57 G C 1.601 176.320 174.900 -0.302 0.000 1.121 57 G CA 1.650 46.572 45.100 -0.297 0.000 0.758 57 G HN 0.461 nan 8.290 nan 0.000 0.559 58 T N -1.031 113.304 114.554 -0.366 0.000 2.977 58 T HA -0.051 4.301 4.350 0.004 0.000 0.271 58 T C 2.156 176.851 174.700 -0.008 0.000 1.105 58 T CA 1.068 63.060 62.100 -0.180 0.000 1.116 58 T CB -0.208 68.569 68.868 -0.152 0.000 0.878 58 T HN 0.033 nan 8.240 nan 0.000 0.509 59 V N 1.398 121.217 119.914 -0.159 0.000 2.720 59 V HA -0.152 3.970 4.120 0.004 0.000 0.256 59 V C 2.459 178.334 176.094 -0.365 0.000 1.082 59 V CA 1.881 63.989 62.300 -0.319 0.000 1.101 59 V CB -1.040 30.460 31.823 -0.538 0.000 0.693 59 V HN 0.666 nan 8.190 nan 0.000 0.479 60 H N -0.624 118.336 119.070 -0.183 0.000 2.489 60 H HA -0.115 4.444 4.556 0.004 0.000 0.295 60 H C 1.812 177.260 175.328 0.199 0.000 1.082 60 H CA 1.827 57.912 56.048 0.062 0.000 1.295 60 H CB -0.072 29.773 29.762 0.138 0.000 1.380 60 H HN 0.525 nan 8.280 nan 0.000 0.548 61 F N -2.023 117.921 119.950 -0.010 0.000 2.712 61 F HA 0.039 4.568 4.527 0.004 0.000 0.297 61 F C 2.122 177.924 175.800 0.002 0.000 1.114 61 F CA 0.475 58.496 58.000 0.034 0.000 1.305 61 F CB 0.541 39.654 39.000 0.188 0.000 1.086 61 F HN 0.279 nan 8.300 nan 0.000 0.599 62 T N -4.136 110.451 114.554 0.055 0.000 3.015 62 T HA -0.020 4.332 4.350 0.004 0.000 0.250 62 T C 0.488 175.306 174.700 0.196 0.000 1.057 62 T CA 0.273 62.465 62.100 0.153 0.000 1.066 62 T CB -0.479 68.460 68.868 0.119 0.000 0.959 62 T HN 0.295 nan 8.240 nan 0.000 0.488 63 Y N 0.714 121.119 120.300 0.175 0.000 4.538 63 Y HA -0.173 4.379 4.550 0.004 0.000 0.225 63 Y C 0.386 176.366 175.900 0.133 0.000 1.074 63 Y CA 0.305 58.541 58.100 0.227 0.000 1.942 63 Y CB -2.657 35.980 38.460 0.296 0.000 1.618 63 Y HN 0.361 nan 8.280 nan 0.000 0.642 64 D N 1.909 122.355 120.400 0.076 0.000 2.801 64 D HA 0.219 4.861 4.640 0.004 0.000 0.232 64 D C 0.033 176.346 176.300 0.022 0.000 1.128 64 D CA 0.590 54.631 54.000 0.067 0.000 1.003 64 D CB -0.130 40.696 40.800 0.043 0.000 1.110 64 D HN 0.471 nan 8.370 nan 0.000 0.477 65 Q N 0.544 120.386 119.800 0.069 0.000 2.418 65 Q HA 0.264 4.607 4.340 0.004 0.000 0.282 65 Q C -1.901 174.180 176.000 0.134 0.000 1.044 65 Q CA -1.563 54.281 55.803 0.067 0.000 0.813 65 Q CB 2.592 31.342 28.738 0.020 0.000 1.428 65 Q HN 0.047 nan 8.270 nan 0.000 0.402 66 P HA -0.014 nan 4.420 nan 0.000 0.222 66 P C 0.012 177.381 177.300 0.114 0.000 1.153 66 P CA 0.779 63.939 63.100 0.101 0.000 0.798 66 P CB 0.474 32.216 31.700 0.070 0.000 0.796 67 A N -0.934 121.972 122.820 0.143 0.000 3.308 67 A HA 0.377 4.699 4.320 0.004 0.000 0.275 67 A C -1.137 176.580 177.584 0.222 0.000 0.950 67 A CA -0.466 51.653 52.037 0.137 0.000 0.987 67 A CB -0.449 18.609 19.000 0.098 0.000 1.146 67 A HN 0.104 nan 8.150 nan 0.000 0.488 68 Y N 0.318 120.684 120.300 0.110 0.000 2.409 68 Y HA 0.726 5.278 4.550 0.004 0.000 0.339 68 Y C -0.142 175.873 175.900 0.192 0.000 1.033 68 Y CA -0.516 57.678 58.100 0.158 0.000 1.094 68 Y CB 1.855 40.408 38.460 0.155 0.000 1.210 68 Y HN 0.217 nan 8.280 nan 0.000 0.456 69 T N 7.183 121.505 114.554 -0.387 0.000 2.886 69 T HA 0.535 4.887 4.350 0.004 0.000 0.292 69 T C -1.661 172.852 174.700 -0.312 0.000 1.012 69 T CA -0.765 61.184 62.100 -0.251 0.000 0.982 69 T CB 0.647 69.576 68.868 0.103 0.000 1.018 69 T HN 0.875 nan 8.240 nan 0.000 0.451 70 R N 3.712 124.154 120.500 -0.096 0.000 2.686 70 R HA 0.674 5.016 4.340 0.004 0.000 0.283 70 R C -2.049 174.477 176.300 0.376 0.000 0.978 70 R CA -0.676 55.509 56.100 0.141 0.000 0.897 70 R CB 1.323 31.729 30.300 0.176 0.000 1.192 70 R HN 0.504 nan 8.270 nan 0.000 0.457 71 F N 3.102 123.179 119.950 0.211 0.000 2.577 71 F HA 0.693 5.223 4.527 0.004 0.000 0.344 71 F C -0.344 175.535 175.800 0.130 0.000 1.145 71 F CA -0.352 57.717 58.000 0.114 0.000 0.996 71 F CB 1.669 40.565 39.000 -0.172 0.000 1.248 71 F HN 0.747 nan 8.300 nan 0.000 0.447 72 G N 2.192 111.295 108.800 0.505 0.000 2.570 72 G HA2 0.439 4.401 3.960 0.004 0.000 0.310 72 G HA3 0.439 4.401 3.960 0.004 0.000 0.310 72 G C -0.462 174.625 174.900 0.312 0.000 1.266 72 G CA -0.176 45.139 45.100 0.358 0.000 0.825 72 G HN 0.770 nan 8.290 nan 0.000 0.483 73 G N -0.070 108.905 108.800 0.292 0.000 2.391 73 G HA2 0.368 4.330 3.960 0.004 0.000 0.234 73 G HA3 0.368 4.330 3.960 0.004 0.000 0.234 73 G C 0.933 176.011 174.900 0.298 0.000 1.284 73 G CA 0.856 46.139 45.100 0.305 0.000 0.873 73 G HN 0.761 nan 8.290 nan 0.000 0.549 74 E N 2.317 122.691 120.200 0.291 0.000 2.371 74 E HA -0.075 4.277 4.350 0.004 0.000 0.194 74 E C 2.019 178.746 176.600 0.212 0.000 1.012 74 E CA 0.242 56.806 56.400 0.274 0.000 0.860 74 E CB -0.056 29.819 29.700 0.291 0.000 0.811 74 E HN 0.683 nan 8.360 nan 0.000 0.502 75 I N 1.612 122.282 120.570 0.167 0.000 2.179 75 I HA -0.162 4.010 4.170 0.004 0.000 0.242 75 I C -0.484 175.614 176.117 -0.031 0.000 1.088 75 I CA 1.121 62.447 61.300 0.044 0.000 1.357 75 I CB -1.385 36.577 38.000 -0.063 0.000 1.051 75 I HN 0.103 nan 8.210 nan 0.000 0.409 76 P HA -0.122 nan 4.420 nan 0.000 0.215 76 P C -1.293 176.074 177.300 0.112 0.000 1.157 76 P CA 1.888 64.918 63.100 -0.117 0.000 0.868 76 P CB -1.187 30.424 31.700 -0.149 0.000 0.788 77 P HA -0.091 nan 4.420 nan 0.000 0.221 77 P C 1.626 178.825 177.300 -0.167 0.000 1.150 77 P CA 1.261 64.325 63.100 -0.061 0.000 0.800 77 P CB -0.357 31.377 31.700 0.057 0.000 0.787 78 L N -0.929 120.248 121.223 -0.076 0.000 2.056 78 L HA -0.108 4.235 4.340 0.004 0.000 0.207 78 L C 2.823 179.595 176.870 -0.164 0.000 1.078 78 L CA 1.164 55.897 54.840 -0.178 0.000 0.749 78 L CB -0.784 41.258 42.059 -0.027 0.000 0.901 78 L HN -0.099 nan 8.230 nan 0.000 0.433 79 L N -1.457 119.715 121.223 -0.085 0.000 2.109 79 L HA -0.178 4.165 4.340 0.004 0.000 0.207 79 L C 2.795 179.627 176.870 -0.062 0.000 1.086 79 L CA 1.063 55.866 54.840 -0.062 0.000 0.760 79 L CB -0.513 41.519 42.059 -0.046 0.000 0.910 79 L HN 0.232 nan 8.230 nan 0.000 0.437 80 S N -0.404 115.277 115.700 -0.032 0.000 2.356 80 S HA -0.170 4.303 4.470 0.004 0.000 0.223 80 S C 1.914 176.456 174.600 -0.095 0.000 1.032 80 S CA 1.248 59.458 58.200 0.017 0.000 1.005 80 S CB -0.022 63.290 63.200 0.186 0.000 0.867 80 S HN 0.353 nan 8.310 nan 0.000 0.449 81 E N 0.110 120.158 120.200 -0.254 0.000 2.107 81 E HA 0.011 4.363 4.350 0.004 0.000 0.191 81 E C 2.071 178.504 176.600 -0.278 0.000 0.982 81 E CA 1.074 57.257 56.400 -0.362 0.000 0.809 81 E CB -0.709 28.518 29.700 -0.788 0.000 0.756 81 E HN 0.607 nan 8.360 nan 0.000 0.459 82 G N -0.200 108.453 108.800 -0.244 0.000 2.838 82 G HA2 0.042 4.004 3.960 0.004 0.000 0.210 82 G HA3 0.042 4.004 3.960 0.004 0.000 0.210 82 G C 1.347 176.188 174.900 -0.098 0.000 1.153 82 G CA 0.039 45.040 45.100 -0.165 0.000 0.778 82 G HN 0.147 nan 8.290 nan 0.000 0.539 83 L N -1.391 119.783 121.223 -0.083 0.000 2.758 83 L HA 0.487 4.829 4.340 0.004 0.000 0.234 83 L C 2.350 179.191 176.870 -0.047 0.000 1.049 83 L CA 0.642 55.449 54.840 -0.055 0.000 0.908 83 L CB 0.135 42.167 42.059 -0.045 0.000 1.362 83 L HN -0.016 nan 8.230 nan 0.000 0.499 84 R N -0.440 120.038 120.500 -0.038 0.000 2.140 84 R HA 0.546 4.888 4.340 0.004 0.000 0.200 84 R C 0.290 176.588 176.300 -0.004 0.000 1.069 84 R CA 0.660 56.751 56.100 -0.015 0.000 1.088 84 R CB 0.279 30.585 30.300 0.010 0.000 1.012 84 R HN 0.175 nan 8.270 nan 0.000 0.500 85 A N 2.346 125.165 122.820 -0.001 0.000 3.082 85 A HA 0.418 4.740 4.320 0.004 0.000 0.328 85 A C -2.626 174.947 177.584 -0.018 0.000 1.089 85 A CA -1.406 50.637 52.037 0.010 0.000 0.802 85 A CB 0.517 19.550 19.000 0.054 0.000 1.138 85 A HN -0.085 nan 8.150 nan 0.000 0.474 86 P HA 0.360 nan 4.420 nan 0.000 0.267 86 P C 1.187 178.465 177.300 -0.036 0.000 1.205 86 P CA 1.947 65.001 63.100 -0.077 0.000 0.765 86 P CB 1.012 32.669 31.700 -0.071 0.000 0.828 87 G N 3.121 111.899 108.800 -0.036 0.000 2.218 87 G HA2 -0.272 3.690 3.960 0.004 0.000 0.216 87 G HA3 -0.272 3.690 3.960 0.004 0.000 0.216 87 G C 1.311 176.247 174.900 0.059 0.000 0.994 87 G CA -0.153 44.959 45.100 0.020 0.000 0.637 87 G HN 0.478 nan 8.290 nan 0.000 0.505 88 R N 0.745 121.284 120.500 0.065 0.000 2.120 88 R HA 0.099 4.442 4.340 0.004 0.000 0.234 88 R C 1.563 177.954 176.300 0.151 0.000 1.123 88 R CA 1.750 57.921 56.100 0.119 0.000 0.975 88 R CB -0.184 30.215 30.300 0.165 0.000 0.866 88 R HN 0.655 nan 8.270 nan 0.000 0.446 89 T N -1.766 112.884 114.554 0.161 0.000 2.916 89 T HA 0.567 4.920 4.350 0.004 0.000 0.292 89 T C -0.559 174.333 174.700 0.320 0.000 1.064 89 T CA -1.150 61.078 62.100 0.214 0.000 1.011 89 T CB 2.656 71.647 68.868 0.205 0.000 1.152 89 T HN -0.187 nan 8.240 nan 0.000 0.510 90 R N 0.521 121.092 120.500 0.118 0.000 2.750 90 R HA 0.582 4.924 4.340 0.004 0.000 0.281 90 R C -1.260 174.775 176.300 -0.442 0.000 0.972 90 R CA -1.132 54.942 56.100 -0.044 0.000 0.912 90 R CB 1.659 31.933 30.300 -0.042 0.000 1.187 90 R HN 0.712 nan 8.270 nan 0.000 0.464 91 L N 3.398 124.115 121.223 -0.843 0.000 2.260 91 L HA 0.295 4.637 4.340 0.004 0.000 0.289 91 L C 0.461 177.006 176.870 -0.541 0.000 1.057 91 L CA 0.334 54.594 54.840 -0.967 0.000 0.811 91 L CB 0.530 41.755 42.059 -1.390 0.000 1.184 91 L HN 0.689 nan 8.230 nan 0.000 0.429 92 L N 4.652 125.550 121.223 -0.542 0.000 2.354 92 L HA 0.470 4.813 4.340 0.004 0.000 0.212 92 L C 1.021 177.752 176.870 -0.232 0.000 1.091 92 L CA 0.498 55.060 54.840 -0.464 0.000 0.828 92 L CB -0.247 41.238 42.059 -0.957 0.000 0.973 92 L HN 0.817 nan 8.230 nan 0.000 0.461 93 G N -0.352 108.335 108.800 -0.187 0.000 2.451 93 G HA2 0.548 4.510 3.960 0.004 0.000 0.292 93 G HA3 0.548 4.510 3.960 0.004 0.000 0.292 93 G C -1.827 173.039 174.900 -0.058 0.000 1.427 93 G CA -0.528 44.559 45.100 -0.021 0.000 0.792 93 G HN -0.125 nan 8.290 nan 0.000 0.498 94 I N -0.014 120.598 120.570 0.070 0.000 2.647 94 I HA 0.592 4.764 4.170 0.004 0.000 0.295 94 I C -0.632 175.631 176.117 0.243 0.000 1.078 94 I CA -0.735 60.643 61.300 0.131 0.000 1.048 94 I CB 2.967 41.020 38.000 0.088 0.000 1.239 94 I HN 0.374 nan 8.210 nan 0.000 0.421 95 T N 5.403 120.145 114.554 0.312 0.000 2.965 95 T HA 0.368 4.721 4.350 0.004 0.000 0.306 95 T C -2.616 172.156 174.700 0.120 0.000 0.991 95 T CA -1.162 61.057 62.100 0.198 0.000 1.001 95 T CB 1.839 70.783 68.868 0.127 0.000 0.984 95 T HN 0.178 nan 8.240 nan 0.000 0.446 96 P HA 0.270 nan 4.420 nan 0.000 0.268 96 P C -1.055 176.260 177.300 0.025 0.000 1.208 96 P CA -0.637 62.508 63.100 0.075 0.000 0.777 96 P CB 0.509 32.248 31.700 0.063 0.000 0.875 97 L N 4.020 125.278 121.223 0.058 0.000 2.406 97 L HA 0.748 5.090 4.340 0.004 0.000 0.272 97 L C -1.777 175.151 176.870 0.096 0.000 0.980 97 L CA -0.562 54.285 