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 2bi9_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQVFNFNAGP SALPKPALER AQKELLNFND TQMSVMELSH RSQSYEEVHE DATA SEQUENCE QAQNLLRELL QIPNDYQILF LQGGASLQFT MLPMNLLTKG TIGNYVLTGS DATA SEQUENCE WSEKALKEAK LLGETHIAAS TKANSYQSIP DFSEFQLNEN DAYLHITSNN DATA SEQUENCE TIYGTQYQNF PEINHAPLIA DMSSDILSRP LKVNQFGMIY AGAQKNLGPS DATA SEQUENCE GVTVVIVKKD LLXXXVEQVP TMLQYATHIK SDSLYNTPPT FSIYMLRNVL DATA SEQUENCE DWIKDLGGAE AIAKQNEEKA KIIYDTIDES NGFYVGHAEK GSRSLMNVTF DATA SEQUENCE NLRNEELNQQ FLAKAKEQGF VGLNGHRSVG GCRASIYNAV PIDACIALRE DATA SEQUENCE LMIQFKENA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.506 176.600 -0.156 0.000 0.988 2 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 2 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 3 Q N 0.607 120.289 119.800 -0.197 0.000 2.274 3 Q HA 0.697 5.042 4.340 0.008 0.000 0.256 3 Q C -0.649 175.016 176.000 -0.559 0.000 0.927 3 Q CA -0.385 55.187 55.803 -0.386 0.000 0.939 3 Q CB 1.751 30.308 28.738 -0.300 0.000 1.201 3 Q HN 0.435 nan 8.270 nan 0.000 0.426 4 V N 4.957 124.411 119.914 -0.768 0.000 2.760 4 V HA 0.524 4.648 4.120 0.008 0.000 0.309 4 V C -1.242 174.308 176.094 -0.907 0.000 1.077 4 V CA -0.707 61.199 62.300 -0.656 0.000 0.910 4 V CB 1.577 33.211 31.823 -0.316 0.000 1.008 4 V HN 0.651 nan 8.190 nan 0.000 0.424 5 F N 2.937 122.744 119.950 -0.238 0.000 2.445 5 F HA 0.452 4.982 4.527 0.005 0.000 0.348 5 F C 0.391 176.143 175.800 -0.079 0.000 1.125 5 F CA -0.582 57.292 58.000 -0.210 0.000 0.983 5 F CB 1.396 40.236 39.000 -0.266 0.000 1.198 5 F HN 0.406 nan 8.300 nan 0.000 0.436 6 N N 3.781 122.434 118.700 -0.078 0.000 2.602 6 N HA 0.164 4.909 4.740 0.008 0.000 0.238 6 N C -0.461 174.947 175.510 -0.171 0.000 1.084 6 N CA -0.193 52.820 53.050 -0.061 0.000 0.952 6 N CB -0.041 38.397 38.487 -0.081 0.000 1.244 6 N HN 0.437 nan 8.380 nan 0.000 0.512 7 F N 0.743 120.763 119.950 0.118 0.000 2.713 7 F HA 0.283 4.814 4.527 0.007 0.000 0.294 7 F C 0.854 176.684 175.800 0.050 0.000 1.152 7 F CA -0.690 57.356 58.000 0.077 0.000 1.385 7 F CB -0.207 38.859 39.000 0.109 0.000 0.981 7 F HN 0.222 nan 8.300 nan 0.000 0.514 8 N N 0.917 119.719 118.700 0.171 0.000 2.407 8 N HA 0.039 4.784 4.740 0.008 0.000 0.250 8 N C 1.030 176.660 175.510 0.201 0.000 1.236 8 N CA 0.421 53.567 53.050 0.159 0.000 0.879 8 N CB 1.230 39.790 38.487 0.123 0.000 1.088 8 N HN 0.269 nan 8.380 nan 0.000 0.450 9 A N 1.126 124.081 122.820 0.225 0.000 2.275 9 A HA 0.398 4.723 4.320 0.008 0.000 0.212 9 A C 0.754 178.587 177.584 0.416 0.000 1.201 9 A CA 0.650 52.885 52.037 0.330 0.000 0.843 9 A CB -0.217 18.935 19.000 0.254 0.000 0.873 9 A HN 0.739 nan 8.150 nan 0.000 0.492 10 G N 0.294 109.252 108.800 0.264 0.000 2.400 10 G HA2 0.344 4.309 3.960 0.008 0.000 0.199 10 G HA3 0.344 4.309 3.960 0.008 0.000 0.199 10 G C -2.968 171.989 174.900 0.094 0.000 1.383 10 G CA -0.790 44.390 45.100 0.132 0.000 1.117 10 G HN 0.120 nan 8.290 nan 0.000 0.621 11 P HA 0.621 nan 4.420 nan 0.000 0.271 11 P C 0.168 177.511 177.300 0.072 0.000 1.244 11 P CA -0.108 63.011 63.100 0.032 0.000 0.793 11 P CB 0.800 32.510 31.700 0.016 0.000 0.984 12 S N -1.262 114.472 115.700 0.056 0.000 2.720 12 S HA 0.684 5.159 4.470 0.008 0.000 0.287 12 S C -0.886 173.735 174.600 0.035 0.000 1.168 12 S CA -0.691 57.574 58.200 0.108 0.000 0.832 12 S CB 1.165 64.517 63.200 0.253 0.000 1.166 12 S HN 0.625 nan 8.310 nan 0.000 0.493 13 A N 0.709 123.544 122.820 0.025 0.000 2.561 13 A HA 0.477 4.802 4.320 0.008 0.000 0.234 13 A C -0.515 177.015 177.584 -0.091 0.000 1.055 13 A CA 0.366 52.372 52.037 -0.051 0.000 0.756 13 A CB -0.551 18.400 19.000 -0.083 0.000 0.986 13 A HN 0.616 nan 8.150 nan 0.000 0.505 14 L N 2.177 123.309 121.223 -0.151 0.000 2.301 14 L HA 0.474 4.819 4.340 0.008 0.000 0.264 14 L C -2.240 174.406 176.870 -0.373 0.000 1.016 14 L CA -2.284 52.413 54.840 -0.239 0.000 0.821 14 L CB 1.963 43.908 42.059 -0.191 0.000 1.346 14 L HN 0.414 nan 8.230 nan 0.000 0.429 15 P HA 0.102 nan 4.420 nan 0.000 0.267 15 P C -0.094 176.912 177.300 -0.489 0.000 1.209 15 P CA -0.171 62.377 63.100 -0.921 0.000 0.763 15 P CB 0.570 31.202 31.700 -1.780 0.000 0.816 16 K N 4.344 124.552 120.400 -0.319 0.000 2.044 16 K HA -0.156 4.169 4.320 0.008 0.000 0.210 16 K C -0.840 175.688 176.600 -0.120 0.000 1.049 16 K CA 2.042 58.232 56.287 -0.162 0.000 0.927 16 K CB -1.623 30.826 32.500 -0.085 0.000 0.713 16 K HN 0.456 nan 8.250 nan 0.000 0.443 17 P HA -0.149 nan 4.420 nan 0.000 0.216 17 P C 1.034 178.314 177.300 -0.033 0.000 1.150 17 P CA 1.534 64.635 63.100 0.001 0.000 0.837 17 P CB 0.002 31.786 31.700 0.141 0.000 0.786 18 A N -0.887 121.855 122.820 -0.130 0.000 1.930 18 A HA -0.127 4.198 4.320 0.008 0.000 0.217 18 A C 2.209 179.741 177.584 -0.086 0.000 1.175 18 A CA 1.264 53.228 52.037 -0.121 0.000 0.627 18 A CB -1.548 17.331 19.000 -0.201 0.000 0.815 18 A HN 0.123 nan 8.150 nan 0.000 0.443 19 L N -0.962 120.209 121.223 -0.087 0.000 2.072 19 L HA -0.143 4.202 4.340 0.008 0.000 0.205 19 L C 2.584 179.466 176.870 0.020 0.000 1.079 19 L CA 1.331 56.156 54.840 -0.024 0.000 0.752 19 L CB -0.414 41.617 42.059 -0.047 0.000 0.906 19 L HN 0.457 nan 8.230 nan 0.000 0.436 20 E N -0.278 119.923 120.200 0.003 0.000 2.077 20 E HA -0.276 4.079 4.350 0.008 0.000 0.193 20 E C 2.226 178.861 176.600 0.058 0.000 0.989 20 E CA 1.043 57.459 56.400 0.027 0.000 0.800 20 E CB -0.062 29.648 29.700 0.016 0.000 0.746 20 E HN 0.293 nan 8.360 nan 0.000 0.452 21 R N 0.724 121.260 120.500 0.060 0.000 2.081 21 R HA -0.148 4.197 4.340 0.008 0.000 0.235 21 R C 2.247 178.652 176.300 0.175 0.000 1.131 21 R CA 1.362 57.521 56.100 0.098 0.000 0.960 21 R CB -0.220 30.125 30.300 0.075 0.000 0.856 21 R HN 0.143 nan 8.270 nan 0.000 0.436 22 A N 0.813 123.748 122.820 0.190 0.000 1.908 22 A HA -0.260 4.065 4.320 0.008 0.000 0.218 22 A C 2.123 179.857 177.584 0.249 0.000 1.181 22 A CA 1.651 53.889 52.037 0.335 0.000 0.627 22 A CB -0.690 18.518 19.000 0.346 0.000 0.818 22 A HN 0.611 nan 8.150 nan 0.000 0.445 23 Q N -0.302 119.592 119.800 0.157 0.000 2.050 23 Q HA -0.245 4.100 4.340 0.008 0.000 0.202 23 Q C 2.168 178.225 176.000 0.095 0.000 0.980 23 Q CA 2.108 57.975 55.803 0.107 0.000 0.840 23 Q CB -0.186 28.591 28.738 0.065 0.000 0.898 23 Q HN 0.679 nan 8.270 nan 0.000 0.424 24 K N 0.408 120.866 120.400 0.096 0.000 2.063 24 K HA -0.185 4.140 4.320 0.008 0.000 0.208 24 K C 1.232 177.886 176.600 0.091 0.000 1.048 24 K CA 1.787 58.121 56.287 0.079 0.000 0.928 24 K CB 0.011 32.555 32.500 0.073 0.000 0.713 24 K HN 0.413 nan 8.250 nan 0.000 0.442 25 E N 0.385 120.667 120.200 0.136 0.000 2.496 25 E HA -0.012 4.343 4.350 0.008 0.000 0.200 25 E C 1.389 178.073 176.600 0.140 0.000 1.016 25 E CA -0.167 56.319 56.400 0.144 0.000 0.962 25 E CB 0.156 29.977 29.700 0.202 0.000 1.071 25 E HN 0.150 nan 8.360 nan 0.000 0.457 26 L N 0.638 121.927 121.223 0.112 0.000 2.131 26 L HA -0.096 4.249 4.340 0.008 0.000 0.210 26 L C 1.870 178.762 176.870 0.037 0.000 1.092 26 L CA 1.576 56.461 54.840 0.075 0.000 0.759 26 L CB -0.021 42.067 42.059 0.049 0.000 0.903 26 L HN 0.315 nan 8.230 nan 0.000 0.435 27 L N -1.650 119.597 121.223 0.041 0.000 2.463 27 L HA 0.151 4.496 4.340 0.008 0.000 0.219 27 L C 0.307 177.204 176.870 0.045 0.000 1.088 27 L CA 0.089 54.945 54.840 0.026 0.000 0.849 27 L CB -0.090 41.978 42.059 0.016 0.000 1.012 27 L HN 0.266 nan 8.230 nan 0.000 0.468 28 N N 0.206 118.946 118.700 0.068 0.000 2.675 28 N HA 0.115 4.860 4.740 0.008 0.000 0.254 28 N C -1.352 174.219 175.510 0.102 0.000 1.224 28 N CA -0.479 52.613 53.050 0.070 0.000 0.777 28 N CB 0.581 39.089 38.487 0.034 0.000 1.256 28 N HN -0.048 nan 8.380 nan 0.000 0.531 29 F N 3.575 123.520 119.950 -0.008 0.000 2.438 29 F HA 0.350 4.882 4.527 0.008 0.000 0.356 29 F C 1.106 176.916 175.800 0.018 0.000 1.099 29 F CA -0.087 57.909 58.000 -0.005 0.000 1.185 29 F CB 0.444 39.413 39.000 -0.051 0.000 1.115 29 F HN 0.553 nan 8.300 nan 0.000 0.526 30 N N 4.430 122.661 118.700 -0.782 0.000 2.727 30 N HA -0.265 4.480 4.740 0.008 0.000 0.249 30 N C -0.203 175.136 175.510 -0.284 0.000 1.048 30 N CA 1.368 54.004 53.050 -0.691 0.000 0.714 30 N CB -1.200 36.605 38.487 -1.136 0.000 0.959 30 N HN 0.867 nan 8.380 nan 0.000 0.544 31 D N -3.405 116.900 120.400 -0.159 0.000 2.983 31 D HA -0.230 4.415 4.640 0.008 0.000 0.225 31 D C 0.987 177.265 176.300 -0.037 0.000 1.174 31 D CA 1.539 55.495 54.000 -0.073 0.000 0.831 31 D CB -1.679 39.082 40.800 -0.066 0.000 1.104 31 D HN 0.766 nan 8.370 nan 0.000 0.421 32 T N -3.479 111.066 114.554 -0.016 0.000 3.081 32 T HA -0.063 4.292 4.350 0.008 0.000 0.255 32 T C 1.105 175.827 174.700 0.037 0.000 1.113 32 T CA 0.705 62.824 62.100 0.031 0.000 1.082 32 T CB 0.441 69.366 68.868 0.094 0.000 0.939 32 T HN 0.126 nan 8.240 nan 0.000 0.506 33 Q N -0.354 119.466 119.800 0.033 0.000 2.460 33 Q HA -0.128 4.217 4.340 0.008 0.000 0.248 33 Q C -0.326 175.697 176.000 0.039 0.000 0.847 33 Q CA 1.011 56.832 55.803 0.029 0.000 1.214 33 Q CB -2.365 26.384 28.738 0.018 0.000 1.523 33 Q HN 0.670 nan 8.270 nan 0.000 0.602 34 M N -0.693 118.945 119.600 0.063 0.000 2.644 34 M HA 0.437 4.922 4.480 0.008 0.000 0.304 34 M C 0.321 176.670 176.300 0.082 0.000 1.215 34 M CA -0.579 54.756 55.300 0.059 0.000 0.871 34 M CB 2.267 34.903 32.600 0.060 0.000 1.740 34 M HN 0.022 nan 8.290 nan 0.000 0.464 35 S N 0.210 115.930 115.700 0.034 0.000 2.584 35 S HA 0.121 4.596 4.470 0.008 0.000 0.270 35 S C 0.962 175.543 174.600 -0.032 0.000 1.346 35 S CA -0.471 57.733 58.200 0.007 0.000 1.018 35 S CB 1.080 64.251 63.200 -0.047 0.000 0.899 35 S HN 0.616 nan 8.310 nan 0.000 0.542 36 V N 5.185 124.994 119.914 -0.175 0.000 2.568 36 V HA -0.159 3.966 4.120 0.008 0.000 0.253 36 V C 2.043 178.033 176.094 -0.173 0.000 1.072 36 V CA 2.227 64.283 62.300 -0.406 0.000 1.084 36 V CB -0.544 30.672 31.823 -1.012 0.000 0.676 36 V HN 0.941 nan 8.190 nan 0.000 0.469 37 M N -0.943 118.600 119.600 -0.095 0.000 2.549 37 M HA -0.100 4.385 4.480 0.008 0.000 0.260 37 M C 1.505 177.761 176.300 -0.074 0.000 1.076 37 M CA 1.425 56.681 55.300 -0.073 0.000 1.090 37 M CB -0.146 32.376 32.600 -0.131 0.000 1.418 37 M HN 0.408 nan 8.290 nan 0.000 0.486 38 E N -0.069 120.098 120.200 -0.056 0.000 2.498 38 E HA 0.225 4.580 4.350 0.008 0.000 0.203 38 E C -0.215 176.377 176.600 -0.014 0.000 1.013 38 E CA -0.177 56.203 56.400 -0.033 0.000 0.927 38 E CB 0.549 30.237 29.700 -0.019 0.000 1.012 38 E HN 0.417 nan 8.360 nan 0.000 0.482 39 L N 1.000 122.214 121.223 -0.015 0.000 2.357 39 L HA 0.227 4.571 4.340 0.008 0.000 0.273 39 L C 0.629 177.501 176.870 0.003 0.000 1.080 39 L CA -0.623 54.229 54.840 0.020 0.000 0.803 39 L CB 1.338 43.438 42.059 0.068 0.000 1.174 39 L HN -0.075 nan 8.230 nan 0.000 0.443 40 S N 0.789 116.505 115.700 0.028 0.000 2.549 40 S HA -0.025 4.450 4.470 0.008 0.000 0.286 40 S C 1.326 175.946 174.600 0.034 0.000 1.314 40 S CA -0.532 57.688 58.200 0.033 0.000 1.062 40 S CB 0.336 63.530 63.200 -0.009 0.000 0.865 40 S HN 0.757 nan 8.310 nan 0.000 0.498 41 H N 5.051 124.043 119.070 -0.129 0.000 2.559 41 H HA 0.143 4.704 4.556 0.008 0.000 0.273 41 H C 0.996 176.364 175.328 0.067 0.000 1.000 41 H CA 0.523 56.480 56.048 -0.152 0.000 1.195 41 H CB -0.147 29.452 29.762 -0.271 0.000 1.368 41 H HN 0.625 nan 8.280 nan 0.000 0.592 42 R N 1.473 121.760 120.500 -0.355 0.000 2.362 42 R HA 0.098 4.443 4.340 0.008 0.000 0.227 42 R C 0.595 176.859 176.300 -0.060 0.000 0.905 42 R CA 0.384 56.340 56.100 -0.240 0.000 1.067 42 R CB 0.452 30.550 30.300 -0.337 0.000 1.078 42 R HN 0.322 nan 8.270 nan 0.000 0.516 43 S N 0.063 115.772 115.700 0.015 0.000 2.585 43 S HA 0.007 4.482 4.470 0.008 0.000 0.273 43 S C 1.099 175.752 174.600 0.088 0.000 1.339 43 S CA -0.500 57.735 58.200 0.058 0.000 1.028 43 S CB 2.037 65.291 63.200 0.090 0.000 0.906 43 S HN 0.173 nan 8.310 nan 0.000 0.528 44 Q N 1.368 121.210 119.800 0.069 0.000 2.167 44 Q HA -0.100 4.245 4.340 0.008 0.000 0.202 44 Q C 1.981 178.042 176.000 0.102 0.000 0.970 44 Q CA 1.555 57.399 55.803 0.068 0.000 0.855 44 Q CB -0.329 28.439 28.738 0.050 0.000 0.911 44 Q HN 0.921 nan 8.270 nan 0.000 0.438 45 S N 0.129 115.915 115.700 0.142 0.000 2.359 45 S HA -0.198 4.277 4.470 0.008 0.000 0.224 45 S C 1.558 176.309 174.600 0.252 0.000 1.035 45 S CA 1.425 59.761 58.200 0.227 0.000 1.018 45 S CB -0.572 62.791 63.200 0.271 0.000 