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 2o9r_1_A DATA FIRST_RESID 4 DATA SEQUENCE NTFIFPATFM WGTSTSSYQI EGGTDEGGRT PSIWDTFcQI PGKVIGGDcG DATA SEQUENCE DVACDHFHHF KEDVQLMKQL GFLHYRFSVA WPRIMPAAGI INEEGLLFYE DATA SEQUENCE HLLDEIELAG LIPMLTLYHW DLPQWIEDEG GWTQRETIQH FKTYASVIMD DATA SEQUENCE RFGERINWWN TINEPYCASI LGYGTGEHAP GHENWREAFT AAHHILMCHG DATA SEQUENCE IASNLHKEKG LTGKIGITLN MEHVDAASER PEDVAAAIRR DGFINRWFAE DATA SEQUENCE PLFNGKYPED MVEWYGTYLN GLDFVQPGDM ELIQQPGDFL GINYYTRSII DATA SEQUENCE RSTNDASLLQ VEQVHMEEPV TDMGWEIHPE SFYKLLTRIE KDFSKGLPIL DATA SEQUENCE ITENGAAMRD ELVNGQIEDT GRQRYIEEHL KACHRFIEEG GQLKGYFVWS DATA SEQUENCE FLDNFEWAWG YSKRFGIVHI NYETQERTPK QSALWFKQMM AKNGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.326 175.510 -0.306 0.000 1.280 4 N CA 0.000 52.910 53.050 -0.233 0.000 0.885 4 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 5 T N -1.269 113.050 114.554 -0.391 0.000 2.907 5 T HA 0.659 5.009 4.350 0.001 0.000 0.284 5 T C -0.181 174.067 174.700 -0.752 0.000 1.004 5 T CA -0.295 61.597 62.100 -0.347 0.000 1.063 5 T CB 0.907 69.665 68.868 -0.183 0.000 0.992 5 T HN 0.024 nan 8.240 nan 0.000 0.483 6 F N 1.962 121.498 119.950 -0.690 0.000 2.325 6 F HA 0.530 5.057 4.527 0.001 0.000 0.369 6 F C 0.087 175.600 175.800 -0.478 0.000 1.095 6 F CA -1.330 56.090 58.000 -0.968 0.000 1.082 6 F CB 0.635 38.816 39.000 -1.364 0.000 1.289 6 F HN 0.431 nan 8.300 nan 0.000 0.462 7 I N 3.581 124.067 120.570 -0.139 0.000 2.392 7 I HA 0.386 4.556 4.170 0.001 0.000 0.295 7 I C -0.597 175.521 176.117 0.001 0.000 0.985 7 I CA -0.599 60.742 61.300 0.069 0.000 1.221 7 I CB 1.319 39.327 38.000 0.013 0.000 1.366 7 I HN 0.291 nan 8.210 nan 0.000 0.467 8 F N 5.351 125.341 119.950 0.066 0.000 2.497 8 F HA 0.532 5.059 4.527 0.001 0.000 0.331 8 F C -1.945 173.800 175.800 -0.092 0.000 1.060 8 F CA -2.357 55.561 58.000 -0.135 0.000 0.989 8 F CB 0.367 39.170 39.000 -0.328 0.000 1.245 8 F HN 0.197 nan 8.300 nan 0.000 0.486 9 P HA -0.051 nan 4.420 nan 0.000 0.269 9 P C -0.177 177.223 177.300 0.167 0.000 1.200 9 P CA 0.577 63.735 63.100 0.097 0.000 0.779 9 P CB 0.505 32.301 31.700 0.161 0.000 0.841 10 A N 1.574 124.472 122.820 0.130 0.000 1.929 10 A HA -0.105 4.215 4.320 0.001 0.000 0.216 10 A C 1.847 179.520 177.584 0.148 0.000 1.176 10 A CA 2.035 54.153 52.037 0.135 0.000 0.628 10 A CB -1.688 17.369 19.000 0.095 0.000 0.816 10 A HN 0.625 nan 8.150 nan 0.000 0.444 11 T N -3.719 110.918 114.554 0.138 0.000 3.085 11 T HA 0.109 4.460 4.350 0.001 0.000 0.263 11 T C 0.554 175.313 174.700 0.099 0.000 1.127 11 T CA -0.211 61.962 62.100 0.122 0.000 1.103 11 T CB -0.633 68.299 68.868 0.108 0.000 0.921 11 T HN 0.115 nan 8.240 nan 0.000 0.510 12 F N 2.417 122.321 119.950 -0.076 0.000 2.642 12 F HA 0.234 4.762 4.527 0.001 0.000 0.371 12 F C 0.619 176.192 175.800 -0.379 0.000 1.120 12 F CA -0.259 57.588 58.000 -0.256 0.000 1.331 12 F CB 0.129 38.905 39.000 -0.372 0.000 1.044 12 F HN 0.092 nan 8.300 nan 0.000 0.594 13 M N 6.043 125.067 119.600 -0.960 0.000 2.080 13 M HA 0.166 4.646 4.480 0.001 0.000 0.350 13 M C -1.334 174.499 176.300 -0.777 0.000 1.173 13 M CA 0.046 54.862 55.300 -0.807 0.000 1.052 13 M CB 0.693 32.664 32.600 -1.049 0.000 1.577 13 M HN 0.501 nan 8.290 nan 0.000 0.455 14 W N 2.547 123.781 121.300 -0.108 0.000 2.329 14 W HA 0.651 5.311 4.660 0.001 0.000 0.312 14 W C 0.321 176.859 176.519 0.031 0.000 1.054 14 W CA -0.553 56.817 57.345 0.042 0.000 1.245 14 W CB 1.713 31.253 29.460 0.134 0.000 1.255 14 W HN 0.730 nan 8.180 nan 0.000 0.436 15 G N 0.945 109.783 108.800 0.063 0.000 2.921 15 G HA2 0.654 4.614 3.960 0.001 0.000 0.291 15 G HA3 0.654 4.614 3.960 0.001 0.000 0.291 15 G C -1.490 173.449 174.900 0.065 0.000 1.370 15 G CA -0.558 44.459 45.100 -0.139 0.000 0.847 15 G HN 0.180 nan 8.290 nan 0.000 0.532 16 T N -1.391 113.158 114.554 -0.009 0.000 2.900 16 T HA 0.693 5.043 4.350 0.001 0.000 0.303 16 T C -1.098 173.753 174.700 0.253 0.000 1.142 16 T CA -0.240 61.806 62.100 -0.090 0.000 1.007 16 T CB 1.755 70.168 68.868 -0.758 0.000 1.156 16 T HN 0.982 nan 8.240 nan 0.000 0.490 17 S N 0.831 116.643 115.700 0.186 0.000 2.618 17 S HA 0.908 5.379 4.470 0.001 0.000 0.277 17 S C -0.680 173.917 174.600 -0.005 0.000 1.138 17 S CA -0.061 58.247 58.200 0.181 0.000 0.844 17 S CB 1.686 65.048 63.200 0.271 0.000 1.127 17 S HN 1.184 nan 8.310 nan 0.000 0.474 18 T N -0.721 113.860 114.554 0.044 0.000 2.647 18 T HA 0.781 5.132 4.350 0.001 0.000 0.295 18 T C -0.796 173.923 174.700 0.033 0.000 1.126 18 T CA -0.677 61.374 62.100 -0.082 0.000 1.040 18 T CB 1.163 70.018 68.868 -0.022 0.000 1.472 18 T HN 0.756 nan 8.240 nan 0.000 0.500 19 S N -0.679 114.975 115.700 -0.078 0.000 2.547 19 S HA 0.526 4.996 4.470 0.001 0.000 0.281 19 S C 1.231 175.767 174.600 -0.105 0.000 1.118 19 S CA 0.042 58.061 58.200 -0.302 0.000 0.947 19 S CB 1.569 64.459 63.200 -0.517 0.000 1.053 19 S HN 1.142 nan 8.310 nan 0.000 0.482 20 S N 3.806 119.515 115.700 0.016 0.000 2.359 20 S HA -0.172 4.298 4.470 0.001 0.000 0.224 20 S C 1.603 176.282 174.600 0.132 0.000 1.035 20 S CA 1.241 59.547 58.200 0.177 0.000 1.018 20 S CB -0.935 62.463 63.200 0.329 0.000 0.876 20 S HN 0.857 nan 8.310 nan 0.000 0.448 21 Y N 2.371 122.668 120.300 -0.004 0.000 2.314 21 Y HA 0.067 4.618 4.550 0.001 0.000 0.293 21 Y C 2.536 178.312 175.900 -0.206 0.000 1.129 21 Y CA 1.305 59.364 58.100 -0.068 0.000 1.201 21 Y CB -0.475 37.977 38.460 -0.014 0.000 0.999 21 Y HN 0.328 nan 8.280 nan 0.000 0.541 22 Q N -0.392 119.229 119.800 -0.297 0.000 2.297 22 Q HA -0.053 4.287 4.340 0.001 0.000 0.204 22 Q C 1.779 177.656 176.000 -0.206 0.000 0.962 22 Q CA 1.787 57.368 55.803 -0.371 0.000 0.879 22 Q CB 0.064 28.553 28.738 -0.416 0.000 0.947 22 Q HN 0.779 nan 8.270 nan 0.000 0.462 23 I N -4.860 115.628 120.570 -0.137 0.000 4.530 23 I HA 0.133 4.303 4.170 0.001 0.000 0.318 23 I C 1.471 177.622 176.117 0.056 0.000 1.257 23 I CA -0.108 61.170 61.300 -0.036 0.000 1.301 23 I CB 0.102 38.064 38.000 -0.062 0.000 1.297 23 I HN -0.149 nan 8.210 nan 0.000 0.451 24 E N 2.625 122.867 120.200 0.070 0.000 2.058 24 E HA 0.053 4.403 4.350 0.001 0.000 0.194 24 E C 1.569 178.195 176.600 0.044 0.000 0.997 24 E CA 1.332 57.823 56.400 0.151 0.000 0.801 24 E CB -0.375 29.396 29.700 0.118 0.000 0.746 24 E HN 0.692 nan 8.360 nan 0.000 0.450 25 G N -0.122 108.622 108.800 -0.092 0.000 2.539 25 G HA2 -0.291 3.669 3.960 0.001 0.000 0.256 25 G HA3 -0.291 3.669 3.960 0.001 0.000 0.256 25 G C 0.662 175.453 174.900 -0.182 0.000 1.233 25 G CA -0.026 45.015 45.100 -0.099 0.000 0.936 25 G HN 0.907 nan 8.290 nan 0.000 0.571 26 G N -1.361 107.368 108.800 -0.118 0.000 2.422 26 G HA2 0.038 3.998 3.960 0.001 0.000 0.301 26 G HA3 0.038 3.998 3.960 0.001 0.000 0.301 26 G C 1.637 176.303 174.900 -0.389 0.000 0.981 26 G CA 2.043 46.961 45.100 -0.303 0.000 0.994 26 G HN 2.598 nan 8.290 nan 0.000 0.514 27 T N -2.510 111.931 114.554 -0.189 0.000 2.720 27 T HA -0.148 4.202 4.350 0.001 0.000 0.268 27 T C 1.535 176.179 174.700 -0.094 0.000 1.037 27 T CA 1.859 63.894 62.100 -0.109 0.000 1.144 27 T CB -0.095 68.764 68.868 -0.015 0.000 0.864 27 T HN 0.619 nan 8.240 nan 0.000 0.444 28 D N 0.461 120.812 120.400 -0.081 0.000 2.525 28 D HA 0.216 4.857 4.640 0.001 0.000 0.229 28 D C 0.064 176.328 176.300 -0.062 0.000 1.202 28 D CA -0.408 53.562 54.000 -0.050 0.000 0.828 28 D CB -0.173 40.619 40.800 -0.014 0.000 1.008 28 D HN 0.539 nan 8.370 nan 0.000 0.493 29 E N -0.446 119.667 120.200 -0.145 0.000 2.212 29 E HA 0.493 4.843 4.350 0.001 0.000 0.270 29 E C 0.508 177.018 176.600 -0.150 0.000 0.956 29 E CA -0.914 55.420 56.400 -0.111 0.000 0.825 29 E CB 1.649 31.298 29.700 -0.085 0.000 1.167 29 E HN 0.153 nan 8.360 nan 0.000 0.400 30 G N 1.241 110.046 108.800 0.008 0.000 2.225 30 G HA2 -0.285 3.675 3.960 0.001 0.000 0.267 30 G HA3 -0.285 3.675 3.960 0.001 0.000 0.267 30 G C 0.864 175.782 174.900 0.031 0.000 1.024 30 G CA 0.685 45.819 45.100 0.057 0.000 0.784 30 G HN 1.127 nan 8.290 nan 0.000 0.507 31 G N -1.200 107.611 108.800 0.017 0.000 2.199 31 G HA2 -0.268 3.692 3.960 0.001 0.000 0.254 31 G HA3 -0.268 3.692 3.960 0.001 0.000 0.254 31 G C 0.525 175.443 174.900 0.030 0.000 0.982 31 G CA 1.090 46.208 45.100 0.031 0.000 0.632 31 G HN 1.442 nan 8.290 nan 0.000 0.529 32 R N 1.879 122.375 120.500 -0.006 0.000 2.522 32 R HA 0.419 4.760 4.340 0.001 0.000 0.284 32 R C 0.870 177.187 176.300 0.028 0.000 1.032 32 R CA 0.943 57.049 56.100 0.011 0.000 1.049 32 R CB 0.129 30.389 30.300 -0.067 0.000 0.956 32 R HN 0.384 nan 8.270 nan 0.000 0.422 33 T N 2.569 117.165 114.554 0.071 0.000 2.944 33 T HA 0.446 4.796 4.350 0.001 0.000 0.284 33 T C -2.491 172.252 174.700 0.072 0.000 1.010 33 T CA -2.264 59.880 62.100 0.074 0.000 1.025 33 T CB 1.621 70.556 68.868 0.112 0.000 1.079 33 T HN 0.403 nan 8.240 nan 0.000 0.516 34 P HA 0.157 nan 4.420 nan 0.000 0.264 34 P C -0.029 177.278 177.300 0.011 0.000 1.193 34 P CA -0.084 63.042 63.100 0.043 0.000 0.763 34 P CB 0.366 32.085 31.700 0.032 0.000 0.810 35 S N 2.794 118.495 115.700 0.002 0.000 2.707 35 S HA 0.299 4.769 4.470 0.001 0.000 0.276 35 S C 1.495 176.046 174.600 -0.082 0.000 1.179 35 S CA -0.667 57.502 58.200 -0.051 0.000 0.992 35 S CB 0.276 63.459 63.200 -0.028 0.000 1.030 35 S HN 0.470 nan 8.310 nan 0.000 0.554 36 I N -3.020 117.478 120.570 -0.119 0.000 2.454 36 I HA -0.002 4.168 4.170 0.001 0.000 0.254 36 I C 1.633 177.627 176.117 -0.205 0.000 1.156 36 I CA 1.013 62.194 61.300 -0.199 0.000 1.433 36 I CB -0.497 37.323 38.000 -0.301 0.000 1.082 36 I HN 0.604 nan 8.210 nan 0.000 0.432 37 W N 2.172 123.350 121.300 -0.204 0.000 2.467 37 W HA -0.042 4.619 4.660 0.001 0.000 0.275 37 W C 2.202 178.687 176.519 -0.057 0.000 1.239 37 W CA 0.891 58.156 57.345 -0.133 0.000 1.266 37 W CB -0.222 29.017 29.460 -0.369 0.000 1.112 37 W HN 0.166 nan 8.180 nan 0.000 0.576 38 D N -0.727 119.713 120.400 0.067 0.000 2.178 38 D HA -0.119 4.522 4.640 0.001 0.000 0.202 38 D C 1.755 178.111 176.300 0.094 0.000 0.974 38 D CA 1.775 55.853 54.000 0.129 0.000 0.841 38 D CB -0.193 40.669 40.800 0.104 0.000 0.953 38 D HN 0.180 nan 8.370 nan 0.000 0.478 39 T N 0.697 115.281 114.554 0.051 0.000 2.735 39 T HA -0.097 4.254 4.350 0.001 0.000 0.256 39 T C 1.722 