54.840 0.011 0.000 0.831 97 L CB 1.354 43.416 42.059 0.007 0.000 1.253 97 L HN 0.154 nan 8.230 nan 0.000 0.406 98 L N 4.925 126.189 121.223 0.068 0.000 2.614 98 L HA 0.945 5.287 4.340 0.004 0.000 0.264 98 L C -0.578 176.350 176.870 0.097 0.000 0.940 98 L CA 0.675 55.579 54.840 0.107 0.000 0.903 98 L CB 1.716 43.824 42.059 0.082 0.000 1.306 98 L HN 0.796 nan 8.230 nan 0.000 0.410 99 G N 2.525 111.394 108.800 0.115 0.000 2.650 99 G HA2 0.397 4.360 3.960 0.004 0.000 0.310 99 G HA3 0.397 4.360 3.960 0.004 0.000 0.310 99 G C -1.542 173.413 174.900 0.092 0.000 1.270 99 G CA -1.111 44.039 45.100 0.082 0.000 0.810 99 G HN 0.601 nan 8.290 nan 0.000 0.493 100 R N 0.809 121.346 120.500 0.060 0.000 2.486 100 R HA 0.355 4.697 4.340 0.004 0.000 0.303 100 R C -0.066 176.328 176.300 0.157 0.000 0.958 100 R CA 0.682 56.843 56.100 0.101 0.000 1.077 100 R CB -0.242 30.117 30.300 0.097 0.000 0.921 100 R HN 0.644 nan 8.270 nan 0.000 0.406 101 Q N 2.468 122.377 119.800 0.183 0.000 2.386 101 Q HA 0.544 4.887 4.340 0.004 0.000 0.274 101 Q C -1.307 174.792 176.000 0.164 0.000 1.011 101 Q CA -0.182 55.739 55.803 0.197 0.000 0.867 101 Q CB 1.833 30.729 28.738 0.263 0.000 1.409 101 Q HN 0.878 nan 8.270 nan 0.000 0.395 102 G N 1.335 110.210 108.800 0.123 0.000 2.359 102 G HA2 0.211 4.174 3.960 0.004 0.000 0.293 102 G HA3 0.211 4.174 3.960 0.004 0.000 0.293 102 G C -2.065 172.917 174.900 0.136 0.000 1.300 102 G CA -0.953 44.245 45.100 0.165 0.000 0.888 102 G HN 0.333 nan 8.290 nan 0.000 0.541 103 F N 0.728 120.782 119.950 0.174 0.000 2.390 103 F HA 0.643 5.173 4.527 0.004 0.000 0.361 103 F C 0.162 176.026 175.800 0.106 0.000 1.124 103 F CA -0.247 57.885 58.000 0.219 0.000 1.149 103 F CB 0.858 39.958 39.000 0.166 0.000 1.160 103 F HN 0.221 nan 8.300 nan 0.000 0.501 104 F N 3.153 123.162 119.950 0.099 0.000 2.375 104 F HA 0.574 5.104 4.527 0.004 0.000 0.333 104 F C 0.286 176.141 175.800 0.093 0.000 1.104 104 F CA -0.896 57.146 58.000 0.069 0.000 1.149 104 F CB 1.121 40.127 39.000 0.010 0.000 1.190 104 F HN 0.206 nan 8.300 nan 0.000 0.533 105 V N 0.325 120.362 119.914 0.204 0.000 3.074 105 V HA 0.655 4.778 4.120 0.004 0.000 0.314 105 V C -0.148 176.024 176.094 0.130 0.000 1.117 105 V CA -1.568 60.819 62.300 0.145 0.000 1.014 105 V CB 1.729 33.604 31.823 0.087 0.000 1.057 105 V HN 0.691 nan 8.190 nan 0.000 0.438 106 R N 0.650 121.208 120.500 0.098 0.000 2.738 106 R HA 0.119 4.462 4.340 0.004 0.000 0.268 106 R C 0.846 177.184 176.300 0.063 0.000 1.062 106 R CA 0.395 56.542 56.100 0.079 0.000 1.158 106 R CB 0.307 30.643 30.300 0.059 0.000 1.046 106 R HN 1.015 nan 8.270 nan 0.000 0.493 107 D N 0.885 121.318 120.400 0.055 0.000 2.144 107 D HA -0.175 4.468 4.640 0.004 0.000 0.199 107 D C 0.989 177.307 176.300 0.030 0.000 0.984 107 D CA 1.538 55.562 54.000 0.041 0.000 0.834 107 D CB 0.105 40.927 40.800 0.037 0.000 0.955 107 D HN 0.605 nan 8.370 nan 0.000 0.465 108 D N -0.441 119.978 120.400 0.030 0.000 2.328 108 D HA -0.044 4.598 4.640 0.004 0.000 0.226 108 D C 0.271 176.586 176.300 0.025 0.000 1.066 108 D CA -0.039 53.975 54.000 0.024 0.000 0.861 108 D CB -0.338 40.476 40.800 0.022 0.000 0.912 108 D HN 0.040 nan 8.370 nan 0.000 0.521 109 S N 1.896 117.614 115.700 0.030 0.000 2.564 109 S HA 0.143 4.616 4.470 0.004 0.000 0.278 109 S C -1.157 173.456 174.600 0.022 0.000 1.333 109 S CA -1.022 57.196 58.200 0.030 0.000 1.048 109 S CB 1.332 64.556 63.200 0.040 0.000 0.900 109 S HN -0.009 nan 8.310 nan 0.000 0.505 110 P HA 0.094 nan 4.420 nan 0.000 0.237 110 P C 0.038 177.346 177.300 0.012 0.000 1.178 110 P CA 0.426 63.534 63.100 0.014 0.000 0.766 110 P CB -0.084 31.624 31.700 0.014 0.000 0.876 111 I N 1.518 122.097 120.570 0.016 0.000 2.436 111 I HA 0.024 4.196 4.170 0.004 0.000 0.289 111 I C 1.514 177.633 176.117 0.004 0.000 1.083 111 I CA 0.329 61.636 61.300 0.012 0.000 1.372 111 I CB 0.759 38.772 38.000 0.021 0.000 1.408 111 I HN -0.025 nan 8.210 nan 0.000 0.516 112 T N 1.479 116.032 114.554 -0.002 0.000 2.954 112 T HA 0.473 4.825 4.350 0.004 0.000 0.252 112 T C 0.365 175.053 174.700 -0.020 0.000 0.983 112 T CA -0.089 62.004 62.100 -0.012 0.000 0.941 112 T CB 0.584 69.447 68.868 -0.008 0.000 1.141 112 T HN 0.534 nan 8.240 nan 0.000 0.500 113 A N 0.333 123.146 122.820 -0.012 0.000 2.469 113 A HA 0.934 5.257 4.320 0.004 0.000 0.299 113 A C 1.447 179.028 177.584 -0.005 0.000 1.098 113 A CA -0.311 51.718 52.037 -0.014 0.000 0.737 113 A CB 0.905 19.904 19.000 -0.003 0.000 1.312 113 A HN 0.395 nan 8.150 nan 0.000 0.414 114 A N 0.571 123.392 122.820 0.001 0.000 1.948 114 A HA 0.101 4.424 4.320 0.004 0.000 0.220 114 A C 2.251 179.847 177.584 0.020 0.000 1.177 114 A CA 2.738 54.788 52.037 0.021 0.000 0.636 114 A CB -1.072 17.974 19.000 0.076 0.000 0.815 114 A HN 1.990 nan 8.150 nan 0.000 0.449 115 A N -0.194 122.640 122.820 0.023 0.000 2.024 115 A HA -0.183 4.140 4.320 0.004 0.000 0.220 115 A C 1.536 179.125 177.584 0.007 0.000 1.164 115 A CA 1.724 53.770 52.037 0.016 0.000 0.643 115 A CB -0.502 18.508 19.000 0.016 0.000 0.806 115 A HN 0.503 nan 8.150 nan 0.000 0.451 116 D N -0.223 120.180 120.400 0.006 0.000 2.371 116 D HA 0.001 4.644 4.640 0.004 0.000 0.221 116 D C 1.504 177.806 176.300 0.003 0.000 0.986 116 D CA 0.427 54.430 54.000 0.005 0.000 0.899 116 D CB -0.081 40.722 40.800 0.005 0.000 0.902 116 D HN 0.488 nan 8.370 nan 0.000 0.530 117 L N 0.620 121.841 121.223 -0.003 0.000 2.478 117 L HA 0.051 4.394 4.340 0.004 0.000 0.223 117 L C 1.176 178.037 176.870 -0.014 0.000 1.140 117 L CA -0.196 54.636 54.840 -0.013 0.000 0.842 117 L CB -0.265 41.773 42.059 -0.035 0.000 0.953 117 L HN -0.120 nan 8.230 nan 0.000 0.452 118 A N 0.349 123.163 122.820 -0.009 0.000 2.548 118 A HA 0.352 4.674 4.320 0.004 0.000 0.247 118 A C 1.477 179.059 177.584 -0.004 0.000 1.067 118 A CA 0.643 52.675 52.037 -0.008 0.000 0.757 118 A CB -0.321 18.677 19.000 -0.004 0.000 0.996 118 A HN 0.566 nan 8.150 nan 0.000 0.504 119 G N 1.980 110.777 108.800 -0.006 0.000 2.168 119 G HA2 -0.233 3.729 3.960 0.004 0.000 0.263 119 G HA3 -0.233 3.729 3.960 0.004 0.000 0.263 119 G C 0.426 175.327 174.900 0.002 0.000 0.977 119 G CA 0.569 45.669 45.100 -0.001 0.000 0.659 119 G HN 0.827 nan 8.290 nan 0.000 0.533 120 R N -0.341 120.159 120.500 0.000 0.000 2.596 120 R HA 0.601 4.943 4.340 0.004 0.000 0.267 120 R C 0.461 176.767 176.300 0.010 0.000 1.026 120 R CA -0.822 55.282 56.100 0.008 0.000 1.087 120 R CB 0.499 30.805 30.300 0.010 0.000 1.132 120 R HN 0.291 nan 8.270 nan 0.000 0.531 121 R N 1.181 121.696 120.500 0.024 0.000 2.207 121 R HA 0.370 4.712 4.340 0.004 0.000 0.334 121 R C -0.253 176.077 176.300 0.050 0.000 1.013 121 R CA -0.420 55.699 56.100 0.032 0.000 0.858 121 R CB 0.726 31.049 30.300 0.038 0.000 1.094 121 R HN 0.298 nan 8.270 nan 0.000 0.457 122 I N 2.799 123.395 120.570 0.043 0.000 2.312 122 I HA 0.226 4.399 4.170 0.004 0.000 0.290 122 I C 0.961 177.157 176.117 0.133 0.000 1.008 122 I CA -0.560 60.786 61.300 0.078 0.000 1.226 122 I CB 1.145 39.125 38.000 -0.034 0.000 1.371 122 I HN 0.647 nan 8.210 nan 0.000 0.468 123 G N 6.461 115.378 108.800 0.196 0.000 2.349 123 G HA2 0.527 4.489 3.960 0.004 0.000 0.281 123 G HA3 0.527 4.489 3.960 0.004 0.000 0.281 123 G C -0.255 174.789 174.900 0.240 0.000 1.182 123 G CA -0.161 45.046 45.100 0.178 0.000 0.899 123 G HN 0.542 nan 8.290 nan 0.000 0.455 124 V N 0.000 120.020 119.914 0.177 0.000 3.087 124 V HA 0.781 4.903 4.120 0.004 0.000 0.306 124 V C 0.276 176.436 176.094 0.110 0.000 1.187 124 V CA -0.867 61.539 62.300 0.177 0.000 0.999 124 V CB 1.179 33.111 31.823 0.181 0.000 1.049 124 V HN 1.060 nan 8.190 nan 0.000 0.431 125 S N 1.919 117.677 115.700 0.096 0.000 2.576 125 S HA 0.470 4.943 4.470 0.004 0.000 0.272 125 S C 1.444 176.072 174.600 0.048 0.000 1.352 125 S CA 0.192 58.434 58.200 0.070 0.000 1.021 125 S CB 1.181 64.420 63.200 0.064 0.000 0.887 125 S HN 2.075 nan 8.310 nan 0.000 0.542 126 A N 2.331 125.177 122.820 0.043 0.000 1.972 126 A HA -0.026 4.296 4.320 0.004 0.000 0.219 126 A C 2.376 179.968 177.584 0.014 0.000 1.169 126 A CA 1.777 53.833 52.037 0.031 0.000 0.635 126 A CB -1.410 17.611 19.000 0.036 0.000 0.810 126 A HN 0.837 nan 8.150 nan 0.000 0.446 127 S N -0.173 115.531 115.700 0.006 0.000 2.356 127 S HA -0.052 4.421 4.470 0.004 0.000 0.223 127 S C 2.333 176.905 174.600 -0.047 0.000 1.032 127 S CA 1.214 59.398 58.200 -0.026 0.000 1.005 127 S CB -0.466 62.705 63.200 -0.047 0.000 0.867 127 S HN 0.812 nan 8.310 nan 0.000 0.449 128 A N 1.302 124.103 122.820 -0.032 0.000 1.933 128 A HA -0.023 4.299 4.320 0.004 0.000 0.218 128 A C 2.042 179.619 177.584 -0.012 0.000 1.175 128 A CA 1.097 53.117 52.037 -0.028 0.000 0.628 128 A CB -0.702 18.298 19.000 -0.001 0.000 0.814 128 A HN 0.499 nan 8.150 nan 0.000 0.444 129 I N -0.834 119.736 120.570 0.001 0.000 2.286 129 I HA -0.272 3.901 4.170 0.004 0.000 0.248 129 I C 2.733 178.840 176.117 -0.018 0.000 1.115 129 I CA 1.208 62.508 61.300 0.000 0.000 1.392 129 I CB -0.369 37.638 38.000 0.012 0.000 1.065 129 I HN 0.316 nan 8.210 nan 0.000 0.418 130 R N 0.761 121.244 120.500 -0.029 0.000 2.073 130 R HA -0.140 4.202 4.340 0.004 0.000 0.234 130 R C 2.316 178.572 176.300 -0.073 0.000 1.134 130 R CA 1.467 57.539 56.100 -0.047 0.000 0.952 130 R CB -0.422 29.845 30.300 -0.055 0.000 0.850 130 R HN 0.363 nan 8.270 nan 0.000 0.433 131 I N 0.899 121.418 120.570 -0.084 0.000 2.202 131 I HA -0.274 3.899 4.170 0.004 0.000 0.242 131 I C 2.312 178.388 176.117 -0.067 0.000 1.091 131 I CA 1.247 62.488 61.300 -0.098 0.000 1.368 131 I CB -0.287 37.670 38.000 -0.071 0.000 1.058 131 I HN 0.120 nan 8.210 nan 0.000 0.410 132 L N 0.251 121.453 121.223 -0.034 0.000 2.083 132 L HA -0.176 4.167 4.340 0.004 0.000 0.209 132 L C 2.525 179.375 176.870 -0.033 0.000 1.083 132 L CA 1.396 56.222 54.840 -0.023 0.000 0.752 132 L CB -0.453 41.600 42.059 -0.011 0.000 0.899 132 L HN 0.184 nan 8.230 nan 0.000 0.433 133 R N -0.237 120.242 120.500 -0.035 0.000 2.297 133 R HA 0.100 4.442 4.340 0.004 0.000 0.197 133 R C 1.156 177.430 176.300 -0.044 0.000 0.943 133 R CA 0.607 56.687 56.100 -0.033 0.000 1.038 133 R CB 0.116 30.401 30.300 -0.024 0.000 0.957 133 R HN 0.433 nan 8.270 nan 0.000 0.484 134 G N 1.902 110.664 108.800 -0.062 0.000 2.221 134 G HA2 -0.299 3.663 3.960 0.004 0.000 0.265 134 G HA3 -0.299 3.663 3.960 0.004 0.000 0.265 134 G C -0.194 174.668 174.900 -0.063 0.000 1.041 134 G CA 0.105 45.160 45.100 -0.075 0.000 0.807 134 G HN 0.390 nan 8.290 nan 0.000 0.502 135 Q N -0.724 119.042 119.800 -0.057 0.000 2.771 135 Q HA 0.463 4.806 4.340 0.004 0.000 0.247 135 Q C 1.397 177.372 176.000 -0.042 0.000 0.986 135 Q CA -0.656 55.123 55.803 -0.040 0.000 0.713 