0.876 45 S HN 0.534 nan 8.310 nan 0.000 0.448 46 Y N 2.146 122.515 120.300 0.115 0.000 2.200 46 Y HA -0.030 4.525 4.550 0.008 0.000 0.290 46 Y C 2.163 178.137 175.900 0.124 0.000 1.137 46 Y CA 1.358 59.507 58.100 0.083 0.000 1.163 46 Y CB -0.399 38.090 38.460 0.049 0.000 0.988 46 Y HN 0.250 nan 8.280 nan 0.000 0.518 47 E N -0.028 120.151 120.200 -0.036 0.000 2.153 47 E HA -0.225 4.130 4.350 0.008 0.000 0.194 47 E C 1.918 178.474 176.600 -0.073 0.000 0.988 47 E CA 1.414 57.762 56.400 -0.086 0.000 0.811 47 E CB -0.055 29.657 29.700 0.020 0.000 0.746 47 E HN 0.633 nan 8.360 nan 0.000 0.466 48 E N -0.058 120.132 120.200 -0.018 0.000 2.106 48 E HA -0.138 4.216 4.350 0.008 0.000 0.192 48 E C 2.063 178.666 176.600 0.006 0.000 0.984 48 E CA 0.762 57.175 56.400 0.022 0.000 0.806 48 E CB 0.189 29.931 29.700 0.070 0.000 0.750 48 E HN 0.040 nan 8.360 nan 0.000 0.458 49 V N 0.408 120.293 119.914 -0.048 0.000 2.307 49 V HA -0.273 3.852 4.120 0.008 0.000 0.245 49 V C 2.133 178.163 176.094 -0.107 0.000 1.045 49 V CA 2.199 64.471 62.300 -0.047 0.000 1.024 49 V CB -0.544 31.243 31.823 -0.060 0.000 0.651 49 V HN 0.334 nan 8.190 nan 0.000 0.449 50 H N 0.741 119.554 119.070 -0.428 0.000 2.289 50 H HA -0.255 4.306 4.556 0.008 0.000 0.296 50 H C 2.352 177.709 175.328 0.048 0.000 1.091 50 H CA 2.488 58.413 56.048 -0.204 0.000 1.274 50 H CB -0.024 29.546 29.762 -0.320 0.000 1.364 50 H HN 0.647 nan 8.280 nan 0.000 0.490 51 E N -0.365 119.886 120.200 0.084 0.000 2.107 51 E HA -0.206 4.148 4.350 0.008 0.000 0.191 51 E C 2.365 178.987 176.600 0.036 0.000 0.982 51 E CA 1.000 57.436 56.400 0.060 0.000 0.809 51 E CB -0.182 29.555 29.700 0.062 0.000 0.756 51 E HN 0.621 nan 8.360 nan 0.000 0.459 52 Q N 0.022 119.840 119.800 0.030 0.000 2.124 52 Q HA -0.181 4.163 4.340 0.008 0.000 0.202 52 Q C 2.141 178.158 176.000 0.029 0.000 0.977 52 Q CA 1.499 57.318 55.803 0.027 0.000 0.850 52 Q CB -0.192 28.564 28.738 0.030 0.000 0.901 52 Q HN 0.458 nan 8.270 nan 0.000 0.429 53 A N 0.550 123.392 122.820 0.037 0.000 1.902 53 A HA -0.243 4.082 4.320 0.008 0.000 0.217 53 A C 1.913 179.609 177.584 0.187 0.000 1.181 53 A CA 1.568 53.643 52.037 0.064 0.000 0.623 53 A CB -0.486 18.494 19.000 -0.034 0.000 0.818 53 A HN 0.470 nan 8.150 nan 0.000 0.443 54 Q N -0.354 119.554 119.800 0.180 0.000 2.084 54 Q HA -0.164 4.181 4.340 0.008 0.000 0.202 54 Q C 1.900 177.909 176.000 0.015 0.000 0.978 54 Q CA 1.462 57.288 55.803 0.039 0.000 0.844 54 Q CB -0.227 28.435 28.738 -0.126 0.000 0.898 54 Q HN 0.619 nan 8.270 nan 0.000 0.426 55 N N 0.639 119.349 118.700 0.016 0.000 2.104 55 N HA -0.139 4.606 4.740 0.008 0.000 0.190 55 N C 1.754 177.269 175.510 0.008 0.000 1.024 55 N CA 1.060 54.115 53.050 0.008 0.000 0.853 55 N CB -0.248 38.246 38.487 0.011 0.000 1.008 55 N HN 0.203 nan 8.380 nan 0.000 0.424 56 L N 0.304 121.537 121.223 0.016 0.000 2.056 56 L HA -0.083 4.262 4.340 0.008 0.000 0.207 56 L C 2.191 179.065 176.870 0.007 0.000 1.078 56 L CA 0.661 55.506 54.840 0.008 0.000 0.749 56 L CB -0.369 41.694 42.059 0.006 0.000 0.901 56 L HN 0.111 nan 8.230 nan 0.000 0.433 57 L N -0.585 120.651 121.223 0.021 0.000 2.046 57 L HA -0.226 4.119 4.340 0.008 0.000 0.208 57 L C 2.835 179.696 176.870 -0.015 0.000 1.077 57 L CA 1.248 56.094 54.840 0.010 0.000 0.747 57 L CB -0.405 41.675 42.059 0.035 0.000 0.896 57 L HN 0.212 nan 8.230 nan 0.000 0.432 58 R N 0.086 120.577 120.500 -0.016 0.000 2.081 58 R HA -0.231 4.114 4.340 0.008 0.000 0.235 58 R C 2.265 178.550 176.300 -0.025 0.000 1.131 58 R CA 1.884 57.968 56.100 -0.027 0.000 0.960 58 R CB -0.147 30.142 30.300 -0.020 0.000 0.856 58 R HN 0.396 nan 8.270 nan 0.000 0.436 59 E N 0.306 120.496 120.200 -0.016 0.000 2.051 59 E HA -0.200 4.155 4.350 0.008 0.000 0.192 59 E C 2.010 178.598 176.600 -0.020 0.000 0.991 59 E CA 1.297 57.688 56.400 -0.016 0.000 0.799 59 E CB -0.068 29.625 29.700 -0.011 0.000 0.748 59 E HN 0.392 nan 8.360 nan 0.000 0.449 60 L N 0.323 121.535 121.223 -0.019 0.000 2.156 60 L HA -0.094 4.251 4.340 0.008 0.000 0.208 60 L C 2.215 179.070 176.870 -0.025 0.000 1.095 60 L CA 0.629 55.456 54.840 -0.021 0.000 0.770 60 L CB -0.017 42.032 42.059 -0.016 0.000 0.914 60 L HN 0.228 nan 8.230 nan 0.000 0.439 61 L N -1.119 120.083 121.223 -0.035 0.000 2.607 61 L HA 0.098 4.442 4.340 0.008 0.000 0.228 61 L C 0.373 177.208 176.870 -0.057 0.000 1.123 61 L CA -0.017 54.793 54.840 -0.050 0.000 0.890 61 L CB 0.033 42.046 42.059 -0.075 0.000 1.103 61 L HN 0.250 nan 8.230 nan 0.000 0.468 62 Q N 1.161 120.933 119.800 -0.045 0.000 2.443 62 Q HA -0.194 4.151 4.340 0.008 0.000 0.337 62 Q C -0.326 175.630 176.000 -0.073 0.000 1.401 62 Q CA 0.373 56.150 55.803 -0.044 0.000 0.943 62 Q CB -1.217 27.503 28.738 -0.031 0.000 1.177 62 Q HN 0.471 nan 8.270 nan 0.000 0.394 63 I N 1.547 122.066 120.570 -0.085 0.000 2.452 63 I HA 0.157 4.331 4.170 0.008 0.000 0.287 63 I C -1.609 174.472 176.117 -0.060 0.000 1.079 63 I CA -1.894 59.325 61.300 -0.135 0.000 1.387 63 I CB 0.294 38.224 38.000 -0.116 0.000 1.404 63 I HN 0.031 nan 8.210 nan 0.000 0.522 64 P HA 0.078 nan 4.420 nan 0.000 0.271 64 P C 0.244 177.631 177.300 0.145 0.000 1.233 64 P CA -0.248 62.901 63.100 0.082 0.000 0.789 64 P CB 0.492 32.292 31.700 0.168 0.000 0.951 65 N N 1.065 119.824 118.700 0.097 0.000 2.289 65 N HA -0.136 4.608 4.740 0.008 0.000 0.184 65 N C 0.713 176.267 175.510 0.073 0.000 1.016 65 N CA 1.198 54.290 53.050 0.070 0.000 0.872 65 N CB -0.574 37.936 38.487 0.039 0.000 0.973 65 N HN 0.563 nan 8.380 nan 0.000 0.433 66 D N -1.186 119.270 120.400 0.094 0.000 2.319 66 D HA -0.078 4.567 4.640 0.008 0.000 0.230 66 D C -0.322 175.897 176.300 -0.135 0.000 1.094 66 D CA -0.025 53.963 54.000 -0.020 0.000 0.856 66 D CB -0.624 40.138 40.800 -0.063 0.000 0.915 66 D HN 0.153 nan 8.370 nan 0.000 0.517 67 Y N 0.493 120.774 120.300 -0.032 0.000 2.387 67 Y HA 0.421 4.976 4.550 0.008 0.000 0.336 67 Y C 0.556 176.423 175.900 -0.055 0.000 1.067 67 Y CA -1.090 56.983 58.100 -0.045 0.000 1.114 67 Y CB 1.512 39.944 38.460 -0.046 0.000 1.208 67 Y HN -0.175 nan 8.280 nan 0.000 0.458 68 Q N 2.224 122.057 119.800 0.054 0.000 2.301 68 Q HA 0.683 5.028 4.340 0.008 0.000 0.267 68 Q C -1.649 174.332 176.000 -0.032 0.000 1.035 68 Q CA -0.709 55.093 55.803 -0.001 0.000 0.856 68 Q CB 1.308 30.032 28.738 -0.024 0.000 1.337 68 Q HN 0.718 nan 8.270 nan 0.000 0.450 69 I N 4.167 124.671 120.570 -0.109 0.000 2.339 69 I HA 0.317 4.492 4.170 0.008 0.000 0.290 69 I C -0.826 175.071 176.117 -0.367 0.000 0.994 69 I CA -0.424 60.747 61.300 -0.216 0.000 1.191 69 I CB 1.051 38.894 38.000 -0.261 0.000 1.343 69 I HN 0.454 nan 8.210 nan 0.000 0.458 70 L N 6.126 127.174 121.223 -0.292 0.000 2.334 70 L HA 0.582 4.927 4.340 0.008 0.000 0.273 70 L C -0.987 175.741 176.870 -0.236 0.000 1.013 70 L CA -0.577 54.115 54.840 -0.248 0.000 0.816 70 L CB 1.580 43.619 42.059 -0.033 0.000 1.278 70 L HN 0.439 nan 8.230 nan 0.000 0.431 71 F N 3.409 123.365 119.950 0.009 0.000 2.382 71 F HA 0.552 5.084 4.527 0.009 0.000 0.361 71 F C -0.123 175.670 175.800 -0.012 0.000 1.109 71 F CA -0.702 57.294 58.000 -0.006 0.000 1.031 71 F CB 1.311 40.311 39.000 0.000 0.000 1.234 71 F HN 0.154 nan 8.300 nan 0.000 0.445 72 L N 2.640 123.934 121.223 0.119 0.000 2.301 72 L HA 0.530 4.875 4.340 0.008 0.000 0.264 72 L C -0.405 176.456 176.870 -0.015 0.000 1.016 72 L CA -1.105 53.712 54.840 -0.038 0.000 0.821 72 L CB 2.120 44.089 42.059 -0.150 0.000 1.346 72 L HN 0.534 nan 8.230 nan 0.000 0.429 73 Q N -0.419 119.354 119.800 -0.045 0.000 2.195 73 Q HA 0.523 4.868 4.340 0.008 0.000 0.250 73 Q C 0.540 176.505 176.000 -0.058 0.000 0.988 73 Q CA 0.117 55.899 55.803 -0.035 0.000 0.911 73 Q CB 1.626 30.352 28.738 -0.020 0.000 1.258 73 Q HN 0.904 nan 8.270 nan 0.000 0.475 74 G N -0.563 108.204 108.800 -0.054 0.000 2.195 74 G HA2 -0.082 3.883 3.960 0.008 0.000 0.224 74 G HA3 -0.082 3.883 3.960 0.008 0.000 0.224 74 G C 0.432 175.276 174.900 -0.092 0.000 0.990 74 G CA -0.095 44.965 45.100 -0.066 0.000 0.639 74 G HN 1.305 nan 8.290 nan 0.000 0.514 75 G N -0.932 107.810 108.800 -0.095 0.000 2.795 75 G HA2 0.324 4.289 3.960 0.008 0.000 0.664 75 G HA3 0.324 4.289 3.960 0.008 0.000 0.664 75 G C 1.123 175.915 174.900 -0.180 0.000 1.381 75 G CA 0.986 46.010 45.100 -0.126 0.000 0.853 75 G HN 1.879 nan 8.290 nan 0.000 0.545 76 A N -0.323 122.368 122.820 -0.215 0.000 2.019 76 A HA 0.141 4.466 4.320 0.008 0.000 0.219 76 A C 2.775 179.945 177.584 -0.690 0.000 1.164 76 A CA 2.851 54.736 52.037 -0.254 0.000 0.644 76 A CB -0.632 18.257 19.000 -0.185 0.000 0.805 76 A HN 1.590 nan 8.150 nan 0.000 0.449 77 S N -0.676 114.630 115.700 -0.657 0.000 2.383 77 S HA -0.153 4.322 4.470 0.008 0.000 0.229 77 S C 1.786 176.137 174.600 -0.414 0.000 1.030 77 S CA 1.495 59.260 58.200 -0.725 0.000 1.002 77 S CB -0.345 62.727 63.200 -0.214 0.000 0.829 77 S HN 0.527 nan 8.310 nan 0.000 0.467 78 L N 1.669 122.734 121.223 -0.262 0.000 2.217 78 L HA 0.014 4.359 4.340 0.008 0.000 0.211 78 L C 2.110 178.874 176.870 -0.175 0.000 1.107 78 L CA 1.471 56.218 54.840 -0.155 0.000 0.783 78 L CB -0.541 41.446 42.059 -0.121 0.000 0.919 78 L HN 0.109 nan 8.230 nan 0.000 0.442 79 Q N -0.638 118.986 119.800 -0.294 0.000 2.170 79 Q HA -0.154 4.191 4.340 0.008 0.000 0.203 79 Q C 2.258 178.152 176.000 -0.177 0.000 0.976 79 Q CA 1.674 57.255 55.803 -0.370 0.000 0.858 79 Q CB -0.493 27.736 28.738 -0.849 0.000 0.907 79 Q HN 0.617 nan 8.270 nan 0.000 0.433 80 F N -0.263 119.614 119.950 -0.122 0.000 2.202 80 F HA -0.233 4.299 4.527 0.008 0.000 0.301 80 F C 2.458 178.253 175.800 -0.009 0.000 1.082 80 F CA 1.123 59.120 58.000 -0.005 0.000 1.313 80 F CB 0.014 39.060 39.000 0.077 0.000 1.024 80 F HN 0.136 nan 8.300 nan 0.000 0.495 81 T N -0.904 113.741 114.554 0.152 0.000 3.034 81 T HA 0.012 4.367 4.350 0.008 0.000 0.248 81 T C 1.793 176.512 174.700 0.032 0.000 1.040 81 T CA 0.088 62.241 62.100 0.089 0.000 1.107 81 T CB -0.001 68.908 68.868 0.067 0.000 0.932 81 T HN 0.134 nan 8.240 nan 0.000 0.474 82 M N 0.619 120.199 119.600 -0.033 0.000 2.159 82 M HA 0.007 4.492 4.480 0.008 0.000 0.263 82 M C 1.995 178.294 176.300 -0.002 0.000 1.063 82 M CA 1.315 56.549 55.300 -0.110 0.000 1.110 82 M CB -0.168 32.280 32.600 -0.254 0.000 1.374 82 M HN 0.355 nan 8.290 nan 0.000 0.411 83 L N 1.483 122.753 121.223 0.078 0.000 1.955 83 L HA -0.090 4.255 4.340 0.008 0.000 0.213 83 L C -0.996 175.938 176.870 0.106 0.000 1.072 83 L CA 2.238 57.146 54.840 0.113 0.000 0.755 83 L CB -1.948 40.070 42.059 -0.069 0.000 0.888 83 L HN 0.107 nan 8.230 nan 0.000 0.432 84 P HA -0.175 nan 4.420 nan 0.000 0.220 84 P C 1.980 179.382 177.300 0.169 0.000 1.148 84 P CA 1.726 64.982 63.100 0.260 0.000 0.803 84 P CB -0.223 31.646 31.700 0.281 0.000 0.782 85 M N -0.803 118.858 119.600 0.102 0.000 2.213 85 M HA -0.133 4.351 4.480 0.008 0.000 0.263 85 M C 1.885 178.222 176.300 0.062 0.000 1.062 85 M CA 1.594 56.928 55.300 0.057 0.000 1.105 85 M CB -0.547 32.054 32.600 0.001 0.000 1.385 85 M HN 0.018 nan 8.290 nan 0.000 0.417 86 N N -0.506 118.251 118.700 0.096 0.000 2.402 86 N HA 0.070 4.815 4.740 0.008 0.000 0.174 86 N C 1.473 177.068 175.510 0.142 0.000 1.027 86 N CA 0.957 54.083 53.050 0.126 0.000 0.891 86 N CB 0.545 39.186 38.487 0.256 0.000 1.016 86 N HN 0.344 nan 8.380 nan 0.000 0.439 87 L N 0.303 121.634 121.223 0.179 0.000 2.749 87 L HA 0.214 4.559 4.340 0.008 0.000 0.242 87 L C 0.044 177.045 176.870 0.218 0.000 1.103 87 L CA -0.044 54.914 54.840 0.197 0.000 0.906 87 L CB 0.628 42.827 42.059 0.235 0.000 1.228 87 L HN 0.003 nan 8.230 nan 0.000 0.517 88 L N 2.207 123.569 121.223 0.232 0.000 2.399 88 L HA 0.200 4.545 4.340 0.008 0.000 0.257 88 L C 0.735 177.661 176.870 0.094 0.000 1.236 88 L CA 0.006 54.949 54.840 0.172 0.000 1.144 88 L CB -0.358 41.831 42.059 0.218 0.000 1.379 88 L HN 0.071 nan 8.230 nan 0.000 0.414 89 T N -0.036 114.558 114.554 0.068 0.000 2.816 89 T HA 0.295 4.650 4.350 0.008 0.000 0.282 89 T C 0.292 175.009 174.700 0.029 0.000 0.993 89 T CA -0.801 61.325 62.100 0.044 0.000 0.994 89 T CB 0.838 69.728 68.868 0.036 0.000 1.025 89 T HN 0.503 nan 8.240 nan 0.000 0.529 90 K N -0.095 120.318 120.400 0.023 0.000 2.414 90 K HA 0.387 4.712 4.320 0.008 0.000 0.272 90 K C 1.447 178.053 176.600 0.010 0.000 0.993 90 K CA 0.955 57.252 56.287 0.016 0.000 0.964 90 K CB -0.502 32.007 32.500 0.015 0.000 0.925 90 K HN 1.153 nan 8.250 nan 0.000 0.487 91 G N 