176.453 174.700 0.051 0.000 1.042 39 T CA 0.207 62.323 62.100 0.027 0.000 1.147 39 T CB -0.636 68.224 68.868 -0.014 0.000 0.865 39 T HN 0.034 nan 8.240 nan 0.000 0.421 40 F N 2.736 122.597 119.950 -0.149 0.000 2.087 40 F HA -0.276 4.251 4.527 0.001 0.000 0.299 40 F C 2.568 178.339 175.800 -0.048 0.000 1.100 40 F CA 1.380 59.263 58.000 -0.195 0.000 1.226 40 F CB -0.944 37.777 39.000 -0.466 0.000 0.983 40 F HN 0.419 nan 8.300 nan 0.000 0.479 41 c N 0.340 119.006 118.600 0.110 0.000 2.430 41 c HA -0.105 4.466 4.570 0.001 0.000 0.288 41 c C 2.166 176.256 174.090 -0.000 0.000 1.448 41 c CA 0.870 57.260 56.329 0.102 0.000 1.784 41 c CB -1.840 40.855 42.510 0.308 0.000 1.776 41 c HN 0.651 nan 8.230 nan 0.000 0.547 42 Q N 0.471 120.253 119.800 -0.030 0.000 2.376 42 Q HA 0.329 4.670 4.340 0.001 0.000 0.206 42 Q C 0.501 176.454 176.000 -0.079 0.000 0.921 42 Q CA 0.120 55.904 55.803 -0.032 0.000 0.911 42 Q CB 0.169 28.900 28.738 -0.011 0.000 1.032 42 Q HN 0.711 nan 8.270 nan 0.000 0.510 43 I N 3.723 124.204 120.570 -0.148 0.000 2.662 43 I HA 0.018 4.188 4.170 0.001 0.000 0.285 43 I C -2.121 173.893 176.117 -0.171 0.000 1.161 43 I CA -1.717 59.482 61.300 -0.170 0.000 1.415 43 I CB 0.153 38.001 38.000 -0.252 0.000 1.385 43 I HN -0.177 nan 8.210 nan 0.000 0.552 44 P HA -0.003 nan 4.420 nan 0.000 0.264 44 P C 0.876 178.110 177.300 -0.110 0.000 1.183 44 P CA 0.732 63.779 63.100 -0.089 0.000 0.763 44 P CB 0.620 32.283 31.700 -0.062 0.000 0.807 45 G N 2.649 111.391 108.800 -0.096 0.000 2.205 45 G HA2 -0.295 3.666 3.960 0.001 0.000 0.261 45 G HA3 -0.295 3.666 3.960 0.001 0.000 0.261 45 G C 1.307 176.124 174.900 -0.138 0.000 0.980 45 G CA 0.147 45.188 45.100 -0.098 0.000 0.632 45 G HN 0.456 nan 8.290 nan 0.000 0.533 46 K N -0.349 119.914 120.400 -0.228 0.000 2.116 46 K HA 0.287 4.607 4.320 0.001 0.000 0.203 46 K C 1.041 177.518 176.600 -0.204 0.000 1.052 46 K CA 1.034 57.109 56.287 -0.353 0.000 0.952 46 K CB 0.145 32.104 32.500 -0.902 0.000 0.729 46 K HN 0.427 nan 8.250 nan 0.000 0.446 47 V N 2.101 121.947 119.914 -0.115 0.000 2.540 47 V HA 0.293 4.414 4.120 0.001 0.000 0.302 47 V C 0.305 176.410 176.094 0.018 0.000 1.035 47 V CA -1.010 61.310 62.300 0.033 0.000 0.873 47 V CB 2.017 33.964 31.823 0.207 0.000 0.992 47 V HN 0.048 nan 8.190 nan 0.000 0.428 48 I N 3.812 124.385 120.570 0.005 0.000 2.948 48 I HA 0.079 4.250 4.170 0.001 0.000 0.303 48 I C 1.657 177.809 176.117 0.058 0.000 1.224 48 I CA 1.861 63.172 61.300 0.018 0.000 1.442 48 I CB 0.183 38.209 38.000 0.043 0.000 1.328 48 I HN 1.012 nan 8.210 nan 0.000 0.578 49 G N 4.308 113.137 108.800 0.049 0.000 2.205 49 G HA2 -0.287 3.674 3.960 0.001 0.000 0.269 49 G HA3 -0.287 3.674 3.960 0.001 0.000 0.269 49 G C 1.092 176.033 174.900 0.069 0.000 0.977 49 G CA 0.630 45.767 45.100 0.062 0.000 0.652 49 G HN 1.788 nan 8.290 nan 0.000 0.539 50 G N -0.890 107.949 108.800 0.065 0.000 2.155 50 G HA2 -0.260 3.701 3.960 0.001 0.000 0.257 50 G HA3 -0.260 3.701 3.960 0.001 0.000 0.257 50 G C 0.141 175.118 174.900 0.128 0.000 0.983 50 G CA 0.770 45.909 45.100 0.065 0.000 0.676 50 G HN 0.911 nan 8.290 nan 0.000 0.528 51 D N -0.303 120.216 120.400 0.199 0.000 2.400 51 D HA 0.460 5.101 4.640 0.001 0.000 0.238 51 D C 0.800 177.334 176.300 0.390 0.000 1.157 51 D CA 0.492 54.683 54.000 0.318 0.000 0.889 51 D CB 1.203 42.262 40.800 0.430 0.000 1.199 51 D HN 0.244 nan 8.370 nan 0.000 0.436 52 c N -0.329 118.433 118.600 0.269 0.000 3.108 52 c HA 0.581 5.152 4.570 0.001 0.000 0.321 52 c C 1.669 175.516 174.090 -0.406 0.000 1.357 52 c CA -0.697 55.624 56.329 -0.014 0.000 1.562 52 c CB 1.696 44.232 42.510 0.043 0.000 2.003 52 c HN 0.716 nan 8.230 nan 0.000 0.460 53 G N 0.150 108.524 108.800 -0.711 0.000 3.061 53 G HA2 0.023 3.983 3.960 0.001 0.000 0.208 53 G HA3 0.023 3.983 3.960 0.001 0.000 0.208 53 G C 0.169 174.787 174.900 -0.471 0.000 1.175 53 G CA 0.321 44.803 45.100 -1.029 0.000 0.812 53 G HN 0.781 nan 8.290 nan 0.000 0.523 54 D N 0.742 121.027 120.400 -0.192 0.000 2.412 54 D HA 0.174 4.815 4.640 0.001 0.000 0.257 54 D C 1.492 177.738 176.300 -0.091 0.000 1.217 54 D CA 0.323 54.263 54.000 -0.100 0.000 0.897 54 D CB 1.309 42.085 40.800 -0.041 0.000 1.132 54 D HN 0.021 nan 8.370 nan 0.000 0.493 55 V N 3.393 123.259 119.914 -0.079 0.000 0.516 55 V HA -0.488 3.632 4.120 0.001 0.000 0.092 55 V C 1.561 177.633 176.094 -0.036 0.000 2.243 55 V CA 2.555 64.833 62.300 -0.037 0.000 3.573 55 V CB -1.996 29.802 31.823 -0.042 0.000 0.862 55 V HN 0.976 nan 8.190 nan 0.000 0.902 56 A N -1.590 121.203 122.820 -0.045 0.000 5.318 56 A HA -0.458 3.862 4.320 0.001 0.000 0.329 56 A C 1.339 178.986 177.584 0.106 0.000 1.789 56 A CA 3.210 55.289 52.037 0.070 0.000 0.711 56 A CB -1.923 17.085 19.000 0.014 0.000 1.398 56 A HN 1.796 nan 8.150 nan 0.000 0.392 57 C N -0.097 119.279 119.300 0.126 0.000 2.626 57 C HA 0.430 4.890 4.460 0.001 0.000 0.266 57 C C 1.122 176.093 174.990 -0.031 0.000 1.317 57 C CA 1.054 60.118 59.018 0.077 0.000 1.716 57 C CB -1.163 26.619 27.740 0.071 0.000 1.819 57 C HN 1.057 nan 8.230 nan 0.000 0.578 58 D N 0.308 120.731 120.400 0.038 0.000 2.811 58 D HA -0.251 4.390 4.640 0.001 0.000 0.231 58 D C 0.993 177.402 176.300 0.181 0.000 1.157 58 D CA 0.909 54.974 54.000 0.108 0.000 0.716 58 D CB -1.532 39.289 40.800 0.034 0.000 1.077 58 D HN 0.713 nan 8.370 nan 0.000 0.428 59 H N -0.829 118.312 119.070 0.119 0.000 2.543 59 H HA -0.156 4.401 4.556 0.001 0.000 0.286 59 H C 1.673 177.217 175.328 0.359 0.000 1.037 59 H CA 1.320 57.508 56.048 0.233 0.000 1.250 59 H CB -0.251 29.639 29.762 0.213 0.000 1.373 59 H HN 0.468 nan 8.280 nan 0.000 0.580 60 F N 0.878 120.856 119.950 0.047 0.000 2.293 60 F HA -0.116 4.411 4.527 0.001 0.000 0.300 60 F C 1.426 177.127 175.800 -0.165 0.000 1.086 60 F CA 1.592 59.416 58.000 -0.294 0.000 1.375 60 F CB -0.135 38.515 39.000 -0.583 0.000 1.045 60 F HN 0.250 nan 8.300 nan 0.000 0.516 61 H N -3.361 115.835 119.070 0.211 0.000 2.681 61 H HA 0.208 4.764 4.556 0.001 0.000 0.268 61 H C 1.083 176.491 175.328 0.133 0.000 0.967 61 H CA 0.787 56.922 56.048 0.144 0.000 1.233 61 H CB -0.123 29.756 29.762 0.196 0.000 1.445 61 H HN 0.307 nan 8.280 nan 0.000 0.494 62 H N 0.636 119.766 119.070 0.100 0.000 2.519 62 H HA 0.014 4.571 4.556 0.001 0.000 0.289 62 H C 0.885 176.135 175.328 -0.131 0.000 1.040 62 H CA 0.066 56.101 56.048 -0.021 0.000 1.165 62 H CB 0.156 29.945 29.762 0.046 0.000 1.462 62 H HN 0.417 nan 8.280 nan 0.000 0.555 63 F N 1.744 121.562 119.950 -0.220 0.000 2.126 63 F HA -0.140 4.387 4.527 0.001 0.000 0.299 63 F C 2.196 177.898 175.800 -0.163 0.000 1.096 63 F CA 1.027 58.787 58.000 -0.400 0.000 1.255 63 F CB -0.313 38.380 39.000 -0.511 0.000 0.997 63 F HN -0.129 nan 8.300 nan 0.000 0.479 64 K N 0.605 120.479 120.400 -0.876 0.000 2.057 64 K HA -0.206 4.114 4.320 0.001 0.000 0.207 64 K C 1.920 178.375 176.600 -0.242 0.000 1.049 64 K CA 1.986 57.948 56.287 -0.542 0.000 0.931 64 K CB -0.234 31.893 32.500 -0.622 0.000 0.714 64 K HN 0.530 nan 8.250 nan 0.000 0.440 65 E N 0.408 120.491 120.200 -0.194 0.000 2.072 65 E HA -0.167 4.183 4.350 0.001 0.000 0.191 65 E C 1.746 178.355 176.600 0.015 0.000 0.985 65 E CA 1.219 57.576 56.400 -0.072 0.000 0.801 65 E CB -0.024 29.652 29.700 -0.041 0.000 0.750 65 E HN 0.352 nan 8.360 nan 0.000 0.452 66 D N 0.599 121.037 120.400 0.063 0.000 2.084 66 D HA -0.160 4.481 4.640 0.001 0.000 0.194 66 D C 2.315 178.629 176.300 0.022 0.000 0.990 66 D CA 1.787 55.887 54.000 0.165 0.000 0.826 66 D CB -0.475 40.507 40.800 0.302 0.000 0.971 66 D HN 0.202 nan 8.370 nan 0.000 0.453 67 V N -0.602 119.266 119.914 -0.078 0.000 2.332 67 V HA -0.266 3.854 4.120 0.001 0.000 0.248 67 V C 2.200 178.229 176.094 -0.107 0.000 1.055 67 V CA 1.653 63.840 62.300 -0.188 0.000 1.038 67 V CB -0.965 30.786 31.823 -0.120 0.000 0.651 67 V HN 0.087 nan 8.190 nan 0.000 0.450 68 Q N -0.368 119.399 119.800 -0.054 0.000 2.124 68 Q HA -0.090 4.250 4.340 0.001 0.000 0.202 68 Q C 2.364 178.381 176.000 0.028 0.000 0.977 68 Q CA 2.024 57.813 55.803 -0.023 0.000 0.850 68 Q CB -0.239 28.478 28.738 -0.035 0.000 0.901 68 Q HN 0.692 nan 8.270 nan 0.000 0.429 69 L N 0.184 121.451 121.223 0.075 0.000 2.191 69 L HA -0.186 4.154 4.340 0.001 0.000 0.212 69 L C 2.003 179.040 176.870 0.279 0.000 1.103 69 L CA 1.040 55.990 54.840 0.183 0.000 0.769 69 L CB -0.081 42.137 42.059 0.266 0.000 0.908 69 L HN 0.431 nan 8.230 nan 0.000 0.438 70 M N -0.641 119.023 119.600 0.107 0.000 2.098 70 M HA -0.224 4.257 4.480 0.001 0.000 0.262 70 M C 2.250 178.659 176.300 0.182 0.000 1.072 70 M CA 1.543 56.865 55.300 0.036 0.000 1.133 70 M CB -0.436 31.894 32.600 -0.449 0.000 1.344 70 M HN 0.072 nan 8.290 nan 0.000 0.414 71 K N 0.722 121.162 120.400 0.067 0.000 2.020 71 K HA -0.307 4.013 4.320 0.001 0.000 0.212 71 K C 2.111 178.754 176.600 0.072 0.000 1.050 71 K CA 2.242 58.567 56.287 0.062 0.000 0.929 71 K CB -0.220 32.292 32.500 0.021 0.000 0.714 71 K HN 0.108 nan 8.250 nan 0.000 0.443 72 Q N 0.596 120.440 119.800 0.073 0.000 2.248 72 Q HA -0.140 4.200 4.340 0.001 0.000 0.208 72 Q C 1.440 177.488 176.000 0.080 0.000 0.984 72 Q CA 1.346 57.187 55.803 0.064 0.000 0.875 72 Q CB -0.113 28.664 28.738 0.066 0.000 0.910 72 Q HN 0.352 nan 8.270 nan 0.000 0.433 73 L N -0.594 120.722 121.223 0.156 0.000 2.611 73 L HA 0.331 4.671 4.340 0.001 0.000 0.229 73 L C 0.920 177.755 176.870 -0.058 0.000 1.137 73 L CA 1.117 56.053 54.840 0.159 0.000 0.901 73 L CB -0.083 42.249 42.059 0.455 0.000 1.098 73 L HN 0.418 nan 8.230 nan 0.000 0.456 74 G N -1.073 107.697 108.800 -0.050 0.000 2.160 74 G HA2 -0.310 3.651 3.960 0.001 0.000 0.244 74 G HA3 -0.310 3.651 3.960 0.001 0.000 0.244 74 G C 0.055 174.817 174.900 -0.230 0.000 1.022 74 G CA -0.115 44.889 45.100 -0.160 0.000 0.741 74 G HN 0.168 nan 8.290 nan 0.000 0.508 75 F N -0.977 119.011 119.950 0.062 0.000 2.420 75 F HA 0.625 5.153 4.527 0.001 0.000 0.342 75 F C 1.103 176.928 175.800 0.041 0.000 1.113 75 F CA -1.003 57.046 58.000 0.081 0.000 1.059 75 F CB 1.669 40.697 39.000 0.048 0.000 1.128 75 F HN 0.002 nan 8.300 nan 0.000 0.475 76 L N 2.913 124.283 121.223 0.245 0.000 2.408 76 L HA 0.209 4.550 4.340 0.001 0.000 0.215 76 L C 0.199 176.995 176.870 -0.124 0.000 1.081 76 L CA 1.162 56.024 54.840 0.036 