135 Q CB 0.840 29.563 28.738 -0.024 0.000 1.241 135 Q HN 0.366 nan 8.270 nan 0.000 0.488 136 L N 0.735 121.926 121.223 -0.053 0.000 2.551 136 L HA 0.013 4.355 4.340 0.004 0.000 0.228 136 L C 1.313 178.203 176.870 0.034 0.000 1.153 136 L CA 0.755 55.565 54.840 -0.050 0.000 0.851 136 L CB -0.754 41.239 42.059 -0.111 0.000 0.959 136 L HN 0.901 nan 8.230 nan 0.000 0.451 137 G N 2.159 110.976 108.800 0.029 0.000 2.651 137 G HA2 -0.451 3.512 3.960 0.004 0.000 0.315 137 G HA3 -0.451 3.512 3.960 0.004 0.000 0.315 137 G C 0.455 175.396 174.900 0.069 0.000 1.258 137 G CA 0.602 45.728 45.100 0.043 0.000 1.002 137 G HN 0.566 nan 8.290 nan 0.000 0.551 138 D N 0.097 120.539 120.400 0.070 0.000 2.324 138 D HA 0.100 4.742 4.640 0.004 0.000 0.235 138 D C 1.485 177.835 176.300 0.082 0.000 1.095 138 D CA 0.921 54.959 54.000 0.062 0.000 0.871 138 D CB -0.353 40.471 40.800 0.041 0.000 0.906 138 D HN 0.595 nan 8.370 nan 0.000 0.522 139 Y N 1.586 121.879 120.300 -0.011 0.000 2.062 139 Y HA -0.309 4.243 4.550 0.004 0.000 0.273 139 Y C 1.741 177.632 175.900 -0.014 0.000 1.206 139 Y CA 1.922 60.011 58.100 -0.018 0.000 1.125 139 Y CB -0.457 37.984 38.460 -0.031 0.000 0.951 139 Y HN 0.074 nan 8.280 nan 0.000 0.501 140 L N -0.157 120.998 121.223 -0.113 0.000 2.275 140 L HA -0.162 4.180 4.340 0.004 0.000 0.215 140 L C 1.930 178.707 176.870 -0.155 0.000 1.119 140 L CA 1.493 56.209 54.840 -0.206 0.000 0.790 140 L CB -0.446 41.587 42.059 -0.043 0.000 0.919 140 L HN 0.333 nan 8.230 nan 0.000 0.443 141 E N -0.305 119.841 120.200 -0.090 0.000 2.474 141 E HA 0.114 4.467 4.350 0.004 0.000 0.194 141 E C 0.465 177.032 176.600 -0.054 0.000 1.041 141 E CA -0.214 56.153 56.400 -0.055 0.000 0.874 141 E CB 0.316 30.005 29.700 -0.019 0.000 0.914 141 E HN 0.393 nan 8.360 nan 0.000 0.498 142 L N 2.799 123.973 121.223 -0.083 0.000 2.464 142 L HA 0.041 4.383 4.340 0.004 0.000 0.264 142 L C 0.822 177.670 176.870 -0.037 0.000 1.199 142 L CA -0.468 54.345 54.840 -0.045 0.000 0.818 142 L CB 0.253 42.288 42.059 -0.040 0.000 1.102 142 L HN 0.149 nan 8.230 nan 0.000 0.473 143 D N 0.931 121.346 120.400 0.023 0.000 2.360 143 D HA 0.078 4.721 4.640 0.004 0.000 0.242 143 D C -2.129 174.221 176.300 0.082 0.000 1.184 143 D CA -1.514 52.520 54.000 0.055 0.000 0.930 143 D CB 0.594 41.450 40.800 0.094 0.000 1.161 143 D HN 0.196 nan 8.370 nan 0.000 0.447 144 P HA -0.185 nan 4.420 nan 0.000 0.215 144 P C 1.413 178.872 177.300 0.264 0.000 1.163 144 P CA 1.304 64.496 63.100 0.154 0.000 0.894 144 P CB -0.068 31.743 31.700 0.186 0.000 0.791 145 W N 0.810 122.220 121.300 0.183 0.000 2.332 145 W HA -0.194 4.468 4.660 0.003 0.000 0.321 145 W C 2.099 178.782 176.519 0.273 0.000 1.219 145 W CA 1.638 59.156 57.345 0.290 0.000 1.277 145 W CB -0.651 28.888 29.460 0.130 0.000 1.161 145 W HN -0.125 nan 8.180 nan 0.000 0.476 146 R N 0.011 120.663 120.500 0.252 0.000 2.115 146 R HA -0.206 4.137 4.340 0.004 0.000 0.230 146 R C 2.341 178.667 176.300 0.044 0.000 1.111 146 R CA 1.658 57.831 56.100 0.123 0.000 0.976 146 R CB -0.719 29.678 30.300 0.163 0.000 0.870 146 R HN 0.402 nan 8.270 nan 0.000 0.445 147 Q N 0.229 120.043 119.800 0.022 0.000 2.050 147 Q HA -0.138 4.205 4.340 0.004 0.000 0.202 147 Q C 1.544 177.550 176.000 0.011 0.000 0.980 147 Q CA 1.950 57.728 55.803 -0.043 0.000 0.840 147 Q CB 0.075 28.695 28.738 -0.197 0.000 0.898 147 Q HN 0.197 nan 8.270 nan 0.000 0.424 148 T N 1.571 116.068 114.554 -0.096 0.000 2.788 148 T HA -0.100 4.253 4.350 0.004 0.000 0.268 148 T C 1.762 176.283 174.700 -0.298 0.000 1.044 148 T CA 1.002 62.938 62.100 -0.275 0.000 1.139 148 T CB -0.148 68.324 68.868 -0.660 0.000 0.867 148 T HN 0.257 nan 8.240 nan 0.000 0.454 149 L N 0.684 121.782 121.223 -0.207 0.000 2.131 149 L HA -0.091 4.252 4.340 0.004 0.000 0.210 149 L C 2.564 179.366 176.870 -0.114 0.000 1.092 149 L CA 0.809 55.560 54.840 -0.148 0.000 0.759 149 L CB -0.645 41.362 42.059 -0.088 0.000 0.903 149 L HN 0.181 nan 8.230 nan 0.000 0.435 150 V N 0.029 119.922 119.914 -0.036 0.000 2.358 150 V HA -0.247 3.875 4.120 0.004 0.000 0.246 150 V C 2.725 178.741 176.094 -0.130 0.000 1.047 150 V CA 1.743 64.031 62.300 -0.021 0.000 1.035 150 V CB -0.752 31.150 31.823 0.132 0.000 0.658 150 V HN 0.479 nan 8.190 nan 0.000 0.452 151 A N -0.331 122.419 122.820 -0.118 0.000 2.019 151 A HA -0.107 4.216 4.320 0.004 0.000 0.219 151 A C 2.098 179.463 177.584 -0.365 0.000 1.164 151 A CA 1.362 53.277 52.037 -0.204 0.000 0.644 151 A CB -0.534 18.394 19.000 -0.119 0.000 0.805 151 A HN 0.534 nan 8.150 nan 0.000 0.449 152 L N -0.624 120.310 121.223 -0.482 0.000 2.551 152 L HA -0.063 4.279 4.340 0.004 0.000 0.228 152 L C 2.418 178.778 176.870 -0.851 0.000 1.153 152 L CA 0.542 54.826 54.840 -0.926 0.000 0.851 152 L CB -0.564 40.996 42.059 -0.832 0.000 0.959 152 L HN 0.498 nan 8.230 nan 0.000 0.451 153 G N -0.999 107.543 108.800 -0.430 0.000 2.625 153 G HA2 -0.160 3.802 3.960 0.004 0.000 0.214 153 G HA3 -0.160 3.802 3.960 0.004 0.000 0.214 153 G C 1.632 176.369 174.900 -0.272 0.000 1.132 153 G CA 0.498 45.438 45.100 -0.268 0.000 0.782 153 G HN 0.313 nan 8.290 nan 0.000 0.538 154 S N 0.117 115.602 115.700 -0.357 0.000 2.383 154 S HA -0.115 4.358 4.470 0.004 0.000 0.229 154 S C 1.985 176.364 174.600 -0.369 0.000 1.030 154 S CA 0.981 59.043 58.200 -0.230 0.000 1.002 154 S CB -0.239 62.857 63.200 -0.174 0.000 0.829 154 S HN 0.632 nan 8.310 nan 0.000 0.467 155 W N 1.822 122.857 121.300 -0.441 0.000 2.333 155 W HA -0.064 4.599 4.660 0.005 0.000 0.316 155 W C 2.250 178.222 176.519 -0.912 0.000 1.215 155 W CA 0.651 57.568 57.345 -0.713 0.000 1.278 155 W CB -1.376 27.495 29.460 -0.980 0.000 1.154 155 W HN 0.462 nan 8.180 nan 0.000 0.486 156 E N 0.227 120.078 120.200 -0.581 0.000 2.077 156 E HA -0.121 4.231 4.350 0.004 0.000 0.193 156 E C 2.419 178.931 176.600 -0.146 0.000 0.989 156 E CA 1.466 57.549 56.400 -0.530 0.000 0.800 156 E CB -0.462 29.131 29.700 -0.178 0.000 0.746 156 E HN 0.108 nan 8.360 nan 0.000 0.452 157 A N 1.508 124.260 122.820 -0.114 0.000 1.851 157 A HA -0.238 4.084 4.320 0.004 0.000 0.216 157 A C 2.129 179.687 177.584 -0.043 0.000 1.195 157 A CA 1.770 53.803 52.037 -0.007 0.000 0.622 157 A CB -0.520 18.542 19.000 0.103 0.000 0.831 157 A HN 0.085 nan 8.150 nan 0.000 0.444 158 R N -0.631 119.738 120.500 -0.219 0.000 2.096 158 R HA -0.074 4.269 4.340 0.004 0.000 0.235 158 R C 2.313 178.377 176.300 -0.394 0.000 1.127 158 R CA 1.307 57.164 56.100 -0.404 0.000 0.968 158 R CB -0.371 29.468 30.300 -0.770 0.000 0.861 158 R HN 0.475 nan 8.270 nan 0.000 0.440 159 A N 0.903 123.594 122.820 -0.214 0.000 1.902 159 A HA -0.165 4.157 4.320 0.004 0.000 0.217 159 A C 1.987 179.714 177.584 0.239 0.000 1.181 159 A CA 1.131 53.196 52.037 0.047 0.000 0.623 159 A CB -0.525 18.497 19.000 0.038 0.000 0.818 159 A HN 0.362 nan 8.150 nan 0.000 0.443 160 L N -0.239 121.107 121.223 0.205 0.000 2.056 160 L HA -0.060 4.282 4.340 0.004 0.000 0.207 160 L C 2.296 179.145 176.870 -0.035 0.000 1.078 160 L CA 1.542 56.340 54.840 -0.071 0.000 0.749 160 L CB -0.505 41.424 42.059 -0.216 0.000 0.901 160 L HN 0.403 nan 8.230 nan 0.000 0.433 161 L N -1.221 120.000 121.223 -0.003 0.000 2.012 161 L HA -0.286 4.056 4.340 0.004 0.000 0.210 161 L C 2.537 179.499 176.870 0.153 0.000 1.073 161 L CA 1.773 56.640 54.840 0.046 0.000 0.748 161 L CB -0.859 41.231 42.059 0.052 0.000 0.891 161 L HN 0.428 nan 8.230 nan 0.000 0.431 162 H N -1.300 117.810 119.070 0.066 0.000 2.387 162 H HA -0.136 4.422 4.556 0.004 0.000 0.299 162 H C 2.311 177.726 175.328 0.146 0.000 1.090 162 H CA 1.317 57.415 56.048 0.083 0.000 1.332 162 H CB 0.104 29.924 29.762 0.097 0.000 1.386 162 H HN 0.308 nan 8.280 nan 0.000 0.516 163 T N 1.111 115.833 114.554 0.280 0.000 2.737 163 T HA -0.108 4.245 4.350 0.004 0.000 0.265 163 T C 2.178 176.975 174.700 0.163 0.000 1.038 163 T CA 0.796 63.037 62.100 0.236 0.000 1.144 163 T CB -0.234 68.722 68.868 0.148 0.000 0.866 163 T HN 0.211 nan 8.240 nan 0.000 0.434 164 L N 0.866 122.131 121.223 0.070 0.000 2.131 164 L HA -0.100 4.242 4.340 0.004 0.000 0.210 164 L C 2.666 179.565 176.870 0.047 0.000 1.092 164 L CA 1.286 56.145 54.840 0.031 0.000 0.759 164 L CB -0.663 41.389 42.059 -0.011 0.000 0.903 164 L HN 0.369 nan 8.230 nan 0.000 0.435 165 E N -0.760 119.468 120.200 0.047 0.000 2.160 165 E HA -0.228 4.125 4.350 0.004 0.000 0.195 165 E C 1.993 178.558 176.600 -0.059 0.000 0.991 165 E CA 0.862 57.248 56.400 -0.024 0.000 0.810 165 E CB -0.159 29.497 29.700 -0.073 0.000 0.742 165 E HN 0.589 nan 8.360 nan 0.000 0.466 166 H N -0.649 118.428 119.070 0.012 0.000 2.489 166 H HA -0.027 4.531 4.556 0.004 0.000 0.293 166 H C 1.821 177.149 175.328 0.000 0.000 1.066 166 H CA 1.368 57.419 56.048 0.005 0.000 1.305 166 H CB 0.186 29.955 29.762 0.011 0.000 1.386 166 H HN 0.205 nan 8.280 nan 0.000 0.551 167 G N -0.161 108.700 108.800 0.102 0.000 3.453 167 G HA2 0.019 3.981 3.960 0.004 0.000 0.263 167 G HA3 0.019 3.981 3.960 0.004 0.000 0.263 167 G C -0.048 174.867 174.900 0.024 0.000 1.060 167 G CA -0.269 44.863 45.100 0.054 0.000 0.793 167 G HN 0.145 nan 8.290 nan 0.000 0.532 168 E N -0.476 119.732 120.200 0.013 0.000 2.476 168 E HA -0.171 4.182 4.350 0.004 0.000 0.251 168 E C 0.056 176.656 176.600 -0.000 0.000 1.130 168 E CA 0.597 56.996 56.400 -0.001 0.000 0.736 168 E CB -1.839 27.860 29.700 -0.002 0.000 1.298 168 E HN 0.455 nan 8.360 nan 0.000 0.400 169 L N -0.659 120.565 121.223 0.002 0.000 2.334 169 L HA 0.746 5.088 4.340 0.004 0.000 0.270 169 L C 1.167 178.033 176.870 -0.008 0.000 1.018 169 L CA -0.458 54.379 54.840 -0.004 0.000 0.811 169 L CB 1.743 43.797 42.059 -0.008 0.000 1.271 169 L HN 0.090 nan 8.230 nan 0.000 0.443 170 G N -0.249 108.544 108.800 -0.012 0.000 2.644 170 G HA2 0.463 4.425 3.960 0.004 0.000 0.307 170 G HA3 0.463 4.425 3.960 0.004 0.000 0.307 170 G C 0.616 175.502 174.900 -0.022 0.000 1.250 170 G CA -0.513 44.579 45.100 -0.014 0.000 0.996 170 G HN 0.333 nan 8.290 nan 0.000 0.489 171 V N 0.966 120.866 119.914 -0.024 0.000 2.490 171 V HA -0.136 3.987 4.120 0.004 0.000 0.250 171 V C 2.488 178.566 176.094 -0.026 0.000 1.061 171 V CA 2.254 64.535 62.300 -0.031 0.000 1.064 171 V CB -0.476 31.331 31.823 -0.027 0.000 0.670 171 V HN 0.870 nan 8.190 nan 0.000 0.461 172 D N -0.682 119.706 120.400 -0.020 0.000 2.378 172 D HA -0.170 4.472 4.640 0.004 0.000 0.222 172 D C 1.128 177.419 176.300 -0.015 0.000 0.980 172 D CA 0.778 54.769 54.000 -0.015 0.000 0.907 172 D CB -0.265 40.528 40.800 -0.012 0.000 0.899 172 D HN 0.397 nan 8.370 nan 0.000 0.527 173 D N 0.497 120.886 120.400 -0.019 0.000 2.339 173 D HA 0.038 4.681 4.640 0.004 0.000 0.217 173 D C 0.923 177.211 176.300 -0.020 0.000 1.050 