1.688 110.492 108.800 0.006 0.000 2.184 91 G HA2 -0.297 3.668 3.960 0.008 0.000 0.264 91 G HA3 -0.297 3.668 3.960 0.008 0.000 0.264 91 G C 0.152 175.048 174.900 -0.007 0.000 0.975 91 G CA 0.855 45.956 45.100 0.001 0.000 0.642 91 G HN 1.037 nan 8.290 nan 0.000 0.536 92 T N -1.722 112.826 114.554 -0.009 0.000 2.927 92 T HA 0.806 5.160 4.350 0.008 0.000 0.286 92 T C -0.152 174.521 174.700 -0.044 0.000 1.040 92 T CA -0.882 61.200 62.100 -0.030 0.000 1.010 92 T CB 2.620 71.469 68.868 -0.031 0.000 1.177 92 T HN 0.576 nan 8.240 nan 0.000 0.546 93 I N 0.436 120.952 120.570 -0.090 0.000 2.498 93 I HA 0.525 4.699 4.170 0.008 0.000 0.290 93 I C 0.536 176.507 176.117 -0.243 0.000 1.032 93 I CA -1.194 60.048 61.300 -0.097 0.000 1.073 93 I CB 2.152 40.108 38.000 -0.075 0.000 1.251 93 I HN 0.965 nan 8.210 nan 0.000 0.426 94 G N 3.820 112.501 108.800 -0.199 0.000 2.393 94 G HA2 0.204 4.169 3.960 0.008 0.000 0.311 94 G HA3 0.204 4.169 3.960 0.008 0.000 0.311 94 G C -0.542 174.326 174.900 -0.054 0.000 1.067 94 G CA -0.242 44.576 45.100 -0.471 0.000 1.000 94 G HN 0.512 nan 8.290 nan 0.000 0.422 95 N N 1.442 119.992 118.700 -0.250 0.000 2.419 95 N HA 0.417 5.162 4.740 0.008 0.000 0.277 95 N C -1.390 174.086 175.510 -0.056 0.000 1.006 95 N CA -0.476 52.605 53.050 0.052 0.000 0.923 95 N CB 0.899 39.422 38.487 0.060 0.000 1.140 95 N HN 0.369 nan 8.380 nan 0.000 0.488 96 Y N 1.062 121.426 120.300 0.106 0.000 2.393 96 Y HA 0.419 4.974 4.550 0.008 0.000 0.341 96 Y C 0.017 175.938 175.900 0.034 0.000 0.988 96 Y CA -0.864 57.309 58.100 0.121 0.000 1.078 96 Y CB 1.627 40.136 38.460 0.081 0.000 1.203 96 Y HN 0.108 nan 8.280 nan 0.000 0.453 97 V N 5.393 125.390 119.914 0.138 0.000 2.350 97 V HA 0.272 4.397 4.120 0.008 0.000 0.276 97 V C -0.210 175.996 176.094 0.186 0.000 1.028 97 V CA -0.770 61.557 62.300 0.046 0.000 0.860 97 V CB 0.748 32.524 31.823 -0.078 0.000 0.990 97 V HN 0.562 nan 8.190 nan 0.000 0.453 98 L N 5.593 126.918 121.223 0.171 0.000 2.261 98 L HA 0.395 4.740 4.340 0.008 0.000 0.289 98 L C 0.966 177.959 176.870 0.204 0.000 1.059 98 L CA -0.026 54.927 54.840 0.188 0.000 0.816 98 L CB 1.131 43.325 42.059 0.225 0.000 1.191 98 L HN 0.836 nan 8.230 nan 0.000 0.431 99 T N -1.632 112.932 114.554 0.017 0.000 3.170 99 T HA 0.539 4.894 4.350 0.008 0.000 0.288 99 T C 0.410 174.749 174.700 -0.602 0.000 0.992 99 T CA 0.032 62.102 62.100 -0.049 0.000 0.909 99 T CB 0.814 69.778 68.868 0.160 0.000 1.133 99 T HN 0.751 nan 8.240 nan 0.000 0.530 100 G N 0.868 108.928 108.800 -1.233 0.000 2.325 100 G HA2 0.368 4.333 3.960 0.008 0.000 0.295 100 G HA3 0.368 4.333 3.960 0.008 0.000 0.295 100 G C 0.444 174.929 174.900 -0.692 0.000 1.274 100 G CA 0.128 44.416 45.100 -1.353 0.000 0.857 100 G HN 0.205 nan 8.290 nan 0.000 0.499 101 S N -1.306 114.271 115.700 -0.205 0.000 2.406 101 S HA -0.048 4.427 4.470 0.008 0.000 0.228 101 S C 1.810 176.283 174.600 -0.211 0.000 1.020 101 S CA 1.943 60.047 58.200 -0.160 0.000 0.965 101 S CB -0.390 62.709 63.200 -0.169 0.000 0.798 101 S HN 0.577 nan 8.310 nan 0.000 0.488 102 W N 1.860 123.161 121.300 0.002 0.000 2.374 102 W HA 0.022 4.686 4.660 0.008 0.000 0.288 102 W C 2.904 179.383 176.519 -0.066 0.000 1.218 102 W CA 0.732 58.104 57.345 0.045 0.000 1.245 102 W CB -0.407 29.145 29.460 0.154 0.000 1.126 102 W HN 0.276 nan 8.180 nan 0.000 0.545 103 S N 0.338 116.127 115.700 0.148 0.000 2.356 103 S HA -0.225 4.250 4.470 0.008 0.000 0.223 103 S C 1.426 175.999 174.600 -0.045 0.000 1.032 103 S CA 1.641 59.903 58.200 0.103 0.000 1.005 103 S CB -0.466 62.789 63.200 0.092 0.000 0.867 103 S HN 0.374 nan 8.310 nan 0.000 0.449 104 E N 0.770 120.925 120.200 -0.074 0.000 2.118 104 E HA -0.135 4.220 4.350 0.008 0.000 0.195 104 E C 2.023 178.516 176.600 -0.179 0.000 0.992 104 E CA 0.811 57.150 56.400 -0.103 0.000 0.804 104 E CB 0.001 29.673 29.700 -0.047 0.000 0.741 104 E HN 0.206 nan 8.360 nan 0.000 0.458 105 K N 0.358 120.646 120.400 -0.188 0.000 2.097 105 K HA -0.034 4.291 4.320 0.008 0.000 0.205 105 K C 2.000 178.301 176.600 -0.499 0.000 1.050 105 K CA 1.030 57.198 56.287 -0.198 0.000 0.938 105 K CB -0.377 32.158 32.500 0.058 0.000 0.718 105 K HN 0.093 nan 8.250 nan 0.000 0.442 106 A N 1.464 123.751 122.820 -0.888 0.000 1.898 106 A HA -0.122 4.203 4.320 0.008 0.000 0.216 106 A C 2.219 179.443 177.584 -0.600 0.000 1.181 106 A CA 1.248 52.711 52.037 -0.957 0.000 0.620 106 A CB -0.569 17.942 19.000 -0.816 0.000 0.819 106 A HN 0.240 nan 8.150 nan 0.000 0.442 107 L N 0.152 120.936 121.223 -0.732 0.000 2.083 107 L HA -0.136 4.209 4.340 0.008 0.000 0.209 107 L C 2.233 178.798 176.870 -0.509 0.000 1.083 107 L CA 2.748 56.959 54.840 -1.048 0.000 0.752 107 L CB -0.551 41.042 42.059 -0.775 0.000 0.899 107 L HN 0.453 nan 8.230 nan 0.000 0.433 108 K N -0.715 119.501 120.400 -0.306 0.000 2.063 108 K HA -0.211 4.114 4.320 0.008 0.000 0.208 108 K C 1.934 178.474 176.600 -0.101 0.000 1.048 108 K CA 1.678 57.870 56.287 -0.159 0.000 0.928 108 K CB -0.086 32.356 32.500 -0.096 0.000 0.713 108 K HN 0.352 nan 8.250 nan 0.000 0.442 109 E N 0.238 120.393 120.200 -0.076 0.000 2.153 109 E HA -0.145 4.210 4.350 0.008 0.000 0.194 109 E C 1.895 178.503 176.600 0.013 0.000 0.988 109 E CA 1.179 57.588 56.400 0.015 0.000 0.811 109 E CB -0.236 29.530 29.700 0.110 0.000 0.746 109 E HN 0.469 nan 8.360 nan 0.000 0.466 110 A N 1.281 124.081 122.820 -0.034 0.000 1.969 110 A HA -0.148 4.177 4.320 0.008 0.000 0.218 110 A C 2.017 179.614 177.584 0.021 0.000 1.169 110 A CA 1.231 53.302 52.037 0.057 0.000 0.635 110 A CB -0.270 18.823 19.000 0.155 0.000 0.810 110 A HN 0.107 nan 8.150 nan 0.000 0.445 111 K N -0.289 120.083 120.400 -0.047 0.000 2.280 111 K HA 0.038 4.363 4.320 0.008 0.000 0.202 111 K C 1.640 178.240 176.600 0.001 0.000 1.047 111 K CA 0.707 56.979 56.287 -0.026 0.000 0.942 111 K CB -0.274 32.194 32.500 -0.055 0.000 0.739 111 K HN 0.449 nan 8.250 nan 0.000 0.457 112 L N 0.444 121.672 121.223 0.007 0.000 2.131 112 L HA -0.161 4.184 4.340 0.008 0.000 0.210 112 L C 1.700 178.587 176.870 0.028 0.000 1.092 112 L CA 1.281 56.132 54.840 0.018 0.000 0.759 112 L CB -0.030 42.044 42.059 0.024 0.000 0.903 112 L HN 0.246 nan 8.230 nan 0.000 0.435 113 L N -2.028 119.220 121.223 0.042 0.000 2.731 113 L HA 0.362 4.707 4.340 0.008 0.000 0.240 113 L C 0.704 177.606 176.870 0.053 0.000 1.120 113 L CA 0.058 54.928 54.840 0.051 0.000 0.913 113 L CB 0.531 42.633 42.059 0.071 0.000 1.213 113 L HN 0.211 nan 8.230 nan 0.000 0.515 114 G N -0.309 108.521 108.800 0.050 0.000 2.340 114 G HA2 0.106 4.071 3.960 0.008 0.000 0.299 114 G HA3 0.106 4.071 3.960 0.008 0.000 0.299 114 G C -1.766 173.159 174.900 0.041 0.000 1.291 114 G CA -0.662 44.465 45.100 0.046 0.000 0.841 114 G HN -0.105 nan 8.290 nan 0.000 0.500 115 E N 0.012 120.232 120.200 0.034 0.000 2.376 115 E HA 0.481 4.836 4.350 0.008 0.000 0.266 115 E C 0.481 177.112 176.600 0.051 0.000 1.009 115 E CA 0.247 56.668 56.400 0.035 0.000 0.902 115 E CB 0.518 30.233 29.700 0.024 0.000 0.972 115 E HN 0.662 nan 8.360 nan 0.000 0.439 116 T N 1.352 115.947 114.554 0.069 0.000 2.888 116 T HA 0.448 4.803 4.350 0.008 0.000 0.288 116 T C -0.713 174.093 174.700 0.177 0.000 1.063 116 T CA -0.906 61.262 62.100 0.114 0.000 1.010 116 T CB 1.667 70.568 68.868 0.055 0.000 1.214 116 T HN 0.577 nan 8.240 nan 0.000 0.533 117 H N -0.655 118.466 119.070 0.085 0.000 3.094 117 H HA 0.397 4.958 4.556 0.008 0.000 0.346 117 H C -1.812 173.579 175.328 0.106 0.000 1.238 117 H CA -0.746 55.343 56.048 0.068 0.000 1.209 117 H CB 1.847 31.637 29.762 0.046 0.000 1.911 117 H HN 0.672 nan 8.280 nan 0.000 0.540 118 I N 3.756 124.076 120.570 -0.418 0.000 2.330 118 I HA 0.210 4.385 4.170 0.008 0.000 0.286 118 I C 1.263 177.226 176.117 -0.257 0.000 1.025 118 I CA -0.211 60.965 61.300 -0.207 0.000 1.197 118 I CB 1.510 39.424 38.000 -0.142 0.000 1.358 118 I HN 0.667 nan 8.210 nan 0.000 0.467 119 A N 5.367 128.174 122.820 -0.021 0.000 1.969 119 A HA 0.459 4.784 4.320 0.008 0.000 0.218 119 A C 1.032 178.595 177.584 -0.036 0.000 1.169 119 A CA 1.300 53.348 52.037 0.019 0.000 0.635 119 A CB 0.024 18.961 19.000 -0.106 0.000 0.810 119 A HN 0.834 nan 8.150 nan 0.000 0.445 120 A N -2.476 120.299 122.820 -0.074 0.000 2.569 120 A HA 0.587 4.911 4.320 0.008 0.000 0.292 120 A C -0.586 177.027 177.584 0.048 0.000 1.032 120 A CA 0.374 52.422 52.037 0.019 0.000 0.669 120 A CB 0.042 19.113 19.000 0.119 0.000 1.290 120 A HN 1.237 nan 8.150 nan 0.000 0.422 121 S N -0.426 115.327 115.700 0.090 0.000 2.543 121 S HA 0.617 5.092 4.470 0.008 0.000 0.273 121 S C 0.061 174.717 174.600 0.093 0.000 1.152 121 S CA 0.510 58.782 58.200 0.120 0.000 0.910 121 S CB 1.270 64.514 63.200 0.074 0.000 1.105 121 S HN 1.966 nan 8.310 nan 0.000 0.465 122 T N 1.375 116.018 114.554 0.149 0.000 3.176 122 T HA 0.273 4.628 4.350 0.008 0.000 0.263 122 T C 1.293 175.818 174.700 -0.292 0.000 1.021 122 T CA -0.237 61.875 62.100 0.020 0.000 0.905 122 T CB 0.098 69.031 68.868 0.108 0.000 1.057 122 T HN 0.626 nan 8.240 nan 0.000 0.558 123 K N 1.699 121.788 120.400 -0.519 0.000 2.113 123 K HA -0.074 4.250 4.320 0.008 0.000 0.208 123 K C 2.425 178.681 176.600 -0.575 0.000 1.047 123 K CA 1.412 57.029 56.287 -1.116 0.000 0.928 123 K CB -0.618 31.542 32.500 -0.567 0.000 0.716 123 K HN 0.409 nan 8.250 nan 0.000 0.446 124 A N 1.316 123.960 122.820 -0.293 0.000 1.978 124 A HA -0.191 4.133 4.320 0.008 0.000 0.220 124 A C 1.696 179.183 177.584 -0.161 0.000 1.170 124 A CA 1.697 53.627 52.037 -0.179 0.000 0.636 124 A CB -0.570 18.367 19.000 -0.106 0.000 0.810 124 A HN 0.596 nan 8.150 nan 0.000 0.448 125 N N -0.063 118.533 118.700 -0.174 0.000 2.327 125 N HA 0.051 4.796 4.740 0.008 0.000 0.231 125 N C -0.558 174.889 175.510 -0.106 0.000 1.130 125 N CA 0.630 53.614 53.050 -0.110 0.000 0.845 125 N CB -0.056 38.385 38.487 -0.077 0.000 1.073 125 N HN 0.185 nan 8.380 nan 0.000 0.496 126 S N 0.417 116.001 115.700 -0.194 0.000 3.549 126 S HA -0.223 4.252 4.470 0.008 0.000 0.366 126 S C -0.346 174.231 174.600 -0.039 0.000 1.012 126 S CA 0.617 58.736 58.200 -0.135 0.000 1.141 126 S CB -2.315 60.965 63.200 0.134 0.000 0.910 126 S HN 0.697 nan 8.310 nan 0.000 0.471 127 Y N -1.765 118.468 120.300 -0.110 0.000 3.234 127 Y HA -0.312 4.243 4.550 0.008 0.000 0.207 127 Y C 1.333 177.284 175.900 0.085 0.000 1.316 127 Y CA 0.729 58.738 58.100 -0.151 0.000 1.309 127 Y CB -1.882 36.194 38.460 -0.641 0.000 1.408 127 Y HN 0.564 nan 8.280 nan 0.000 0.544 128 Q N -0.062 119.807 119.800 0.116 0.000 2.425 128 Q HA 0.075 4.420 4.340 0.008 0.000 0.204 128 Q C 0.712 176.722 176.000 0.015 0.000 0.933 128 Q CA 0.720 56.499 55.803 -0.040 0.000 0.939 128 Q CB 0.570 29.195 28.738 -0.187 0.000 1.044 128 Q HN 0.524 nan 8.270 nan 0.000 0.513 129 S N -1.221 114.515 115.700 0.060 0.000 2.615 129 S HA 0.462 4.937 4.470 0.008 0.000 0.269 129 S C -0.908 173.708 174.600 0.027 0.000 1.161 129 S CA -1.028 57.185 58.200 0.021 0.000 0.817 129 S CB 1.144 64.330 63.200 -0.023 0.000 1.131 129 S HN -0.026 nan 8.310 nan 0.000 0.467 130 I N 2.707 123.247 120.570 -0.051 0.000 2.441 130 I HA 0.408 4.583 4.170 0.008 0.000 0.287 130 I C -1.894 174.195 176.117 -0.046 0.000 1.049 130 I CA -2.160 59.068 61.300 -0.120 0.000 1.381 130 I CB -0.006 37.780 38.000 -0.357 0.000 1.409 130 I HN 0.567 nan 8.210 nan 0.000 0.523 131 P HA 0.085 nan 4.420 nan 0.000 0.272 131 P C -0.580 176.781 177.300 0.102 0.000 1.230 131 P CA -0.288 62.904 63.100 0.154 0.000 0.788 131 P CB 0.709 32.603 31.700 0.323 0.000 0.949 132 D N 0.238 120.639 120.400 0.002 0.000 2.390 132 D HA 0.056 4.701 4.640 0.008 0.000 0.249 132 D C 0.946 177.171 176.300 -0.125 0.000 1.144 132 D CA -0.040 53.857 54.000 -0.171 0.000 0.880 132 D CB 0.011 40.732 40.800 -0.132 0.000 1.182 132 D HN 0.264 nan 8.370 nan 0.000 0.451 133 F N 1.242 120.946 119.950 -0.411 0.000 2.202 133 F HA -0.206 4.325 4.527 0.008 0.000 0.301 133 F C 2.676 178.110 175.800 -0.609 0.000 1.082 133 F CA 0.326 57.743 58.000 -0.972 0.000 1.313 133 F CB -0.237 38.368 39.000 -0.658 0.000 1.024 133 F HN 0.422 nan 8.300 nan 0.000 0.495 134 S N -0.072 115.560 115.700 -0.113 0.000 2.469 134 S HA -0.168 4.307 4.470 0.008 0.000 0.238 134 S C 1.337 175.956 174.600 0.031 0.000 0.998 134 S CA 1.037 59.214 58.200 -0.038 0.000 0.957 134 S CB -0.425 62.754 63.200 -0.036 0.000 0.764 134 S HN 0.451 nan 8.310 nan 0.000 0.514 135 E N 0.264 120.515 120.200 0.086 0.000 