0.000 0.840 76 L CB -0.349 41.708 42.059 -0.005 0.000 1.002 76 L HN 0.437 nan 8.230 nan 0.000 0.468 77 H N -1.356 117.809 119.070 0.159 0.000 2.524 77 H HA 0.347 4.903 4.556 0.001 0.000 0.353 77 H C -1.634 173.832 175.328 0.230 0.000 1.136 77 H CA -0.596 55.526 56.048 0.122 0.000 1.193 77 H CB 1.712 31.410 29.762 -0.107 0.000 1.558 77 H HN -0.075 nan 8.280 nan 0.000 0.515 78 Y N 2.423 122.881 120.300 0.263 0.000 2.315 78 Y HA 0.246 4.797 4.550 0.001 0.000 0.324 78 Y C -0.850 175.237 175.900 0.312 0.000 1.062 78 Y CA -0.865 57.358 58.100 0.204 0.000 1.159 78 Y CB 0.959 39.453 38.460 0.058 0.000 1.145 78 Y HN 0.547 nan 8.280 nan 0.000 0.442 79 R N 6.930 127.387 120.500 -0.071 0.000 2.265 79 R HA 0.579 4.919 4.340 0.001 0.000 0.319 79 R C -1.518 174.452 176.300 -0.550 0.000 1.006 79 R CA -0.325 55.569 56.100 -0.342 0.000 0.880 79 R CB 0.489 30.557 30.300 -0.385 0.000 1.077 79 R HN 0.596 nan 8.270 nan 0.000 0.454 80 F N 0.535 120.104 119.950 -0.636 0.000 2.675 80 F HA 0.676 5.204 4.527 0.001 0.000 0.324 80 F C -1.021 174.650 175.800 -0.216 0.000 1.106 80 F CA -1.120 56.596 58.000 -0.473 0.000 0.970 80 F CB 1.306 39.984 39.000 -0.536 0.000 1.385 80 F HN 0.403 nan 8.300 nan 0.000 0.489 81 S N 0.319 115.998 115.700 -0.035 0.000 2.599 81 S HA 0.829 5.300 4.470 0.001 0.000 0.294 81 S C -1.564 173.094 174.600 0.097 0.000 1.094 81 S CA -0.713 57.447 58.200 -0.067 0.000 0.931 81 S CB 1.656 64.876 63.200 0.033 0.000 1.093 81 S HN 0.770 nan 8.310 nan 0.000 0.488 82 V N 1.926 121.834 119.914 -0.010 0.000 2.439 82 V HA 0.675 4.796 4.120 0.001 0.000 0.282 82 V C 0.671 176.900 176.094 0.225 0.000 1.039 82 V CA -0.520 61.688 62.300 -0.153 0.000 0.913 82 V CB 1.010 32.714 31.823 -0.198 0.000 0.983 82 V HN 1.160 nan 8.190 nan 0.000 0.460 83 A N 5.402 128.452 122.820 0.383 0.000 2.410 83 A HA 0.142 4.463 4.320 0.001 0.000 0.292 83 A C 0.780 178.584 177.584 0.366 0.000 1.232 83 A CA -0.305 51.972 52.037 0.401 0.000 0.893 83 A CB -0.245 19.007 19.000 0.419 0.000 1.131 83 A HN 1.029 nan 8.150 nan 0.000 0.530 84 W N 5.039 126.343 121.300 0.007 0.000 2.304 84 W HA -0.126 4.535 4.660 0.001 0.000 0.315 84 W C -1.510 174.965 176.519 -0.072 0.000 1.233 84 W CA 2.155 59.294 57.345 -0.343 0.000 1.261 84 W CB -1.657 27.580 29.460 -0.370 0.000 1.150 84 W HN 0.563 nan 8.180 nan 0.000 0.494 85 P HA -0.192 nan 4.420 nan 0.000 0.216 85 P C 1.631 179.075 177.300 0.241 0.000 1.150 85 P CA 2.572 65.796 63.100 0.208 0.000 0.843 85 P CB -0.286 31.498 31.700 0.140 0.000 0.787 86 R N -1.281 119.382 120.500 0.272 0.000 2.189 86 R HA -0.020 4.320 4.340 0.001 0.000 0.218 86 R C 1.759 178.245 176.300 0.310 0.000 1.074 86 R CA 0.872 57.129 56.100 0.261 0.000 0.991 86 R CB -0.397 30.098 30.300 0.325 0.000 0.883 86 R HN 0.241 nan 8.270 nan 0.000 0.457 87 I N -0.340 120.450 120.570 0.366 0.000 2.556 87 I HA 0.001 4.172 4.170 0.001 0.000 0.251 87 I C 1.155 177.479 176.117 0.345 0.000 1.105 87 I CA 1.046 62.568 61.300 0.369 0.000 1.436 87 I CB -0.192 38.072 38.000 0.440 0.000 1.139 87 I HN 0.069 nan 8.210 nan 0.000 0.438 88 M N 2.924 122.783 119.600 0.433 0.000 2.999 88 M HA 0.215 4.696 4.480 0.001 0.000 0.206 88 M C -1.668 174.900 176.300 0.446 0.000 1.111 88 M CA -1.228 54.352 55.300 0.466 0.000 0.946 88 M CB 1.234 34.285 32.600 0.751 0.000 1.330 88 M HN -0.142 nan 8.290 nan 0.000 0.533 89 P HA -0.033 nan 4.420 nan 0.000 0.228 89 P C 0.130 177.381 177.300 -0.083 0.000 1.151 89 P CA 0.880 64.078 63.100 0.163 0.000 0.770 89 P CB 0.413 32.164 31.700 0.084 0.000 0.786 90 A N -1.129 121.456 122.820 -0.392 0.000 2.557 90 A HA 0.649 4.969 4.320 0.001 0.000 0.292 90 A C -1.158 175.669 177.584 -1.261 0.000 1.139 90 A CA -0.347 51.005 52.037 -1.141 0.000 0.665 90 A CB 0.325 18.983 19.000 -0.570 0.000 1.285 90 A HN 0.024 nan 8.150 nan 0.000 0.433 91 A N -0.125 121.851 122.820 -1.407 0.000 2.545 91 A HA 0.477 4.798 4.320 0.001 0.000 0.253 91 A C 1.553 178.985 177.584 -0.253 0.000 1.074 91 A CA 1.061 52.622 52.037 -0.794 0.000 0.760 91 A CB -1.235 17.500 19.000 -0.442 0.000 1.005 91 A HN 2.780 nan 8.150 nan 0.000 0.506 92 G N 2.231 111.023 108.800 -0.013 0.000 2.361 92 G HA2 -0.295 3.665 3.960 0.001 0.000 0.294 92 G HA3 -0.295 3.665 3.960 0.001 0.000 0.294 92 G C 0.612 175.522 174.900 0.016 0.000 1.004 92 G CA 0.814 45.948 45.100 0.057 0.000 0.870 92 G HN 1.580 nan 8.290 nan 0.000 0.510 93 I N -2.175 118.391 120.570 -0.006 0.000 2.522 93 I HA 0.387 4.558 4.170 0.001 0.000 0.240 93 I C 1.438 177.585 176.117 0.050 0.000 1.078 93 I CA 0.891 62.190 61.300 -0.001 0.000 1.422 93 I CB -1.044 36.929 38.000 -0.044 0.000 1.188 93 I HN 0.760 nan 8.210 nan 0.000 0.442 94 I N 2.512 123.138 120.570 0.093 0.000 6.513 94 I HA -0.213 3.957 4.170 0.001 0.000 0.126 94 I C 0.004 176.187 176.117 0.110 0.000 1.826 94 I CA 0.232 61.606 61.300 0.122 0.000 2.037 94 I CB -1.489 36.570 38.000 0.098 0.000 3.500 94 I HN 0.594 nan 8.210 nan 0.000 0.169 95 N N 3.924 122.705 118.700 0.135 0.000 2.406 95 N HA 0.059 4.800 4.740 0.001 0.000 0.265 95 N C 1.166 176.758 175.510 0.137 0.000 1.203 95 N CA -0.170 52.953 53.050 0.123 0.000 0.945 95 N CB 0.811 39.378 38.487 0.133 0.000 1.165 95 N HN 0.521 nan 8.380 nan 0.000 0.485 96 E N 3.152 123.415 120.200 0.105 0.000 2.204 96 E HA -0.217 4.133 4.350 0.001 0.000 0.195 96 E C 1.314 177.981 176.600 0.112 0.000 0.990 96 E CA 1.429 57.890 56.400 0.102 0.000 0.821 96 E CB 0.095 29.839 29.700 0.074 0.000 0.750 96 E HN 0.717 nan 8.360 nan 0.000 0.477 97 E N -1.135 119.130 120.200 0.108 0.000 2.204 97 E HA -0.098 4.253 4.350 0.001 0.000 0.194 97 E C 1.779 178.468 176.600 0.148 0.000 0.989 97 E CA 0.836 57.300 56.400 0.107 0.000 0.824 97 E CB -0.203 29.557 29.700 0.100 0.000 0.756 97 E HN 0.423 nan 8.360 nan 0.000 0.477 98 G N 0.861 109.775 108.800 0.190 0.000 2.395 98 G HA2 -0.189 3.772 3.960 0.001 0.000 0.214 98 G HA3 -0.189 3.772 3.960 0.001 0.000 0.214 98 G C 1.537 176.655 174.900 0.363 0.000 1.177 98 G CA 0.135 45.399 45.100 0.274 0.000 0.794 98 G HN 0.132 nan 8.290 nan 0.000 0.532 99 L N 0.126 121.554 121.223 0.341 0.000 2.042 99 L HA -0.047 4.293 4.340 0.001 0.000 0.210 99 L C 2.915 179.977 176.870 0.321 0.000 1.076 99 L CA 0.619 55.707 54.840 0.413 0.000 0.749 99 L CB -0.440 41.776 42.059 0.261 0.000 0.893 99 L HN 0.187 nan 8.230 nan 0.000 0.432 100 L N -1.190 120.118 121.223 0.142 0.000 2.079 100 L HA -0.274 4.066 4.340 0.001 0.000 0.210 100 L C 2.586 179.281 176.870 -0.292 0.000 1.081 100 L CA 1.261 56.062 54.840 -0.065 0.000 0.752 100 L CB -0.618 41.367 42.059 -0.122 0.000 0.896 100 L HN 0.211 nan 8.230 nan 0.000 0.433 101 F N 0.063 119.838 119.950 -0.292 0.000 2.102 101 F HA -0.272 4.255 4.527 0.001 0.000 0.298 101 F C 2.314 177.810 175.800 -0.506 0.000 1.105 101 F CA 1.483 59.199 58.000 -0.474 0.000 1.239 101 F CB -0.586 38.186 39.000 -0.380 0.000 0.991 101 F HN -0.057 nan 8.300 nan 0.000 0.474 102 Y N 0.843 120.912 120.300 -0.385 0.000 2.163 102 Y HA -0.152 4.398 4.550 0.001 0.000 0.288 102 Y C 2.683 178.343 175.900 -0.401 0.000 1.136 102 Y CA 1.676 59.473 58.100 -0.505 0.000 1.147 102 Y CB -1.234 37.144 38.460 -0.136 0.000 0.987 102 Y HN 0.267 nan 8.280 nan 0.000 0.509 103 E N -0.330 119.919 120.200 0.082 0.000 2.065 103 E HA -0.299 4.052 4.350 0.001 0.000 0.201 103 E C 1.885 178.557 176.600 0.121 0.000 1.016 103 E CA 1.998 58.539 56.400 0.234 0.000 0.818 103 E CB -0.385 29.561 29.700 0.410 0.000 0.749 103 E HN 0.667 nan 8.360 nan 0.000 0.453 104 H N -0.386 118.623 119.070 -0.101 0.000 2.319 104 H HA -0.164 4.393 4.556 0.001 0.000 0.299 104 H C 2.376 177.615 175.328 -0.149 0.000 1.092 104 H CA 0.950 56.950 56.048 -0.081 0.000 1.302 104 H CB -0.067 29.662 29.762 -0.056 0.000 1.373 104 H HN 0.217 nan 8.280 nan 0.000 0.497 105 L N 1.223 122.196 121.223 -0.417 0.000 2.081 105 L HA -0.189 4.151 4.340 0.001 0.000 0.212 105 L C 2.063 178.816 176.870 -0.196 0.000 1.080 105 L CA 1.407 55.966 54.840 -0.468 0.000 0.754 105 L CB -0.633 40.908 42.059 -0.862 0.000 0.893 105 L HN 0.237 nan 8.230 nan 0.000 0.433 106 L N -0.896 120.220 121.223 -0.179 0.000 2.109 106 L HA -0.160 4.180 4.340 0.001 0.000 0.207 106 L C 2.223 179.096 176.870 0.004 0.000 1.086 106 L CA 1.044 55.832 54.840 -0.086 0.000 0.760 106 L CB -0.725 41.276 42.059 -0.097 0.000 0.910 106 L HN 0.294 nan 8.230 nan 0.000 0.437 107 D N -0.182 120.241 120.400 0.037 0.000 2.117 107 D HA -0.210 4.431 4.640 0.001 0.000 0.197 107 D C 2.059 178.380 176.300 0.036 0.000 0.987 107 D CA 1.104 55.132 54.000 0.047 0.000 0.829 107 D CB 0.019 40.846 40.800 0.045 0.000 0.961 107 D HN 0.176 nan 8.370 nan 0.000 0.460 108 E N 0.584 120.820 120.200 0.060 0.000 2.077 108 E HA -0.067 4.283 4.350 0.001 0.000 0.193 108 E C 2.271 178.881 176.600 0.016 0.000 0.989 108 E CA 0.384 56.810 56.400 0.044 0.000 0.800 108 E CB -0.295 29.475 29.700 0.116 0.000 0.746 108 E HN 0.299 nan 8.360 nan 0.000 0.452 109 I N 0.723 121.303 120.570 0.016 0.000 2.099 109 I HA -0.306 3.864 4.170 0.001 0.000 0.239 109 I C 2.098 178.232 176.117 0.028 0.000 1.066 109 I CA 1.640 62.952 61.300 0.020 0.000 1.324 109 I CB -0.368 37.658 38.000 0.044 0.000 1.037 109 I HN 0.173 nan 8.210 nan 0.000 0.401 110 E N 0.451 120.671 120.200 0.033 0.000 2.153 110 E HA -0.223 4.128 4.350 0.001 0.000 0.194 110 E C 2.117 178.731 176.600 0.023 0.000 0.988 110 E CA 0.953 57.374 56.400 0.036 0.000 0.811 110 E CB -0.163 29.563 29.700 0.043 0.000 0.746 110 E HN 0.299 nan 8.360 nan 0.000 0.466 111 L N 0.447 121.679 121.223 0.015 0.000 2.191 111 L HA -0.112 4.229 4.340 0.001 0.000 0.212 111 L C 2.035 178.905 176.870 0.000 0.000 1.103 111 L CA 1.375 56.218 54.840 0.005 0.000 0.769 111 L CB -0.244 41.812 42.059 -0.006 0.000 0.908 111 L HN 0.076 nan 8.230 nan 0.000 0.438 112 A N -1.535 121.285 122.820 0.000 0.000 2.308 112 A HA 0.481 4.802 4.320 0.001 0.000 0.217 112 A C 1.525 179.113 177.584 0.007 0.000 1.216 112 A CA 0.448 52.484 52.037 -0.002 0.000 0.864 112 A CB -0.490 18.503 19.000 -0.012 0.000 0.902 112 A HN 0.438 nan 8.150 nan 0.000 0.499 113 G N -0.844 107.964 108.800 0.013 0.000 2.225 113 G HA2 -0.171 3.790 3.960 0.001 0.000 0.264 113 G HA3 -0.171 3.790 3.960 0.001 0.000 0.264 113 G C -0.249 174.658 174.900 0.012 0.000 1.060 113 G CA 0.418 45.527 45.100 0.015 0.000 0.833 113 G HN 