173 D CA 0.188 54.178 54.000 -0.017 0.000 0.856 173 D CB 1.332 42.122 40.800 -0.016 0.000 0.922 173 D HN 0.281 nan 8.370 nan 0.000 0.518 174 V N -2.100 117.798 119.914 -0.027 0.000 3.126 174 V HA 0.523 4.645 4.120 0.004 0.000 0.314 174 V C -0.578 175.505 176.094 -0.020 0.000 1.138 174 V CA -1.078 61.205 62.300 -0.029 0.000 1.034 174 V CB 2.810 34.600 31.823 -0.056 0.000 1.075 174 V HN -0.209 nan 8.190 nan 0.000 0.442 175 E N 1.510 121.703 120.200 -0.011 0.000 2.113 175 E HA 0.530 4.882 4.350 0.004 0.000 0.273 175 E C -1.226 175.377 176.600 0.005 0.000 0.924 175 E CA -0.712 55.688 56.400 -0.001 0.000 0.764 175 E CB 1.457 31.161 29.700 0.007 0.000 1.104 175 E HN 0.758 nan 8.360 nan 0.000 0.406 176 L N 4.729 125.956 121.223 0.006 0.000 2.313 176 L HA 0.316 4.658 4.340 0.004 0.000 0.282 176 L C -0.605 176.284 176.870 0.032 0.000 1.092 176 L CA -0.716 54.135 54.840 0.019 0.000 0.831 176 L CB 1.044 43.111 42.059 0.014 0.000 1.159 176 L HN 0.340 nan 8.230 nan 0.000 0.442 177 V N 5.035 124.978 119.914 0.049 0.000 2.409 177 V HA 0.319 4.442 4.120 0.004 0.000 0.291 177 V C -2.190 173.940 176.094 0.060 0.000 1.020 177 V CA -1.979 60.351 62.300 0.050 0.000 0.848 177 V CB 1.733 33.587 31.823 0.052 0.000 0.990 177 V HN 0.590 nan 8.190 nan 0.000 0.430 178 P HA 0.318 nan 4.420 nan 0.000 0.267 178 P C -0.480 176.855 177.300 0.058 0.000 1.209 178 P CA 0.357 63.489 63.100 0.054 0.000 0.763 178 P CB 0.336 32.062 31.700 0.043 0.000 0.816 179 I N -1.122 119.489 120.570 0.069 0.000 3.279 179 I HA 0.646 4.819 4.170 0.004 0.000 0.315 179 I C -0.657 175.501 176.117 0.068 0.000 1.187 179 I CA -1.278 60.061 61.300 0.066 0.000 0.953 179 I CB 2.238 40.283 38.000 0.075 0.000 1.279 179 I HN 0.065 nan 8.210 nan 0.000 0.465 180 S N 1.505 117.241 115.700 0.060 0.000 2.475 180 S HA 0.501 4.973 4.470 0.004 0.000 0.281 180 S C -0.460 174.181 174.600 0.067 0.000 1.198 180 S CA -0.243 57.995 58.200 0.064 0.000 1.063 180 S CB 0.583 63.814 63.200 0.050 0.000 0.972 180 S HN 0.694 nan 8.310 nan 0.000 0.486 181 S N 5.272 121.028 115.700 0.093 0.000 2.473 181 S HA 0.623 5.095 4.470 0.004 0.000 0.307 181 S C -2.770 171.903 174.600 0.122 0.000 1.094 181 S CA -1.832 56.438 58.200 0.116 0.000 1.070 181 S CB 1.174 64.478 63.200 0.173 0.000 1.019 181 S HN 0.703 nan 8.310 nan 0.000 0.480 182 P HA 0.184 nan 4.420 nan 0.000 0.263 182 P C 0.901 178.264 177.300 0.105 0.000 1.195 182 P CA 1.061 64.082 63.100 -0.131 0.000 0.762 182 P CB 0.382 31.625 31.700 -0.762 0.000 0.799 183 G N 2.135 111.049 108.800 0.191 0.000 2.284 183 G HA2 -0.305 3.658 3.960 0.004 0.000 0.247 183 G HA3 -0.305 3.658 3.960 0.004 0.000 0.247 183 G C 0.729 175.899 174.900 0.450 0.000 1.012 183 G CA 0.283 45.628 45.100 0.409 0.000 0.618 183 G HN 0.407 nan 8.290 nan 0.000 0.521 184 V N 0.505 120.620 119.914 0.334 0.000 2.581 184 V HA 0.191 4.313 4.120 0.004 0.000 0.240 184 V C 0.798 176.990 176.094 0.164 0.000 1.054 184 V CA 1.493 63.899 62.300 0.178 0.000 1.076 184 V CB 0.066 31.965 31.823 0.126 0.000 0.748 184 V HN 0.365 nan 8.190 nan 0.000 0.474 185 D N 1.616 122.128 120.400 0.186 0.000 2.485 185 D HA 0.336 4.979 4.640 0.004 0.000 0.221 185 D C -0.851 175.584 176.300 0.225 0.000 1.112 185 D CA 0.332 54.434 54.000 0.170 0.000 0.911 185 D CB 1.700 42.576 40.800 0.127 0.000 1.019 185 D HN 0.122 nan 8.370 nan 0.000 0.516 186 V N 3.939 124.022 119.914 0.283 0.000 2.320 186 V HA 0.209 4.331 4.120 0.004 0.000 0.268 186 V C -2.227 174.090 176.094 0.371 0.000 1.021 186 V CA -1.630 60.881 62.300 0.351 0.000 0.813 186 V CB 1.324 33.456 31.823 0.514 0.000 1.054 186 V HN 0.194 nan 8.190 nan 0.000 0.444 187 P HA 0.112 nan 4.420 nan 0.000 0.267 187 P C 1.046 178.401 177.300 0.092 0.000 1.200 187 P CA 0.259 63.455 63.100 0.159 0.000 0.772 187 P CB 0.989 32.740 31.700 0.086 0.000 0.855 188 A N 3.779 126.619 122.820 0.033 0.000 1.948 188 A HA -0.240 4.082 4.320 0.004 0.000 0.220 188 A C 1.880 179.373 177.584 -0.151 0.000 1.177 188 A CA 1.752 53.698 52.037 -0.152 0.000 0.636 188 A CB -0.993 17.931 19.000 -0.126 0.000 0.815 188 A HN 0.699 nan 8.150 nan 0.000 0.449 189 E N 0.088 120.243 120.200 -0.076 0.000 2.110 189 E HA -0.312 4.041 4.350 0.004 0.000 0.193 189 E C 2.029 178.579 176.600 -0.083 0.000 0.988 189 E CA 1.526 57.881 56.400 -0.075 0.000 0.804 189 E CB -0.724 28.952 29.700 -0.041 0.000 0.745 189 E HN 0.839 nan 8.360 nan 0.000 0.458 190 Q N 0.487 120.251 119.800 -0.060 0.000 2.084 190 Q HA -0.140 4.202 4.340 0.004 0.000 0.202 190 Q C 2.392 178.318 176.000 -0.124 0.000 0.978 190 Q CA 1.142 56.906 55.803 -0.066 0.000 0.844 190 Q CB -0.060 28.668 28.738 -0.017 0.000 0.898 190 Q HN 0.293 nan 8.270 nan 0.000 0.426 191 L N 1.094 122.218 121.223 -0.166 0.000 2.017 191 L HA -0.172 4.171 4.340 0.004 0.000 0.208 191 L C 2.109 178.826 176.870 -0.256 0.000 1.073 191 L CA 1.863 56.542 54.840 -0.268 0.000 0.745 191 L CB -0.469 41.297 42.059 -0.488 0.000 0.894 191 L HN 0.185 nan 8.230 nan 0.000 0.432 192 E N 0.166 120.223 120.200 -0.238 0.000 2.085 192 E HA -0.251 4.101 4.350 0.004 0.000 0.194 192 E C 2.084 178.598 176.600 -0.145 0.000 0.994 192 E CA 1.682 57.967 56.400 -0.192 0.000 0.801 192 E CB -0.194 29.408 29.700 -0.164 0.000 0.743 192 E HN 0.687 nan 8.360 nan 0.000 0.453 193 E N 0.638 120.763 120.200 -0.125 0.000 2.358 193 E HA -0.005 4.348 4.350 0.004 0.000 0.195 193 E C 0.715 177.252 176.600 -0.105 0.000 1.010 193 E CA -0.085 56.256 56.400 -0.099 0.000 0.856 193 E CB 0.188 29.840 29.700 -0.080 0.000 0.795 193 E HN -0.102 nan 8.360 nan 0.000 0.504 194 S N -0.128 115.492 115.700 -0.133 0.000 2.549 194 S HA 0.266 4.738 4.470 0.004 0.000 0.279 194 S C 1.116 175.642 174.600 -0.124 0.000 1.321 194 S CA 0.041 58.158 58.200 -0.138 0.000 1.054 194 S CB 1.246 64.334 63.200 -0.188 0.000 0.899 194 S HN 0.254 nan 8.310 nan 0.000 0.497 195 A N 4.124 126.884 122.820 -0.100 0.000 1.883 195 A HA 0.114 4.436 4.320 0.004 0.000 0.217 195 A C 1.330 178.859 177.584 -0.092 0.000 1.186 195 A CA 1.919 53.907 52.037 -0.082 0.000 0.624 195 A CB -0.979 17.985 19.000 -0.060 0.000 0.822 195 A HN 1.077 nan 8.150 nan 0.000 0.444 196 T N -5.722 108.767 114.554 -0.108 0.000 2.754 196 T HA 0.418 4.770 4.350 0.004 0.000 0.296 196 T C 0.329 174.931 174.700 -0.162 0.000 1.205 196 T CA 0.147 62.175 62.100 -0.120 0.000 1.009 196 T CB 1.128 69.942 68.868 -0.090 0.000 1.368 196 T HN 0.828 nan 8.240 nan 0.000 0.509 197 V N -1.750 118.056 119.914 -0.179 0.000 3.577 197 V HA 0.393 4.515 4.120 0.004 0.000 0.294 197 V C 0.570 176.565 176.094 -0.165 0.000 1.317 197 V CA -0.381 61.786 62.300 -0.221 0.000 1.169 197 V CB -1.607 30.056 31.823 -0.266 0.000 1.011 197 V HN 0.723 nan 8.190 nan 0.000 0.426 198 K N 1.243 121.576 120.400 -0.111 0.000 2.355 198 K HA 0.335 4.658 4.320 0.004 0.000 0.270 198 K C 1.563 178.171 176.600 0.013 0.000 1.003 198 K CA 0.422 56.691 56.287 -0.029 0.000 0.957 198 K CB 1.043 33.537 32.500 -0.010 0.000 0.939 198 K HN 0.297 nan 8.250 nan 0.000 0.482 199 G N 1.761 110.647 108.800 0.144 0.000 2.450 199 G HA2 -0.310 3.653 3.960 0.004 0.000 0.220 199 G HA3 -0.310 3.653 3.960 0.004 0.000 0.220 199 G C 1.428 176.450 174.900 0.204 0.000 1.130 199 G CA 1.067 46.359 45.100 0.321 0.000 0.760 199 G HN 0.689 nan 8.290 nan 0.000 0.557 200 A N 0.550 123.438 122.820 0.113 0.000 2.019 200 A HA -0.023 4.299 4.320 0.004 0.000 0.219 200 A C 2.048 179.642 177.584 0.018 0.000 1.164 200 A CA 2.081 54.161 52.037 0.071 0.000 0.644 200 A CB -0.151 18.878 19.000 0.049 0.000 0.805 200 A HN 0.309 nan 8.150 nan 0.000 0.449 201 D N -1.188 119.195 120.400 -0.029 0.000 2.338 201 D HA 0.031 4.673 4.640 0.004 0.000 0.224 201 D C 1.757 177.964 176.300 -0.154 0.000 0.967 201 D CA 0.618 54.571 54.000 -0.079 0.000 0.896 201 D CB -0.252 40.495 40.800 -0.089 0.000 1.028 201 D HN 0.329 nan 8.370 nan 0.000 0.493 202 L N -0.402 120.657 121.223 -0.273 0.000 2.209 202 L HA 0.091 4.434 4.340 0.004 0.000 0.207 202 L C 0.100 176.551 176.870 -0.699 0.000 1.094 202 L CA 1.241 55.740 54.840 -0.569 0.000 0.790 202 L CB 0.028 41.563 42.059 -0.874 0.000 0.932 202 L HN -0.178 nan 8.230 nan 0.000 0.447 203 F N 1.283 121.256 119.950 0.039 0.000 2.542 203 F HA 0.427 4.956 4.527 0.003 0.000 0.323 203 F C -2.199 173.570 175.800 -0.052 0.000 1.411 203 F CA -2.841 55.144 58.000 -0.025 0.000 1.124 203 F CB -0.392 38.652 39.000 0.074 0.000 1.331 203 F HN -0.018 nan 8.300 nan 0.000 0.560 204 P HA 0.090 nan 4.420 nan 0.000 0.275 204 P C -0.173 177.114 177.300 -0.022 0.000 1.227 204 P CA 0.087 63.200 63.100 0.022 0.000 0.781 204 P CB 0.974 32.670 31.700 -0.006 0.000 0.906 205 D N 0.980 121.370 120.400 -0.018 0.000 2.704 205 D HA -0.128 4.515 4.640 0.004 0.000 0.232 205 D C 1.256 177.487 176.300 -0.116 0.000 1.183 205 D CA 0.231 54.202 54.000 -0.048 0.000 0.647 205 D CB -1.354 39.424 40.800 -0.036 0.000 1.013 205 D HN 0.103 nan 8.370 nan 0.000 0.415 206 V N 0.619 120.399 119.914 -0.223 0.000 2.261 206 V HA -0.309 3.813 4.120 0.004 0.000 0.246 206 V C 2.782 178.722 176.094 -0.256 0.000 1.047 206 V CA 2.551 64.611 62.300 -0.399 0.000 1.015 206 V CB -0.518 30.679 31.823 -1.044 0.000 0.642 206 V HN 0.597 nan 8.190 nan 0.000 0.446 207 A N -0.203 122.511 122.820 -0.177 0.000 1.940 207 A HA -0.291 4.032 4.320 0.004 0.000 0.219 207 A C 2.401 179.925 177.584 -0.099 0.000 1.176 207 A CA 2.194 54.154 52.037 -0.128 0.000 0.631 207 A CB -0.641 18.305 19.000 -0.090 0.000 0.814 207 A HN 0.509 nan 8.150 nan 0.000 0.446 208 R N -0.658 119.794 120.500 -0.080 0.000 2.081 208 R HA -0.123 4.219 4.340 0.004 0.000 0.235 208 R C 2.256 178.522 176.300 -0.056 0.000 1.131 208 R CA 1.628 57.694 56.100 -0.056 0.000 0.960 208 R CB -0.648 29.626 30.300 -0.044 0.000 0.856 208 R HN 0.467 nan 8.270 nan 0.000 0.436 209 G N 0.008 108.764 108.800 -0.073 0.000 2.402 209 G HA2 -0.250 3.712 3.960 0.004 0.000 0.216 209 G HA3 -0.250 3.712 3.960 0.004 0.000 0.216 209 G C 1.215 176.081 174.900 -0.056 0.000 1.162 209 G CA 0.367 45.430 45.100 -0.062 0.000 0.777 209 G HN 0.399 nan 8.290 nan 0.000 0.539 210 Q N 0.205 119.956 119.800 -0.082 0.000 2.119 210 Q HA 0.045 4.387 4.340 0.004 0.000 0.201 210 Q C 2.977 178.952 176.000 -0.042 0.000 0.972 210 Q CA 1.081 56.843 55.803 -0.068 0.000 0.847 210 Q CB -0.225 28.444 28.738 -0.114 0.000 0.903 210 Q HN 0.472 nan 8.270 nan 0.000 0.433 211 A N 1.212 124.003 122.820 -0.048 0.000 1.933 211 A HA -0.093 4.229 4.320 0.004 0.000 0.218 211 A C 2.299 179.880 177.584 -0.006 0.000 1.175 211 A CA 1.495 53.518 52.037 -0.023 0.000 0.628 211 A CB -0.645 18.339 19.000 -0.027 0.000 0.814 211 A HN 0.385 nan 8.150 nan 0.000 0.444 212 A N -0.541 122.272 122.820 -0.012 0.000 1.898 212 A HA 0.018 4.340 4.320 0.004 0.000 0.216 212 A C 