2.478 135 E HA 0.148 4.503 4.350 0.008 0.000 0.194 135 E C -0.519 176.305 176.600 0.373 0.000 1.045 135 E CA -0.150 56.368 56.400 0.197 0.000 0.868 135 E CB -0.069 29.758 29.700 0.211 0.000 0.885 135 E HN 0.503 nan 8.360 nan 0.000 0.505 136 F N 2.271 122.298 119.950 0.127 0.000 2.529 136 F HA 0.031 4.562 4.527 0.008 0.000 0.365 136 F C 1.162 177.019 175.800 0.096 0.000 1.102 136 F CA -0.357 57.718 58.000 0.126 0.000 1.271 136 F CB 0.295 39.371 39.000 0.127 0.000 1.120 136 F HN -0.182 nan 8.300 nan 0.000 0.579 137 Q N 5.108 125.072 119.800 0.273 0.000 2.398 137 Q HA 0.433 4.778 4.340 0.008 0.000 0.251 137 Q C -0.453 175.665 176.000 0.198 0.000 0.999 137 Q CA -0.184 55.753 55.803 0.224 0.000 0.874 137 Q CB 1.491 30.394 28.738 0.275 0.000 1.215 137 Q HN 0.555 nan 8.270 nan 0.000 0.470 138 L N 1.646 122.905 121.223 0.059 0.000 2.334 138 L HA 0.570 4.915 4.340 0.008 0.000 0.270 138 L C 0.252 177.049 176.870 -0.122 0.000 1.018 138 L CA -0.913 53.894 54.840 -0.054 0.000 0.811 138 L CB 1.221 43.111 42.059 -0.281 0.000 1.271 138 L HN 0.389 nan 8.230 nan 0.000 0.443 139 N N 0.399 119.052 118.700 -0.077 0.000 2.238 139 N HA 0.120 4.864 4.740 0.008 0.000 0.302 139 N C 0.232 175.781 175.510 0.066 0.000 1.072 139 N CA -0.543 52.464 53.050 -0.072 0.000 0.792 139 N CB 2.652 41.039 38.487 -0.167 0.000 1.425 139 N HN 0.671 nan 8.380 nan 0.000 0.478 140 E N 1.227 121.446 120.200 0.032 0.000 2.130 140 E HA -0.222 4.133 4.350 0.008 0.000 0.196 140 E C 0.543 177.181 176.600 0.062 0.000 0.998 140 E CA 1.495 57.936 56.400 0.068 0.000 0.806 140 E CB 0.130 29.843 29.700 0.023 0.000 0.738 140 E HN 0.545 nan 8.360 nan 0.000 0.459 141 N N 0.864 119.573 118.700 0.016 0.000 2.327 141 N HA -0.004 4.741 4.740 0.008 0.000 0.231 141 N C -0.900 174.587 175.510 -0.039 0.000 1.130 141 N CA -0.042 53.001 53.050 -0.012 0.000 0.845 141 N CB 0.056 38.531 38.487 -0.021 0.000 1.073 141 N HN -0.050 nan 8.380 nan 0.000 0.496 142 D N 0.960 121.348 120.400 -0.020 0.000 2.458 142 D HA 0.113 4.758 4.640 0.008 0.000 0.243 142 D C 1.006 177.209 176.300 -0.162 0.000 1.146 142 D CA 0.034 53.977 54.000 -0.095 0.000 0.877 142 D CB 1.531 42.322 40.800 -0.015 0.000 1.176 142 D HN 0.341 nan 8.370 nan 0.000 0.461 143 A N 3.210 125.894 122.820 -0.227 0.000 2.014 143 A HA 0.023 4.348 4.320 0.008 0.000 0.218 143 A C 0.170 177.722 177.584 -0.054 0.000 1.163 143 A CA 1.098 53.048 52.037 -0.145 0.000 0.652 143 A CB -0.317 18.615 19.000 -0.112 0.000 0.808 143 A HN 0.683 nan 8.150 nan 0.000 0.449 144 Y N -5.239 115.014 120.300 -0.077 0.000 2.702 144 Y HA 0.610 5.165 4.550 0.008 0.000 0.336 144 Y C -1.417 174.425 175.900 -0.096 0.000 1.203 144 Y CA -1.835 56.206 58.100 -0.097 0.000 1.072 144 Y CB 0.582 39.010 38.460 -0.053 0.000 1.327 144 Y HN -0.002 nan 8.280 nan 0.000 0.456 145 L N 3.202 124.511 121.223 0.144 0.000 2.319 145 L HA 0.484 4.828 4.340 0.008 0.000 0.281 145 L C -1.062 175.874 176.870 0.110 0.000 1.005 145 L CA -0.366 54.529 54.840 0.092 0.000 0.828 145 L CB 0.941 43.064 42.059 0.107 0.000 1.227 145 L HN 0.884 nan 8.230 nan 0.000 0.415 146 H N 6.310 125.315 119.070 -0.108 0.000 2.467 146 H HA 0.552 5.112 4.556 0.008 0.000 0.326 146 H C -0.899 174.388 175.328 -0.068 0.000 1.094 146 H CA -0.414 55.538 56.048 -0.160 0.000 1.253 146 H CB 1.403 30.877 29.762 -0.479 0.000 1.439 146 H HN 0.776 nan 8.280 nan 0.000 0.479 147 I N 1.160 121.539 120.570 -0.319 0.000 3.002 147 I HA 0.462 4.637 4.170 0.008 0.000 0.310 147 I C -0.901 175.080 176.117 -0.228 0.000 1.087 147 I CA -0.911 60.312 61.300 -0.127 0.000 1.017 147 I CB 2.542 40.415 38.000 -0.212 0.000 1.226 147 I HN 0.313 nan 8.210 nan 0.000 0.443 148 T N 1.879 116.460 114.554 0.045 0.000 2.788 148 T HA 0.209 4.564 4.350 0.008 0.000 0.296 148 T C 1.082 175.862 174.700 0.132 0.000 1.009 148 T CA -0.229 61.914 62.100 0.073 0.000 0.949 148 T CB 1.347 70.347 68.868 0.220 0.000 0.946 148 T HN 0.826 nan 8.240 nan 0.000 0.453 149 S N 3.179 118.894 115.700 0.025 0.000 2.402 149 S HA -0.051 4.424 4.470 0.008 0.000 0.229 149 S C 0.733 175.551 174.600 0.362 0.000 1.021 149 S CA 0.424 58.746 58.200 0.205 0.000 0.974 149 S CB -0.243 63.069 63.200 0.188 0.000 0.800 149 S HN 0.647 nan 8.310 nan 0.000 0.484 150 N N 1.262 120.107 118.700 0.242 0.000 2.410 150 N HA 0.291 5.036 4.740 0.008 0.000 0.287 150 N C -2.027 173.631 175.510 0.247 0.000 1.044 150 N CA -0.513 52.687 53.050 0.251 0.000 0.881 150 N CB 1.055 39.668 38.487 0.210 0.000 1.405 150 N HN 0.095 nan 8.380 nan 0.000 0.490 151 N N 2.757 121.623 118.700 0.277 0.000 2.602 151 N HA 0.080 4.825 4.740 0.008 0.000 0.238 151 N C 0.339 176.043 175.510 0.324 0.000 1.084 151 N CA 0.006 53.238 53.050 0.303 0.000 0.952 151 N CB 1.047 39.689 38.487 0.258 0.000 1.244 151 N HN 0.613 nan 8.380 nan 0.000 0.512 152 T N 0.932 115.702 114.554 0.360 0.000 2.737 152 T HA -0.091 4.264 4.350 0.008 0.000 0.269 152 T C 1.894 176.741 174.700 0.245 0.000 1.040 152 T CA 1.062 63.358 62.100 0.327 0.000 1.142 152 T CB 0.166 69.251 68.868 0.362 0.000 0.861 152 T HN 0.450 nan 8.240 nan 0.000 0.456 153 I N -1.221 119.459 120.570 0.183 0.000 2.852 153 I HA 0.044 4.219 4.170 0.008 0.000 0.264 153 I C 1.566 177.496 176.117 -0.311 0.000 1.179 153 I CA 0.900 62.120 61.300 -0.133 0.000 1.480 153 I CB -0.000 37.729 38.000 -0.452 0.000 1.111 153 I HN 0.192 nan 8.210 nan 0.000 0.441 154 Y N 0.427 120.748 120.300 0.034 0.000 2.478 154 Y HA 0.284 4.839 4.550 0.008 0.000 0.261 154 Y C 1.799 177.792 175.900 0.155 0.000 1.127 154 Y CA 0.408 58.515 58.100 0.012 0.000 1.288 154 Y CB 0.525 39.039 38.460 0.090 0.000 1.084 154 Y HN 0.186 nan 8.280 nan 0.000 0.530 155 G N 1.459 110.427 108.800 0.281 0.000 2.160 155 G HA2 -0.268 3.697 3.960 0.008 0.000 0.244 155 G HA3 -0.268 3.697 3.960 0.008 0.000 0.244 155 G C 0.125 175.213 174.900 0.313 0.000 1.022 155 G CA 0.458 45.731 45.100 0.289 0.000 0.741 155 G HN 0.428 nan 8.290 nan 0.000 0.508 156 T N -3.265 111.467 114.554 0.296 0.000 2.932 156 T HA 0.785 5.140 4.350 0.008 0.000 0.289 156 T C -0.648 174.180 174.700 0.215 0.000 1.039 156 T CA -0.073 62.164 62.100 0.229 0.000 1.024 156 T CB 2.823 71.815 68.868 0.206 0.000 1.090 156 T HN 0.844 nan 8.240 nan 0.000 0.496 157 Q N 0.671 120.571 119.800 0.167 0.000 2.320 157 Q HA 0.338 4.682 4.340 0.008 0.000 0.272 157 Q C -1.827 174.270 176.000 0.161 0.000 1.023 157 Q CA -0.831 55.099 55.803 0.213 0.000 0.855 157 Q CB 1.807 30.664 28.738 0.198 0.000 1.367 157 Q HN 0.765 nan 8.270 nan 0.000 0.406 158 Y N 2.718 123.069 120.300 0.086 0.000 2.632 158 Y HA -0.078 4.476 4.550 0.008 0.000 0.329 158 Y C 1.373 177.176 175.900 -0.162 0.000 1.174 158 Y CA 0.551 58.641 58.100 -0.018 0.000 1.469 158 Y CB 0.740 39.147 38.460 -0.088 0.000 1.242 158 Y HN 0.621 nan 8.280 nan 0.000 0.540 159 Q N 2.267 122.042 119.800 -0.042 0.000 2.187 159 Q HA -0.038 4.307 4.340 0.008 0.000 0.199 159 Q C -0.138 175.781 176.000 -0.136 0.000 0.957 159 Q CA 0.979 56.736 55.803 -0.075 0.000 0.857 159 Q CB -0.143 28.548 28.738 -0.078 0.000 0.929 159 Q HN 0.843 nan 8.270 nan 0.000 0.453 160 N N -1.743 116.859 118.700 -0.163 0.000 3.039 160 N HA 0.465 5.210 4.740 0.008 0.000 0.257 160 N C -1.338 174.054 175.510 -0.197 0.000 1.497 160 N CA -0.677 52.251 53.050 -0.202 0.000 0.861 160 N CB 0.308 38.822 38.487 0.045 0.000 1.479 160 N HN -0.156 nan 8.380 nan 0.000 0.547 161 F N -0.739 119.378 119.950 0.279 0.000 2.522 161 F HA 0.644 5.176 4.527 0.008 0.000 0.324 161 F C -2.036 173.647 175.800 -0.195 0.000 1.077 161 F CA -1.918 56.113 58.000 0.051 0.000 0.944 161 F CB 2.148 41.109 39.000 -0.065 0.000 1.175 161 F HN 0.256 nan 8.300 nan 0.000 0.468 162 P HA 0.052 nan 4.420 nan 0.000 0.275 162 P C -0.900 176.287 177.300 -0.189 0.000 1.228 162 P CA -0.244 62.538 63.100 -0.531 0.000 0.786 162 P CB 0.788 32.045 31.700 -0.739 0.000 0.927 163 E N 2.425 122.570 120.200 -0.092 0.000 2.001 163 E HA 0.255 4.610 4.350 0.008 0.000 0.279 163 E C -0.308 176.278 176.600 -0.023 0.000 1.045 163 E CA -0.284 56.084 56.400 -0.053 0.000 0.833 163 E CB 0.256 29.948 29.700 -0.013 0.000 1.077 163 E HN 0.298 nan 8.360 nan 0.000 0.397 164 I N 3.261 123.818 120.570 -0.021 0.000 2.362 164 I HA 0.214 4.389 4.170 0.008 0.000 0.289 164 I C 0.789 176.947 176.117 0.067 0.000 0.994 164 I CA -0.432 60.910 61.300 0.071 0.000 1.158 164 I CB 1.227 39.278 38.000 0.085 0.000 1.315 164 I HN 0.286 nan 8.210 nan 0.000 0.451 165 N N 3.917 122.697 118.700 0.133 0.000 2.145 165 N HA -0.031 4.714 4.740 0.008 0.000 0.219 165 N C 1.266 176.842 175.510 0.110 0.000 1.266 165 N CA 0.028 53.127 53.050 0.081 0.000 0.902 165 N CB 0.413 38.933 38.487 0.055 0.000 1.078 165 N HN 0.641 nan 8.380 nan 0.000 0.513 166 H N 0.208 119.278 119.070 0.000 0.000 2.551 166 H HA 0.548 5.109 4.556 0.008 0.000 0.266 166 H C 0.078 175.406 175.328 -0.001 0.000 0.964 166 H CA 0.125 56.172 56.048 -0.000 0.000 1.180 166 H CB 0.453 30.216 29.762 0.002 0.000 1.408 166 H HN 0.073 nan 8.280 nan 0.000 0.563 167 A N 1.116 123.616 122.820 -0.534 0.000 2.583 167 A HA 0.445 4.770 4.320 0.008 0.000 0.292 167 A C -2.986 174.469 177.584 -0.215 0.000 1.045 167 A CA -1.315 50.449 52.037 -0.454 0.000 0.672 167 A CB 1.056 19.625 19.000 -0.717 0.000 1.283 167 A HN 0.067 nan 8.150 nan 0.000 0.419 168 P HA 0.299 nan 4.420 nan 0.000 0.268 168 P C -0.555 176.747 177.300 0.003 0.000 1.204 168 P CA 0.015 63.097 63.100 -0.029 0.000 0.768 168 P CB 0.567 32.269 31.700 0.002 0.000 0.842 169 L N 5.356 126.572 121.223 -0.011 0.000 2.319 169 L HA 0.287 4.632 4.340 0.008 0.000 0.280 169 L C -0.460 176.459 176.870 0.081 0.000 1.099 169 L CA 0.065 54.904 54.840 -0.003 0.000 0.828 169 L CB -0.236 41.731 42.059 -0.153 0.000 1.150 169 L HN 0.183 nan 8.230 nan 0.000 0.442 170 I N 5.184 125.774 120.570 0.033 0.000 2.509 170 I HA 0.687 4.862 4.170 0.008 0.000 0.293 170 I C -0.144 175.834 176.117 -0.232 0.000 1.020 170 I CA -0.876 60.405 61.300 -0.032 0.000 1.088 170 I CB 1.165 39.133 38.000 -0.054 0.000 1.267 170 I HN 0.730 nan 8.210 nan 0.000 0.430 171 A N 3.884 126.507 122.820 -0.328 0.000 2.381 171 A HA 0.500 4.825 4.320 0.008 0.000 0.299 171 A C -0.855 176.270 177.584 -0.765 0.000 1.049 171 A CA -0.590 51.113 52.037 -0.558 0.000 0.715 171 A CB 1.126 19.768 19.000 -0.596 0.000 1.222 171 A HN 0.641 nan 8.150 nan 0.000 0.428 172 D N 3.228 123.129 120.400 -0.831 0.000 2.402 172 D HA 0.269 4.913 4.640 0.008 0.000 0.235 172 D C 0.358 176.360 176.300 -0.495 0.000 1.226 172 D CA 0.193 53.644 54.000 -0.916 0.000 0.918 172 D CB 0.203 40.801 40.800 -0.337 0.000 1.043 172 D HN 0.452 nan 8.370 nan 0.000 0.506 173 M N 2.309 121.611 119.600 -0.497 0.000 2.655 173 M HA 0.057 4.542 4.480 0.008 0.000 0.311 173 M C 1.574 177.738 176.300 -0.227 0.000 1.229 173 M CA -0.347 54.775 55.300 -0.296 0.000 0.972 173 M CB 0.421 32.826 32.600 -0.325 0.000 1.366 173 M HN 0.156 nan 8.290 nan 0.000 0.500 174 S N 1.222 116.771 115.700 -0.252 0.000 2.380 174 S HA -0.144 4.330 4.470 0.008 0.000 0.229 174 S C 1.751 176.220 174.600 -0.218 0.000 1.043 174 S CA 2.196 60.255 58.200 -0.235 0.000 1.038 174 S CB -0.145 62.880 63.200 -0.292 0.000 0.872 174 S HN 0.688 nan 8.310 nan 0.000 0.456 175 S N 0.610 116.227 115.700 -0.139 0.000 2.575 175 S HA 0.186 4.661 4.470 0.008 0.000 0.237 175 S C 0.250 174.876 174.600 0.044 0.000 0.975 175 S CA 0.145 58.295 58.200 -0.083 0.000 0.960 175 S CB 0.136 63.398 63.200 0.102 0.000 0.822 175 S HN 0.608 nan 8.310 nan 0.000 0.472 176 D N -0.328 120.075 120.400 0.006 0.000 2.523 176 D HA 0.164 4.809 4.640 0.008 0.000 0.269 176 D C -0.068 176.243 176.300 0.019 0.000 1.374 176 D CA -0.574 53.468 54.000 0.071 0.000 0.820 176 D CB -0.792 40.089 40.800 0.134 0.000 1.211 176 D HN 0.336 nan 8.370 nan 0.000 0.502 177 I N 1.810 122.347 120.570 -0.055 0.000 2.683 177 I HA 0.147 4.322 4.170 0.008 0.000 0.286 177 I C 0.830 176.928 176.117 -0.032 0.000 1.175 177 I CA -0.186 61.069 61.300 -0.075 0.000 1.429 177 I CB 0.322 38.248 38.000 -0.123 0.000 1.371 177 I HN 0.164 nan 8.210 nan 0.000 0.569 178 L N 5.633 126.844 121.223 -0.020 0.000 3.843 178 L HA -0.238 4.107 4.340 0.008 0.000 0.411 178 L C 1.206 178.100 176.870 0.040 0.000 1.205 178 L CA 1.629 56.472 54.840 0.004 0.000 0.945 178 L CB -2.243 39.814 42.059 -0.003 0.000 1.929 178 L HN 0.912 nan 8.230 nan 0.000 0.934 179 S N -1.304 114.432 115.700 0.059 0.000 2.556 179 S HA 0.395 4.870 4.470 0.008 0.000 0.216 179 S C 0.658 175.307 174.600 0.081 