0.367 nan 8.290 nan 0.000 0.498 114 L N -0.445 120.791 121.223 0.021 0.000 2.352 114 L HA 0.740 5.080 4.340 0.001 0.000 0.269 114 L C 0.748 177.639 176.870 0.034 0.000 1.034 114 L CA -0.978 53.876 54.840 0.023 0.000 0.806 114 L CB 1.594 43.685 42.059 0.053 0.000 1.244 114 L HN 0.167 nan 8.230 nan 0.000 0.447 115 I N 4.373 124.939 120.570 -0.006 0.000 2.328 115 I HA 0.318 4.489 4.170 0.001 0.000 0.287 115 I C -2.133 174.106 176.117 0.203 0.000 1.012 115 I CA -1.711 59.624 61.300 0.057 0.000 1.195 115 I CB 1.548 39.494 38.000 -0.090 0.000 1.350 115 I HN 0.374 nan 8.210 nan 0.000 0.464 116 P HA 0.234 nan 4.420 nan 0.000 0.276 116 P C -1.051 176.351 177.300 0.170 0.000 1.244 116 P CA -0.638 62.614 63.100 0.254 0.000 0.801 116 P CB 1.808 33.669 31.700 0.269 0.000 1.006 117 M N 3.169 122.763 119.600 -0.009 0.000 2.122 117 M HA 0.325 4.806 4.480 0.001 0.000 0.269 117 M C -1.735 174.245 176.300 -0.535 0.000 0.954 117 M CA -0.936 54.271 55.300 -0.155 0.000 0.998 117 M CB 1.186 33.678 32.600 -0.179 0.000 1.755 117 M HN 0.257 nan 8.290 nan 0.000 0.459 118 L N 5.140 125.981 121.223 -0.636 0.000 2.265 118 L HA 0.532 4.873 4.340 0.001 0.000 0.288 118 L C -0.680 175.937 176.870 -0.422 0.000 1.058 118 L CA 0.024 54.340 54.840 -0.874 0.000 0.809 118 L CB 1.420 43.016 42.059 -0.771 0.000 1.179 118 L HN 0.690 nan 8.230 nan 0.000 0.429 119 T N 6.271 120.585 114.554 -0.400 0.000 2.733 119 T HA 0.256 4.607 4.350 0.001 0.000 0.294 119 T C 1.443 176.168 174.700 0.042 0.000 0.956 119 T CA -0.459 61.587 62.100 -0.090 0.000 0.987 119 T CB 1.256 70.099 68.868 -0.040 0.000 0.920 119 T HN 0.567 nan 8.240 nan 0.000 0.470 120 L N 1.965 123.298 121.223 0.184 0.000 1.994 120 L HA -0.004 4.336 4.340 0.001 0.000 0.208 120 L C 0.498 177.708 176.870 0.568 0.000 1.071 120 L CA 1.363 56.380 54.840 0.294 0.000 0.745 120 L CB -0.109 42.125 42.059 0.292 0.000 0.892 120 L HN 0.601 nan 8.230 nan 0.000 0.431 121 Y N -0.710 119.845 120.300 0.425 0.000 2.326 121 Y HA 0.302 4.852 4.550 0.001 0.000 0.331 121 Y C -0.224 175.882 175.900 0.343 0.000 0.962 121 Y CA -1.014 57.385 58.100 0.498 0.000 1.167 121 Y CB 0.517 39.337 38.460 0.600 0.000 1.148 121 Y HN 0.003 nan 8.280 nan 0.000 0.463 122 H N 7.336 126.226 119.070 -0.301 0.000 2.551 122 H HA 0.143 4.699 4.556 0.001 0.000 0.238 122 H C -0.593 174.408 175.328 -0.545 0.000 1.345 122 H CA -0.093 55.682 56.048 -0.454 0.000 1.105 122 H CB -0.121 29.479 29.762 -0.271 0.000 1.805 122 H HN 0.992 nan 8.280 nan 0.000 0.553 123 W N 0.155 120.899 121.300 -0.926 0.000 1.839 123 W HA -0.234 4.426 4.660 0.001 0.000 0.248 123 W C 0.040 176.526 176.519 -0.055 0.000 0.999 123 W CA 0.849 57.892 57.345 -0.503 0.000 0.444 123 W CB -2.239 27.013 29.460 -0.346 0.000 2.008 123 W HN 0.529 nan 8.180 nan 0.000 1.324 124 D N 1.221 121.711 120.400 0.151 0.000 2.713 124 D HA 0.382 5.022 4.640 0.001 0.000 0.229 124 D C 0.244 176.724 176.300 0.300 0.000 1.136 124 D CA -0.280 53.887 54.000 0.279 0.000 1.010 124 D CB -0.372 40.568 40.800 0.233 0.000 1.084 124 D HN 0.116 nan 8.370 nan 0.000 0.495 125 L N 1.290 122.714 121.223 0.336 0.000 2.410 125 L HA 0.287 4.627 4.340 0.001 0.000 0.273 125 L C -2.416 174.243 176.870 -0.352 0.000 1.152 125 L CA -1.411 53.421 54.840 -0.013 0.000 0.855 125 L CB 0.424 42.410 42.059 -0.122 0.000 1.129 125 L HN -0.023 nan 8.230 nan 0.000 0.463 126 P HA -0.023 nan 4.420 nan 0.000 0.264 126 P C -0.281 176.645 177.300 -0.623 0.000 1.183 126 P CA 0.094 62.806 63.100 -0.646 0.000 0.763 126 P CB 0.626 31.686 31.700 -1.066 0.000 0.807 127 Q N 4.737 124.349 119.800 -0.314 0.000 2.084 127 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 127 Q C 1.647 177.506 176.000 -0.235 0.000 0.978 127 Q CA 1.927 57.592 55.803 -0.231 0.000 0.844 127 Q CB -0.801 27.885 28.738 -0.086 0.000 0.898 127 Q HN 0.679 nan 8.270 nan 0.000 0.426 128 W N -0.262 120.915 121.300 -0.205 0.000 2.359 128 W HA -0.144 4.517 4.660 0.001 0.000 0.275 128 W C 1.135 177.497 176.519 -0.262 0.000 1.217 128 W CA 0.648 57.874 57.345 -0.197 0.000 1.196 128 W CB -0.677 28.678 29.460 -0.175 0.000 1.129 128 W HN 0.171 nan 8.180 nan 0.000 0.566 129 I N 0.993 120.934 120.570 -1.049 0.000 2.480 129 I HA -0.200 3.971 4.170 0.001 0.000 0.251 129 I C 2.601 178.371 176.117 -0.579 0.000 1.124 129 I CA 1.702 62.348 61.300 -1.090 0.000 1.444 129 I CB -0.463 36.579 38.000 -1.595 0.000 1.098 129 I HN -0.108 nan 8.210 nan 0.000 0.428 130 E N 1.524 121.430 120.200 -0.490 0.000 2.204 130 E HA -0.234 4.117 4.350 0.001 0.000 0.195 130 E C 1.569 178.070 176.600 -0.165 0.000 0.990 130 E CA 1.444 57.660 56.400 -0.307 0.000 0.821 130 E CB -0.144 29.385 29.700 -0.285 0.000 0.750 130 E HN 0.359 nan 8.360 nan 0.000 0.477 131 D N 0.526 120.847 120.400 -0.133 0.000 2.178 131 D HA -0.136 4.504 4.640 0.001 0.000 0.202 131 D C 1.223 177.512 176.300 -0.019 0.000 0.974 131 D CA 0.923 54.898 54.000 -0.041 0.000 0.841 131 D CB -0.075 40.728 40.800 0.005 0.000 0.953 131 D HN 0.458 nan 8.370 nan 0.000 0.478 132 E N -0.483 119.692 120.200 -0.042 0.000 2.482 132 E HA 0.130 4.481 4.350 0.001 0.000 0.196 132 E C 1.153 177.744 176.600 -0.015 0.000 1.047 132 E CA 0.380 56.781 56.400 0.001 0.000 0.869 132 E CB 0.470 30.190 29.700 0.033 0.000 0.836 132 E HN 0.335 nan 8.360 nan 0.000 0.520 133 G N -0.004 108.768 108.800 -0.046 0.000 2.260 133 G HA2 -0.157 3.804 3.960 0.001 0.000 0.179 133 G HA3 -0.157 3.804 3.960 0.001 0.000 0.179 133 G C 0.732 175.596 174.900 -0.061 0.000 1.002 133 G CA -0.229 44.863 45.100 -0.014 0.000 0.677 133 G HN 0.612 nan 8.290 nan 0.000 0.486 134 G N -0.195 108.492 108.800 -0.187 0.000 2.594 134 G HA2 -0.347 3.613 3.960 0.001 0.000 0.297 134 G HA3 -0.347 3.613 3.960 0.001 0.000 0.297 134 G C 0.954 175.677 174.900 -0.295 0.000 1.273 134 G CA 1.002 45.908 45.100 -0.323 0.000 0.974 134 G HN 0.989 nan 8.290 nan 0.000 0.552 135 W N 1.035 122.275 121.300 -0.099 0.000 2.468 135 W HA 0.083 4.743 4.660 0.001 0.000 0.262 135 W C 3.037 179.421 176.519 -0.224 0.000 1.241 135 W CA 1.637 58.869 57.345 -0.189 0.000 1.232 135 W CB -0.253 29.052 29.460 -0.259 0.000 1.124 135 W HN 0.789 nan 8.180 nan 0.000 0.597 136 T N -2.368 112.087 114.554 -0.166 0.000 3.085 136 T HA -0.051 4.299 4.350 0.001 0.000 0.263 136 T C 0.786 175.565 174.700 0.132 0.000 1.127 136 T CA 0.529 62.544 62.100 -0.142 0.000 1.103 136 T CB -0.059 68.712 68.868 -0.162 0.000 0.921 136 T HN -0.182 nan 8.240 nan 0.000 0.510 137 Q N 1.151 121.045 119.800 0.157 0.000 2.314 137 Q HA 0.411 4.751 4.340 0.001 0.000 0.259 137 Q C 0.891 176.891 176.000 -0.000 0.000 0.951 137 Q CA -0.352 55.525 55.803 0.124 0.000 0.909 137 Q CB 1.770 30.530 28.738 0.036 0.000 1.236 137 Q HN 0.360 nan 8.270 nan 0.000 0.444 138 R N 2.170 122.592 120.500 -0.131 0.000 2.127 138 R HA -0.220 4.120 4.340 0.001 0.000 0.238 138 R C 1.420 177.590 176.300 -0.216 0.000 1.134 138 R CA 1.833 57.633 56.100 -0.499 0.000 0.975 138 R CB 0.318 30.500 30.300 -0.197 0.000 0.865 138 R HN 0.707 nan 8.270 nan 0.000 0.447 139 E N -0.706 119.442 120.200 -0.085 0.000 2.267 139 E HA -0.152 4.198 4.350 0.001 0.000 0.197 139 E C 1.171 177.752 176.600 -0.032 0.000 0.998 139 E CA 1.662 58.027 56.400 -0.057 0.000 0.830 139 E CB 0.087 29.780 29.700 -0.012 0.000 0.751 139 E HN 0.275 nan 8.360 nan 0.000 0.491 140 T N 0.518 115.073 114.554 0.001 0.000 2.881 140 T HA -0.093 4.257 4.350 0.001 0.000 0.270 140 T C 1.669 176.450 174.700 0.135 0.000 1.068 140 T CA 1.035 63.157 62.100 0.037 0.000 1.131 140 T CB -0.126 68.598 68.868 -0.239 0.000 0.871 140 T HN 0.228 nan 8.240 nan 0.000 0.479 141 I N 0.861 121.487 120.570 0.094 0.000 2.286 141 I HA -0.169 4.002 4.170 0.001 0.000 0.248 141 I C 2.787 179.033 176.117 0.214 0.000 1.115 141 I CA 0.985 62.397 61.300 0.186 0.000 1.392 141 I CB -0.267 37.765 38.000 0.054 0.000 1.065 141 I HN 0.160 nan 8.210 nan 0.000 0.418 142 Q N -0.097 119.754 119.800 0.085 0.000 2.119 142 Q HA -0.174 4.167 4.340 0.001 0.000 0.201 142 Q C 2.194 178.274 176.000 0.132 0.000 0.972 142 Q CA 1.310 57.143 55.803 0.050 0.000 0.847 142 Q CB -0.453 28.245 28.738 -0.066 0.000 0.903 142 Q HN 0.595 nan 8.270 nan 0.000 0.433 143 H N -0.733 118.483 119.070 0.244 0.000 2.387 143 H HA -0.128 4.429 4.556 0.001 0.000 0.299 143 H C 1.829 177.458 175.328 0.502 0.000 1.099 143 H CA 1.096 57.368 56.048 0.375 0.000 1.315 143 H CB -0.400 29.548 29.762 0.311 0.000 1.380 143 H HN 0.211 nan 8.280 nan 0.000 0.513 144 F N 1.764 121.981 119.950 0.444 0.000 2.146 144 F HA -0.102 4.426 4.527 0.001 0.000 0.298 144 F C 2.543 178.375 175.800 0.054 0.000 1.096 144 F CA 1.387 59.496 58.000 0.181 0.000 1.275 144 F CB -0.091 39.050 39.000 0.235 0.000 1.008 144 F HN -0.092 nan 8.300 nan 0.000 0.480 145 K N -0.357 120.118 120.400 0.125 0.000 2.044 145 K HA -0.196 4.124 4.320 0.001 0.000 0.210 145 K C 1.982 178.516 176.600 -0.111 0.000 1.049 145 K CA 2.193 58.464 56.287 -0.026 0.000 0.927 145 K CB -0.469 32.062 32.500 0.053 0.000 0.713 145 K HN 0.271 nan 8.250 nan 0.000 0.443 146 T N 0.140 114.705 114.554 0.019 0.000 2.652 146 T HA -0.218 4.132 4.350 0.001 0.000 0.267 146 T C 1.486 176.186 174.700 0.000 0.000 1.039 146 T CA 1.718 63.851 62.100 0.055 0.000 1.153 146 T CB -0.529 68.460 68.868 0.202 0.000 0.863 146 T HN 0.380 nan 8.240 nan 0.000 0.428 147 Y N 2.282 122.458 120.300 -0.206 0.000 2.145 147 Y HA -0.002 4.549 4.550 0.001 0.000 0.286 147 Y C 2.499 178.119 175.900 -0.467 0.000 1.145 147 Y CA 0.835 58.697 58.100 -0.396 0.000 1.148 147 Y CB -1.037 36.849 38.460 -0.957 0.000 0.981 147 Y HN 0.159 nan 8.280 nan 0.000 0.507 148 A N -0.766 121.454 122.820 -1.000 0.000 1.969 148 A HA -0.123 4.197 4.320 0.001 0.000 0.218 148 A C 2.460 179.734 177.584 -0.518 0.000 1.169 148 A CA 1.741 53.198 52.037 -0.966 0.000 0.635 148 A CB -1.106 17.286 19.000 -1.013 0.000 0.810 148 A HN 0.505 nan 8.150 nan 0.000 0.445 149 S N -0.523 114.966 115.700 -0.353 0.000 2.355 149 S HA -0.123 4.347 4.470 0.001 0.000 0.222 149 S C 1.925 176.419 174.600 -0.176 0.000 1.031 149 S CA 1.429 59.494 58.200 -0.225 0.000 0.993 149 S CB -0.390 62.724 63.200 -0.144 0.000 0.859 149 S HN 0.352 nan 8.310 nan 0.000 0.453 150 V N 2.468 122.298 119.914 -0.140 0.000 2.332 150 V HA -0.164 3.956 4.120 0.001 0.000 0.248 150 V C 2.174 178.211 176.094 -0.095 0.000 