2.216 179.804 177.584 0.007 0.000 1.181 212 A CA 1.695 53.730 52.037 -0.003 0.000 0.620 212 A CB -0.889 18.106 19.000 -0.008 0.000 0.819 212 A HN 0.361 nan 8.150 nan 0.000 0.442 213 V N 0.221 120.140 119.914 0.007 0.000 2.295 213 V HA -0.270 3.853 4.120 0.004 0.000 0.246 213 V C 2.572 178.686 176.094 0.033 0.000 1.049 213 V CA 2.024 64.336 62.300 0.021 0.000 1.024 213 V CB -0.742 31.096 31.823 0.025 0.000 0.648 213 V HN 0.576 nan 8.190 nan 0.000 0.447 214 L N -0.034 121.211 121.223 0.036 0.000 2.083 214 L HA -0.139 4.203 4.340 0.004 0.000 0.209 214 L C 2.711 179.605 176.870 0.040 0.000 1.083 214 L CA 1.483 56.353 54.840 0.050 0.000 0.752 214 L CB -0.806 41.290 42.059 0.061 0.000 0.899 214 L HN 0.371 nan 8.230 nan 0.000 0.433 215 A N 0.186 123.024 122.820 0.029 0.000 1.972 215 A HA -0.211 4.111 4.320 0.004 0.000 0.219 215 A C 2.511 180.108 177.584 0.023 0.000 1.169 215 A CA 1.879 53.931 52.037 0.024 0.000 0.635 215 A CB -0.596 18.414 19.000 0.016 0.000 0.810 215 A HN 0.534 nan 8.150 nan 0.000 0.446 216 S N -1.594 114.120 115.700 0.023 0.000 2.447 216 S HA 0.252 4.724 4.470 0.004 0.000 0.233 216 S C 1.675 176.290 174.600 0.026 0.000 1.006 216 S CA 1.355 59.568 58.200 0.022 0.000 0.957 216 S CB -0.654 62.559 63.200 0.022 0.000 0.773 216 S HN 1.971 nan 8.310 nan 0.000 0.507 217 G N 1.237 110.056 108.800 0.032 0.000 2.162 217 G HA2 -0.280 3.682 3.960 0.004 0.000 0.260 217 G HA3 -0.280 3.682 3.960 0.004 0.000 0.260 217 G C 0.383 175.305 174.900 0.036 0.000 0.976 217 G CA 0.486 45.606 45.100 0.034 0.000 0.655 217 G HN 0.528 nan 8.290 nan 0.000 0.533 218 D N -0.479 119.943 120.400 0.036 0.000 2.218 218 D HA 0.115 4.757 4.640 0.004 0.000 0.204 218 D C 1.613 177.940 176.300 0.045 0.000 0.976 218 D CA 1.840 55.862 54.000 0.037 0.000 0.853 218 D CB 0.096 40.917 40.800 0.035 0.000 0.939 218 D HN 1.180 nan 8.370 nan 0.000 0.481 219 V N -3.300 116.648 119.914 0.055 0.000 3.114 219 V HA 0.381 4.503 4.120 0.004 0.000 0.308 219 V C 0.168 176.307 176.094 0.075 0.000 1.168 219 V CA -0.862 61.480 62.300 0.069 0.000 1.015 219 V CB 2.549 34.426 31.823 0.089 0.000 1.050 219 V HN -0.322 nan 8.190 nan 0.000 0.433 220 D N 1.291 121.739 120.400 0.080 0.000 2.271 220 D HA 0.433 5.075 4.640 0.004 0.000 0.206 220 D C 0.653 177.024 176.300 0.119 0.000 0.967 220 D CA 1.764 55.813 54.000 0.082 0.000 0.867 220 D CB 1.249 42.087 40.800 0.062 0.000 0.960 220 D HN 1.015 nan 8.370 nan 0.000 0.509 221 A N 0.240 123.158 122.820 0.163 0.000 2.606 221 A HA 0.628 4.950 4.320 0.004 0.000 0.293 221 A C -1.764 176.025 177.584 0.341 0.000 1.082 221 A CA -0.720 51.470 52.037 0.256 0.000 0.685 221 A CB 1.466 20.641 19.000 0.292 0.000 1.284 221 A HN 0.076 nan 8.150 nan 0.000 0.408 222 L N -1.842 119.599 121.223 0.363 0.000 2.540 222 L HA 0.765 5.107 4.340 0.004 0.000 0.256 222 L C -0.874 175.996 176.870 0.001 0.000 1.001 222 L CA -0.782 54.217 54.840 0.264 0.000 0.843 222 L CB 1.072 43.220 42.059 0.149 0.000 1.436 222 L HN 0.783 nan 8.230 nan 0.000 0.410 223 Y N 0.647 120.660 120.300 -0.478 0.000 2.319 223 Y HA 0.724 5.276 4.550 0.004 0.000 0.328 223 Y C 0.117 175.891 175.900 -0.210 0.000 1.133 223 Y CA 0.606 58.273 58.100 -0.722 0.000 1.265 223 Y CB 1.284 39.201 38.460 -0.904 0.000 1.218 223 Y HN 0.925 nan 8.280 nan 0.000 0.508 224 S N 6.509 121.751 115.700 -0.764 0.000 2.541 224 S HA 0.775 5.247 4.470 0.004 0.000 0.271 224 S C -1.753 172.587 174.600 -0.434 0.000 1.133 224 S CA -0.491 57.418 58.200 -0.485 0.000 0.876 224 S CB 0.763 63.638 63.200 -0.541 0.000 1.105 224 S HN 0.845 nan 8.310 nan 0.000 0.470 225 W N 3.102 124.110 121.300 -0.487 0.000 2.803 225 W HA 0.656 5.320 4.660 0.005 0.000 0.424 225 W C -1.459 174.856 176.519 -0.340 0.000 1.092 225 W CA -1.176 55.950 57.345 -0.364 0.000 1.184 225 W CB -1.114 28.121 29.460 -0.374 0.000 1.470 225 W HN 0.909 nan 8.180 nan 0.000 0.598 226 L N -1.695 119.207 121.223 -0.535 0.000 3.233 226 L HA -0.277 4.065 4.340 0.004 0.000 0.335 226 L C -1.618 174.848 176.870 -0.674 0.000 1.091 226 L CA 0.012 54.356 54.840 -0.826 0.000 1.236 226 L CB -1.734 39.410 42.059 -1.526 0.000 1.164 226 L HN 0.281 nan 8.230 nan 0.000 0.490 227 P HA -0.131 nan 4.420 nan 0.000 0.225 227 P C 1.159 178.288 177.300 -0.284 0.000 1.148 227 P CA 1.560 64.297 63.100 -0.605 0.000 0.779 227 P CB -0.030 31.272 31.700 -0.664 0.000 0.780 228 W N 0.270 121.376 121.300 -0.323 0.000 2.338 228 W HA -0.024 4.638 4.660 0.003 0.000 0.304 228 W C 2.389 178.722 176.519 -0.310 0.000 1.212 228 W CA 0.944 58.127 57.345 -0.270 0.000 1.264 228 W CB -1.935 27.372 29.460 -0.255 0.000 1.142 228 W HN -0.003 nan 8.180 nan 0.000 0.512 229 A N 0.711 123.455 122.820 -0.127 0.000 1.972 229 A HA -0.013 4.309 4.320 0.004 0.000 0.219 229 A C 2.429 179.891 177.584 -0.204 0.000 1.169 229 A CA 2.123 53.973 52.037 -0.312 0.000 0.635 229 A CB -1.330 17.580 19.000 -0.149 0.000 0.810 229 A HN 0.268 nan 8.150 nan 0.000 0.446 230 G N -0.273 108.443 108.800 -0.141 0.000 2.421 230 G HA2 -0.221 3.741 3.960 0.004 0.000 0.216 230 G HA3 -0.221 3.741 3.960 0.004 0.000 0.216 230 G C 1.425 176.278 174.900 -0.079 0.000 1.171 230 G CA 0.964 46.004 45.100 -0.100 0.000 0.775 230 G HN 0.657 nan 8.290 nan 0.000 0.543 231 E N -0.306 119.844 120.200 -0.085 0.000 2.152 231 E HA -0.024 4.328 4.350 0.004 0.000 0.192 231 E C 2.379 178.931 176.600 -0.080 0.000 0.983 231 E CA 0.331 56.695 56.400 -0.060 0.000 0.818 231 E CB -0.092 29.588 29.700 -0.034 0.000 0.758 231 E HN 0.340 nan 8.360 nan 0.000 0.467 232 L N 1.444 122.575 121.223 -0.153 0.000 2.056 232 L HA -0.192 4.151 4.340 0.004 0.000 0.207 232 L C 2.382 179.191 176.870 -0.102 0.000 1.078 232 L CA 1.817 56.534 54.840 -0.205 0.000 0.749 232 L CB -0.411 41.365 42.059 -0.471 0.000 0.901 232 L HN 0.028 nan 8.230 nan 0.000 0.433 233 Q N -0.881 118.892 119.800 -0.045 0.000 2.226 233 Q HA -0.159 4.183 4.340 0.004 0.000 0.204 233 Q C 1.989 178.028 176.000 0.064 0.000 0.975 233 Q CA 1.370 57.254 55.803 0.135 0.000 0.866 233 Q CB -0.146 28.717 28.738 0.209 0.000 0.915 233 Q HN 0.648 nan 8.270 nan 0.000 0.440 234 A N 0.008 122.838 122.820 0.015 0.000 2.172 234 A HA -0.104 4.218 4.320 0.004 0.000 0.216 234 A C 1.974 179.564 177.584 0.009 0.000 1.154 234 A CA 1.485 53.527 52.037 0.008 0.000 0.701 234 A CB -0.518 18.476 19.000 -0.009 0.000 0.789 234 A HN 0.571 nan 8.150 nan 0.000 0.465 235 T N -5.266 109.294 114.554 0.008 0.000 3.129 235 T HA 0.411 4.763 4.350 0.004 0.000 0.251 235 T C 1.352 176.069 174.700 0.027 0.000 1.117 235 T CA 1.139 63.245 62.100 0.010 0.000 1.034 235 T CB 0.280 69.148 68.868 -0.001 0.000 0.968 235 T HN 1.503 nan 8.240 nan 0.000 0.526 236 G N 0.913 109.740 108.800 0.045 0.000 2.218 236 G HA2 0.030 3.992 3.960 0.004 0.000 0.216 236 G HA3 0.030 3.992 3.960 0.004 0.000 0.216 236 G C 0.380 175.332 174.900 0.086 0.000 0.994 236 G CA -0.191 44.942 45.100 0.054 0.000 0.637 236 G HN 1.072 nan 8.290 nan 0.000 0.505 237 A N 0.561 123.454 122.820 0.122 0.000 2.406 237 A HA 0.718 5.041 4.320 0.004 0.000 0.243 237 A C 0.773 178.532 177.584 0.292 0.000 1.082 237 A CA 1.087 53.250 52.037 0.209 0.000 0.786 237 A CB 0.160 19.308 19.000 0.248 0.000 1.029 237 A HN 1.462 nan 8.150 nan 0.000 0.495 238 R N 1.056 121.683 120.500 0.211 0.000 2.698 238 R HA 0.630 4.972 4.340 0.004 0.000 0.275 238 R C -3.338 172.693 176.300 -0.448 0.000 1.001 238 R CA -1.942 54.128 56.100 -0.051 0.000 0.896 238 R CB 1.900 32.174 30.300 -0.043 0.000 1.218 238 R HN 0.456 nan 8.270 nan 0.000 0.462 239 P HA 0.054 nan 4.420 nan 0.000 0.280 239 P C 0.796 177.892 177.300 -0.339 0.000 1.244 239 P CA -0.500 62.072 63.100 -0.880 0.000 0.784 239 P CB 1.701 32.829 31.700 -0.954 0.000 0.913 240 V N 3.211 123.018 119.914 -0.179 0.000 2.343 240 V HA -0.121 4.001 4.120 0.004 0.000 0.247 240 V C 1.209 177.232 176.094 -0.119 0.000 1.051 240 V CA 1.600 63.847 62.300 -0.089 0.000 1.036 240 V CB -0.285 31.532 31.823 -0.010 0.000 0.654 240 V HN 0.384 nan 8.190 nan 0.000 0.451 241 V N 0.307 120.148 119.914 -0.122 0.000 2.612 241 V HA 0.349 4.471 4.120 0.004 0.000 0.301 241 V C -1.114 174.911 176.094 -0.113 0.000 1.059 241 V CA -0.852 61.347 62.300 -0.168 0.000 0.886 241 V CB 1.924 33.611 31.823 -0.225 0.000 1.007 241 V HN 0.270 nan 8.190 nan 0.000 0.426 242 D N 4.144 124.475 120.400 -0.115 0.000 2.422 242 D HA 0.268 4.910 4.640 0.004 0.000 0.227 242 D C 1.031 177.336 176.300 0.009 0.000 1.190 242 D CA -0.043 53.921 54.000 -0.061 0.000 0.905 242 D CB 1.066 41.832 40.800 -0.057 0.000 1.034 242 D HN 0.486 nan 8.370 nan 0.000 0.507 243 L N 2.743 124.010 121.223 0.074 0.000 2.362 243 L HA 0.027 4.369 4.340 0.004 0.000 0.219 243 L C 2.351 179.291 176.870 0.116 0.000 1.134 243 L CA 0.760 55.678 54.840 0.131 0.000 0.807 243 L CB -0.114 42.072 42.059 0.211 0.000 0.927 243 L HN 0.455 nan 8.230 nan 0.000 0.447 244 G N 0.161 109.022 108.800 0.102 0.000 2.535 244 G HA2 -0.131 3.832 3.960 0.004 0.000 0.218 244 G HA3 -0.131 3.832 3.960 0.004 0.000 0.218 244 G C 1.453 176.393 174.900 0.066 0.000 1.122 244 G CA 0.196 45.353 45.100 0.094 0.000 0.769 244 G HN 0.334 nan 8.290 nan 0.000 0.549 245 L N -0.193 121.061 121.223 0.052 0.000 2.591 245 L HA 0.245 4.588 4.340 0.004 0.000 0.228 245 L C 0.164 177.059 176.870 0.042 0.000 1.133 245 L CA 0.051 54.914 54.840 0.038 0.000 0.880 245 L CB 0.234 42.307 42.059 0.022 0.000 1.033 245 L HN 0.044 nan 8.230 nan 0.000 0.450 246 D N 0.194 120.626 120.400 0.053 0.000 2.696 246 D HA 0.006 4.649 4.640 0.004 0.000 0.251 246 D C 0.621 176.942 176.300 0.035 0.000 1.188 246 D CA -0.175 53.850 54.000 0.041 0.000 0.876 246 D CB 2.001 42.829 40.800 0.046 0.000 1.334 246 D HN -0.117 nan 8.370 nan 0.000 0.540 247 E N 3.428 123.640 120.200 0.021 0.000 2.267 247 E HA -0.209 4.143 4.350 0.004 0.000 0.197 247 E C 1.484 178.083 176.600 -0.002 0.000 0.998 247 E CA 0.778 57.187 56.400 0.014 0.000 0.830 247 E CB 0.130 29.837 29.700 0.013 0.000 0.751 247 E HN 0.601 nan 8.360 nan 0.000 0.491 248 R N -0.130 120.366 120.500 -0.008 0.000 2.357 248 R HA 0.030 4.372 4.340 0.004 0.000 0.202 248 R C 0.924 177.241 176.300 0.027 0.000 1.047 248 R CA 0.942 57.037 56.100 -0.009 0.000 1.034 248 R CB -0.172 30.084 30.300 -0.074 0.000 0.875 248 R HN -0.015 nan 8.270 nan 0.000 0.473 249 N N 0.625 119.334 118.700 0.015 0.000 2.203 249 N HA 0.141 4.883 4.740 0.004 0.000 0.207 249 N C -0.257 175.148 175.510 -0.175 0.000 1.130 249 N CA 0.279 53.315 53.050 -0.023 0.000 0.861 249 N CB 1.232 39.793 38.487 0.124 0.000 1.005 249 N HN 0.278 nan 8.380 nan 0.000 0.507 250 A N 0.450 123.179 122.820 -0.151 0.000 2.332 250 A HA 0.528 4.850 4.320 0.004 0.000 0.258 250 A C -0.789 176.606 177.584 -0.314 0.000 1.087 250 A CA 0.099 52.076 52.037 -0.101 0.000 