0.000 0.970 179 S CA 0.178 58.432 58.200 0.090 0.000 0.912 179 S CB 0.210 63.483 63.200 0.122 0.000 0.790 179 S HN 0.801 nan 8.310 nan 0.000 0.504 180 R N -1.168 119.373 120.500 0.069 0.000 2.728 180 R HA 0.524 4.869 4.340 0.008 0.000 0.274 180 R C -3.727 172.609 176.300 0.059 0.000 1.032 180 R CA -1.773 54.367 56.100 0.067 0.000 0.866 180 R CB -0.594 29.759 30.300 0.087 0.000 1.263 180 R HN -0.089 nan 8.270 nan 0.000 0.475 181 P HA 0.152 nan 4.420 nan 0.000 0.269 181 P C -1.169 176.181 177.300 0.083 0.000 1.215 181 P CA -0.417 62.712 63.100 0.048 0.000 0.780 181 P CB 0.454 32.179 31.700 0.042 0.000 0.898 182 L N 2.057 123.321 121.223 0.068 0.000 2.388 182 L HA 0.436 4.781 4.340 0.008 0.000 0.264 182 L C -0.557 176.362 176.870 0.081 0.000 0.998 182 L CA -0.655 54.247 54.840 0.103 0.000 0.817 182 L CB 2.080 44.151 42.059 0.021 0.000 1.338 182 L HN 0.155 nan 8.230 nan 0.000 0.414 183 K N 3.014 123.498 120.400 0.140 0.000 2.296 183 K HA 0.310 4.635 4.320 0.008 0.000 0.257 183 K C 0.641 177.296 176.600 0.092 0.000 1.088 183 K CA -0.276 56.061 56.287 0.084 0.000 0.980 183 K CB 1.152 33.701 32.500 0.081 0.000 1.430 183 K HN 0.503 nan 8.250 nan 0.000 0.441 184 V N 2.097 121.998 119.914 -0.022 0.000 2.626 184 V HA -0.231 3.894 4.120 0.008 0.000 0.252 184 V C 1.586 177.620 176.094 -0.100 0.000 1.067 184 V CA 1.373 63.608 62.300 -0.107 0.000 1.081 184 V CB -0.361 31.212 31.823 -0.417 0.000 0.686 184 V HN 0.712 nan 8.190 nan 0.000 0.468 185 N N 0.187 118.843 118.700 -0.073 0.000 2.443 185 N HA -0.157 4.587 4.740 0.008 0.000 0.184 185 N C 1.790 177.313 175.510 0.021 0.000 1.037 185 N CA 0.892 53.977 53.050 0.058 0.000 0.896 185 N CB -0.166 38.353 38.487 0.055 0.000 0.959 185 N HN 0.615 nan 8.380 nan 0.000 0.442 186 Q N -0.952 118.774 119.800 -0.123 0.000 2.437 186 Q HA 0.004 4.349 4.340 0.008 0.000 0.210 186 Q C -0.335 175.297 176.000 -0.613 0.000 0.972 186 Q CA 0.671 56.218 55.803 -0.427 0.000 0.903 186 Q CB 0.147 28.452 28.738 -0.722 0.000 0.967 186 Q HN 0.263 nan 8.270 nan 0.000 0.486 187 F N -2.063 117.860 119.950 -0.044 0.000 2.546 187 F HA 0.409 4.941 4.527 0.008 0.000 0.320 187 F C 1.171 177.016 175.800 0.075 0.000 1.076 187 F CA -0.898 57.069 58.000 -0.055 0.000 0.928 187 F CB 1.398 40.308 39.000 -0.150 0.000 1.189 187 F HN -0.215 nan 8.300 nan 0.000 0.465 188 G N 1.197 110.109 108.800 0.188 0.000 2.492 188 G HA2 0.135 4.099 3.960 0.008 0.000 0.214 188 G HA3 0.135 4.099 3.960 0.008 0.000 0.214 188 G C 0.088 175.045 174.900 0.094 0.000 1.147 188 G CA 0.316 45.476 45.100 0.100 0.000 0.809 188 G HN 0.443 nan 8.290 nan 0.000 0.533 189 M N 0.200 119.855 119.600 0.092 0.000 2.465 189 M HA 0.545 5.030 4.480 0.008 0.000 0.284 189 M C -2.242 174.025 176.300 -0.055 0.000 1.212 189 M CA -0.583 54.723 55.300 0.009 0.000 0.910 189 M CB 2.480 35.027 32.600 -0.089 0.000 1.725 189 M HN -0.087 nan 8.290 nan 0.000 0.477 190 I N 4.457 124.956 120.570 -0.118 0.000 2.545 190 I HA 0.525 4.700 4.170 0.008 0.000 0.292 190 I C -1.492 174.580 176.117 -0.075 0.000 1.040 190 I CA -0.681 60.456 61.300 -0.270 0.000 1.068 190 I CB 2.308 40.026 38.000 -0.469 0.000 1.251 190 I HN 0.688 nan 8.210 nan 0.000 0.424 191 Y N 3.954 124.144 120.300 -0.182 0.000 2.581 191 Y HA 0.954 5.509 4.550 0.008 0.000 0.345 191 Y C -0.992 174.837 175.900 -0.119 0.000 1.036 191 Y CA -1.369 56.662 58.100 -0.114 0.000 1.042 191 Y CB 1.834 40.261 38.460 -0.055 0.000 1.289 191 Y HN 0.606 nan 8.280 nan 0.000 0.471 192 A N 1.310 124.151 122.820 0.035 0.000 2.512 192 A HA 0.631 4.956 4.320 0.008 0.000 0.294 192 A C -0.299 177.255 177.584 -0.050 0.000 1.054 192 A CA -0.345 51.644 52.037 -0.080 0.000 0.756 192 A CB 0.558 19.475 19.000 -0.139 0.000 1.293 192 A HN 1.614 nan 8.150 nan 0.000 0.395 193 G N 0.574 109.317 108.800 -0.095 0.000 2.491 193 G HA2 0.528 4.493 3.960 0.008 0.000 0.238 193 G HA3 0.528 4.493 3.960 0.008 0.000 0.238 193 G C 1.073 175.899 174.900 -0.125 0.000 1.277 193 G CA 0.334 45.368 45.100 -0.109 0.000 0.851 193 G HN 1.878 nan 8.290 nan 0.000 0.573 194 A N 1.544 124.298 122.820 -0.111 0.000 2.119 194 A HA -0.043 4.282 4.320 0.008 0.000 0.217 194 A C 2.192 179.686 177.584 -0.151 0.000 1.153 194 A CA 1.462 53.424 52.037 -0.126 0.000 0.692 194 A CB -0.145 18.777 19.000 -0.130 0.000 0.799 194 A HN 0.733 nan 8.150 nan 0.000 0.458 195 Q N -0.081 119.630 119.800 -0.149 0.000 2.515 195 Q HA -0.006 4.339 4.340 0.008 0.000 0.214 195 Q C 0.783 176.662 176.000 -0.202 0.000 0.971 195 Q CA 1.108 56.829 55.803 -0.137 0.000 0.952 195 Q CB -0.129 28.553 28.738 -0.094 0.000 0.999 195 Q HN 0.678 nan 8.270 nan 0.000 0.524 196 K N -0.248 119.958 120.400 -0.323 0.000 2.325 196 K HA 0.146 4.471 4.320 0.008 0.000 0.203 196 K C 1.120 177.402 176.600 -0.529 0.000 1.128 196 K CA 0.512 56.399 56.287 -0.666 0.000 0.931 196 K CB 0.470 32.374 32.500 -0.993 0.000 1.125 196 K HN 0.015 nan 8.250 nan 0.000 0.487 197 N N -0.265 118.244 118.700 -0.318 0.000 2.181 197 N HA 0.236 4.981 4.740 0.008 0.000 0.207 197 N C 0.688 176.154 175.510 -0.073 0.000 1.182 197 N CA 0.251 53.222 53.050 -0.132 0.000 0.893 197 N CB 1.001 39.436 38.487 -0.087 0.000 1.032 197 N HN 0.001 nan 8.380 nan 0.000 0.513 198 L N -1.682 119.474 121.223 -0.111 0.000 2.878 198 L HA 0.519 4.864 4.340 0.008 0.000 0.253 198 L C 0.799 177.597 176.870 -0.120 0.000 1.135 198 L CA -0.027 54.759 54.840 -0.090 0.000 0.943 198 L CB 0.897 42.901 42.059 -0.093 0.000 1.307 198 L HN 0.060 nan 8.230 nan 0.000 0.545 199 G N -0.045 108.675 108.800 -0.133 0.000 2.333 199 G HA2 0.206 4.171 3.960 0.008 0.000 0.288 199 G HA3 0.206 4.171 3.960 0.008 0.000 0.288 199 G C -3.211 171.617 174.900 -0.120 0.000 1.286 199 G CA -0.534 44.478 45.100 -0.148 0.000 0.865 199 G HN -0.305 nan 8.290 nan 0.000 0.506 200 P HA 0.489 nan 4.420 nan 0.000 0.281 200 P C 0.127 177.394 177.300 -0.056 0.000 1.281 200 P CA -0.252 62.815 63.100 -0.054 0.000 0.811 200 P CB 1.654 33.352 31.700 -0.003 0.000 1.154 201 S N -1.546 114.134 115.700 -0.033 0.000 2.584 201 S HA 0.451 4.926 4.470 0.008 0.000 0.270 201 S C 1.193 175.778 174.600 -0.026 0.000 1.346 201 S CA 1.028 59.206 58.200 -0.037 0.000 1.018 201 S CB -1.005 62.181 63.200 -0.023 0.000 0.899 201 S HN 0.890 nan 8.310 nan 0.000 0.542 202 G N 0.880 109.659 108.800 -0.034 0.000 2.284 202 G HA2 -0.132 3.833 3.960 0.008 0.000 0.201 202 G HA3 -0.132 3.833 3.960 0.008 0.000 0.201 202 G C -0.099 174.781 174.900 -0.033 0.000 0.998 202 G CA 0.030 45.116 45.100 -0.024 0.000 0.651 202 G HN 1.315 nan 8.290 nan 0.000 0.489 203 V N 1.400 121.281 119.914 -0.055 0.000 2.735 203 V HA 0.841 4.966 4.120 0.008 0.000 0.310 203 V C -0.650 175.417 176.094 -0.046 0.000 1.061 203 V CA 0.279 62.546 62.300 -0.055 0.000 0.913 203 V CB 2.288 34.039 31.823 -0.119 0.000 1.005 203 V HN 0.360 nan 8.190 nan 0.000 0.428 204 T N 5.267 119.820 114.554 -0.002 0.000 2.792 204 T HA 0.543 4.897 4.350 0.008 0.000 0.280 204 T C -0.630 174.132 174.700 0.102 0.000 0.990 204 T CA -0.299 61.812 62.100 0.017 0.000 0.960 204 T CB 1.487 70.350 68.868 -0.008 0.000 0.939 204 T HN 0.508 nan 8.240 nan 0.000 0.439 205 V N 4.156 124.132 119.914 0.103 0.000 2.432 205 V HA 0.452 4.577 4.120 0.008 0.000 0.275 205 V C -0.173 175.976 176.094 0.092 0.000 1.043 205 V CA -0.516 61.883 62.300 0.166 0.000 0.925 205 V CB 1.455 33.364 31.823 0.143 0.000 0.985 205 V HN 0.697 nan 8.190 nan 0.000 0.466 206 V N 6.844 126.794 119.914 0.060 0.000 2.443 206 V HA 0.498 4.623 4.120 0.008 0.000 0.293 206 V C -0.326 175.750 176.094 -0.029 0.000 1.021 206 V CA -0.382 61.937 62.300 0.031 0.000 0.848 206 V CB 1.710 33.560 31.823 0.046 0.000 0.998 206 V HN 0.680 nan 8.190 nan 0.000 0.424 207 I N 5.296 125.845 120.570 -0.035 0.000 2.330 207 I HA 0.582 4.757 4.170 0.008 0.000 0.289 207 I C -0.529 175.606 176.117 0.029 0.000 1.001 207 I CA -0.648 60.639 61.300 -0.022 0.000 1.193 207 I CB 1.837 39.798 38.000 -0.065 0.000 1.345 207 I HN 0.399 nan 8.210 nan 0.000 0.461 208 V N 6.841 126.784 119.914 0.049 0.000 2.709 208 V HA 0.373 4.498 4.120 0.008 0.000 0.308 208 V C -0.328 175.714 176.094 -0.087 0.000 1.062 208 V CA -0.869 61.410 62.300 -0.035 0.000 0.901 208 V CB 2.106 33.813 31.823 -0.192 0.000 1.003 208 V HN 0.744 nan 8.190 nan 0.000 0.425 209 K N 5.624 125.870 120.400 -0.257 0.000 2.419 209 K HA 0.181 4.506 4.320 0.008 0.000 0.282 209 K C 1.170 177.569 176.600 -0.335 0.000 1.056 209 K CA 0.307 56.215 56.287 -0.632 0.000 1.035 209 K CB 0.596 32.760 32.500 -0.560 0.000 0.921 209 K HN 0.724 nan 8.250 nan 0.000 0.472 210 K N 2.525 122.753 120.400 -0.288 0.000 2.020 210 K HA -0.194 4.130 4.320 0.008 0.000 0.212 210 K C 1.205 177.732 176.600 -0.123 0.000 1.050 210 K CA 2.209 58.403 56.287 -0.154 0.000 0.929 210 K CB -0.072 32.361 32.500 -0.113 0.000 0.714 210 K HN 0.856 nan 8.250 nan 0.000 0.443 211 D N 0.807 121.126 120.400 -0.134 0.000 2.310 211 D HA -0.160 4.485 4.640 0.008 0.000 0.212 211 D C 1.886 178.137 176.300 -0.083 0.000 0.965 211 D CA 0.619 54.564 54.000 -0.092 0.000 0.879 211 D CB -0.213 40.535 40.800 -0.086 0.000 0.921 211 D HN 0.080 nan 8.370 nan 0.000 0.510 212 L N -1.067 120.091 121.223 -0.108 0.000 2.023 212 L HA 0.146 4.490 4.340 0.008 0.000 0.205 212 L C 0.650 177.484 176.870 -0.059 0.000 1.073 212 L CA 1.122 55.910 54.840 -0.086 0.000 0.745 212 L CB -0.028 41.962 42.059 -0.114 0.000 0.900 212 L HN 0.156 nan 8.230 nan 0.000 0.435 218 E N 2.429 122.625 120.200 -0.006 0.000 2.465 218 E HA 0.371 4.726 4.350 0.008 0.000 0.260 218 E C 0.736 177.331 176.600 -0.008 0.000 0.980 218 E CA 0.870 57.265 56.400 -0.009 0.000 0.927 218 E CB 0.547 30.245 29.700 -0.004 0.000 0.934 218 E HN 1.156 nan 8.360 nan 0.000 0.459 219 Q N -1.137 118.655 119.800 -0.013 0.000 2.360 219 Q HA -0.146 4.199 4.340 0.008 0.000 0.192 219 Q C -0.227 175.763 176.000 -0.016 0.000 0.615 219 Q CA 0.781 56.577 55.803 -0.012 0.000 1.355 219 Q CB -1.672 27.063 28.738 -0.004 0.000 1.324 219 Q HN 0.598 nan 8.270 nan 0.000 0.885 220 V N 1.883 121.781 119.914 -0.025 0.000 2.509 220 V HA 0.299 4.424 4.120 0.008 0.000 0.284 220 V C -1.905 174.159 176.094 -0.050 0.000 1.047 220 V CA -1.277 61.002 62.300 -0.035 0.000 0.952 220 V CB 1.178 32.976 31.823 -0.041 0.000 0.988 220 V HN -0.013 nan 8.190 nan 0.000 0.469 221 P HA 0.009 nan 4.420 nan 0.000 0.263 221 P C 1.125 178.372 177.300 -0.088 0.000 1.175 221 P CA 0.455 63.525 63.100 -0.050 0.000 0.761 221 P CB 0.344 32.023 31.700 -0.035 0.000 0.794 222 T N 2.114 116.607 114.554 -0.103 0.000 2.653 222 T HA -0.208 4.146 4.350 0.008 0.000 0.268 222 T C 1.682 176.212 174.700 -0.284 0.000 1.035 222 T CA 1.413 63.389 62.100 -0.207 0.000 1.154 222 T CB -0.406 68.346 68.868 -0.194 0.000 0.862 222 T HN 0.389 nan 8.240 nan 0.000 0.441 223 M N 0.354 119.867 119.600 -0.145 0.000 2.460 223 M HA 0.152 4.637 4.480 0.008 0.000 0.263 223 M C 1.612 177.934 176.300 0.036 0.000 1.071 223 M CA 1.026 56.295 55.300 -0.051 0.000 1.096 223 M CB -0.834 31.811 32.600 0.075 0.000 1.408 223 M HN 0.279 nan 8.290 nan 0.000 0.463 224 L N -0.962 120.219 121.223 -0.071 0.000 2.640 224 L HA 0.115 4.459 4.340 0.008 0.000 0.230 224 L C 0.348 177.091 176.870 -0.212 0.000 1.123 224 L CA -0.109 54.658 54.840 -0.121 0.000 0.900 224 L CB 0.084 42.082 42.059 -0.102 0.000 1.146 224 L HN 0.191 nan 8.230 nan 0.000 0.484 225 Q N -0.862 118.824 119.800 -0.191 0.000 2.279 225 Q HA 0.125 4.469 4.340 0.008 0.000 0.256 225 Q C 0.121 176.042 176.000 -0.132 0.000 0.937 225 Q CA -0.292 55.403 55.803 -0.180 0.000 0.933 225 Q CB 1.042 29.691 28.738 -0.149 0.000 1.189 225 Q HN 0.176 nan 8.270 nan 0.000 0.417 226 Y N 1.217 121.536 120.300 0.032 0.000 2.256 226 Y HA -0.295 4.259 4.550 0.008 0.000 0.288 226 Y C 2.240 178.154 175.900 0.023 0.000 1.155 226 Y CA 1.116 59.256 58.100 0.068 0.000 1.203 226 Y CB -0.012 38.459 38.460 0.018 0.000 0.980 226 Y HN 0.813 nan 8.280 nan 0.000 0.530 227 A N -0.360 122.521 122.820 0.102 0.000 1.978 227 A HA -0.215 4.110 4.320 0.008 0.000 0.220 227 A C 2.242 179.786 177.584 -0.067 0.000 1.170 227 A CA 2.192 54.240 52.037 0.018 0.000 0.636 227 A CB -1.161 17.832 19.000 -0.011 0.000 0.810 227 A HN 0.412 nan 8.150 nan 0.000 0.448 228 T N -0.665 113.768 114.554 -0.202 0.000 2.684 228 T HA -0.149 4.206 4.350 0.008 0.000 0.267 228 T C 1.784 176.291 174.700 -0.321 0.000 1.036 228 T CA 1.661 63.509 62.100 -0.419 0.000 1.148 228 T CB -0.449 67.931 68.868 -0.813 0.000 0.863 228 T HN 0.669 nan 8.240 nan 