1.055 150 V CA 1.256 63.507 62.300 -0.082 0.000 1.038 150 V CB -0.601 31.223 31.823 0.001 0.000 0.651 150 V HN 0.431 nan 8.190 nan 0.000 0.450 151 I N -0.447 120.059 120.570 -0.105 0.000 2.226 151 I HA -0.236 3.934 4.170 0.001 0.000 0.245 151 I C 2.374 178.591 176.117 0.168 0.000 1.100 151 I CA 1.964 63.301 61.300 0.062 0.000 1.374 151 I CB -0.865 37.111 38.000 -0.041 0.000 1.057 151 I HN 0.338 nan 8.210 nan 0.000 0.413 152 M N -0.315 119.264 119.600 -0.035 0.000 2.349 152 M HA -0.136 4.345 4.480 0.001 0.000 0.266 152 M C 1.550 177.840 176.300 -0.017 0.000 1.076 152 M CA 1.212 56.475 55.300 -0.062 0.000 1.126 152 M CB -0.397 31.973 32.600 -0.383 0.000 1.392 152 M HN 0.096 nan 8.290 nan 0.000 0.440 153 D N 0.237 120.587 120.400 -0.083 0.000 2.137 153 D HA -0.092 4.549 4.640 0.001 0.000 0.202 153 D C 2.036 178.260 176.300 -0.127 0.000 0.970 153 D CA 1.051 54.998 54.000 -0.088 0.000 0.837 153 D CB -0.206 40.537 40.800 -0.095 0.000 0.981 153 D HN 0.086 nan 8.370 nan 0.000 0.475 154 R N -0.586 119.755 120.500 -0.266 0.000 2.148 154 R HA 0.047 4.388 4.340 0.001 0.000 0.223 154 R C 0.695 176.555 176.300 -0.734 0.000 1.088 154 R CA 0.977 56.733 56.100 -0.573 0.000 0.985 154 R CB -0.197 29.577 30.300 -0.876 0.000 0.880 154 R HN 0.179 nan 8.270 nan 0.000 0.451 155 F N -3.444 116.605 119.950 0.165 0.000 2.270 155 F HA 0.396 4.924 4.527 0.001 0.000 0.188 155 F C 1.970 177.923 175.800 0.255 0.000 1.376 155 F CA -0.295 57.819 58.000 0.190 0.000 1.212 155 F CB -0.582 38.531 39.000 0.189 0.000 1.917 155 F HN 0.007 nan 8.300 nan 0.000 0.156 156 G N 0.243 109.449 108.800 0.677 0.000 3.163 156 G HA2 -0.448 3.513 3.960 0.001 0.000 0.227 156 G HA3 -0.448 3.513 3.960 0.001 0.000 0.227 156 G C 1.173 176.311 174.900 0.397 0.000 1.300 156 G CA 1.011 46.538 45.100 0.711 0.000 0.867 156 G HN 0.553 nan 8.290 nan 0.000 0.533 157 E N 1.256 121.611 120.200 0.257 0.000 2.208 157 E HA -0.078 4.272 4.350 0.001 0.000 0.193 157 E C 2.434 179.130 176.600 0.158 0.000 0.988 157 E CA 1.187 57.689 56.400 0.170 0.000 0.828 157 E CB -0.102 29.671 29.700 0.123 0.000 0.763 157 E HN 0.720 nan 8.360 nan 0.000 0.478 158 R N 0.011 120.621 120.500 0.184 0.000 2.362 158 R HA 0.182 4.522 4.340 0.001 0.000 0.227 158 R C -0.016 176.324 176.300 0.067 0.000 0.905 158 R CA -0.237 55.940 56.100 0.129 0.000 1.067 158 R CB 0.408 30.794 30.300 0.142 0.000 1.078 158 R HN 0.034 nan 8.270 nan 0.000 0.516 159 I N 3.371 123.958 120.570 0.029 0.000 2.291 159 I HA 0.135 4.305 4.170 0.001 0.000 0.290 159 I C 0.076 176.092 176.117 -0.168 0.000 1.050 159 I CA -0.793 60.370 61.300 -0.227 0.000 1.245 159 I CB 0.843 38.348 38.000 -0.825 0.000 1.405 159 I HN 0.016 nan 8.210 nan 0.000 0.478 160 N N 4.888 123.546 118.700 -0.070 0.000 2.270 160 N HA -0.093 4.648 4.740 0.001 0.000 0.181 160 N C -0.597 174.686 175.510 -0.379 0.000 1.016 160 N CA 1.119 54.100 53.050 -0.116 0.000 0.870 160 N CB 0.050 38.592 38.487 0.092 0.000 0.979 160 N HN 0.512 nan 8.380 nan 0.000 0.431 161 W N -0.607 120.597 121.300 -0.160 0.000 2.781 161 W HA 0.441 5.101 4.660 0.001 0.000 0.333 161 W C -1.386 174.975 176.519 -0.262 0.000 1.047 161 W CA -0.789 56.503 57.345 -0.089 0.000 1.236 161 W CB 0.448 29.874 29.460 -0.056 0.000 1.394 161 W HN -0.132 nan 8.180 nan 0.000 0.466 162 W N 3.295 124.770 121.300 0.293 0.000 2.329 162 W HA 0.342 5.003 4.660 0.001 0.000 0.312 162 W C -0.003 176.627 176.519 0.186 0.000 1.054 162 W CA -0.524 56.909 57.345 0.147 0.000 1.245 162 W CB 1.069 30.544 29.460 0.025 0.000 1.255 162 W HN 0.121 nan 8.180 nan 0.000 0.436 163 N N 1.605 120.484 118.700 0.299 0.000 2.444 163 N HA 0.195 4.936 4.740 0.001 0.000 0.262 163 N C 0.918 176.548 175.510 0.200 0.000 0.974 163 N CA -0.008 53.173 53.050 0.219 0.000 0.933 163 N CB 1.298 39.841 38.487 0.093 0.000 1.137 163 N HN 0.439 nan 8.380 nan 0.000 0.498 164 T N 1.565 116.237 114.554 0.198 0.000 2.671 164 T HA 0.150 4.500 4.350 0.001 0.000 0.250 164 T C 0.817 175.666 174.700 0.250 0.000 1.068 164 T CA 0.700 62.952 62.100 0.252 0.000 1.177 164 T CB 0.002 69.053 68.868 0.305 0.000 0.876 164 T HN 0.275 nan 8.240 nan 0.000 0.405 165 I N 2.487 123.149 120.570 0.153 0.000 2.474 165 I HA 0.435 4.605 4.170 0.001 0.000 0.294 165 I C -0.447 175.699 176.117 0.047 0.000 1.005 165 I CA -1.376 60.008 61.300 0.141 0.000 1.113 165 I CB 1.357 39.378 38.000 0.034 0.000 1.289 165 I HN 0.470 nan 8.210 nan 0.000 0.436 166 N N 6.385 125.104 118.700 0.031 0.000 2.469 166 N HA 0.119 4.859 4.740 0.001 0.000 0.253 166 N C -0.742 174.793 175.510 0.041 0.000 0.970 166 N CA 0.014 52.990 53.050 -0.122 0.000 0.940 166 N CB 0.876 39.056 38.487 -0.511 0.000 1.128 166 N HN 0.581 nan 8.380 nan 0.000 0.503 167 E N 1.883 122.083 120.200 -0.000 0.000 2.613 167 E HA -0.146 4.204 4.350 0.001 0.000 0.161 167 E C -1.987 174.541 176.600 -0.120 0.000 1.664 167 E CA -0.215 56.185 56.400 0.001 0.000 0.661 167 E CB -0.552 29.272 29.700 0.207 0.000 1.098 167 E HN 0.572 nan 8.360 nan 0.000 0.364 168 P HA -0.223 nan 4.420 nan 0.000 0.218 168 P C 1.115 178.065 177.300 -0.584 0.000 1.148 168 P CA 1.179 64.069 63.100 -0.350 0.000 0.822 168 P CB -0.020 31.541 31.700 -0.231 0.000 0.784 169 Y N 0.222 119.834 120.300 -1.146 0.000 2.053 169 Y HA -0.340 4.210 4.550 0.001 0.000 0.277 169 Y C 2.291 177.863 175.900 -0.547 0.000 1.159 169 Y CA 1.701 59.197 58.100 -1.007 0.000 1.125 169 Y CB -1.222 36.725 38.460 -0.854 0.000 0.969 169 Y HN -0.056 nan 8.280 nan 0.000 0.492 170 C N 0.681 119.642 119.300 -0.566 0.000 2.413 170 C HA -0.177 4.284 4.460 0.001 0.000 0.276 170 C C 3.087 177.551 174.990 -0.878 0.000 1.236 170 C CA 1.410 59.944 59.018 -0.808 0.000 1.735 170 C CB -1.924 25.292 27.740 -0.874 0.000 2.031 170 C HN 0.762 nan 8.230 nan 0.000 0.474 171 A N 0.793 123.122 122.820 -0.818 0.000 2.019 171 A HA -0.127 4.194 4.320 0.001 0.000 0.219 171 A C 2.215 179.585 177.584 -0.358 0.000 1.164 171 A CA 2.395 54.086 52.037 -0.576 0.000 0.644 171 A CB -0.495 18.314 19.000 -0.318 0.000 0.805 171 A HN 0.741 nan 8.150 nan 0.000 0.449 172 S N -0.890 114.583 115.700 -0.377 0.000 2.433 172 S HA 0.070 4.540 4.470 0.001 0.000 0.216 172 S C 1.681 176.073 174.600 -0.347 0.000 1.031 172 S CA 0.820 58.875 58.200 -0.242 0.000 0.931 172 S CB -0.684 62.425 63.200 -0.152 0.000 0.875 172 S HN 0.162 nan 8.310 nan 0.000 0.553 173 I N 2.609 122.874 120.570 -0.508 0.000 2.179 173 I HA 0.002 4.173 4.170 0.001 0.000 0.242 173 I C 2.367 178.120 176.117 -0.606 0.000 1.088 173 I CA 1.150 62.105 61.300 -0.574 0.000 1.357 173 I CB -0.644 36.887 38.000 -0.782 0.000 1.051 173 I HN 0.308 nan 8.210 nan 0.000 0.409 174 L N -0.834 119.963 121.223 -0.710 0.000 2.179 174 L HA 0.018 4.358 4.340 0.001 0.000 0.208 174 L C 2.456 178.980 176.870 -0.577 0.000 1.096 174 L CA 1.172 55.624 54.840 -0.646 0.000 0.779 174 L CB -1.173 40.342 42.059 -0.908 0.000 0.922 174 L HN 0.329 nan 8.230 nan 0.000 0.443 175 G N -1.188 107.262 108.800 -0.582 0.000 2.430 175 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 175 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 175 G C 1.126 175.538 174.900 -0.814 0.000 1.146 175 G CA 0.476 45.163 45.100 -0.689 0.000 0.793 175 G HN 0.322 nan 8.290 nan 0.000 0.537 176 Y N -0.743 119.259 120.300 -0.496 0.000 2.423 176 Y HA 0.300 4.851 4.550 0.001 0.000 0.257 176 Y C 2.537 178.081 175.900 -0.594 0.000 1.087 176 Y CA 0.096 57.925 58.100 -0.452 0.000 1.258 176 Y CB 0.655 38.876 38.460 -0.398 0.000 1.237 176 Y HN 0.161 nan 8.280 nan 0.000 0.517 177 G N -0.457 107.941 108.800 -0.670 0.000 2.570 177 G HA2 -0.099 3.861 3.960 0.001 0.000 0.209 177 G HA3 -0.099 3.861 3.960 0.001 0.000 0.209 177 G C 1.592 175.785 174.900 -1.178 0.000 1.168 177 G CA 1.137 45.446 45.100 -1.320 0.000 0.831 177 G HN 0.315 nan 8.290 nan 0.000 0.564 178 T N -2.777 111.350 114.554 -0.712 0.000 3.044 178 T HA 0.371 4.721 4.350 0.001 0.000 0.250 178 T C 1.944 176.472 174.700 -0.287 0.000 1.081 178 T CA 1.057 62.917 62.100 -0.401 0.000 1.040 178 T CB 0.283 69.028 68.868 -0.205 0.000 0.962 178 T HN 1.385 nan 8.240 nan 0.000 0.506 179 G N 1.645 110.250 108.800 -0.324 0.000 2.184 179 G HA2 -0.311 3.650 3.960 0.001 0.000 0.264 179 G HA3 -0.311 3.650 3.960 0.001 0.000 0.264 179 G C 0.633 175.487 174.900 -0.076 0.000 0.975 179 G CA 0.520 45.498 45.100 -0.203 0.000 0.642 179 G HN 0.596 nan 8.290 nan 0.000 0.536 180 E N -0.573 119.554 120.200 -0.122 0.000 2.274 180 E HA 0.057 4.407 4.350 0.001 0.000 0.194 180 E C 0.964 177.702 176.600 0.230 0.000 0.996 180 E CA 0.533 56.957 56.400 0.040 0.000 0.840 180 E CB 0.097 29.754 29.700 -0.073 0.000 0.772 180 E HN 0.806 nan 8.360 nan 0.000 0.491 181 H N -1.345 117.459 119.070 -0.444 0.000 2.834 181 H HA 0.518 5.074 4.556 0.001 0.000 0.369 181 H C -0.654 173.523 175.328 -1.918 0.000 1.174 181 H CA -1.313 54.194 56.048 -0.902 0.000 1.165 181 H CB 1.697 31.137 29.762 -0.536 0.000 1.820 181 H HN 0.030 nan 8.280 nan 0.000 0.558 182 A N 2.030 123.192 122.820 -2.763 0.000 2.483 182 A HA 0.052 4.373 4.320 0.001 0.000 0.238 182 A C -1.533 175.281 177.584 -1.284 0.000 1.070 182 A CA -0.872 49.790 52.037 -2.290 0.000 0.770 182 A CB -0.112 17.535 19.000 -2.255 0.000 1.008 182 A HN 0.591 nan 8.150 nan 0.000 0.497 183 P HA 0.066 nan 4.420 nan 0.000 0.241 183 P C 0.787 177.734 177.300 -0.589 0.000 1.191 183 P CA 1.225 63.820 63.100 -0.840 0.000 0.771 183 P CB 0.241 31.485 31.700 -0.759 0.000 0.929 184 G N -0.493 107.886 108.800 -0.702 0.000 2.141 184 G HA2 -0.167 3.793 3.960 0.001 0.000 0.195 184 G HA3 -0.167 3.793 3.960 0.001 0.000 0.195 184 G C -0.164 174.680 174.900 -0.093 0.000 1.012 184 G CA -0.456 44.509 45.100 -0.226 0.000 0.696 184 G HN 0.455 nan 8.290 nan 0.000 0.508 185 H N 0.178 119.011 119.070 -0.395 0.000 2.547 185 H HA 0.459 5.016 4.556 0.001 0.000 0.362 185 H C 0.016 175.150 175.328 -0.324 0.000 1.181 185 H CA -0.101 55.779 56.048 -0.281 0.000 1.376 185 H CB 0.913 30.561 29.762 -0.190 0.000 1.488 185 H HN 0.341 nan 8.280 nan 0.000 0.583 186 E N 2.033 122.119 120.200 -0.189 0.000 3.037 186 E HA 0.122 4.472 4.350 0.001 0.000 0.220 186 E C -0.894 175.480 176.600 -0.377 0.000 1.142 186 E CA -0.394 55.802 56.400 -0.340 0.000 0.888 186 E CB 0.545 30.097 29.700 -0.247 0.000 1.329 186 E HN 0.371 nan 8.360 nan 0.000 0.409 187 N N 1.560 