0.802 250 A CB 0.374 19.369 19.000 -0.008 0.000 1.042 250 A HN 0.152 nan 8.150 nan 0.000 0.489 251 Y N -1.219 119.164 120.300 0.138 0.000 2.602 251 Y HA 0.576 5.128 4.550 0.004 0.000 0.342 251 Y C 0.384 176.364 175.900 0.133 0.000 1.029 251 Y CA -0.277 57.918 58.100 0.158 0.000 1.080 251 Y CB 2.213 40.810 38.460 0.228 0.000 1.284 251 Y HN 0.770 nan 8.280 nan 0.000 0.485 252 A N 1.414 124.432 122.820 0.330 0.000 2.316 252 A HA 0.577 4.900 4.320 0.004 0.000 0.324 252 A C -0.670 177.065 177.584 0.252 0.000 1.375 252 A CA -0.588 51.591 52.037 0.236 0.000 0.882 252 A CB -0.139 18.977 19.000 0.194 0.000 1.152 252 A HN 0.604 nan 8.150 nan 0.000 0.512 253 S N 0.862 116.707 115.700 0.241 0.000 2.549 253 S HA 0.396 4.869 4.470 0.004 0.000 0.283 253 S C 0.452 175.250 174.600 0.330 0.000 1.320 253 S CA -0.137 58.240 58.200 0.296 0.000 1.058 253 S CB 0.737 64.097 63.200 0.267 0.000 0.882 253 S HN 1.259 nan 8.310 nan 0.000 0.498 254 V N 0.882 120.940 119.914 0.241 0.000 2.680 254 V HA 0.694 4.816 4.120 0.004 0.000 0.309 254 V C -1.143 174.821 176.094 -0.216 0.000 1.052 254 V CA -1.064 61.231 62.300 -0.009 0.000 0.908 254 V CB 1.461 33.269 31.823 -0.024 0.000 1.001 254 V HN 0.889 nan 8.190 nan 0.000 0.431 255 W N 5.035 125.829 121.300 -0.845 0.000 2.294 255 W HA 0.773 5.436 4.660 0.005 0.000 0.314 255 W C 0.070 176.271 176.519 -0.529 0.000 1.044 255 W CA -0.380 56.387 57.345 -0.963 0.000 1.284 255 W CB 1.069 29.663 29.460 -1.445 0.000 1.231 255 W HN 1.032 nan 8.180 nan 0.000 0.419 256 T N 2.434 116.899 114.554 -0.148 0.000 2.950 256 T HA 0.808 5.160 4.350 0.004 0.000 0.288 256 T C -1.074 173.475 174.700 -0.252 0.000 1.035 256 T CA -0.883 61.066 62.100 -0.251 0.000 1.028 256 T CB 2.012 70.839 68.868 -0.069 0.000 1.109 256 T HN 0.419 nan 8.240 nan 0.000 0.514 257 V N 0.207 119.983 119.914 -0.231 0.000 3.087 257 V HA 0.560 4.683 4.120 0.004 0.000 0.306 257 V C -0.454 175.619 176.094 -0.035 0.000 1.187 257 V CA -0.794 61.400 62.300 -0.177 0.000 0.999 257 V CB 2.505 34.122 31.823 -0.343 0.000 1.049 257 V HN 1.190 nan 8.190 nan 0.000 0.431 258 S N 3.052 118.780 115.700 0.047 0.000 2.544 258 S HA 0.052 4.524 4.470 0.004 0.000 0.290 258 S C 1.395 176.021 174.600 0.043 0.000 1.276 258 S CA 0.475 58.737 58.200 0.103 0.000 1.075 258 S CB 1.188 64.467 63.200 0.131 0.000 0.849 258 S HN 0.882 nan 8.310 nan 0.000 0.494 259 S N 3.612 119.354 115.700 0.070 0.000 2.400 259 S HA -0.127 4.345 4.470 0.004 0.000 0.232 259 S C 2.288 176.915 174.600 0.045 0.000 1.025 259 S CA 1.240 59.475 58.200 0.057 0.000 0.993 259 S CB -0.536 62.713 63.200 0.081 0.000 0.808 259 S HN 0.926 nan 8.310 nan 0.000 0.478 260 G N 1.503 110.333 108.800 0.050 0.000 2.422 260 G HA2 -0.129 3.834 3.960 0.004 0.000 0.218 260 G HA3 -0.129 3.834 3.960 0.004 0.000 0.218 260 G C 1.290 176.207 174.900 0.027 0.000 1.146 260 G CA 0.499 45.625 45.100 0.042 0.000 0.769 260 G HN 0.447 nan 8.290 nan 0.000 0.547 261 L N 0.147 121.374 121.223 0.007 0.000 2.093 261 L HA -0.065 4.277 4.340 0.004 0.000 0.208 261 L C 2.971 179.817 176.870 -0.040 0.000 1.085 261 L CA 0.352 55.177 54.840 -0.026 0.000 0.755 261 L CB -0.432 41.590 42.059 -0.063 0.000 0.904 261 L HN 0.090 nan 8.230 nan 0.000 0.435 262 V N 0.007 119.898 119.914 -0.038 0.000 2.343 262 V HA -0.289 3.833 4.120 0.004 0.000 0.247 262 V C 2.694 178.873 176.094 0.143 0.000 1.051 262 V CA 1.961 64.287 62.300 0.044 0.000 1.036 262 V CB -0.508 31.373 31.823 0.097 0.000 0.654 262 V HN 0.411 nan 8.190 nan 0.000 0.451 263 R N 0.067 120.618 120.500 0.086 0.000 2.075 263 R HA -0.054 4.288 4.340 0.004 0.000 0.226 263 R C 2.210 178.547 176.300 0.060 0.000 1.114 263 R CA 1.596 57.741 56.100 0.075 0.000 0.972 263 R CB -0.382 29.951 30.300 0.055 0.000 0.869 263 R HN 0.602 nan 8.270 nan 0.000 0.437 264 Q N -0.569 119.258 119.800 0.046 0.000 2.163 264 Q HA 0.133 4.476 4.340 0.004 0.000 0.198 264 Q C 0.285 176.305 176.000 0.034 0.000 0.954 264 Q CA 0.871 56.696 55.803 0.036 0.000 0.851 264 Q CB 0.419 29.175 28.738 0.029 0.000 0.928 264 Q HN 0.087 nan 8.270 nan 0.000 0.459 265 R N 0.952 121.469 120.500 0.029 0.000 2.835 265 R HA 0.177 4.519 4.340 0.004 0.000 0.290 265 R C -2.127 174.187 176.300 0.024 0.000 1.410 265 R CA -1.099 55.013 56.100 0.021 0.000 1.590 265 R CB 0.841 31.142 30.300 0.002 0.000 1.288 265 R HN 0.105 nan 8.270 nan 0.000 0.637 266 P HA -0.150 nan 4.420 nan 0.000 0.221 266 P C 1.239 178.645 177.300 0.177 0.000 1.145 266 P CA 1.298 64.527 63.100 0.215 0.000 0.795 266 P CB 0.369 32.217 31.700 0.247 0.000 0.775 267 G N 0.410 109.264 108.800 0.089 0.000 2.403 267 G HA2 -0.188 3.774 3.960 0.004 0.000 0.216 267 G HA3 -0.188 3.774 3.960 0.004 0.000 0.216 267 G C 1.476 176.394 174.900 0.030 0.000 1.154 267 G CA 0.370 45.510 45.100 0.066 0.000 0.784 267 G HN 0.248 nan 8.290 nan 0.000 0.538 268 L N 0.941 122.163 121.223 -0.003 0.000 2.056 268 L HA 0.079 4.421 4.340 0.004 0.000 0.207 268 L C 2.787 179.602 176.870 -0.092 0.000 1.078 268 L CA 1.385 56.207 54.840 -0.031 0.000 0.749 268 L CB -0.501 41.539 42.059 -0.031 0.000 0.901 268 L HN 0.054 nan 8.230 nan 0.000 0.433 269 V N -0.389 119.407 119.914 -0.197 0.000 2.427 269 V HA -0.266 3.856 4.120 0.004 0.000 0.248 269 V C 2.612 178.502 176.094 -0.340 0.000 1.051 269 V CA 1.715 63.745 62.300 -0.450 0.000 1.048 269 V CB -0.651 30.583 31.823 -0.981 0.000 0.666 269 V HN 0.539 nan 8.190 nan 0.000 0.456 270 Q N 0.462 120.217 119.800 -0.075 0.000 2.079 270 Q HA -0.163 4.179 4.340 0.004 0.000 0.200 270 Q C 2.293 178.329 176.000 0.061 0.000 0.974 270 Q CA 1.759 57.635 55.803 0.121 0.000 0.840 270 Q CB -0.273 28.588 28.738 0.205 0.000 0.898 270 Q HN 0.538 nan 8.270 nan 0.000 0.430 271 R N -0.578 119.942 120.500 0.034 0.000 2.081 271 R HA -0.128 4.215 4.340 0.004 0.000 0.235 271 R C 2.201 178.537 176.300 0.061 0.000 1.131 271 R CA 1.298 57.426 56.100 0.046 0.000 0.960 271 R CB -0.523 29.795 30.300 0.031 0.000 0.856 271 R HN 0.277 nan 8.270 nan 0.000 0.436 272 L N 0.450 121.691 121.223 0.030 0.000 1.994 272 L HA -0.144 4.199 4.340 0.004 0.000 0.208 272 L C 1.980 178.983 176.870 0.221 0.000 1.071 272 L CA 1.682 56.578 54.840 0.094 0.000 0.745 272 L CB -0.347 41.719 42.059 0.012 0.000 0.892 272 L HN -0.077 nan 8.230 nan 0.000 0.431 273 V N -0.094 119.885 119.914 0.108 0.000 2.427 273 V HA -0.245 3.878 4.120 0.004 0.000 0.248 273 V C 2.268 178.499 176.094 0.228 0.000 1.051 273 V CA 1.799 64.229 62.300 0.217 0.000 1.048 273 V CB -0.873 30.975 31.823 0.043 0.000 0.666 273 V HN 0.441 nan 8.190 nan 0.000 0.456 274 D N 0.664 121.158 120.400 0.155 0.000 2.117 274 D HA -0.129 4.513 4.640 0.004 0.000 0.197 274 D C 2.233 178.615 176.300 0.137 0.000 0.987 274 D CA 1.687 55.772 54.000 0.142 0.000 0.829 274 D CB -0.344 40.523 40.800 0.111 0.000 0.961 274 D HN 0.435 nan 8.370 nan 0.000 0.460 275 A N 0.819 123.720 122.820 0.135 0.000 1.933 275 A HA -0.020 4.302 4.320 0.004 0.000 0.218 275 A C 2.283 179.864 177.584 -0.005 0.000 1.175 275 A CA 2.114 54.220 52.037 0.114 0.000 0.628 275 A CB -0.630 18.450 19.000 0.134 0.000 0.814 275 A HN 0.236 nan 8.150 nan 0.000 0.444 276 A N -0.674 122.186 122.820 0.066 0.000 1.898 276 A HA 0.058 4.381 4.320 0.004 0.000 0.216 276 A C 2.214 179.766 177.584 -0.055 0.000 1.181 276 A CA 1.630 53.646 52.037 -0.036 0.000 0.620 276 A CB -0.810 18.181 19.000 -0.015 0.000 0.819 276 A HN 0.346 nan 8.150 nan 0.000 0.442 277 V N 0.695 120.639 119.914 0.050 0.000 2.358 277 V HA -0.227 3.895 4.120 0.004 0.000 0.246 277 V C 2.141 178.191 176.094 -0.074 0.000 1.047 277 V CA 2.293 64.616 62.300 0.038 0.000 1.035 277 V CB -0.788 31.115 31.823 0.132 0.000 0.658 277 V HN 0.491 nan 8.190 nan 0.000 0.452 278 D N 0.518 120.865 120.400 -0.088 0.000 2.144 278 D HA -0.125 4.517 4.640 0.004 0.000 0.199 278 D C 2.200 178.121 176.300 -0.633 0.000 0.984 278 D CA 1.640 55.522 54.000 -0.197 0.000 0.834 278 D CB -0.342 40.453 40.800 -0.007 0.000 0.955 278 D HN 0.446 nan 8.370 nan 0.000 0.465 279 A N 0.680 122.927 122.820 -0.955 0.000 1.930 279 A HA 0.010 4.332 4.320 0.004 0.000 0.217 279 A C 2.377 179.797 177.584 -0.273 0.000 1.175 279 A CA 1.939 53.342 52.037 -1.056 0.000 0.627 279 A CB -1.005 17.559 19.000 -0.726 0.000 0.815 279 A HN 0.300 nan 8.150 nan 0.000 0.443 280 G N -0.142 108.541 108.800 -0.195 0.000 2.418 280 G HA2 -0.152 3.810 3.960 0.004 0.000 0.217 280 G HA3 -0.152 3.810 3.960 0.004 0.000 0.217 280 G C 1.546 176.409 174.900 -0.062 0.000 1.158 280 G CA 1.049 46.099 45.100 -0.083 0.000 0.771 280 G HN 0.434 nan 8.290 nan 0.000 0.545 281 L N -1.367 119.801 121.223 -0.092 0.000 2.056 281 L HA 0.026 4.368 4.340 0.004 0.000 0.207 281 L C 2.595 179.483 176.870 0.029 0.000 1.078 281 L CA 1.121 55.914 54.840 -0.078 0.000 0.749 281 L CB -0.402 41.546 42.059 -0.185 0.000 0.901 281 L HN 0.465 nan 8.230 nan 0.000 0.433 282 W N 1.121 122.339 121.300 -0.138 0.000 2.363 282 W HA -0.228 4.431 4.660 -0.001 0.000 0.296 282 W C 2.476 179.046 176.519 0.084 0.000 1.212 282 W CA 1.641 58.989 57.345 0.004 0.000 1.260 282 W CB -0.117 29.344 29.460 0.001 0.000 1.131 282 W HN 0.108 nan 8.180 nan 0.000 0.530 283 A N 1.010 123.882 122.820 0.087 0.000 1.986 283 A HA -0.251 4.071 4.320 0.004 0.000 0.220 283 A C 1.978 179.422 177.584 -0.233 0.000 1.171 283 A CA 1.955 53.914 52.037 -0.131 0.000 0.640 283 A CB -0.809 18.186 19.000 -0.008 0.000 0.811 283 A HN 0.471 nan 8.150 nan 0.000 0.451 284 R N -0.336 120.068 120.500 -0.160 0.000 2.127 284 R HA -0.109 4.233 4.340 0.004 0.000 0.238 284 R C 0.408 176.578 176.300 -0.217 0.000 1.134 284 R CA 1.424 57.421 56.100 -0.172 0.000 0.975 284 R CB -0.235 29.996 30.300 -0.115 0.000 0.865 284 R HN 0.488 nan 8.270 nan 0.000 0.447 285 D N -0.928 119.324 120.400 -0.248 0.000 2.402 285 D HA 0.051 4.693 4.640 0.004 0.000 0.216 285 D C -0.263 175.559 176.300 -0.795 0.000 1.128 285 D CA 0.406 54.167 54.000 -0.398 0.000 0.833 285 D CB 0.560 41.163 40.800 -0.330 0.000 0.971 285 D HN 0.322 nan 8.370 nan 0.000 0.503 286 H N -0.853 117.873 119.070 -0.573 0.000 2.825 286 H HA 0.241 4.798 4.556 0.002 0.000 0.226 286 H C 1.241 176.298 175.328 -0.451 0.000 1.414 286 H CA -0.274 55.396 56.048 -0.629 0.000 1.198 286 H CB 0.541 29.533 29.762 -1.285 0.000 2.013 286 H HN -0.230 nan 8.280 nan 0.000 0.530 287 S N 0.310 115.842 115.700 -0.280 0.000 2.365 287 S HA -0.210 4.263 4.470 0.004 0.000 0.225 287 S C 1.581 176.094 174.600 -0.144 0.000 1.039 287 S CA 1.854 59.907 58.200 -0.243 0.000 1.033 287 S CB 0.037 63.100 63.200 -0.229 0.000 0.887 287 S HN 0.573 nan 8.310 nan 0.000 0.447 288 D N 1.553 121.894 120.400 -0.098 0.000 2.117 288 D HA -0.037 4.606 4.640 0.004 0.000 0.197 288 D C 2.182 178.504 176.300 0.036 0.000 0.987 288 D CA 1.285 55.271 