0.000 0.436 229 H N 0.086 119.137 119.070 -0.032 0.000 2.436 229 H HA 0.206 4.767 4.556 0.008 0.000 0.294 229 H C 2.368 177.731 175.328 0.059 0.000 1.048 229 H CA 0.695 56.772 56.048 0.048 0.000 1.353 229 H CB -0.220 29.582 29.762 0.066 0.000 1.414 229 H HN 0.341 nan 8.280 nan 0.000 0.536 230 I N 1.076 121.732 120.570 0.143 0.000 2.202 230 I HA -0.262 3.913 4.170 0.008 0.000 0.242 230 I C 2.663 178.815 176.117 0.057 0.000 1.091 230 I CA 1.356 62.706 61.300 0.084 0.000 1.368 230 I CB -0.106 37.929 38.000 0.059 0.000 1.058 230 I HN 0.099 nan 8.210 nan 0.000 0.410 231 K N 0.917 121.337 120.400 0.034 0.000 2.097 231 K HA -0.112 4.213 4.320 0.008 0.000 0.206 231 K C 1.633 178.265 176.600 0.054 0.000 1.049 231 K CA 1.832 58.135 56.287 0.026 0.000 0.933 231 K CB 0.007 32.507 32.500 -0.001 0.000 0.717 231 K HN 0.152 nan 8.250 nan 0.000 0.442 232 S N 0.712 116.461 115.700 0.083 0.000 2.577 232 S HA 0.026 4.501 4.470 0.008 0.000 0.219 232 S C -0.399 174.288 174.600 0.145 0.000 0.962 232 S CA 0.292 58.569 58.200 0.128 0.000 0.921 232 S CB 0.071 63.395 63.200 0.207 0.000 0.789 232 S HN 0.517 nan 8.310 nan 0.000 0.497 233 D N 1.744 122.225 120.400 0.134 0.000 2.723 233 D HA -0.188 4.456 4.640 0.008 0.000 0.236 233 D C -0.047 176.413 176.300 0.265 0.000 1.138 233 D CA 0.796 54.888 54.000 0.154 0.000 0.676 233 D CB -2.057 38.825 40.800 0.137 0.000 1.069 233 D HN 0.289 nan 8.370 nan 0.000 0.430 234 S N -2.051 113.815 115.700 0.276 0.000 3.587 234 S HA -0.254 4.221 4.470 0.008 0.000 0.337 234 S C 0.903 175.715 174.600 0.353 0.000 1.119 234 S CA 0.911 59.327 58.200 0.360 0.000 0.976 234 S CB -1.442 61.961 63.200 0.338 0.000 0.922 234 S HN 0.602 nan 8.310 nan 0.000 0.503 235 L N -0.712 120.666 121.223 0.259 0.000 3.267 235 L HA 0.314 4.659 4.340 0.008 0.000 0.289 235 L C 1.369 178.361 176.870 0.203 0.000 1.260 235 L CA -0.265 54.685 54.840 0.184 0.000 1.034 235 L CB -0.022 42.082 42.059 0.075 0.000 1.413 235 L HN 0.395 nan 8.230 nan 0.000 0.594 236 Y N 2.001 122.381 120.300 0.133 0.000 2.145 236 Y HA -0.140 4.415 4.550 0.008 0.000 0.286 236 Y C 1.461 177.409 175.900 0.080 0.000 1.145 236 Y CA 1.454 59.595 58.100 0.069 0.000 1.148 236 Y CB 0.280 38.729 38.460 -0.018 0.000 0.981 236 Y HN 0.481 nan 8.280 nan 0.000 0.507 237 N N -1.287 117.420 118.700 0.011 0.000 3.002 237 N HA 0.143 4.888 4.740 0.008 0.000 0.331 237 N C -1.001 174.433 175.510 -0.127 0.000 1.384 237 N CA -0.251 52.731 53.050 -0.114 0.000 0.780 237 N CB 0.359 38.815 38.487 -0.052 0.000 1.492 237 N HN -0.065 nan 8.380 nan 0.000 0.608 238 T N 2.404 116.769 114.554 -0.316 0.000 2.769 238 T HA 0.269 4.623 4.350 0.008 0.000 0.293 238 T C -2.090 172.453 174.700 -0.260 0.000 0.931 238 T CA -0.459 61.269 62.100 -0.620 0.000 1.139 238 T CB 0.446 68.961 68.868 -0.589 0.000 0.881 238 T HN 0.463 nan 8.240 nan 0.000 0.532 239 P HA 0.297 nan 4.420 nan 0.000 0.276 239 P C -2.747 174.518 177.300 -0.058 0.000 1.261 239 P CA -2.153 60.950 63.100 0.005 0.000 0.800 239 P CB -0.179 31.641 31.700 0.199 0.000 1.066 240 P HA 0.040 nan 4.420 nan 0.000 0.260 240 P C 1.047 178.353 177.300 0.010 0.000 1.651 240 P CA 0.098 63.194 63.100 -0.007 0.000 1.139 240 P CB -0.633 31.070 31.700 0.005 0.000 1.756 241 T N -0.702 113.813 114.554 -0.064 0.000 2.821 241 T HA -0.198 4.157 4.350 0.008 0.000 0.267 241 T C 1.440 176.206 174.700 0.109 0.000 1.046 241 T CA 0.758 62.811 62.100 -0.078 0.000 1.139 241 T CB -1.036 67.585 68.868 -0.412 0.000 0.871 241 T HN 0.111 nan 8.240 nan 0.000 0.454 242 F N 2.250 122.183 119.950 -0.028 0.000 2.186 242 F HA 0.071 4.603 4.527 0.007 0.000 0.299 242 F C 2.512 178.356 175.800 0.073 0.000 1.090 242 F CA 0.945 58.960 58.000 0.025 0.000 1.307 242 F CB -0.413 38.573 39.000 -0.024 0.000 1.019 242 F HN 0.116 nan 8.300 nan 0.000 0.489 243 S N 0.611 116.328 115.700 0.030 0.000 2.383 243 S HA -0.126 4.348 4.470 0.008 0.000 0.227 243 S C 2.102 176.575 174.600 -0.211 0.000 1.026 243 S CA 1.475 59.616 58.200 -0.097 0.000 0.981 243 S CB -0.408 62.767 63.200 -0.042 0.000 0.818 243 S HN 0.386 nan 8.310 nan 0.000 0.472 244 I N 0.161 120.636 120.570 -0.159 0.000 2.353 244 I HA -0.147 4.028 4.170 0.008 0.000 0.248 244 I C 2.228 178.217 176.117 -0.214 0.000 1.119 244 I CA 1.044 62.180 61.300 -0.274 0.000 1.417 244 I CB -0.342 37.570 38.000 -0.147 0.000 1.078 244 I HN 0.284 nan 8.210 nan 0.000 0.421 245 Y N 1.331 121.489 120.300 -0.236 0.000 2.128 245 Y HA -0.303 4.251 4.550 0.008 0.000 0.284 245 Y C 2.527 178.208 175.900 -0.364 0.000 1.154 245 Y CA 1.792 59.716 58.100 -0.293 0.000 1.149 245 Y CB -0.105 38.135 38.460 -0.367 0.000 0.976 245 Y HN 0.009 nan 8.280 nan 0.000 0.505 246 M N -0.561 118.672 119.600 -0.611 0.000 2.254 246 M HA -0.102 4.383 4.480 0.008 0.000 0.265 246 M C 2.233 178.280 176.300 -0.422 0.000 1.066 246 M CA 1.094 56.028 55.300 -0.610 0.000 1.123 246 M CB -1.272 31.037 32.600 -0.484 0.000 1.388 246 M HN 0.523 nan 8.290 nan 0.000 0.425 247 L N 0.654 121.663 121.223 -0.357 0.000 2.012 247 L HA -0.184 4.160 4.340 0.008 0.000 0.210 247 L C 2.632 179.351 176.870 -0.252 0.000 1.073 247 L CA 1.933 56.599 54.840 -0.290 0.000 0.748 247 L CB -0.750 41.094 42.059 -0.358 0.000 0.891 247 L HN 0.183 nan 8.230 nan 0.000 0.431 248 R N 0.013 120.341 120.500 -0.286 0.000 2.096 248 R HA -0.211 4.134 4.340 0.008 0.000 0.240 248 R C 2.063 178.242 176.300 -0.202 0.000 1.139 248 R CA 2.076 58.050 56.100 -0.210 0.000 0.952 248 R CB -0.845 29.332 30.300 -0.205 0.000 0.854 248 R HN 0.501 nan 8.270 nan 0.000 0.436 249 N N 0.101 118.595 118.700 -0.343 0.000 2.104 249 N HA -0.134 4.610 4.740 0.008 0.000 0.190 249 N C 1.825 177.267 175.510 -0.113 0.000 1.024 249 N CA 1.418 54.310 53.050 -0.264 0.000 0.853 249 N CB -0.424 37.822 38.487 -0.402 0.000 1.008 249 N HN 0.037 nan 8.380 nan 0.000 0.424 250 V N 1.149 120.985 119.914 -0.130 0.000 2.358 250 V HA -0.145 3.980 4.120 0.008 0.000 0.246 250 V C 2.245 178.404 176.094 0.108 0.000 1.047 250 V CA 1.126 63.410 62.300 -0.025 0.000 1.035 250 V CB -0.525 31.246 31.823 -0.088 0.000 0.658 250 V HN 0.254 nan 8.190 nan 0.000 0.452 251 L N -0.391 120.844 121.223 0.020 0.000 2.083 251 L HA -0.185 4.160 4.340 0.008 0.000 0.209 251 L C 2.392 179.294 176.870 0.053 0.000 1.083 251 L CA 1.514 56.377 54.840 0.038 0.000 0.752 251 L CB -0.747 41.308 42.059 -0.006 0.000 0.899 251 L HN 0.317 nan 8.230 nan 0.000 0.433 252 D N -0.705 119.720 120.400 0.041 0.000 2.149 252 D HA -0.242 4.403 4.640 0.008 0.000 0.198 252 D C 1.765 178.120 176.300 0.091 0.000 0.990 252 D CA 1.139 55.166 54.000 0.044 0.000 0.839 252 D CB -0.124 40.693 40.800 0.029 0.000 0.948 252 D HN 0.434 nan 8.370 nan 0.000 0.460 253 W N 1.463 122.732 121.300 -0.052 0.000 2.381 253 W HA -0.090 4.574 4.660 0.007 0.000 0.301 253 W C 2.107 178.609 176.519 -0.028 0.000 1.205 253 W CA 1.045 58.368 57.345 -0.038 0.000 1.285 253 W CB -0.433 29.002 29.460 -0.043 0.000 1.133 253 W HN -0.130 nan 8.180 nan 0.000 0.521 254 I N 0.849 121.446 120.570 0.046 0.000 2.226 254 I HA -0.322 3.853 4.170 0.008 0.000 0.245 254 I C 2.544 178.545 176.117 -0.193 0.000 1.100 254 I CA 1.865 63.058 61.300 -0.179 0.000 1.374 254 I CB -0.727 37.292 38.000 0.032 0.000 1.057 254 I HN -0.019 nan 8.210 nan 0.000 0.413 255 K N 1.011 121.355 120.400 -0.094 0.000 2.026 255 K HA -0.228 4.097 4.320 0.008 0.000 0.208 255 K C 1.648 178.178 176.600 -0.118 0.000 1.048 255 K CA 1.937 58.174 56.287 -0.083 0.000 0.929 255 K CB -0.034 32.443 32.500 -0.040 0.000 0.713 255 K HN 0.167 nan 8.250 nan 0.000 0.439 256 D N 0.782 121.100 120.400 -0.136 0.000 2.178 256 D HA -0.139 4.506 4.640 0.008 0.000 0.201 256 D C 1.677 177.850 176.300 -0.211 0.000 0.980 256 D CA 1.113 55.027 54.000 -0.143 0.000 0.842 256 D CB -0.039 40.691 40.800 -0.116 0.000 0.948 256 D HN 0.364 nan 8.370 nan 0.000 0.472 257 L N -3.832 117.184 121.223 -0.344 0.000 2.558 257 L HA 0.463 4.808 4.340 0.008 0.000 0.225 257 L C 1.414 178.153 176.870 -0.218 0.000 1.128 257 L CA 0.788 55.423 54.840 -0.342 0.000 0.868 257 L CB 0.006 41.729 42.059 -0.561 0.000 1.006 257 L HN 0.029 nan 8.230 nan 0.000 0.454 258 G N -2.330 106.366 108.800 -0.173 0.000 2.198 258 G HA2 0.300 4.265 3.960 0.008 0.000 0.156 258 G HA3 0.300 4.265 3.960 0.008 0.000 0.156 258 G C 0.671 175.514 174.900 -0.095 0.000 1.012 258 G CA -0.372 44.661 45.100 -0.112 0.000 0.692 258 G HN 1.214 nan 8.290 nan 0.000 0.492 259 G N -0.574 108.158 108.800 -0.112 0.000 2.615 259 G HA2 0.296 4.261 3.960 0.008 0.000 0.218 259 G HA3 0.296 4.261 3.960 0.008 0.000 0.218 259 G C 1.182 176.046 174.900 -0.059 0.000 1.339 259 G CA 1.312 46.367 45.100 -0.075 0.000 0.884 259 G HN 1.816 nan 8.290 nan 0.000 0.559 260 A N -0.976 121.825 122.820 -0.032 0.000 1.969 260 A HA 0.185 4.510 4.320 0.008 0.000 0.218 260 A C 2.074 179.654 177.584 -0.006 0.000 1.169 260 A CA 2.347 54.377 52.037 -0.012 0.000 0.635 260 A CB -0.412 18.588 19.000 -0.001 0.000 0.810 260 A HN 0.800 nan 8.150 nan 0.000 0.445 261 E N -0.159 120.034 120.200 -0.012 0.000 2.107 261 E HA 0.026 4.381 4.350 0.008 0.000 0.191 261 E C 2.235 178.827 176.600 -0.014 0.000 0.982 261 E CA 0.938 57.335 56.400 -0.005 0.000 0.809 261 E CB -0.246 29.451 29.700 -0.006 0.000 0.756 261 E HN 0.597 nan 8.360 nan 0.000 0.459 262 A N 0.766 123.565 122.820 -0.036 0.000 1.898 262 A HA -0.144 4.181 4.320 0.008 0.000 0.216 262 A C 2.181 179.734 177.584 -0.050 0.000 1.181 262 A CA 0.952 52.958 52.037 -0.052 0.000 0.620 262 A CB -0.431 18.517 19.000 -0.087 0.000 0.819 262 A HN 0.240 nan 8.150 nan 0.000 0.442 263 I N -0.353 120.185 120.570 -0.055 0.000 2.493 263 I HA -0.139 4.036 4.170 0.008 0.000 0.254 263 I C 2.580 178.711 176.117 0.024 0.000 1.160 263 I CA 1.143 62.427 61.300 -0.026 0.000 1.445 263 I CB -0.119 37.874 38.000 -0.012 0.000 1.086 263 I HN 0.298 nan 8.210 nan 0.000 0.433 264 A N 0.076 122.912 122.820 0.026 0.000 1.902 264 A HA -0.236 4.089 4.320 0.008 0.000 0.217 264 A C 2.330 179.938 177.584 0.041 0.000 1.181 264 A CA 1.701 53.765 52.037 0.044 0.000 0.623 264 A CB -0.524 18.501 19.000 0.042 0.000 0.818 264 A HN 0.386 nan 8.150 nan 0.000 0.443 265 K N -0.776 119.638 120.400 0.024 0.000 2.063 265 K HA -0.228 4.096 4.320 0.008 0.000 0.208 265 K C 2.394 179.014 176.600 0.033 0.000 1.048 265 K CA 1.739 58.040 56.287 0.023 0.000 0.928 265 K CB -0.157 32.348 32.500 0.009 0.000 0.713 265 K HN 0.713 nan 8.250 nan 0.000 0.442 266 Q N 0.862 120.681 119.800 0.031 0.000 2.079 266 Q HA -0.153 4.192 4.340 0.008 0.000 0.200 266 Q C 1.635 177.676 176.000 0.069 0.000 0.974 266 Q CA 1.433 57.265 55.803 0.047 0.000 0.840 266 Q CB 0.109 28.875 28.738 0.047 0.000 0.898 266 Q HN 0.219 nan 8.270 nan 0.000 0.430 267 N N 0.645 119.392 118.700 0.079 0.000 2.142 267 N HA -0.144 4.601 4.740 0.008 0.000 0.186 267 N C 1.363 176.930 175.510 0.095 0.000 1.023 267 N CA 1.451 54.560 53.050 0.097 0.000 0.852 267 N CB -0.103 38.450 38.487 0.110 0.000 0.998 267 N HN 0.398 nan 8.380 nan 0.000 0.424 268 E N 0.302 120.551 120.200 0.082 0.000 2.150 268 E HA -0.180 4.175 4.350 0.008 0.000 0.193 268 E C 1.589 178.238 176.600 0.082 0.000 0.985 268 E CA 0.751 57.202 56.400 0.085 0.000 0.814 268 E CB 0.056 29.795 29.700 0.065 0.000 0.752 268 E HN 0.308 nan 8.360 nan 0.000 0.466 269 E N 1.598 121.838 120.200 0.067 0.000 2.072 269 E HA -0.167 4.188 4.350 0.008 0.000 0.191 269 E C 1.583 178.221 176.600 0.064 0.000 0.985 269 E CA 1.385 57.821 56.400 0.059 0.000 0.801 269 E CB 0.087 29.816 29.700 0.048 0.000 0.750 269 E HN 0.041 nan 8.360 nan 0.000 0.452 270 K N -0.017 120.426 120.400 0.071 0.000 2.026 270 K HA -0.061 4.264 4.320 0.008 0.000 0.208 270 K C 2.156 178.789 176.600 0.056 0.000 1.048 270 K CA 1.484 57.813 56.287 0.071 0.000 0.929 270 K CB -0.310 32.240 32.500 0.084 0.000 0.713 270 K HN 0.214 nan 8.250 nan 0.000 0.439 271 A N 1.516 124.385 122.820 0.083 0.000 1.898 271 A HA -0.212 4.112 4.320 0.008 0.000 0.216 271 A C 2.037 179.705 177.584 0.140 0.000 1.181 271 A CA 1.728 53.819 52.037 0.091 0.000 0.620 271 A CB -0.419 18.719 19.000 0.231 0.000 0.819 271 A HN 0.267 nan 8.150 nan 0.000 0.442 272 K N -0.077 120.411 120.400 0.148 0.000 2.074 272 K HA -0.161 4.164 4.320 0.008 0.000 0.209 272 K C 1.754 178.395 176.600 0.068 0.000 1.048 272 K CA 1.869 58.232 56.287 0.128 0.000 0.926 272 K CB -0.389 32.161 32.500 0.082 0.000 0.713 272 K HN 0.497 nan 8.250 nan 0.000 0.444 273 I N 0.886 121.474 120.570 0.030 0.000 2.163 273 I HA -0.304 