119.977 118.700 -0.471 0.000 2.599 187 N HA 0.059 4.800 4.740 0.001 0.000 0.283 187 N C -0.229 174.950 175.510 -0.552 0.000 1.160 187 N CA -0.404 52.411 53.050 -0.390 0.000 0.869 187 N CB 0.552 38.935 38.487 -0.174 0.000 1.448 187 N HN 0.356 nan 8.380 nan 0.000 0.535 188 W N 2.298 123.266 121.300 -0.553 0.000 2.350 188 W HA -0.049 4.611 4.660 0.001 0.000 0.289 188 W C 2.368 178.506 176.519 -0.634 0.000 1.215 188 W CA 0.538 57.359 57.345 -0.873 0.000 1.236 188 W CB 0.194 28.846 29.460 -1.346 0.000 1.130 188 W HN 0.545 nan 8.180 nan 0.000 0.541 189 R N 1.065 121.503 120.500 -0.104 0.000 2.081 189 R HA -0.179 4.162 4.340 0.001 0.000 0.235 189 R C 1.821 178.073 176.300 -0.081 0.000 1.131 189 R CA 1.997 58.142 56.100 0.075 0.000 0.960 189 R CB -0.321 30.068 30.300 0.149 0.000 0.856 189 R HN 0.215 nan 8.270 nan 0.000 0.436 190 E N -0.138 119.959 120.200 -0.172 0.000 2.107 190 E HA -0.135 4.215 4.350 0.001 0.000 0.191 190 E C 1.977 178.322 176.600 -0.426 0.000 0.982 190 E CA 0.886 57.129 56.400 -0.263 0.000 0.809 190 E CB -0.071 29.542 29.700 -0.146 0.000 0.756 190 E HN 0.466 nan 8.360 nan 0.000 0.459 191 A N 1.182 123.732 122.820 -0.449 0.000 1.865 191 A HA -0.171 4.149 4.320 0.001 0.000 0.217 191 A C 1.961 179.264 177.584 -0.469 0.000 1.191 191 A CA 1.242 52.971 52.037 -0.514 0.000 0.623 191 A CB -0.966 17.596 19.000 -0.730 0.000 0.826 191 A HN 0.218 nan 8.150 nan 0.000 0.444 192 F N 0.180 119.956 119.950 -0.289 0.000 2.234 192 F HA -0.131 4.396 4.527 0.001 0.000 0.299 192 F C 2.717 178.120 175.800 -0.662 0.000 1.087 192 F CA 1.212 59.005 58.000 -0.346 0.000 1.340 192 F CB -0.421 38.429 39.000 -0.249 0.000 1.031 192 F HN 0.145 nan 8.300 nan 0.000 0.500 193 T N -0.168 113.990 114.554 -0.660 0.000 2.812 193 T HA -0.108 4.242 4.350 0.001 0.000 0.264 193 T C 2.272 176.474 174.700 -0.830 0.000 1.042 193 T CA 1.142 62.605 62.100 -1.061 0.000 1.140 193 T CB -0.441 68.038 68.868 -0.648 0.000 0.870 193 T HN 0.299 nan 8.240 nan 0.000 0.445 194 A N 1.409 123.872 122.820 -0.596 0.000 1.933 194 A HA 0.194 4.515 4.320 0.001 0.000 0.218 194 A C 2.584 179.980 177.584 -0.314 0.000 1.175 194 A CA 1.704 53.467 52.037 -0.457 0.000 0.628 194 A CB -0.961 17.654 19.000 -0.642 0.000 0.814 194 A HN 0.492 nan 8.150 nan 0.000 0.444 195 A N -1.216 121.486 122.820 -0.196 0.000 1.969 195 A HA -0.134 4.186 4.320 0.001 0.000 0.218 195 A C 1.990 179.645 177.584 0.119 0.000 1.169 195 A CA 2.009 54.088 52.037 0.069 0.000 0.635 195 A CB -0.702 18.470 19.000 0.287 0.000 0.810 195 A HN 0.746 nan 8.150 nan 0.000 0.445 196 H N -1.182 117.832 119.070 -0.093 0.000 2.403 196 H HA -0.001 4.555 4.556 0.001 0.000 0.298 196 H C 1.804 177.200 175.328 0.114 0.000 1.059 196 H CA 1.913 58.000 56.048 0.066 0.000 1.363 196 H CB -0.315 29.456 29.762 0.014 0.000 1.410 196 H HN 0.731 nan 8.280 nan 0.000 0.528 197 H N -0.892 118.126 119.070 -0.087 0.000 2.428 197 H HA -0.033 4.524 4.556 0.001 0.000 0.296 197 H C 2.306 177.518 175.328 -0.192 0.000 1.062 197 H CA 0.864 56.867 56.048 -0.075 0.000 1.350 197 H CB 0.394 30.226 29.762 0.116 0.000 1.403 197 H HN 0.372 nan 8.280 nan 0.000 0.533 198 I N 0.779 121.164 120.570 -0.309 0.000 2.439 198 I HA -0.193 3.978 4.170 0.001 0.000 0.251 198 I C 1.639 177.551 176.117 -0.342 0.000 1.139 198 I CA 0.877 61.768 61.300 -0.681 0.000 1.438 198 I CB 0.084 37.513 38.000 -0.952 0.000 1.085 198 I HN 0.208 nan 8.210 nan 0.000 0.427 199 L N 0.168 121.296 121.223 -0.158 0.000 2.093 199 L HA -0.184 4.157 4.340 0.001 0.000 0.208 199 L C 2.652 179.462 176.870 -0.100 0.000 1.085 199 L CA 1.184 55.979 54.840 -0.074 0.000 0.755 199 L CB -0.406 41.657 42.059 0.006 0.000 0.904 199 L HN 0.296 nan 8.230 nan 0.000 0.435 200 M N -1.305 118.201 119.600 -0.157 0.000 2.159 200 M HA -0.244 4.236 4.480 0.001 0.000 0.263 200 M C 2.411 178.639 176.300 -0.120 0.000 1.063 200 M CA 1.369 56.585 55.300 -0.139 0.000 1.110 200 M CB -0.709 31.803 32.600 -0.147 0.000 1.374 200 M HN 0.401 nan 8.290 nan 0.000 0.411 201 C N -0.667 118.509 119.300 -0.208 0.000 2.419 201 C HA -0.156 4.304 4.460 0.001 0.000 0.283 201 C C 2.718 177.553 174.990 -0.259 0.000 1.373 201 C CA 0.810 59.592 59.018 -0.394 0.000 1.781 201 C CB -1.711 25.413 27.740 -1.027 0.000 1.886 201 C HN 0.559 nan 8.230 nan 0.000 0.520 202 H N 0.690 119.619 119.070 -0.234 0.000 2.395 202 H HA -0.058 4.498 4.556 0.001 0.000 0.299 202 H C 2.357 177.630 175.328 -0.090 0.000 1.070 202 H CA 1.778 57.744 56.048 -0.136 0.000 1.356 202 H CB -0.312 29.361 29.762 -0.149 0.000 1.401 202 H HN 0.457 nan 8.280 nan 0.000 0.524 203 G N 1.638 110.300 108.800 -0.230 0.000 2.403 203 G HA2 -0.136 3.824 3.960 0.001 0.000 0.216 203 G HA3 -0.136 3.824 3.960 0.001 0.000 0.216 203 G C 1.741 176.541 174.900 -0.166 0.000 1.154 203 G CA 0.506 45.460 45.100 -0.243 0.000 0.784 203 G HN 0.261 nan 8.290 nan 0.000 0.538 204 I N 2.074 122.601 120.570 -0.071 0.000 2.076 204 I HA -0.178 3.992 4.170 0.001 0.000 0.237 204 I C 3.293 179.413 176.117 0.006 0.000 1.059 204 I CA 1.459 62.770 61.300 0.018 0.000 1.317 204 I CB -1.427 36.669 38.000 0.161 0.000 1.037 204 I HN 0.263 nan 8.210 nan 0.000 0.398 205 A N 0.055 122.928 122.820 0.088 0.000 2.024 205 A HA -0.183 4.138 4.320 0.001 0.000 0.220 205 A C 2.551 180.048 177.584 -0.144 0.000 1.164 205 A CA 2.106 54.145 52.037 0.002 0.000 0.643 205 A CB -0.676 18.409 19.000 0.141 0.000 0.806 205 A HN 0.469 nan 8.150 nan 0.000 0.451 206 S N -0.174 115.387 115.700 -0.231 0.000 2.387 206 S HA -0.122 4.348 4.470 0.001 0.000 0.226 206 S C 1.780 176.308 174.600 -0.120 0.000 1.026 206 S CA 1.296 59.346 58.200 -0.250 0.000 0.972 206 S CB -0.449 62.511 63.200 -0.400 0.000 0.814 206 S HN 0.788 nan 8.310 nan 0.000 0.477 207 N N 1.120 119.752 118.700 -0.113 0.000 2.142 207 N HA 0.041 4.782 4.740 0.001 0.000 0.186 207 N C 1.620 177.080 175.510 -0.083 0.000 1.023 207 N CA 0.861 53.862 53.050 -0.080 0.000 0.852 207 N CB -0.217 38.230 38.487 -0.068 0.000 0.998 207 N HN 0.246 nan 8.380 nan 0.000 0.424 208 L N 0.093 121.257 121.223 -0.099 0.000 2.083 208 L HA -0.211 4.130 4.340 0.001 0.000 0.209 208 L C 2.429 179.197 176.870 -0.170 0.000 1.083 208 L CA 1.136 55.895 54.840 -0.135 0.000 0.752 208 L CB -0.539 41.418 42.059 -0.169 0.000 0.899 208 L HN 0.312 nan 8.230 nan 0.000 0.433 209 H N 0.503 119.408 119.070 -0.275 0.000 2.290 209 H HA -0.156 4.400 4.556 0.001 0.000 0.298 209 H C 2.196 177.399 175.328 -0.209 0.000 1.087 209 H CA 1.704 57.559 56.048 -0.322 0.000 1.291 209 H CB 0.244 29.805 29.762 -0.334 0.000 1.369 209 H HN -0.047 nan 8.280 nan 0.000 0.492 210 K N 0.667 120.994 120.400 -0.121 0.000 2.103 210 K HA -0.082 4.238 4.320 0.001 0.000 0.204 210 K C 2.254 178.767 176.600 -0.144 0.000 1.052 210 K CA 1.257 57.465 56.287 -0.133 0.000 0.945 210 K CB -0.191 32.286 32.500 -0.038 0.000 0.722 210 K HN 0.571 nan 8.250 nan 0.000 0.443 211 E N 0.874 120.999 120.200 -0.125 0.000 2.077 211 E HA -0.150 4.201 4.350 0.001 0.000 0.193 211 E C 1.648 178.172 176.600 -0.127 0.000 0.989 211 E CA 1.196 57.531 56.400 -0.108 0.000 0.800 211 E CB 0.007 29.651 29.700 -0.093 0.000 0.746 211 E HN 0.229 nan 8.360 nan 0.000 0.452 212 K N -0.481 119.816 120.400 -0.171 0.000 2.486 212 K HA 0.026 4.346 4.320 0.001 0.000 0.194 212 K C 0.726 177.219 176.600 -0.179 0.000 1.033 212 K CA 0.431 56.617 56.287 -0.170 0.000 1.004 212 K CB 0.363 32.742 32.500 -0.201 0.000 0.798 212 K HN 0.224 nan 8.250 nan 0.000 0.495 213 G N 2.038 110.711 108.800 -0.212 0.000 2.314 213 G HA2 -0.265 3.696 3.960 0.001 0.000 0.292 213 G HA3 -0.265 3.696 3.960 0.001 0.000 0.292 213 G C -0.149 174.617 174.900 -0.222 0.000 1.059 213 G CA -0.091 44.895 45.100 -0.190 0.000 0.982 213 G HN 0.147 nan 8.290 nan 0.000 0.505 214 L N -0.502 120.476 121.223 -0.409 0.000 2.418 214 L HA 0.530 4.870 4.340 0.001 0.000 0.265 214 L C 2.023 178.779 176.870 -0.190 0.000 1.143 214 L CA 0.102 54.752 54.840 -0.317 0.000 0.809 214 L CB 1.090 42.880 42.059 -0.448 0.000 1.124 214 L HN 0.408 nan 8.230 nan 0.000 0.456 215 T N -2.671 111.894 114.554 0.019 0.000 3.037 215 T HA 0.113 4.463 4.350 0.001 0.000 0.251 215 T C 0.884 175.662 174.700 0.130 0.000 1.079 215 T CA 0.177 62.313 62.100 0.061 0.000 1.067 215 T CB 0.004 68.893 68.868 0.036 0.000 0.948 215 T HN 0.620 nan 8.240 nan 0.000 0.496 216 G N 1.853 110.818 108.800 0.274 0.000 2.432 216 G HA2 0.395 4.355 3.960 0.001 0.000 0.239 216 G HA3 0.395 4.355 3.960 0.001 0.000 0.239 216 G C -0.357 174.685 174.900 0.236 0.000 1.291 216 G CA -0.576 44.659 45.100 0.225 0.000 0.863 216 G HN 0.336 nan 8.290 nan 0.000 0.560 217 K N -0.079 120.228 120.400 -0.155 0.000 2.336 217 K HA 0.394 4.715 4.320 0.001 0.000 0.262 217 K C 0.173 176.918 176.600 0.242 0.000 0.992 217 K CA 0.190 56.449 56.287 -0.048 0.000 0.927 217 K CB 0.848 33.122 32.500 -0.377 0.000 0.956 217 K HN 0.452 nan 8.250 nan 0.000 0.495 218 I N -0.422 120.254 120.570 0.177 0.000 2.802 218 I HA 0.694 4.864 4.170 0.001 0.000 0.298 218 I C -0.836 175.103 176.117 -0.296 0.000 1.176 218 I CA -0.203 61.119 61.300 0.036 0.000 1.025 218 I CB 2.111 39.864 38.000 -0.411 0.000 1.243 218 I HN 0.648 nan 8.210 nan 0.000 0.424 219 G N 6.154 114.680 108.800 -0.456 0.000 2.489 219 G HA2 0.381 4.341 3.960 0.001 0.000 0.291 219 G HA3 0.381 4.341 3.960 0.001 0.000 0.291 219 G C -2.239 172.425 174.900 -0.394 0.000 1.487 219 G CA -0.621 43.992 45.100 -0.813 0.000 0.795 219 G HN 0.694 nan 8.290 nan 0.000 0.513 220 I N -0.208 120.113 120.570 -0.415 0.000 2.783 220 I HA 0.685 4.855 4.170 0.001 0.000 0.312 220 I C -0.154 175.846 176.117 -0.195 0.000 0.988 220 I CA -0.619 60.483 61.300 -0.331 0.000 1.182 220 I CB 2.126 39.699 38.000 -0.711 0.000 1.368 220 I HN 0.438 nan 8.210 nan 0.000 0.511 221 T N 6.643 121.130 114.554 -0.113 0.000 2.792 221 T HA 0.547 4.898 4.350 0.001 0.000 0.280 221 T C -0.632 174.019 174.700 -0.082 0.000 0.990 221 T CA -0.416 61.650 62.100 -0.057 0.000 0.960 221 T CB 0.969 69.810 68.868 -0.045 0.000 0.939 221 T HN 0.277 nan 8.240 nan 0.000 0.439 222 L N 4.532 125.721 121.223 -0.058 0.000 2.362 222 L HA 0.531 4.872 4.340 0.001 0.000 0.275 222 L C 0.280 177.122 176.870 -0.048 0.000 0.998 222 L CA -1.251 53.542 54.840 -0.079 0.000 0.820 222 L CB 1.468 43.490 42.059 -0.062 0.000 1.270 222 L HN 0.647 nan 8.230 nan 0.000 