54.000 -0.024 0.000 0.829 288 D CB -0.542 40.244 40.800 -0.022 0.000 0.961 288 D HN 0.408 nan 8.370 nan 0.000 0.460 289 A N 0.738 123.586 122.820 0.046 0.000 1.902 289 A HA -0.138 4.184 4.320 0.004 0.000 0.217 289 A C 2.562 180.264 177.584 0.196 0.000 1.181 289 A CA 1.303 53.427 52.037 0.145 0.000 0.623 289 A CB -0.723 18.415 19.000 0.230 0.000 0.818 289 A HN 0.154 nan 8.150 nan 0.000 0.443 290 V N -0.441 119.563 119.914 0.151 0.000 2.358 290 V HA -0.210 3.912 4.120 0.004 0.000 0.246 290 V C 2.717 179.048 176.094 0.395 0.000 1.047 290 V CA 2.413 64.875 62.300 0.269 0.000 1.035 290 V CB -1.315 30.567 31.823 0.098 0.000 0.658 290 V HN 0.589 nan 8.190 nan 0.000 0.452 291 T N -0.081 114.623 114.554 0.251 0.000 2.708 291 T HA -0.190 4.162 4.350 0.004 0.000 0.266 291 T C 2.171 177.022 174.700 0.253 0.000 1.037 291 T CA 1.958 64.246 62.100 0.313 0.000 1.146 291 T CB -0.290 68.682 68.868 0.173 0.000 0.865 291 T HN 0.499 nan 8.240 nan 0.000 0.435 292 S N 1.909 117.716 115.700 0.178 0.000 2.370 292 S HA -0.109 4.363 4.470 0.004 0.000 0.226 292 S C 2.113 176.801 174.600 0.146 0.000 1.033 292 S CA 1.480 59.761 58.200 0.136 0.000 1.011 292 S CB -0.527 62.737 63.200 0.107 0.000 0.852 292 S HN 0.586 nan 8.310 nan 0.000 0.457 293 L N -0.007 121.321 121.223 0.176 0.000 2.141 293 L HA 0.082 4.424 4.340 0.004 0.000 0.209 293 L C 1.861 178.771 176.870 0.066 0.000 1.094 293 L CA 1.808 56.712 54.840 0.108 0.000 0.763 293 L CB -1.210 40.904 42.059 0.092 0.000 0.908 293 L HN 0.124 nan 8.230 nan 0.000 0.437 294 H N 0.523 119.674 119.070 0.134 0.000 2.395 294 H HA 0.197 4.755 4.556 0.004 0.000 0.299 294 H C 2.367 177.732 175.328 0.062 0.000 1.070 294 H CA 1.408 57.528 56.048 0.120 0.000 1.356 294 H CB -0.185 29.693 29.762 0.194 0.000 1.401 294 H HN 0.490 nan 8.280 nan 0.000 0.524 295 A N 0.855 123.773 122.820 0.164 0.000 1.883 295 A HA -0.157 4.165 4.320 0.004 0.000 0.217 295 A C 2.505 180.125 177.584 0.060 0.000 1.186 295 A CA 1.749 53.827 52.037 0.068 0.000 0.624 295 A CB -1.113 17.919 19.000 0.053 0.000 0.822 295 A HN 0.471 nan 8.150 nan 0.000 0.444 296 A N -0.007 122.853 122.820 0.066 0.000 1.898 296 A HA -0.207 4.115 4.320 0.004 0.000 0.216 296 A C 2.085 179.699 177.584 0.051 0.000 1.181 296 A CA 1.693 53.761 52.037 0.051 0.000 0.620 296 A CB -0.728 18.301 19.000 0.048 0.000 0.819 296 A HN 0.666 nan 8.150 nan 0.000 0.442 297 N N -0.334 118.395 118.700 0.049 0.000 2.166 297 N HA -0.129 4.614 4.740 0.004 0.000 0.186 297 N C 1.351 176.906 175.510 0.075 0.000 1.019 297 N CA 1.492 54.572 53.050 0.049 0.000 0.856 297 N CB -0.098 38.401 38.487 0.020 0.000 0.993 297 N HN 0.320 nan 8.380 nan 0.000 0.426 298 L N 0.065 121.339 121.223 0.086 0.000 2.446 298 L HA 0.243 4.585 4.340 0.004 0.000 0.219 298 L C 1.316 178.267 176.870 0.136 0.000 1.116 298 L CA 0.796 55.709 54.840 0.121 0.000 0.844 298 L CB -0.390 41.709 42.059 0.068 0.000 0.970 298 L HN 0.287 nan 8.230 nan 0.000 0.457 299 G N 0.405 109.258 108.800 0.087 0.000 2.256 299 G HA2 -0.148 3.814 3.960 0.004 0.000 0.272 299 G HA3 -0.148 3.814 3.960 0.004 0.000 0.272 299 G C 0.111 175.053 174.900 0.070 0.000 1.076 299 G CA 0.334 45.478 45.100 0.074 0.000 0.882 299 G HN 0.399 nan 8.290 nan 0.000 0.497 300 V N -3.077 116.865 119.914 0.046 0.000 3.155 300 V HA 0.972 5.094 4.120 0.004 0.000 0.313 300 V C 0.730 176.821 176.094 -0.006 0.000 1.162 300 V CA -0.167 62.145 62.300 0.019 0.000 1.048 300 V CB 1.528 33.343 31.823 -0.013 0.000 1.092 300 V HN 1.542 nan 8.190 nan 0.000 0.447 301 S N 0.125 115.812 115.700 -0.022 0.000 2.593 301 S HA 0.190 4.662 4.470 0.004 0.000 0.269 301 S C 1.306 175.885 174.600 -0.035 0.000 1.334 301 S CA 0.357 58.545 58.200 -0.021 0.000 1.015 301 S CB 0.885 64.070 63.200 -0.024 0.000 0.912 301 S HN 1.609 nan 8.310 nan 0.000 0.541 302 T N -0.419 114.127 114.554 -0.013 0.000 2.788 302 T HA 0.015 4.368 4.350 0.004 0.000 0.268 302 T C 1.975 176.660 174.700 -0.024 0.000 1.044 302 T CA 1.097 63.196 62.100 -0.003 0.000 1.139 302 T CB -1.333 67.547 68.868 0.020 0.000 0.867 302 T HN 0.843 nan 8.240 nan 0.000 0.454 303 G N 1.229 110.011 108.800 -0.029 0.000 2.408 303 G HA2 0.096 4.059 3.960 0.004 0.000 0.217 303 G HA3 0.096 4.059 3.960 0.004 0.000 0.217 303 G C 1.882 176.737 174.900 -0.075 0.000 1.150 303 G CA 0.677 45.755 45.100 -0.036 0.000 0.776 303 G HN 0.729 nan 8.290 nan 0.000 0.542 304 A N 0.177 122.935 122.820 -0.103 0.000 1.969 304 A HA 0.119 4.442 4.320 0.004 0.000 0.218 304 A C 2.568 179.968 177.584 -0.307 0.000 1.169 304 A CA 1.605 53.542 52.037 -0.166 0.000 0.635 304 A CB -0.448 18.463 19.000 -0.147 0.000 0.810 304 A HN 0.236 nan 8.150 nan 0.000 0.445 305 V N -0.069 119.651 119.914 -0.323 0.000 2.295 305 V HA -0.207 3.915 4.120 0.004 0.000 0.246 305 V C 2.832 178.642 176.094 -0.473 0.000 1.049 305 V CA 2.054 64.013 62.300 -0.568 0.000 1.024 305 V CB -1.446 30.199 31.823 -0.297 0.000 0.648 305 V HN 0.597 nan 8.190 nan 0.000 0.447 306 G N -1.022 107.693 108.800 -0.141 0.000 2.422 306 G HA2 -0.234 3.728 3.960 0.004 0.000 0.218 306 G HA3 -0.234 3.728 3.960 0.004 0.000 0.218 306 G C 1.498 176.362 174.900 -0.059 0.000 1.146 306 G CA 0.574 45.675 45.100 0.003 0.000 0.769 306 G HN 0.470 nan 8.290 nan 0.000 0.547 307 Q N 0.383 120.113 119.800 -0.117 0.000 2.046 307 Q HA -0.037 4.306 4.340 0.004 0.000 0.200 307 Q C 2.815 178.734 176.000 -0.135 0.000 0.975 307 Q CA 1.507 57.256 55.803 -0.090 0.000 0.836 307 Q CB -0.965 27.727 28.738 -0.077 0.000 0.896 307 Q HN 0.447 nan 8.270 nan 0.000 0.428 308 G N -0.635 107.978 108.800 -0.311 0.000 2.421 308 G HA2 -0.141 3.821 3.960 0.004 0.000 0.217 308 G HA3 -0.141 3.821 3.960 0.004 0.000 0.217 308 G C 0.789 175.560 174.900 -0.215 0.000 1.143 308 G CA 0.319 45.185 45.100 -0.389 0.000 0.784 308 G HN 0.218 nan 8.290 nan 0.000 0.541 309 F N 0.493 120.248 119.950 -0.325 0.000 2.720 309 F HA 0.437 4.965 4.527 0.003 0.000 0.301 309 F C 1.311 177.033 175.800 -0.129 0.000 1.103 309 F CA -0.520 57.255 58.000 -0.375 0.000 1.291 309 F CB 0.099 38.559 39.000 -0.899 0.000 1.086 309 F HN 0.283 nan 8.300 nan 0.000 0.592 310 G N 0.315 109.190 108.800 0.124 0.000 2.911 310 G HA2 0.198 4.160 3.960 0.004 0.000 0.686 310 G HA3 0.198 4.160 3.960 0.004 0.000 0.686 310 G C 0.736 175.760 174.900 0.206 0.000 1.136 310 G CA -0.501 44.683 45.100 0.140 0.000 0.764 310 G HN 0.402 nan 8.290 nan 0.000 0.626 311 A N 0.743 123.631 122.820 0.114 0.000 1.958 311 A HA 0.002 4.325 4.320 0.004 0.000 0.221 311 A C 1.528 179.141 177.584 0.048 0.000 1.178 311 A CA 2.408 54.494 52.037 0.082 0.000 0.642 311 A CB -0.077 18.942 19.000 0.030 0.000 0.816 311 A HN 0.705 nan 8.150 nan 0.000 0.453 312 D N -1.132 119.287 120.400 0.032 0.000 2.755 312 D HA 0.217 4.860 4.640 0.004 0.000 0.257 312 D C 0.835 177.089 176.300 -0.077 0.000 1.291 312 D CA -0.247 53.714 54.000 -0.065 0.000 0.836 312 D CB -0.148 40.619 40.800 -0.056 0.000 1.059 312 D HN 0.572 nan 8.370 nan 0.000 0.486 313 F N 0.912 120.835 119.950 -0.044 0.000 2.333 313 F HA -0.136 4.393 4.527 0.003 0.000 0.300 313 F C 1.737 177.477 175.800 -0.100 0.000 1.083 313 F CA 0.897 58.855 58.000 -0.070 0.000 1.395 313 F CB -0.386 38.578 39.000 -0.059 0.000 1.056 313 F HN -0.176 nan 8.300 nan 0.000 0.529 314 Q N 0.390 119.611 119.800 -0.966 0.000 2.437 314 Q HA -0.088 4.254 4.340 0.004 0.000 0.210 314 Q C 1.667 177.480 176.000 -0.312 0.000 0.972 314 Q CA 0.927 56.304 55.803 -0.711 0.000 0.903 314 Q CB -0.424 27.883 28.738 -0.719 0.000 0.967 314 Q HN 0.499 nan 8.270 nan 0.000 0.486 315 Q N -0.217 119.448 119.800 -0.225 0.000 2.425 315 Q HA 0.104 4.447 4.340 0.004 0.000 0.204 315 Q C 0.373 176.325 176.000 -0.079 0.000 0.933 315 Q CA 0.488 56.212 55.803 -0.133 0.000 0.939 315 Q CB 0.639 29.313 28.738 -0.106 0.000 1.044 315 Q HN 0.322 nan 8.270 nan 0.000 0.513 316 R N 0.218 120.681 120.500 -0.062 0.000 2.816 316 R HA 0.337 4.680 4.340 0.004 0.000 0.382 316 R C 0.842 177.134 176.300 -0.014 0.000 1.140 316 R CA -0.058 56.031 56.100 -0.019 0.000 1.050 316 R CB 0.411 30.715 30.300 0.007 0.000 1.396 316 R HN 0.045 nan 8.270 nan 0.000 0.583 317 L N 0.137 121.340 121.223 -0.033 0.000 2.616 317 L HA 0.190 4.533 4.340 0.004 0.000 0.229 317 L C 0.332 177.192 176.870 -0.016 0.000 1.110 317 L CA 0.099 54.917 54.840 -0.037 0.000 0.884 317 L CB 0.799 42.834 42.059 -0.041 0.000 1.115 317 L HN -0.016 nan 8.230 nan 0.000 0.481 318 V N 2.066 121.980 119.914 0.000 0.000 2.479 318 V HA 0.096 4.218 4.120 0.004 0.000 0.281 318 V C -1.843 174.304 176.094 0.088 0.000 1.031 318 V CA -1.225 61.093 62.300 0.031 0.000 1.038 318 V CB 0.224 32.056 31.823 0.016 0.000 0.981 318 V HN 0.036 nan 8.190 nan 0.000 0.478 319 P HA 0.224 nan 4.420 nan 0.000 0.268 319 P C -0.435 176.958 177.300 0.155 0.000 1.208 319 P CA 0.086 63.323 63.100 0.229 0.000 0.777 319 P CB 0.510 32.421 31.700 0.352 0.000 0.875 320 R N 1.489 122.071 120.500 0.137 0.000 2.795 320 R HA 0.606 4.948 4.340 0.004 0.000 0.275 320 R C -0.129 176.214 176.300 0.071 0.000 0.981 320 R CA -0.761 55.394 56.100 0.092 0.000 0.917 320 R CB 1.531 31.880 30.300 0.081 0.000 1.202 320 R HN 0.374 nan 8.270 nan 0.000 0.469 321 L N 1.405 122.662 121.223 0.057 0.000 3.510 321 L HA 0.172 4.514 4.340 0.004 0.000 0.324 321 L C -0.658 176.254 176.870 0.070 0.000 1.307 321 L CA -0.235 54.633 54.840 0.047 0.000 1.011 321 L CB 0.425 42.498 42.059 0.024 0.000 1.422 321 L HN 0.745 nan 8.230 nan 0.000 0.617 322 D N -2.767 117.673 120.400 0.067 0.000 2.371 322 D HA -0.004 4.638 4.640 0.004 0.000 0.242 322 D C 1.166 177.562 176.300 0.160 0.000 1.218 322 D CA -0.223 53.815 54.000 0.063 0.000 0.945 322 D CB 0.586 41.399 40.800 0.022 0.000 1.137 322 D HN 0.089 nan 8.370 nan 0.000 0.464 323 H N -0.777 118.309 119.070 0.026 0.000 2.387 323 H HA -0.138 4.420 4.556 0.004 0.000 0.299 323 H C 0.916 176.264 175.328 0.033 0.000 1.099 323 H CA 1.102 57.167 56.048 0.028 0.000 1.315 323 H CB 0.207 29.983 29.762 0.024 0.000 1.380 323 H HN 0.473 nan 8.280 nan 0.000 0.513 324 D N 0.491 120.986 120.400 0.158 0.000 2.144 324 D HA -0.086 4.556 4.640 0.004 0.000 0.200 324 D C 2.314 178.667 176.300 0.089 0.000 0.978 324 D CA 0.977 55.037 54.000 0.101 0.000 0.833 324 D CB -0.253 40.591 40.800 0.073 0.000 0.961 324 D HN 0.386 nan 8.370 nan 0.000 0.470 325 A N 0.838 123.713 122.820 0.091 0.000 1.898 325 A HA -0.095 4.228 4.320 0.004 0.000 0.216 325 A C 2.393 180.032 177.584 0.091 0.000 1.181 325 A CA 0.782 52.871 52.037 0.087 0.000 0.620 325 A CB -0.756 18.294 19.000 0.084 0.000 0.819 325 A HN 0.178 nan 8.150 nan 0.000 0.442 326 L N -0.793 120.486 121.223 0.094 0.000 2.141 326 L HA -0.174 4.168 4.340 0.004 0.000 0.209 326 L C 3.036 179.953 176.870 0.080 0.000 1.094 326 L CA 0.905 