3.871 4.170 0.008 0.000 0.243 273 I C 2.221 178.297 176.117 -0.069 0.000 1.085 273 I CA 1.350 62.644 61.300 -0.009 0.000 1.347 273 I CB -0.194 37.806 38.000 0.000 0.000 1.044 273 I HN 0.219 nan 8.210 nan 0.000 0.408 274 I N -0.919 119.572 120.570 -0.130 0.000 2.333 274 I HA -0.246 3.929 4.170 0.008 0.000 0.246 274 I C 2.328 178.273 176.117 -0.287 0.000 1.106 274 I CA 1.388 62.517 61.300 -0.284 0.000 1.411 274 I CB -0.440 37.330 38.000 -0.384 0.000 1.082 274 I HN 0.144 nan 8.210 nan 0.000 0.420 275 Y N 1.136 121.381 120.300 -0.092 0.000 2.242 275 Y HA -0.225 4.330 4.550 0.009 0.000 0.291 275 Y C 2.342 178.199 175.900 -0.070 0.000 1.137 275 Y CA 0.916 58.970 58.100 -0.077 0.000 1.181 275 Y CB -0.221 38.222 38.460 -0.029 0.000 0.989 275 Y HN 0.154 nan 8.280 nan 0.000 0.527 276 D N -0.692 119.763 120.400 0.093 0.000 2.144 276 D HA -0.144 4.501 4.640 0.008 0.000 0.199 276 D C 2.077 178.377 176.300 0.001 0.000 0.984 276 D CA 1.725 55.751 54.000 0.043 0.000 0.834 276 D CB -0.458 40.359 40.800 0.028 0.000 0.955 276 D HN 0.256 nan 8.370 nan 0.000 0.465 277 T N 0.727 115.246 114.554 -0.059 0.000 2.746 277 T HA -0.065 4.290 4.350 0.008 0.000 0.267 277 T C 2.213 176.868 174.700 -0.074 0.000 1.039 277 T CA 0.551 62.593 62.100 -0.097 0.000 1.142 277 T CB -0.135 68.611 68.868 -0.203 0.000 0.866 277 T HN 0.155 nan 8.240 nan 0.000 0.444 278 I N 1.240 121.733 120.570 -0.128 0.000 2.179 278 I HA -0.160 4.015 4.170 0.008 0.000 0.242 278 I C 2.229 178.381 176.117 0.059 0.000 1.088 278 I CA 1.202 62.473 61.300 -0.049 0.000 1.357 278 I CB -0.290 37.652 38.000 -0.097 0.000 1.051 278 I HN 0.116 nan 8.210 nan 0.000 0.409 279 D N 0.591 121.023 120.400 0.054 0.000 2.219 279 D HA -0.145 4.500 4.640 0.008 0.000 0.205 279 D C 1.751 178.079 176.300 0.047 0.000 0.970 279 D CA 1.067 55.100 54.000 0.055 0.000 0.851 279 D CB -0.147 40.681 40.800 0.046 0.000 0.943 279 D HN 0.434 nan 8.370 nan 0.000 0.488 280 E N 0.005 120.230 120.200 0.043 0.000 2.479 280 E HA -0.001 4.354 4.350 0.008 0.000 0.193 280 E C 1.323 177.953 176.600 0.050 0.000 1.049 280 E CA -0.032 56.389 56.400 0.036 0.000 0.870 280 E CB 0.249 29.962 29.700 0.022 0.000 0.944 280 E HN 0.122 nan 8.360 nan 0.000 0.492 281 S N -0.018 115.736 115.700 0.090 0.000 2.593 281 S HA -0.005 4.470 4.470 0.008 0.000 0.217 281 S C 0.299 174.956 174.600 0.095 0.000 0.966 281 S CA -0.135 58.140 58.200 0.124 0.000 0.914 281 S CB -0.434 62.940 63.200 0.291 0.000 0.776 281 S HN 0.293 nan 8.310 nan 0.000 0.523 282 N N 1.012 119.753 118.700 0.067 0.000 2.740 282 N HA -0.166 4.579 4.740 0.008 0.000 0.248 282 N C 0.674 176.222 175.510 0.064 0.000 1.062 282 N CA 0.229 53.310 53.050 0.052 0.000 0.704 282 N CB -1.568 36.940 38.487 0.035 0.000 0.968 282 N HN 0.851 nan 8.380 nan 0.000 0.547 283 G N -1.159 107.683 108.800 0.069 0.000 2.179 283 G HA2 -0.404 3.560 3.960 0.008 0.000 0.260 283 G HA3 -0.404 3.560 3.960 0.008 0.000 0.260 283 G C 0.562 175.480 174.900 0.029 0.000 0.977 283 G CA 0.465 45.594 45.100 0.048 0.000 0.641 283 G HN 0.481 nan 8.290 nan 0.000 0.533 284 F N 0.608 120.485 119.950 -0.121 0.000 2.146 284 F HA 0.325 4.858 4.527 0.009 0.000 0.298 284 F C 1.149 176.697 175.800 -0.420 0.000 1.096 284 F CA 0.996 58.825 58.000 -0.284 0.000 1.275 284 F CB 0.090 38.850 39.000 -0.401 0.000 1.008 284 F HN 0.234 nan 8.300 nan 0.000 0.480 285 Y N -0.271 120.088 120.300 0.098 0.000 2.352 285 Y HA 0.539 5.094 4.550 0.008 0.000 0.339 285 Y C -0.564 175.345 175.900 0.015 0.000 0.992 285 Y CA -1.256 56.842 58.100 -0.003 0.000 1.100 285 Y CB 1.534 39.928 38.460 -0.109 0.000 1.192 285 Y HN -0.462 nan 8.280 nan 0.000 0.458 286 V N 2.870 122.906 119.914 0.205 0.000 2.483 286 V HA 0.546 4.671 4.120 0.008 0.000 0.297 286 V C 0.311 176.536 176.094 0.218 0.000 1.027 286 V CA -0.968 61.423 62.300 0.153 0.000 0.855 286 V CB 1.583 33.458 31.823 0.087 0.000 0.995 286 V HN 0.978 nan 8.190 nan 0.000 0.424 287 G N 1.463 110.385 108.800 0.203 0.000 2.467 287 G HA2 0.199 4.164 3.960 0.008 0.000 0.257 287 G HA3 0.199 4.164 3.960 0.008 0.000 0.257 287 G C 0.695 175.732 174.900 0.229 0.000 1.227 287 G CA -0.068 45.191 45.100 0.264 0.000 0.835 287 G HN 0.899 nan 8.290 nan 0.000 0.556 288 H N 1.748 120.930 119.070 0.187 0.000 2.403 288 H HA 0.142 4.703 4.556 0.008 0.000 0.298 288 H C 1.448 176.868 175.328 0.154 0.000 1.059 288 H CA 0.955 57.098 56.048 0.159 0.000 1.363 288 H CB 0.147 30.010 29.762 0.169 0.000 1.410 288 H HN 0.506 nan 8.280 nan 0.000 0.528 289 A N 1.578 124.463 122.820 0.108 0.000 2.388 289 A HA 0.146 4.470 4.320 0.008 0.000 0.257 289 A C 0.061 177.621 177.584 -0.039 0.000 1.095 289 A CA -0.359 51.697 52.037 0.032 0.000 0.791 289 A CB 0.242 19.341 19.000 0.164 0.000 1.029 289 A HN 0.581 nan 8.150 nan 0.000 0.489 290 E N 0.983 121.140 120.200 -0.071 0.000 2.415 290 E HA 0.007 4.361 4.350 0.008 0.000 0.262 290 E C 0.664 177.218 176.600 -0.076 0.000 1.038 290 E CA -0.104 56.255 56.400 -0.068 0.000 0.921 290 E CB 0.647 30.305 29.700 -0.069 0.000 0.950 290 E HN 0.617 nan 8.360 nan 0.000 0.438 291 K N 1.796 122.141 120.400 -0.092 0.000 2.074 291 K HA -0.186 4.139 4.320 0.008 0.000 0.209 291 K C 1.910 178.426 176.600 -0.141 0.000 1.048 291 K CA 1.457 57.662 56.287 -0.137 0.000 0.926 291 K CB -0.299 32.133 32.500 -0.112 0.000 0.713 291 K HN 0.691 nan 8.250 nan 0.000 0.444 292 G N 0.206 108.943 108.800 -0.106 0.000 2.559 292 G HA2 -0.147 3.818 3.960 0.008 0.000 0.216 292 G HA3 -0.147 3.818 3.960 0.008 0.000 0.216 292 G C 1.139 175.980 174.900 -0.098 0.000 1.126 292 G CA 0.504 45.542 45.100 -0.103 0.000 0.778 292 G HN 0.174 nan 8.290 nan 0.000 0.543 293 S N -0.538 115.113 115.700 -0.082 0.000 2.629 293 S HA 0.260 4.735 4.470 0.008 0.000 0.236 293 S C 0.791 175.388 174.600 -0.006 0.000 1.010 293 S CA -0.671 57.501 58.200 -0.048 0.000 0.981 293 S CB 0.559 63.739 63.200 -0.033 0.000 0.919 293 S HN 0.305 nan 8.310 nan 0.000 0.514 294 R N 2.530 122.992 120.500 -0.064 0.000 2.502 294 R HA 0.113 4.458 4.340 0.008 0.000 0.292 294 R C 0.461 176.813 176.300 0.087 0.000 0.998 294 R CA 0.141 56.209 56.100 -0.052 0.000 1.056 294 R CB 0.306 30.319 30.300 -0.478 0.000 0.939 294 R HN 0.158 nan 8.270 nan 0.000 0.411 295 S N 2.698 118.538 115.700 0.232 0.000 2.572 295 S HA 0.064 4.539 4.470 0.008 0.000 0.279 295 S C 1.283 176.068 174.600 0.308 0.000 1.341 295 S CA -0.560 57.789 58.200 0.248 0.000 1.043 295 S CB 0.548 63.902 63.200 0.256 0.000 0.887 295 S HN 0.573 nan 8.310 nan 0.000 0.516 296 L N 3.918 125.284 121.223 0.238 0.000 2.558 296 L HA 0.098 4.443 4.340 0.008 0.000 0.225 296 L C 1.725 178.705 176.870 0.183 0.000 1.128 296 L CA 0.161 55.136 54.840 0.225 0.000 0.868 296 L CB -0.222 41.940 42.059 0.173 0.000 1.006 296 L HN 0.662 nan 8.230 nan 0.000 0.454 297 M N -1.031 118.682 119.600 0.188 0.000 2.730 297 M HA 0.160 4.644 4.480 0.008 0.000 0.258 297 M C -0.163 176.169 176.300 0.054 0.000 1.279 297 M CA 0.710 56.111 55.300 0.169 0.000 1.183 297 M CB -0.086 32.690 32.600 0.293 0.000 1.291 297 M HN 0.105 nan 8.290 nan 0.000 0.518 298 N N 0.312 119.082 118.700 0.116 0.000 2.504 298 N HA 0.369 5.114 4.740 0.008 0.000 0.280 298 N C -1.192 174.388 175.510 0.116 0.000 1.052 298 N CA -0.174 52.922 53.050 0.077 0.000 0.887 298 N CB 2.583 41.148 38.487 0.130 0.000 1.323 298 N HN -0.203 nan 8.380 nan 0.000 0.509 299 V N 1.826 121.774 119.914 0.055 0.000 2.348 299 V HA 0.392 4.517 4.120 0.008 0.000 0.270 299 V C 0.281 176.475 176.094 0.167 0.000 1.037 299 V CA -0.554 61.771 62.300 0.041 0.000 0.872 299 V CB 0.440 32.122 31.823 -0.236 0.000 1.002 299 V HN 0.744 nan 8.190 nan 0.000 0.464 300 T N 3.251 117.940 114.554 0.223 0.000 2.829 300 T HA 0.860 5.214 4.350 0.008 0.000 0.282 300 T C -0.713 174.167 174.700 0.301 0.000 0.990 300 T CA -0.520 61.679 62.100 0.165 0.000 1.028 300 T CB 1.345 70.278 68.868 0.109 0.000 0.951 300 T HN 0.655 nan 8.240 nan 0.000 0.460 301 F N 0.089 120.051 119.950 0.021 0.000 2.741 301 F HA 0.750 5.282 4.527 0.007 0.000 0.311 301 F C -1.554 174.241 175.800 -0.008 0.000 1.149 301 F CA -1.381 56.633 58.000 0.023 0.000 0.930 301 F CB 1.036 40.021 39.000 -0.024 0.000 1.312 301 F HN 0.800 nan 8.300 nan 0.000 0.450 302 N N 0.400 119.191 118.700 0.151 0.000 2.525 302 N HA 0.711 5.456 4.740 0.008 0.000 0.270 302 N C -1.996 173.551 175.510 0.060 0.000 1.321 302 N CA -0.847 52.205 53.050 0.004 0.000 0.797 302 N CB 1.964 40.437 38.487 -0.023 0.000 1.529 302 N HN 0.669 nan 8.380 nan 0.000 0.491 303 L N 0.186 121.366 121.223 -0.072 0.000 2.567 303 L HA 0.485 4.830 4.340 0.008 0.000 0.238 303 L C 1.938 178.665 176.870 -0.239 0.000 1.168 303 L CA -0.508 54.178 54.840 -0.258 0.000 0.817 303 L CB 0.331 42.201 42.059 -0.316 0.000 1.409 303 L HN 0.610 nan 8.230 nan 0.000 0.502 304 R N -0.249 120.041 120.500 -0.350 0.000 2.189 304 R HA -0.041 4.304 4.340 0.008 0.000 0.218 304 R C -0.426 175.801 176.300 -0.121 0.000 1.074 304 R CA 0.856 56.830 56.100 -0.210 0.000 0.991 304 R CB -0.325 29.841 30.300 -0.223 0.000 0.883 304 R HN 0.824 nan 8.270 nan 0.000 0.457 305 N N -2.232 116.401 118.700 -0.112 0.000 2.853 305 N HA -0.013 4.732 4.740 0.008 0.000 0.258 305 N C -0.006 175.480 175.510 -0.041 0.000 1.444 305 N CA -0.685 52.330 53.050 -0.058 0.000 0.837 305 N CB 0.654 39.118 38.487 -0.039 0.000 1.489 305 N HN -0.345 nan 8.380 nan 0.000 0.529 306 E N -0.029 120.158 120.200 -0.022 0.000 2.110 306 E HA -0.203 4.152 4.350 0.008 0.000 0.193 306 E C 1.203 177.806 176.600 0.005 0.000 0.988 306 E CA 1.631 58.023 56.400 -0.013 0.000 0.804 306 E CB -0.057 29.637 29.700 -0.009 0.000 0.745 306 E HN 0.723 nan 8.360 nan 0.000 0.458 307 E N -0.193 120.016 120.200 0.015 0.000 2.072 307 E HA -0.164 4.191 4.350 0.008 0.000 0.191 307 E C 2.129 178.776 176.600 0.078 0.000 0.985 307 E CA 1.010 57.435 56.400 0.040 0.000 0.801 307 E CB -0.148 29.574 29.700 0.037 0.000 0.750 307 E HN 0.340 nan 8.360 nan 0.000 0.452 308 L N 1.050 122.319 121.223 0.076 0.000 2.046 308 L HA -0.202 4.143 4.340 0.008 0.000 0.208 308 L C 2.483 179.430 176.870 0.128 0.000 1.077 308 L CA 0.890 55.819 54.840 0.149 0.000 0.747 308 L CB -0.556 41.525 42.059 0.038 0.000 0.896 308 L HN 0.185 nan 8.230 nan 0.000 0.432 309 N N -0.303 118.418 118.700 0.036 0.000 2.036 309 N HA -0.223 4.522 4.740 0.008 0.000 0.195 309 N C 1.915 177.464 175.510 0.066 0.000 1.037 309 N CA 1.346 54.411 53.050 0.025 0.000 0.855 309 N CB -0.197 38.277 38.487 -0.022 0.000 1.033 309 N HN 0.303 nan 8.380 nan 0.000 0.423 310 Q N 0.667 120.497 119.800 0.050 0.000 2.079 310 Q HA -0.081 4.264 4.340 0.008 0.000 0.200 310 Q C 2.033 178.069 176.000 0.060 0.000 0.974 310 Q CA 1.063 56.890 55.803 0.040 0.000 0.840 310 Q CB -0.261 28.496 28.738 0.032 0.000 0.898 310 Q HN 0.576 nan 8.270 nan 0.000 0.430 311 Q N -0.498 119.381 119.800 0.132 0.000 2.084 311 Q HA -0.156 4.189 4.340 0.008 0.000 0.202 311 Q C 1.884 177.931 176.000 0.078 0.000 0.978 311 Q CA 1.271 57.199 55.803 0.208 0.000 0.844 311 Q CB -0.246 28.750 28.738 0.430 0.000 0.898 311 Q HN 0.269 nan 8.270 nan 0.000 0.426 312 F N 1.160 120.910 119.950 -0.333 0.000 2.069 312 F HA -0.224 4.308 4.527 0.009 0.000 0.298 312 F C 1.740 177.323 175.800 -0.361 0.000 1.113 312 F CA 1.419 58.940 58.000 -0.799 0.000 1.214 312 F CB -0.210 38.385 39.000 -0.675 0.000 0.978 312 F HN -0.034 nan 8.300 nan 0.000 0.474 313 L N -0.166 120.899 121.223 -0.264 0.000 2.093 313 L HA -0.163 4.182 4.340 0.008 0.000 0.208 313 L C 2.780 179.511 176.870 -0.231 0.000 1.085 313 L CA 1.039 55.700 54.840 -0.298 0.000 0.755 313 L CB -1.140 40.863 42.059 -0.093 0.000 0.904 313 L HN 0.275 nan 8.230 nan 0.000 0.435 314 A N 0.320 123.063 122.820 -0.129 0.000 1.902 314 A HA -0.262 4.063 4.320 0.008 0.000 0.217 314 A C 2.312 179.854 177.584 -0.070 0.000 1.181 314 A CA 2.086 54.087 52.037 -0.061 0.000 0.623 314 A CB -0.387 18.613 19.000 0.001 0.000 0.818 314 A HN 0.264 nan 8.150 nan 0.000 0.443 315 K N 0.216 120.548 120.400 -0.114 0.000 2.097 315 K HA 0.060 4.385 4.320 0.008 0.000 0.205 315 K C 1.974 178.503 176.600 -0.118 0.000 1.050 315 K CA 1.593 57.845 56.287 -0.058 0.000 0.938 315 K CB -0.572 31.945 32.500 0.028 0.000 0.718 315 K HN 0.297 nan 8.250 nan 0.000 0.442 316 A N 1.248 123.849 122.820 -0.364 0.000 1.883 316 A HA -0.243 4.081 4.320 0.008 0.000 0.217 316 A C 2.163 179.800 177.584 0.087 0.000 1.186 316 A CA 2.174 54.034 52.037 -0.296 0.000 0.624 316 A CB -0.706 17.895 19.000 -0.664 0.000 0.822 