0.415 223 N N 4.334 122.992 118.700 -0.070 0.000 2.488 223 N HA 0.467 5.207 4.740 0.001 0.000 0.274 223 N C -1.043 174.424 175.510 -0.071 0.000 1.111 223 N CA -0.247 52.780 53.050 -0.037 0.000 0.974 223 N CB 1.943 40.428 38.487 -0.003 0.000 1.089 223 N HN 0.591 nan 8.380 nan 0.000 0.465 224 M N 0.785 120.388 119.600 0.006 0.000 2.501 224 M HA 0.282 4.762 4.480 0.001 0.000 0.293 224 M C -0.897 175.476 176.300 0.121 0.000 1.192 224 M CA -0.695 54.629 55.300 0.039 0.000 0.886 224 M CB 2.961 35.620 32.600 0.098 0.000 1.710 224 M HN 0.632 nan 8.290 nan 0.000 0.457 225 E N 0.867 121.125 120.200 0.095 0.000 2.292 225 E HA 0.390 4.740 4.350 0.001 0.000 0.272 225 E C -1.327 175.415 176.600 0.237 0.000 0.881 225 E CA -0.909 55.583 56.400 0.153 0.000 0.754 225 E CB 1.968 31.646 29.700 -0.037 0.000 1.201 225 E HN 0.686 nan 8.360 nan 0.000 0.425 226 H N 2.481 121.727 119.070 0.295 0.000 2.732 226 H HA 0.268 4.825 4.556 0.001 0.000 0.351 226 H C -0.993 174.408 175.328 0.122 0.000 1.090 226 H CA -0.179 55.993 56.048 0.208 0.000 1.431 226 H CB 1.124 31.037 29.762 0.251 0.000 1.447 226 H HN 0.331 nan 8.280 nan 0.000 0.582 227 V N 5.905 125.500 119.914 -0.532 0.000 2.540 227 V HA 0.190 4.310 4.120 0.001 0.000 0.302 227 V C -0.321 175.507 176.094 -0.444 0.000 1.035 227 V CA -0.842 61.250 62.300 -0.347 0.000 0.873 227 V CB 1.871 33.590 31.823 -0.172 0.000 0.992 227 V HN 0.789 nan 8.190 nan 0.000 0.428 228 D N 2.475 122.741 120.400 -0.223 0.000 2.457 228 D HA 0.678 5.319 4.640 0.001 0.000 0.240 228 D C -0.066 176.188 176.300 -0.076 0.000 1.041 228 D CA -0.172 53.758 54.000 -0.117 0.000 0.861 228 D CB 2.551 43.335 40.800 -0.026 0.000 1.394 228 D HN 0.713 nan 8.370 nan 0.000 0.473 229 A N 0.710 123.500 122.820 -0.051 0.000 2.371 229 A HA 0.511 4.832 4.320 0.001 0.000 0.257 229 A C 1.076 178.643 177.584 -0.028 0.000 1.089 229 A CA 0.137 52.148 52.037 -0.043 0.000 0.794 229 A CB 0.771 19.752 19.000 -0.032 0.000 1.029 229 A HN 0.607 nan 8.150 nan 0.000 0.488 230 A N 1.432 124.235 122.820 -0.029 0.000 2.014 230 A HA 0.338 4.659 4.320 0.001 0.000 0.218 230 A C 1.246 178.827 177.584 -0.005 0.000 1.163 230 A CA 1.670 53.697 52.037 -0.018 0.000 0.652 230 A CB -0.528 18.460 19.000 -0.021 0.000 0.808 230 A HN 1.975 nan 8.150 nan 0.000 0.449 231 S N -2.078 113.618 115.700 -0.006 0.000 2.672 231 S HA 0.379 4.849 4.470 0.001 0.000 0.271 231 S C 0.185 174.786 174.600 0.001 0.000 1.171 231 S CA 0.126 58.327 58.200 0.002 0.000 0.817 231 S CB 0.764 63.966 63.200 0.004 0.000 1.150 231 S HN 0.229 nan 8.310 nan 0.000 0.478 232 E N 0.676 120.879 120.200 0.005 0.000 2.511 232 E HA 0.012 4.363 4.350 0.001 0.000 0.196 232 E C 0.081 176.682 176.600 0.001 0.000 1.066 232 E CA 0.054 56.456 56.400 0.005 0.000 0.871 232 E CB -0.431 29.275 29.700 0.009 0.000 0.863 232 E HN 0.567 nan 8.360 nan 0.000 0.520 233 R N 1.665 122.165 120.500 -0.000 0.000 2.522 233 R HA 0.054 4.394 4.340 0.001 0.000 0.284 233 R C -1.590 174.706 176.300 -0.006 0.000 1.032 233 R CA -1.019 55.080 56.100 -0.002 0.000 1.049 233 R CB 0.148 30.447 30.300 -0.001 0.000 0.956 233 R HN -0.014 nan 8.270 nan 0.000 0.422 234 P HA -0.298 nan 4.420 nan 0.000 0.214 234 P C 1.066 178.357 177.300 -0.015 0.000 1.169 234 P CA 1.403 64.498 63.100 -0.008 0.000 0.908 234 P CB 0.098 31.797 31.700 -0.002 0.000 0.791 235 E N -0.209 119.985 120.200 -0.011 0.000 2.160 235 E HA -0.235 4.115 4.350 0.001 0.000 0.195 235 E C 1.217 177.796 176.600 -0.035 0.000 0.991 235 E CA 1.642 58.031 56.400 -0.017 0.000 0.810 235 E CB -1.217 28.482 29.700 -0.002 0.000 0.742 235 E HN 0.220 nan 8.360 nan 0.000 0.466 236 D N 0.937 121.319 120.400 -0.029 0.000 2.117 236 D HA -0.068 4.573 4.640 0.001 0.000 0.198 236 D C 2.176 178.446 176.300 -0.050 0.000 0.982 236 D CA 1.062 55.039 54.000 -0.038 0.000 0.828 236 D CB -0.081 40.703 40.800 -0.026 0.000 0.967 236 D HN 0.091 nan 8.370 nan 0.000 0.464 237 V N 1.054 120.943 119.914 -0.041 0.000 2.427 237 V HA -0.204 3.916 4.120 0.001 0.000 0.248 237 V C 2.421 178.475 176.094 -0.066 0.000 1.051 237 V CA 1.688 63.961 62.300 -0.045 0.000 1.048 237 V CB -0.670 31.136 31.823 -0.029 0.000 0.666 237 V HN 0.182 nan 8.190 nan 0.000 0.456 238 A N 0.016 122.794 122.820 -0.071 0.000 1.902 238 A HA -0.114 4.207 4.320 0.001 0.000 0.217 238 A C 2.446 179.931 177.584 -0.164 0.000 1.181 238 A CA 2.041 54.014 52.037 -0.106 0.000 0.623 238 A CB -0.793 18.155 19.000 -0.088 0.000 0.818 238 A HN 0.555 nan 8.150 nan 0.000 0.443 239 A N 0.001 122.735 122.820 -0.144 0.000 1.883 239 A HA 0.098 4.418 4.320 0.001 0.000 0.217 239 A C 2.541 180.028 177.584 -0.162 0.000 1.186 239 A CA 2.370 54.304 52.037 -0.172 0.000 0.624 239 A CB -1.163 17.768 19.000 -0.116 0.000 0.822 239 A HN 1.136 nan 8.150 nan 0.000 0.444 240 A N 0.021 122.771 122.820 -0.117 0.000 1.908 240 A HA -0.112 4.208 4.320 0.001 0.000 0.218 240 A C 2.072 179.596 177.584 -0.100 0.000 1.181 240 A CA 1.620 53.596 52.037 -0.102 0.000 0.627 240 A CB -0.587 18.360 19.000 -0.087 0.000 0.818 240 A HN 0.488 nan 8.150 nan 0.000 0.445 241 I N -0.987 119.518 120.570 -0.107 0.000 2.226 241 I HA -0.245 3.926 4.170 0.001 0.000 0.245 241 I C 2.670 178.719 176.117 -0.114 0.000 1.100 241 I CA 1.707 62.952 61.300 -0.092 0.000 1.374 241 I CB -0.901 37.040 38.000 -0.098 0.000 1.057 241 I HN 0.343 nan 8.210 nan 0.000 0.413 242 R N 0.157 120.530 120.500 -0.212 0.000 2.096 242 R HA -0.140 4.200 4.340 0.001 0.000 0.235 242 R C 2.541 178.761 176.300 -0.132 0.000 1.127 242 R CA 1.053 56.975 56.100 -0.297 0.000 0.968 242 R CB -0.214 29.742 30.300 -0.573 0.000 0.861 242 R HN 0.163 nan 8.270 nan 0.000 0.440 243 R N 0.956 121.396 120.500 -0.099 0.000 2.075 243 R HA -0.137 4.204 4.340 0.001 0.000 0.232 243 R C 1.668 178.033 176.300 0.108 0.000 1.126 243 R CA 1.638 57.744 56.100 0.011 0.000 0.963 243 R CB -0.738 29.541 30.300 -0.034 0.000 0.858 243 R HN 0.347 nan 8.270 nan 0.000 0.435 244 D N -0.892 119.534 120.400 0.044 0.000 2.149 244 D HA -0.133 4.507 4.640 0.001 0.000 0.198 244 D C 1.465 177.852 176.300 0.146 0.000 0.990 244 D CA 1.500 55.544 54.000 0.073 0.000 0.839 244 D CB -0.046 40.776 40.800 0.037 0.000 0.948 244 D HN 0.413 nan 8.370 nan 0.000 0.460 245 G N -0.504 108.385 108.800 0.149 0.000 2.464 245 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 245 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 245 G C 1.374 176.492 174.900 0.363 0.000 1.138 245 G CA 0.044 45.275 45.100 0.219 0.000 0.793 245 G HN 0.261 nan 8.290 nan 0.000 0.539 246 F N 1.362 121.414 119.950 0.170 0.000 2.084 246 F HA 0.083 4.611 4.527 0.001 0.000 0.296 246 F C 2.340 178.380 175.800 0.399 0.000 1.111 246 F CA 1.230 59.390 58.000 0.266 0.000 1.224 246 F CB -0.045 39.059 39.000 0.172 0.000 0.991 246 F HN 0.078 nan 8.300 nan 0.000 0.471 247 I N -0.734 119.971 120.570 0.226 0.000 2.628 247 I HA -0.131 4.040 4.170 0.001 0.000 0.255 247 I C 1.569 177.756 176.117 0.117 0.000 1.119 247 I CA 0.973 62.213 61.300 -0.101 0.000 1.448 247 I CB -0.521 37.224 38.000 -0.425 0.000 1.133 247 I HN 0.147 nan 8.210 nan 0.000 0.438 248 N N 0.911 119.698 118.700 0.145 0.000 2.244 248 N HA 0.018 4.759 4.740 0.001 0.000 0.189 248 N C 1.876 177.481 175.510 0.159 0.000 1.047 248 N CA 0.419 53.545 53.050 0.126 0.000 0.870 248 N CB -0.069 38.476 38.487 0.098 0.000 1.041 248 N HN 0.038 nan 8.380 nan 0.000 0.448 249 R N 0.349 120.972 120.500 0.206 0.000 2.127 249 R HA -0.108 4.232 4.340 0.001 0.000 0.238 249 R C 1.888 178.312 176.300 0.207 0.000 1.134 249 R CA 1.021 57.252 56.100 0.218 0.000 0.975 249 R CB -0.260 30.197 30.300 0.261 0.000 0.865 249 R HN 0.487 nan 8.270 nan 0.000 0.447 250 W N 0.262 121.615 121.300 0.088 0.000 2.421 250 W HA -0.160 4.500 4.660 0.001 0.000 0.270 250 W C 0.488 176.857 176.519 -0.251 0.000 1.233 250 W CA 1.274 58.593 57.345 -0.043 0.000 1.226 250 W CB 0.078 29.444 29.460 -0.156 0.000 1.121 250 W HN 0.109 nan 8.180 nan 0.000 0.579 251 F N -0.688 119.364 119.950 0.169 0.000 2.602 251 F HA 0.212 4.739 4.527 0.001 0.000 0.284 251 F C 2.414 178.154 175.800 -0.101 0.000 1.111 251 F CA 0.997 59.019 58.000 0.036 0.000 1.405 251 F CB -1.136 37.910 39.000 0.077 0.000 1.121 251 F HN -0.215 nan 8.300 nan 0.000 0.603 252 A N -0.081 122.742 122.820 0.005 0.000 1.929 252 A HA -0.118 4.202 4.320 0.001 0.000 0.216 252 A C 1.962 179.535 177.584 -0.019 0.000 1.176 252 A CA 1.622 53.539 52.037 -0.199 0.000 0.628 252 A CB -0.568 17.881 19.000 -0.917 0.000 0.816 252 A HN 0.286 nan 8.150 nan 0.000 0.444 253 E N 0.237 120.449 120.200 0.019 0.000 2.023 253 E HA -0.130 4.221 4.350 0.001 0.000 0.196 253 E C -0.718 175.866 176.600 -0.027 0.000 1.003 253 E CA 2.118 58.593 56.400 0.124 0.000 0.809 253 E CB -0.854 28.871 29.700 0.041 0.000 0.755 253 E HN 0.413 nan 8.360 nan 0.000 0.449 254 P HA -0.128 nan 4.420 nan 0.000 0.217 254 P C 1.379 178.555 177.300 -0.208 0.000 1.150 254 P CA 0.896 63.784 63.100 -0.353 0.000 0.832 254 P CB -0.026 31.300 31.700 -0.624 0.000 0.787 255 L N -2.225 118.882 121.223 -0.193 0.000 2.083 255 L HA -0.084 4.256 4.340 0.001 0.000 0.209 255 L C 1.724 178.342 176.870 -0.420 0.000 1.083 255 L CA 2.046 56.687 54.840 -0.333 0.000 0.752 255 L CB -0.780 40.983 42.059 -0.493 0.000 0.899 255 L HN -0.132 nan 8.230 nan 0.000 0.433 256 F N -1.380 118.573 119.950 0.004 0.000 2.514 256 F HA 0.182 4.709 4.527 0.001 0.000 0.281 256 F C 1.899 177.720 175.800 0.036 0.000 1.060 256 F CA 0.560 58.594 58.000 0.057 0.000 1.397 256 F CB -0.322 38.776 39.000 0.164 0.000 1.129 256 F HN 0.004 nan 8.300 nan 0.000 0.620 257 N N -0.334 118.500 118.700 0.223 0.000 2.280 257 N HA 0.169 4.909 4.740 0.001 0.000 0.192 257 N C 1.197 176.709 175.510 0.004 0.000 1.109 257 N CA 0.432 53.544 53.050 0.103 0.000 0.855 257 N CB 0.328 38.876 38.487 0.102 0.000 0.974 257 N HN 0.297 nan 8.380 nan 0.000 0.482 258 G N 2.117 110.889 108.800 -0.045 0.000 2.258 258 G HA2 -0.342 3.618 3.960 0.001 0.000 0.274 258 G HA3 -0.342 3.618 3.960 0.001 0.000 0.274 258 G C -0.107 174.698 174.900 -0.158 0.000 1.021 258 G CA 1.184 46.222 45.100 -0.103 0.000 0.798 258 G HN 0.557 nan 8.290 nan 0.000 0.507 259 K N -2.129 118.141 120.400 -0.216 0.000 2.579 259 K HA 0.656 4.976 4.320 0.001 0.000 0.284 259 K C -1.160 175.202 176.600 -0.397 0.000 0.990 259 K CA -1.413 54.716 