55.795 54.840 0.085 0.000 0.763 326 L CB -0.440 41.664 42.059 0.076 0.000 0.908 326 L HN 0.448 nan 8.230 nan 0.000 0.437 327 A N -0.171 122.693 122.820 0.073 0.000 1.969 327 A HA -0.201 4.121 4.320 0.004 0.000 0.218 327 A C 2.177 179.804 177.584 0.072 0.000 1.169 327 A CA 1.405 53.479 52.037 0.061 0.000 0.635 327 A CB -0.518 18.515 19.000 0.056 0.000 0.810 327 A HN 0.323 nan 8.150 nan 0.000 0.445 328 L N -0.775 120.495 121.223 0.079 0.000 2.056 328 L HA -0.069 4.273 4.340 0.004 0.000 0.207 328 L C 2.192 179.128 176.870 0.111 0.000 1.078 328 L CA 1.891 56.780 54.840 0.082 0.000 0.749 328 L CB -0.604 41.505 42.059 0.083 0.000 0.901 328 L HN 0.337 nan 8.230 nan 0.000 0.433 329 L N -0.300 120.999 121.223 0.127 0.000 2.046 329 L HA -0.172 4.170 4.340 0.004 0.000 0.208 329 L C 2.442 179.405 176.870 0.155 0.000 1.077 329 L CA 1.966 56.904 54.840 0.163 0.000 0.747 329 L CB -0.875 41.284 42.059 0.166 0.000 0.896 329 L HN 0.423 nan 8.230 nan 0.000 0.432 330 E N -0.141 120.132 120.200 0.122 0.000 2.110 330 E HA -0.267 4.086 4.350 0.004 0.000 0.193 330 E C 2.445 179.108 176.600 0.106 0.000 0.988 330 E CA 1.439 57.901 56.400 0.104 0.000 0.804 330 E CB -0.241 29.503 29.700 0.073 0.000 0.745 330 E HN 0.451 nan 8.360 nan 0.000 0.458 331 R N -0.693 119.869 120.500 0.102 0.000 2.083 331 R HA -0.127 4.215 4.340 0.004 0.000 0.237 331 R C 2.041 178.429 176.300 0.148 0.000 1.137 331 R CA 2.035 58.198 56.100 0.105 0.000 0.951 331 R CB -0.474 29.872 30.300 0.077 0.000 0.851 331 R HN 0.209 nan 8.270 nan 0.000 0.434 332 T N 0.522 115.177 114.554 0.169 0.000 2.746 332 T HA -0.217 4.135 4.350 0.004 0.000 0.267 332 T C 1.691 176.531 174.700 0.234 0.000 1.039 332 T CA 1.564 63.805 62.100 0.236 0.000 1.142 332 T CB -0.226 68.826 68.868 0.307 0.000 0.866 332 T HN 0.419 nan 8.240 nan 0.000 0.444 333 Q N 0.390 120.296 119.800 0.177 0.000 2.135 333 Q HA -0.185 4.158 4.340 0.004 0.000 0.204 333 Q C 2.311 178.378 176.000 0.111 0.000 0.981 333 Q CA 1.202 57.083 55.803 0.130 0.000 0.856 333 Q CB -0.045 28.753 28.738 0.100 0.000 0.902 333 Q HN 0.351 nan 8.270 nan 0.000 0.425 334 Q N -0.488 119.381 119.800 0.117 0.000 2.167 334 Q HA -0.143 4.199 4.340 0.004 0.000 0.202 334 Q C 1.765 177.820 176.000 0.091 0.000 0.970 334 Q CA 1.021 56.874 55.803 0.083 0.000 0.855 334 Q CB -0.321 28.464 28.738 0.079 0.000 0.911 334 Q HN 0.446 nan 8.270 nan 0.000 0.438 335 F N 1.054 121.019 119.950 0.025 0.000 2.146 335 F HA -0.150 4.380 4.527 0.004 0.000 0.298 335 F C 1.921 177.709 175.800 -0.020 0.000 1.096 335 F CA 0.962 58.967 58.000 0.008 0.000 1.275 335 F CB -0.104 38.914 39.000 0.031 0.000 1.008 335 F HN -0.033 nan 8.300 nan 0.000 0.480 336 L N -0.363 120.940 121.223 0.133 0.000 2.046 336 L HA -0.239 4.103 4.340 0.004 0.000 0.208 336 L C 2.461 179.277 176.870 -0.090 0.000 1.077 336 L CA 1.221 56.068 54.840 0.012 0.000 0.747 336 L CB -0.884 41.213 42.059 0.062 0.000 0.896 336 L HN 0.218 nan 8.230 nan 0.000 0.432 337 L N -0.804 120.387 121.223 -0.054 0.000 1.994 337 L HA -0.200 4.142 4.340 0.004 0.000 0.208 337 L C 2.674 179.475 176.870 -0.115 0.000 1.071 337 L CA 1.633 56.434 54.840 -0.064 0.000 0.745 337 L CB -0.869 41.171 42.059 -0.032 0.000 0.892 337 L HN 0.216 nan 8.230 nan 0.000 0.431 338 T N -0.426 114.039 114.554 -0.150 0.000 2.759 338 T HA -0.157 4.195 4.350 0.004 0.000 0.269 338 T C 1.401 175.949 174.700 -0.253 0.000 1.042 338 T CA 1.295 63.284 62.100 -0.186 0.000 1.140 338 T CB -0.246 68.499 68.868 -0.205 0.000 0.864 338 T HN 0.297 nan 8.240 nan 0.000 0.455 339 N N 1.516 119.991 118.700 -0.374 0.000 2.362 339 N HA 0.052 4.795 4.740 0.004 0.000 0.204 339 N C 0.257 175.603 175.510 -0.274 0.000 1.166 339 N CA 0.006 52.828 53.050 -0.382 0.000 0.831 339 N CB 0.066 38.190 38.487 -0.605 0.000 1.008 339 N HN 0.215 nan 8.380 nan 0.000 0.472 340 N N 0.298 118.881 118.700 -0.196 0.000 2.753 340 N HA -0.177 4.566 4.740 0.004 0.000 0.251 340 N C 0.655 176.079 175.510 -0.143 0.000 1.097 340 N CA 0.342 53.310 53.050 -0.136 0.000 0.786 340 N CB -1.327 37.088 38.487 -0.120 0.000 1.137 340 N HN 0.353 nan 8.380 nan 0.000 0.566 341 L N -0.958 120.155 121.223 -0.184 0.000 2.341 341 L HA 0.170 4.512 4.340 0.004 0.000 0.214 341 L C 0.987 177.911 176.870 0.090 0.000 1.115 341 L CA 0.791 55.530 54.840 -0.167 0.000 0.820 341 L CB 0.114 42.049 42.059 -0.207 0.000 0.944 341 L HN 0.097 nan 8.230 nan 0.000 0.452 342 L N -1.076 120.158 121.223 0.019 0.000 2.371 342 L HA 0.283 4.625 4.340 0.004 0.000 0.262 342 L C 0.173 177.045 176.870 0.003 0.000 1.006 342 L CA -0.551 54.304 54.840 0.024 0.000 0.818 342 L CB 2.283 44.341 42.059 -0.001 0.000 1.354 342 L HN -0.104 nan 8.230 nan 0.000 0.415 343 Q N 0.029 119.830 119.800 0.002 0.000 2.442 343 Q HA 0.269 4.611 4.340 0.004 0.000 0.228 343 Q C -0.400 175.590 176.000 -0.017 0.000 0.902 343 Q CA 0.572 56.371 55.803 -0.008 0.000 0.933 343 Q CB 1.159 29.896 28.738 -0.002 0.000 1.071 343 Q HN 0.431 nan 8.270 nan 0.000 0.562 344 E N 1.386 121.574 120.200 -0.021 0.000 2.248 344 E HA 0.395 4.748 4.350 0.004 0.000 0.267 344 E C -2.422 174.158 176.600 -0.034 0.000 0.877 344 E CA -2.017 54.367 56.400 -0.026 0.000 0.759 344 E CB 2.495 32.178 29.700 -0.028 0.000 1.182 344 E HN -0.020 nan 8.360 nan 0.000 0.418 345 P HA 0.174 nan 4.420 nan 0.000 0.276 345 P C -0.111 177.156 177.300 -0.055 0.000 1.244 345 P CA -0.455 62.627 63.100 -0.031 0.000 0.801 345 P CB 0.888 32.582 31.700 -0.010 0.000 1.006 346 V N 1.613 121.479 119.914 -0.080 0.000 2.583 346 V HA 0.271 4.393 4.120 0.004 0.000 0.287 346 V C 1.000 177.072 176.094 -0.037 0.000 1.051 346 V CA -0.375 61.844 62.300 -0.134 0.000 1.010 346 V CB 0.694 32.341 31.823 -0.294 0.000 0.988 346 V HN 0.725 nan 8.190 nan 0.000 0.478 347 A N 5.650 128.459 122.820 -0.017 0.000 2.539 347 A HA 0.396 4.719 4.320 0.004 0.000 0.306 347 A C 1.137 178.793 177.584 0.120 0.000 1.392 347 A CA -0.286 51.775 52.037 0.039 0.000 1.060 347 A CB -0.329 18.688 19.000 0.028 0.000 1.134 347 A HN 0.917 nan 8.150 nan 0.000 0.542 348 L N 1.470 122.784 121.223 0.152 0.000 2.043 348 L HA -0.224 4.119 4.340 0.004 0.000 0.212 348 L C 2.427 179.405 176.870 0.181 0.000 1.075 348 L CA 1.820 56.806 54.840 0.243 0.000 0.752 348 L CB -0.571 41.601 42.059 0.188 0.000 0.891 348 L HN 0.849 nan 8.230 nan 0.000 0.432 349 D N -0.277 120.186 120.400 0.106 0.000 2.178 349 D HA -0.238 4.404 4.640 0.004 0.000 0.201 349 D C 1.875 178.225 176.300 0.084 0.000 0.980 349 D CA 1.271 55.315 54.000 0.073 0.000 0.842 349 D CB -0.211 40.614 40.800 0.041 0.000 0.948 349 D HN 0.460 nan 8.370 nan 0.000 0.472 350 Q N -1.201 118.663 119.800 0.108 0.000 2.163 350 Q HA -0.007 4.335 4.340 0.004 0.000 0.198 350 Q C 1.783 177.891 176.000 0.181 0.000 0.954 350 Q CA 0.601 56.468 55.803 0.108 0.000 0.851 350 Q CB -0.188 28.599 28.738 0.082 0.000 0.928 350 Q HN 0.321 nan 8.270 nan 0.000 0.459 351 W N 1.772 123.065 121.300 -0.012 0.000 2.381 351 W HA 0.094 4.757 4.660 0.004 0.000 0.301 351 W C 0.430 176.937 176.519 -0.021 0.000 1.205 351 W CA 0.720 58.052 57.345 -0.021 0.000 1.285 351 W CB -0.508 28.934 29.460 -0.028 0.000 1.133 351 W HN -0.052 nan 8.180 nan 0.000 0.521 352 A N 0.769 123.612 122.820 0.038 0.000 2.498 352 A HA 0.455 4.777 4.320 0.004 0.000 0.239 352 A C 0.062 177.616 177.584 -0.049 0.000 1.068 352 A CA 0.392 52.359 52.037 -0.116 0.000 0.766 352 A CB -0.040 18.924 19.000 -0.060 0.000 1.003 352 A HN 0.621 nan 8.150 nan 0.000 0.497 353 A N 4.036 126.818 122.820 -0.063 0.000 3.064 353 A HA 0.596 4.919 4.320 0.004 0.000 0.339 353 A C -1.349 176.243 177.584 0.013 0.000 1.078 353 A CA -1.056 50.993 52.037 0.020 0.000 0.869 353 A CB 0.331 19.424 19.000 0.155 0.000 1.067 353 A HN 0.619 nan 8.150 nan 0.000 0.480 354 P HA -0.227 nan 4.420 nan 0.000 0.222 354 P C 1.153 178.403 177.300 -0.083 0.000 1.147 354 P CA 1.306 64.384 63.100 -0.036 0.000 0.790 354 P CB 0.261 31.947 31.700 -0.024 0.000 0.780 355 E N 0.297 120.375 120.200 -0.203 0.000 2.130 355 E HA -0.213 4.139 4.350 0.004 0.000 0.196 355 E C 1.794 178.192 176.600 -0.337 0.000 0.998 355 E CA 1.226 57.430 56.400 -0.326 0.000 0.806 355 E CB -1.429 27.968 29.700 -0.505 0.000 0.738 355 E HN 0.229 nan 8.360 nan 0.000 0.459 356 F N 1.101 121.012 119.950 -0.066 0.000 2.084 356 F HA -0.076 4.454 4.527 0.004 0.000 0.296 356 F C 2.536 178.312 175.800 -0.039 0.000 1.111 356 F CA 1.031 58.990 58.000 -0.068 0.000 1.224 356 F CB -0.877 38.049 39.000 -0.124 0.000 0.991 356 F HN 0.043 nan 8.300 nan 0.000 0.471 357 L N 0.579 121.885 121.223 0.139 0.000 2.083 357 L HA -0.179 4.163 4.340 0.004 0.000 0.209 357 L C 2.040 178.949 176.870 0.066 0.000 1.083 357 L CA 1.699 56.601 54.840 0.103 0.000 0.752 357 L CB -1.002 41.107 42.059 0.084 0.000 0.899 357 L HN 0.024 nan 8.230 nan 0.000 0.433 358 N N 0.174 118.887 118.700 0.022 0.000 2.084 358 N HA -0.184 4.558 4.740 0.004 0.000 0.190 358 N C 1.586 177.100 175.510 0.007 0.000 1.030 358 N CA 1.544 54.597 53.050 0.004 0.000 0.849 358 N CB -0.606 37.864 38.487 -0.029 0.000 1.012 358 N HN 0.434 nan 8.380 nan 0.000 0.423 359 N N 0.565 119.262 118.700 -0.006 0.000 2.120 359 N HA -0.094 4.648 4.740 0.004 0.000 0.188 359 N C 1.792 177.319 175.510 0.028 0.000 1.024 359 N CA 0.669 53.718 53.050 -0.001 0.000 0.852 359 N CB -0.560 37.922 38.487 -0.009 0.000 1.003 359 N HN 0.139 nan 8.380 nan 0.000 0.424 360 S N 0.659 116.398 115.700 0.065 0.000 2.368 360 S HA 0.056 4.529 4.470 0.004 0.000 0.225 360 S C 1.972 176.633 174.600 0.102 0.000 1.030 360 S CA 0.627 58.882 58.200 0.091 0.000 0.999 360 S CB -0.133 63.147 63.200 0.135 0.000 0.844 360 S HN 0.217 nan 8.310 nan 0.000 0.459 361 L N 1.475 122.757 121.223 0.098 0.000 2.217 361 L HA -0.028 4.314 4.340 0.004 0.000 0.211 361 L C 2.081 178.996 176.870 0.075 0.000 1.107 361 L CA 0.675 55.583 54.840 0.113 0.000 0.783 361 L CB -0.632 41.476 42.059 0.082 0.000 0.919 361 L HN 0.282 nan 8.230 nan 0.000 0.442 362 N N 0.645 119.364 118.700 0.032 0.000 2.364 362 N HA -0.136 4.606 4.740 0.004 0.000 0.183 362 N C 1.827 177.323 175.510 -0.024 0.000 1.022 362 N CA 0.935 53.989 53.050 0.006 0.000 0.883 362 N CB -0.115 38.368 38.487 -0.006 0.000 0.965 362 N HN 0.398 nan 8.380 nan 0.000 0.438 363 R N -0.450 120.007 120.500 -0.072 0.000 2.115 363 R HA 0.036 4.379 4.340 0.004 0.000 0.226 363 R C 0.552 176.682 176.300 -0.284 0.000 1.100 363 R CA 0.756 56.735 56.100 -0.202 0.000 0.980 363 R CB 0.018 30.128 30.300 -0.316 0.000 0.875 363 R HN 0.355 nan 8.270 nan 0.000 0.445 364 H N 0.000 119.088 119.070 0.030 0.000 2.539 364 H HA 0.000 4.558 4.556 0.004 0.000 0.296 364 H CA 0.000 56.066 56.048 0.030 0.000 1.023 364 H CB 0.000 29.782 29.762 0.034 0.000 1.292 364 H HN 0.000 nan 8.280 nan 0.000 0.496