316 A HN 0.474 nan 8.150 nan 0.000 0.444 317 K N 0.056 120.457 120.400 0.002 0.000 2.097 317 K HA -0.209 4.115 4.320 0.008 0.000 0.206 317 K C 2.046 178.697 176.600 0.086 0.000 1.049 317 K CA 1.705 58.033 56.287 0.069 0.000 0.933 317 K CB -0.207 32.305 32.500 0.019 0.000 0.717 317 K HN 0.673 nan 8.250 nan 0.000 0.442 318 E N -0.054 120.185 120.200 0.065 0.000 2.204 318 E HA -0.190 4.165 4.350 0.008 0.000 0.194 318 E C 1.163 177.825 176.600 0.102 0.000 0.989 318 E CA 0.827 57.269 56.400 0.069 0.000 0.824 318 E CB 0.154 29.889 29.700 0.058 0.000 0.756 318 E HN 0.325 nan 8.360 nan 0.000 0.477 319 Q N -0.361 119.543 119.800 0.174 0.000 2.322 319 Q HA 0.113 4.458 4.340 0.008 0.000 0.203 319 Q C 0.896 177.013 176.000 0.194 0.000 0.923 319 Q CA 0.745 56.689 55.803 0.235 0.000 0.949 319 Q CB 1.151 30.117 28.738 0.380 0.000 1.039 319 Q HN 0.539 nan 8.270 nan 0.000 0.496 320 G N 0.500 109.376 108.800 0.127 0.000 2.176 320 G HA2 -0.244 3.721 3.960 0.008 0.000 0.232 320 G HA3 -0.244 3.721 3.960 0.008 0.000 0.232 320 G C -0.173 174.731 174.900 0.008 0.000 0.986 320 G CA -0.472 44.620 45.100 -0.013 0.000 0.643 320 G HN 0.275 nan 8.290 nan 0.000 0.522 321 F N 0.691 120.782 119.950 0.235 0.000 2.427 321 F HA 0.573 5.105 4.527 0.010 0.000 0.352 321 F C 0.767 176.669 175.800 0.170 0.000 1.100 321 F CA -0.495 57.678 58.000 0.288 0.000 1.191 321 F CB 1.646 40.741 39.000 0.158 0.000 1.128 321 F HN -0.025 nan 8.300 nan 0.000 0.533 322 V N 2.102 122.235 119.914 0.365 0.000 2.555 322 V HA 0.660 4.784 4.120 0.008 0.000 0.302 322 V C 0.491 176.735 176.094 0.250 0.000 1.038 322 V CA -0.309 62.125 62.300 0.223 0.000 0.887 322 V CB 1.100 33.000 31.823 0.129 0.000 0.991 322 V HN 0.978 nan 8.190 nan 0.000 0.434 323 G N 3.450 112.348 108.800 0.163 0.000 2.157 323 G HA2 -0.212 3.753 3.960 0.008 0.000 0.239 323 G HA3 -0.212 3.753 3.960 0.008 0.000 0.239 323 G C 0.540 175.507 174.900 0.112 0.000 0.982 323 G CA 0.339 45.525 45.100 0.143 0.000 0.650 323 G HN 0.625 nan 8.290 nan 0.000 0.527 324 L N -0.003 121.262 121.223 0.071 0.000 2.478 324 L HA 0.130 4.475 4.340 0.008 0.000 0.223 324 L C 1.295 178.126 176.870 -0.064 0.000 1.140 324 L CA 0.083 54.909 54.840 -0.024 0.000 0.842 324 L CB -0.329 41.672 42.059 -0.096 0.000 0.953 324 L HN 0.199 nan 8.230 nan 0.000 0.452 325 N N 0.814 119.490 118.700 -0.040 0.000 2.412 325 N HA 0.101 4.846 4.740 0.008 0.000 0.258 325 N C 0.596 176.066 175.510 -0.067 0.000 1.236 325 N CA 0.436 53.449 53.050 -0.062 0.000 0.882 325 N CB 0.592 39.054 38.487 -0.043 0.000 1.066 325 N HN 0.106 nan 8.380 nan 0.000 0.465 326 G N 0.784 109.522 108.800 -0.105 0.000 2.664 326 G HA2 -0.090 3.875 3.960 0.008 0.000 0.242 326 G HA3 -0.090 3.875 3.960 0.008 0.000 0.242 326 G C -0.170 174.707 174.900 -0.038 0.000 1.225 326 G CA -0.320 44.727 45.100 -0.087 0.000 0.849 326 G HN 0.668 nan 8.290 nan 0.000 0.581 327 H N 0.913 119.924 119.070 -0.099 0.000 3.038 327 H HA -0.063 4.498 4.556 0.008 0.000 0.338 327 H C 2.065 177.337 175.328 -0.092 0.000 1.041 327 H CA 0.545 56.543 56.048 -0.083 0.000 1.394 327 H CB 0.699 30.388 29.762 -0.121 0.000 1.357 327 H HN 0.681 nan 8.280 nan 0.000 0.600 328 R N 2.159 122.336 120.500 -0.538 0.000 2.127 328 R HA -0.145 4.200 4.340 0.008 0.000 0.238 328 R C 1.733 177.962 176.300 -0.119 0.000 1.134 328 R CA 1.714 57.648 56.100 -0.277 0.000 0.975 328 R CB -0.602 29.527 30.300 -0.285 0.000 0.865 328 R HN 0.553 nan 8.270 nan 0.000 0.447 329 S N 0.719 116.429 115.700 0.017 0.000 2.447 329 S HA -0.062 4.413 4.470 0.008 0.000 0.233 329 S C 1.945 176.570 174.600 0.043 0.000 1.006 329 S CA 0.839 59.110 58.200 0.118 0.000 0.957 329 S CB 0.003 63.351 63.200 0.247 0.000 0.773 329 S HN 0.417 nan 8.310 nan 0.000 0.507 330 V N -3.442 116.468 119.914 -0.007 0.000 3.497 330 V HA 0.635 4.760 4.120 0.008 0.000 0.272 330 V C 1.294 177.341 176.094 -0.079 0.000 1.474 330 V CA 0.082 62.330 62.300 -0.087 0.000 1.025 330 V CB -0.793 30.864 31.823 -0.278 0.000 0.820 330 V HN 0.785 nan 8.190 nan 0.000 0.437 331 G N 0.872 109.627 108.800 -0.074 0.000 2.575 331 G HA2 0.218 4.183 3.960 0.008 0.000 0.267 331 G HA3 0.218 4.183 3.960 0.008 0.000 0.267 331 G C 1.078 175.913 174.900 -0.109 0.000 1.264 331 G CA 0.508 45.560 45.100 -0.080 0.000 0.935 331 G HN 2.381 nan 8.290 nan 0.000 0.568 332 G N -2.151 106.583 108.800 -0.110 0.000 2.575 332 G HA2 0.101 4.066 3.960 0.008 0.000 0.267 332 G HA3 0.101 4.066 3.960 0.008 0.000 0.267 332 G C 0.413 175.166 174.900 -0.245 0.000 1.264 332 G CA 0.987 45.986 45.100 -0.169 0.000 0.935 332 G HN 2.318 nan 8.290 nan 0.000 0.568 333 C N -0.605 118.428 119.300 -0.445 0.000 2.707 333 C HA 0.924 5.388 4.460 0.008 0.000 0.313 333 C C 0.363 175.041 174.990 -0.519 0.000 1.209 333 C CA -0.553 58.117 59.018 -0.580 0.000 1.635 333 C CB 1.781 28.850 27.740 -1.119 0.000 2.206 333 C HN 0.991 nan 8.230 nan 0.000 0.485 334 R N 1.194 121.517 120.500 -0.294 0.000 2.515 334 R HA 0.622 4.967 4.340 0.008 0.000 0.291 334 R C -1.151 175.114 176.300 -0.058 0.000 1.046 334 R CA -0.095 55.927 56.100 -0.131 0.000 0.914 334 R CB 1.149 31.421 30.300 -0.047 0.000 1.191 334 R HN 0.946 nan 8.270 nan 0.000 0.435 335 A N 3.226 126.046 122.820 0.001 0.000 2.280 335 A HA 0.397 4.722 4.320 0.008 0.000 0.320 335 A C -0.597 177.032 177.584 0.076 0.000 1.366 335 A CA -0.457 51.579 52.037 -0.002 0.000 0.938 335 A CB 1.010 19.941 19.000 -0.116 0.000 1.157 335 A HN 0.652 nan 8.150 nan 0.000 0.536 336 S N 2.229 117.985 115.700 0.093 0.000 2.448 336 S HA 0.384 4.859 4.470 0.008 0.000 0.279 336 S C 0.511 175.004 174.600 -0.177 0.000 1.195 336 S CA -0.288 57.784 58.200 -0.212 0.000 1.051 336 S CB 0.005 62.974 63.200 -0.385 0.000 0.948 336 S HN 0.720 nan 8.310 nan 0.000 0.493 337 I N 0.453 120.881 120.570 -0.237 0.000 3.064 337 I HA 0.401 4.576 4.170 0.008 0.000 0.340 337 I C -0.467 175.626 176.117 -0.039 0.000 1.405 337 I CA -0.867 60.391 61.300 -0.070 0.000 0.912 337 I CB -0.372 37.668 38.000 0.067 0.000 1.993 337 I HN 0.440 nan 8.210 nan 0.000 0.547 338 Y N 0.665 121.011 120.300 0.077 0.000 2.379 338 Y HA 0.009 4.563 4.550 0.008 0.000 0.354 338 Y C 1.809 177.749 175.900 0.066 0.000 1.269 338 Y CA -0.258 57.880 58.100 0.063 0.000 1.532 338 Y CB 0.074 38.555 38.460 0.036 0.000 1.371 338 Y HN 0.266 nan 8.280 nan 0.000 0.666 339 N N 0.595 119.459 118.700 0.273 0.000 2.069 339 N HA -0.239 4.506 4.740 0.008 0.000 0.196 339 N C 1.514 177.177 175.510 0.256 0.000 1.024 339 N CA 1.786 54.987 53.050 0.253 0.000 0.869 339 N CB -0.597 38.054 38.487 0.274 0.000 1.035 339 N HN 0.705 nan 8.380 nan 0.000 0.434 340 A N 0.179 123.058 122.820 0.098 0.000 2.218 340 A HA 0.166 4.491 4.320 0.008 0.000 0.209 340 A C 0.559 178.115 177.584 -0.046 0.000 1.168 340 A CA -0.151 51.826 52.037 -0.099 0.000 0.804 340 A CB 0.150 18.959 19.000 -0.319 0.000 0.834 340 A HN 0.023 nan 8.150 nan 0.000 0.482 341 V N 3.424 123.338 119.914 -0.001 0.000 2.485 341 V HA 0.144 4.269 4.120 0.008 0.000 0.287 341 V C -1.988 174.097 176.094 -0.015 0.000 1.022 341 V CA -1.141 61.111 62.300 -0.081 0.000 1.067 341 V CB 0.463 32.195 31.823 -0.152 0.000 0.967 341 V HN 0.343 nan 8.190 nan 0.000 0.479 342 P HA 0.339 nan 4.420 nan 0.000 0.279 342 P C 1.090 178.425 177.300 0.058 0.000 1.252 342 P CA -0.455 62.678 63.100 0.056 0.000 0.811 342 P CB 1.318 33.052 31.700 0.057 0.000 1.035 343 I N 0.253 120.871 120.570 0.079 0.000 2.335 343 I HA -0.244 3.931 4.170 0.008 0.000 0.251 343 I C 1.476 177.639 176.117 0.077 0.000 1.129 343 I CA 1.627 62.972 61.300 0.075 0.000 1.402 343 I CB -0.577 37.465 38.000 0.068 0.000 1.069 343 I HN 0.283 nan 8.210 nan 0.000 0.424 344 D N 1.040 121.490 120.400 0.083 0.000 2.178 344 D HA -0.132 4.512 4.640 0.008 0.000 0.201 344 D C 2.231 178.593 176.300 0.104 0.000 0.980 344 D CA 1.361 55.419 54.000 0.096 0.000 0.842 344 D CB -0.054 40.816 40.800 0.117 0.000 0.948 344 D HN 0.358 nan 8.370 nan 0.000 0.472 345 A N -0.096 122.798 122.820 0.123 0.000 1.898 345 A HA -0.159 4.165 4.320 0.008 0.000 0.216 345 A C 2.438 180.159 177.584 0.229 0.000 1.181 345 A CA 1.117 53.230 52.037 0.127 0.000 0.620 345 A CB -0.778 18.228 19.000 0.010 0.000 0.819 345 A HN 0.360 nan 8.150 nan 0.000 0.442 346 C N -0.634 118.801 119.300 0.225 0.000 2.440 346 C HA 0.002 4.466 4.460 0.008 0.000 0.278 346 C C 2.519 177.568 174.990 0.097 0.000 1.295 346 C CA 0.699 59.864 59.018 0.245 0.000 1.738 346 C CB -1.311 26.526 27.740 0.162 0.000 1.987 346 C HN 0.615 nan 8.230 nan 0.000 0.492 347 I N 1.637 122.244 120.570 0.061 0.000 2.226 347 I HA -0.210 3.965 4.170 0.008 0.000 0.245 347 I C 2.782 178.899 176.117 0.001 0.000 1.100 347 I CA 1.597 62.911 61.300 0.024 0.000 1.374 347 I CB -0.552 37.467 38.000 0.032 0.000 1.057 347 I HN 0.276 nan 8.210 nan 0.000 0.413 348 A N 0.709 123.503 122.820 -0.044 0.000 1.902 348 A HA -0.220 4.105 4.320 0.008 0.000 0.217 348 A C 2.246 179.859 177.584 0.048 0.000 1.181 348 A CA 1.498 53.469 52.037 -0.110 0.000 0.623 348 A CB -0.753 17.826 19.000 -0.701 0.000 0.818 348 A HN 0.380 nan 8.150 nan 0.000 0.443 349 L N 0.164 121.428 121.223 0.068 0.000 2.017 349 L HA -0.151 4.194 4.340 0.008 0.000 0.208 349 L C 2.471 179.223 176.870 -0.196 0.000 1.073 349 L CA 2.554 57.281 54.840 -0.188 0.000 0.745 349 L CB -0.734 41.189 42.059 -0.227 0.000 0.894 349 L HN 0.519 nan 8.230 nan 0.000 0.432 350 R N -0.632 119.795 120.500 -0.122 0.000 2.094 350 R HA -0.202 4.142 4.340 0.008 0.000 0.239 350 R C 2.048 178.307 176.300 -0.067 0.000 1.137 350 R CA 1.906 57.933 56.100 -0.122 0.000 0.943 350 R CB -0.309 29.945 30.300 -0.075 0.000 0.850 350 R HN 0.410 nan 8.270 nan 0.000 0.433 351 E N 0.719 120.905 120.200 -0.023 0.000 2.110 351 E HA -0.197 4.157 4.350 0.008 0.000 0.193 351 E C 1.991 178.615 176.600 0.040 0.000 0.988 351 E CA 0.929 57.338 56.400 0.016 0.000 0.804 351 E CB -0.335 29.385 29.700 0.033 0.000 0.745 351 E HN 0.349 nan 8.360 nan 0.000 0.458 352 L N 0.271 121.506 121.223 0.020 0.000 2.027 352 L HA -0.108 4.237 4.340 0.008 0.000 0.206 352 L C 2.353 179.312 176.870 0.148 0.000 1.074 352 L CA 1.451 56.317 54.840 0.044 0.000 0.745 352 L CB -0.310 41.655 42.059 -0.157 0.000 0.898 352 L HN 0.047 nan 8.230 nan 0.000 0.433 353 M N -0.918 118.730 119.600 0.080 0.000 2.108 353 M HA -0.263 4.222 4.480 0.008 0.000 0.261 353 M C 2.240 178.693 176.300 0.255 0.000 1.066 353 M CA 2.068 57.449 55.300 0.135 0.000 1.107 353 M CB -0.441 31.935 32.600 -0.374 0.000 1.356 353 M HN 0.285 nan 8.290 nan 0.000 0.406 354 I N -0.381 120.254 120.570 0.109 0.000 2.252 354 I HA -0.298 3.877 4.170 0.008 0.000 0.245 354 I C 2.704 178.865 176.117 0.073 0.000 1.102 354 I CA 1.332 62.681 61.300 0.081 0.000 1.385 354 I CB -0.391 37.627 38.000 0.029 0.000 1.064 354 I HN 0.423 nan 8.210 nan 0.000 0.414 355 Q N 0.651 120.513 119.800 0.104 0.000 2.119 355 Q HA -0.262 4.083 4.340 0.008 0.000 0.201 355 Q C 2.283 178.349 176.000 0.110 0.000 0.972 355 Q CA 1.764 57.619 55.803 0.087 0.000 0.847 355 Q CB -0.217 28.583 28.738 0.103 0.000 0.903 355 Q HN 0.453 nan 8.270 nan 0.000 0.433 356 F N 1.572 121.579 119.950 0.096 0.000 2.171 356 F HA -0.134 4.397 4.527 0.007 0.000 0.300 356 F C 2.317 178.104 175.800 -0.022 0.000 1.090 356 F CA 1.871 59.958 58.000 0.144 0.000 1.293 356 F CB -0.073 39.164 39.000 0.395 0.000 1.013 356 F HN 0.024 nan 8.300 nan 0.000 0.486 357 K N 0.083 120.443 120.400 -0.066 0.000 2.057 357 K HA -0.181 4.143 4.320 0.008 0.000 0.207 357 K C 1.958 178.237 176.600 -0.535 0.000 1.049 357 K CA 1.635 57.445 56.287 -0.796 0.000 0.931 357 K CB -0.193 31.810 32.500 -0.829 0.000 0.714 357 K HN 0.155 nan 8.250 nan 0.000 0.440 358 E N 0.785 120.821 120.200 -0.272 0.000 2.110 358 E HA -0.130 4.224 4.350 0.008 0.000 0.193 358 E C 1.330 177.818 176.600 -0.187 0.000 0.988 358 E CA 0.897 57.182 56.400 -0.192 0.000 0.804 358 E CB -0.148 29.489 29.700 -0.104 0.000 0.745 358 E HN 0.378 nan 8.360 nan 0.000 0.458 359 N N 0.325 118.897 118.700 -0.213 0.000 2.336 359 N HA 0.081 4.826 4.740 0.008 0.000 0.189 359 N C 0.305 175.653 175.510 -0.269 0.000 1.113 359 N CA 0.205 53.135 53.050 -0.200 0.000 0.858 359 N CB 0.260 38.647 38.487 -0.167 0.000 0.970 359 N HN 0.040 nan 8.380 nan 0.000 0.471 360 A N 0.000 122.621 122.820 -0.332 0.000 2.254 360 A HA 0.000 4.325 4.320 0.008 0.000 0.244 360 A CA 0.000 51.877 52.037 -0.267 0.000 0.836 360 A CB 0.000 18.916 19.000 -0.140 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486