56.287 -0.264 0.000 0.880 259 K CB 1.189 33.621 32.500 -0.114 0.000 1.488 259 K HN -0.024 nan 8.250 nan 0.000 0.425 260 Y N 0.426 120.552 120.300 -0.291 0.000 2.320 260 Y HA 0.321 4.871 4.550 0.001 0.000 0.324 260 Y C -2.168 173.567 175.900 -0.275 0.000 1.190 260 Y CA -2.245 55.537 58.100 -0.531 0.000 1.215 260 Y CB 1.032 38.968 38.460 -0.873 0.000 1.221 260 Y HN 0.436 nan 8.280 nan 0.000 0.486 261 P HA -0.009 nan 4.420 nan 0.000 0.260 261 P C -0.077 177.271 177.300 0.081 0.000 1.185 261 P CA 0.448 63.597 63.100 0.081 0.000 0.763 261 P CB 0.710 32.515 31.700 0.176 0.000 0.776 262 E N 2.649 122.876 120.200 0.045 0.000 2.085 262 E HA -0.232 4.119 4.350 0.001 0.000 0.194 262 E C 1.534 178.150 176.600 0.027 0.000 0.994 262 E CA 1.785 58.204 56.400 0.033 0.000 0.801 262 E CB -0.473 29.237 29.700 0.017 0.000 0.743 262 E HN 0.599 nan 8.360 nan 0.000 0.453 263 D N -0.074 120.338 120.400 0.020 0.000 2.117 263 D HA -0.167 4.473 4.640 0.001 0.000 0.198 263 D C 1.616 177.896 176.300 -0.033 0.000 0.982 263 D CA 1.006 55.009 54.000 0.005 0.000 0.828 263 D CB -0.247 40.547 40.800 -0.009 0.000 0.967 263 D HN 0.095 nan 8.370 nan 0.000 0.464 264 M N 0.680 120.233 119.600 -0.077 0.000 2.132 264 M HA -0.036 4.444 4.480 0.001 0.000 0.263 264 M C 2.546 178.526 176.300 -0.533 0.000 1.065 264 M CA 0.458 55.533 55.300 -0.376 0.000 1.122 264 M CB -1.002 31.481 32.600 -0.195 0.000 1.365 264 M HN -0.025 nan 8.290 nan 0.000 0.411 265 V N 0.354 120.230 119.914 -0.063 0.000 2.332 265 V HA -0.258 3.862 4.120 0.001 0.000 0.248 265 V C 2.470 178.543 176.094 -0.035 0.000 1.055 265 V CA 2.145 64.459 62.300 0.023 0.000 1.038 265 V CB -0.739 31.140 31.823 0.094 0.000 0.651 265 V HN 0.401 nan 8.190 nan 0.000 0.450 266 E N -0.474 119.716 120.200 -0.017 0.000 2.077 266 E HA -0.247 4.104 4.350 0.001 0.000 0.193 266 E C 2.053 178.663 176.600 0.017 0.000 0.989 266 E CA 1.734 58.138 56.400 0.006 0.000 0.800 266 E CB -0.349 29.370 29.700 0.032 0.000 0.746 266 E HN 0.681 nan 8.360 nan 0.000 0.452 267 W N -0.064 121.118 121.300 -0.196 0.000 2.388 267 W HA -0.198 4.462 4.660 0.000 0.000 0.294 267 W C 0.497 176.984 176.519 -0.054 0.000 1.212 267 W CA 1.031 58.277 57.345 -0.165 0.000 1.271 267 W CB -0.199 29.119 29.460 -0.236 0.000 1.126 267 W HN 0.156 nan 8.180 nan 0.000 0.535 268 Y N 1.211 121.523 120.300 0.020 0.000 2.619 268 Y HA 0.106 4.657 4.550 0.001 0.000 0.308 268 Y C 2.306 178.167 175.900 -0.064 0.000 1.192 268 Y CA 0.201 58.261 58.100 -0.066 0.000 1.319 268 Y CB -1.490 36.770 38.460 -0.333 0.000 1.030 268 Y HN 0.023 nan 8.280 nan 0.000 0.517 269 G N 0.575 109.370 108.800 -0.009 0.000 2.699 269 G HA2 -0.501 3.460 3.960 0.001 0.000 0.408 269 G HA3 -0.501 3.460 3.960 0.001 0.000 0.408 269 G C 1.648 176.523 174.900 -0.042 0.000 1.112 269 G CA 1.867 46.920 45.100 -0.077 0.000 0.885 269 G HN 0.312 nan 8.290 nan 0.000 0.690 270 T N -0.290 114.184 114.554 -0.132 0.000 2.929 270 T HA -0.018 4.332 4.350 0.001 0.000 0.271 270 T C 2.057 176.768 174.700 0.018 0.000 1.085 270 T CA 1.937 63.975 62.100 -0.104 0.000 1.125 270 T CB -0.282 68.470 68.868 -0.194 0.000 0.874 270 T HN 0.445 nan 8.240 nan 0.000 0.494 271 Y N -0.031 120.324 120.300 0.092 0.000 2.274 271 Y HA -0.040 4.511 4.550 0.001 0.000 0.290 271 Y C 1.867 177.907 175.900 0.233 0.000 1.145 271 Y CA 0.018 58.229 58.100 0.185 0.000 1.203 271 Y CB 0.077 38.694 38.460 0.262 0.000 0.984 271 Y HN 0.184 nan 8.280 nan 0.000 0.533 272 L N 0.091 121.501 121.223 0.311 0.000 2.478 272 L HA -0.091 4.250 4.340 0.001 0.000 0.223 272 L C 0.982 177.937 176.870 0.141 0.000 1.140 272 L CA 0.705 55.694 54.840 0.248 0.000 0.842 272 L CB -1.062 41.066 42.059 0.115 0.000 0.953 272 L HN 0.300 nan 8.230 nan 0.000 0.452 273 N N 0.835 119.609 118.700 0.123 0.000 2.727 273 N HA -0.242 4.499 4.740 0.001 0.000 0.249 273 N C 1.065 176.567 175.510 -0.013 0.000 1.048 273 N CA 1.007 54.096 53.050 0.065 0.000 0.714 273 N CB -0.938 37.617 38.487 0.115 0.000 0.959 273 N HN 0.593 nan 8.380 nan 0.000 0.544 274 G N -0.555 108.221 108.800 -0.041 0.000 2.143 274 G HA2 -0.274 3.686 3.960 0.001 0.000 0.248 274 G HA3 -0.274 3.686 3.960 0.001 0.000 0.248 274 G C 0.558 175.359 174.900 -0.165 0.000 0.991 274 G CA 0.341 45.394 45.100 -0.078 0.000 0.689 274 G HN 1.080 nan 8.290 nan 0.000 0.522 275 L N -0.441 120.615 121.223 -0.278 0.000 3.843 275 L HA -0.214 4.126 4.340 0.001 0.000 0.411 275 L C 1.878 178.372 176.870 -0.627 0.000 1.205 275 L CA 1.986 56.464 54.840 -0.603 0.000 0.945 275 L CB -1.207 40.625 42.059 -0.379 0.000 1.929 275 L HN 0.735 nan 8.230 nan 0.000 0.934 276 D N -1.053 119.108 120.400 -0.397 0.000 2.351 276 D HA -0.220 4.420 4.640 0.001 0.000 0.216 276 D C 1.666 177.892 176.300 -0.123 0.000 0.968 276 D CA 1.575 55.460 54.000 -0.191 0.000 0.899 276 D CB -0.552 40.218 40.800 -0.050 0.000 0.907 276 D HN 0.630 nan 8.370 nan 0.000 0.514 277 F N -0.062 119.892 119.950 0.006 0.000 2.797 277 F HA 0.299 4.826 4.527 0.001 0.000 0.302 277 F C 0.553 176.376 175.800 0.038 0.000 1.130 277 F CA -1.037 56.994 58.000 0.052 0.000 1.387 277 F CB -0.772 38.249 39.000 0.034 0.000 1.107 277 F HN -0.285 nan 8.300 nan 0.000 0.577 278 V N 2.873 122.663 119.914 -0.206 0.000 2.607 278 V HA 0.281 4.402 4.120 0.001 0.000 0.289 278 V C -0.114 176.027 176.094 0.079 0.000 1.053 278 V CA -0.644 61.619 62.300 -0.061 0.000 0.996 278 V CB 1.297 32.997 31.823 -0.205 0.000 0.995 278 V HN 0.247 nan 8.190 nan 0.000 0.476 279 Q N 3.564 123.474 119.800 0.184 0.000 2.413 279 Q HA 0.431 4.771 4.340 0.001 0.000 0.276 279 Q C -2.736 173.322 176.000 0.096 0.000 1.099 279 Q CA -2.260 53.616 55.803 0.122 0.000 0.814 279 Q CB 1.897 30.720 28.738 0.142 0.000 1.379 279 Q HN 0.402 nan 8.270 nan 0.000 0.436 280 P HA -0.017 nan 4.420 nan 0.000 0.260 280 P C 0.637 177.964 177.300 0.046 0.000 1.185 280 P CA 1.538 64.662 63.100 0.041 0.000 0.763 280 P CB 0.094 31.811 31.700 0.027 0.000 0.776 281 G N 3.436 112.260 108.800 0.040 0.000 2.313 281 G HA2 -0.259 3.701 3.960 0.001 0.000 0.215 281 G HA3 -0.259 3.701 3.960 0.001 0.000 0.215 281 G C 1.101 176.025 174.900 0.041 0.000 1.023 281 G CA 0.328 45.447 45.100 0.031 0.000 0.626 281 G HN 0.416 nan 8.290 nan 0.000 0.503 282 D N 0.911 121.363 120.400 0.087 0.000 2.127 282 D HA -0.148 4.493 4.640 0.001 0.000 0.190 282 D C 2.717 179.059 176.300 0.070 0.000 1.000 282 D CA 1.950 56.019 54.000 0.116 0.000 0.839 282 D CB -0.247 40.746 40.800 0.321 0.000 0.955 282 D HN 0.378 nan 8.370 nan 0.000 0.446 283 M N 0.297 119.946 119.600 0.082 0.000 2.202 283 M HA -0.116 4.365 4.480 0.001 0.000 0.262 283 M C 2.086 178.363 176.300 -0.039 0.000 1.063 283 M CA 1.106 56.400 55.300 -0.009 0.000 1.097 283 M CB -1.083 31.492 32.600 -0.041 0.000 1.382 283 M HN 0.188 nan 8.290 nan 0.000 0.413 284 E N 0.470 120.659 120.200 -0.018 0.000 2.072 284 E HA -0.193 4.157 4.350 0.001 0.000 0.191 284 E C 2.061 178.639 176.600 -0.036 0.000 0.985 284 E CA 0.777 57.161 56.400 -0.027 0.000 0.801 284 E CB -0.035 29.656 29.700 -0.015 0.000 0.750 284 E HN 0.308 nan 8.360 nan 0.000 0.452 285 L N 1.189 122.394 121.223 -0.030 0.000 2.042 285 L HA -0.188 4.153 4.340 0.001 0.000 0.210 285 L C 2.054 178.887 176.870 -0.063 0.000 1.076 285 L CA 1.690 56.503 54.840 -0.045 0.000 0.749 285 L CB -0.358 41.679 42.059 -0.036 0.000 0.893 285 L HN 0.239 nan 8.230 nan 0.000 0.432 286 I N -0.807 119.726 120.570 -0.061 0.000 2.252 286 I HA -0.246 3.924 4.170 0.001 0.000 0.245 286 I C 1.621 177.700 176.117 -0.063 0.000 1.102 286 I CA 0.810 62.073 61.300 -0.062 0.000 1.385 286 I CB -0.316 37.622 38.000 -0.103 0.000 1.064 286 I HN 0.351 nan 8.210 nan 0.000 0.414 287 Q N 3.025 122.773 119.800 -0.087 0.000 3.025 287 Q HA -0.050 4.291 4.340 0.001 0.000 0.251 287 Q C -0.629 175.319 176.000 -0.087 0.000 1.348 287 Q CA 0.266 56.009 55.803 -0.100 0.000 0.906 287 Q CB -0.204 28.489 28.738 -0.074 0.000 1.764 287 Q HN 0.481 nan 8.270 nan 0.000 0.535 288 Q N 1.954 121.706 119.800 -0.080 0.000 3.064 288 Q HA 0.177 4.517 4.340 0.001 0.000 0.258 288 Q C -2.170 173.804 176.000 -0.043 0.000 0.972 288 Q CA -1.744 54.021 55.803 -0.063 0.000 0.761 288 Q CB 1.475 30.154 28.738 -0.098 0.000 1.281 288 Q HN 0.389 nan 8.270 nan 0.000 0.455 289 P HA -0.244 nan 4.420 nan 0.000 0.217 289 P C 0.800 178.017 177.300 -0.138 0.000 1.148 289 P CA 2.046 64.958 63.100 -0.313 0.000 0.834 289 P CB 0.224 31.785 31.700 -0.232 0.000 0.783 290 G N -0.548 108.213 108.800 -0.065 0.000 2.553 290 G HA2 -0.246 3.714 3.960 0.001 0.000 0.242 290 G HA3 -0.246 3.714 3.960 0.001 0.000 0.242 290 G C 0.306 175.201 174.900 -0.009 0.000 1.277 290 G CA 0.246 45.307 45.100 -0.065 0.000 0.910 290 G HN 0.168 nan 8.290 nan 0.000 0.576 291 D N 0.047 120.453 120.400 0.011 0.000 2.333 291 D HA 0.290 4.930 4.640 0.001 0.000 0.208 291 D C 0.928 177.431 176.300 0.338 0.000 0.984 291 D CA 1.969 56.072 54.000 0.172 0.000 0.873 291 D CB 0.246 41.184 40.800 0.230 0.000 0.935 291 D HN 0.559 nan 8.370 nan 0.000 0.521 292 F N -0.991 119.058 119.950 0.166 0.000 2.741 292 F HA 0.463 4.990 4.527 0.001 0.000 0.311 292 F C -2.125 173.768 175.800 0.156 0.000 1.149 292 F CA -1.625 56.488 58.000 0.189 0.000 0.930 292 F CB 1.004 40.148 39.000 0.241 0.000 1.312 292 F HN -0.318 nan 8.300 nan 0.000 0.450 293 L N 2.498 123.932 121.223 0.352 0.000 2.305 293 L HA 0.884 5.225 4.340 0.001 0.000 0.284 293 L C -0.150 176.934 176.870 0.358 0.000 1.013 293 L CA -0.317 54.660 54.840 0.228 0.000 0.819 293 L CB 1.264 43.516 42.059 0.322 0.000 1.227 293 L HN 0.973 nan 8.230 nan 0.000 0.417 294 G N 6.075 115.021 108.800 0.243 0.000 2.348 294 G HA2 0.622 4.582 3.960 0.001 0.000 0.312 294 G HA3 0.622 4.582 3.960 0.001 0.000 0.312 294 G C -0.826 174.144 174.900 0.117 0.000 1.126 294 G CA -0.403 44.845 45.100 0.246 0.000 0.865 294 G HN 0.622 nan 8.290 nan 0.000 0.474 295 I N 1.659 122.297 120.570 0.112 0.000 2.647 295 I HA 0.295 4.465 4.170 0.001 0.000 0.295 295 I C -1.129 175.025 176.117 0.063 0.000 1.078 295 I CA -1.119 60.240 61.300 0.098 0.000 1.048 295 I CB 2.647 40.741 38.000 0.157 0.000 1.239 295 I HN 0.261 nan 8.210 nan 0.000 0.421 296 N N 4.921 123.629 118.700 0.013 0.000 2.442 296 N HA 0.387 5.128 4.740 0.001 0.000 0.274 296 N C -1.539 173.883 175.510 -0.146 0.000 1.002 296 N CA -0.448 52.533 53.050 -0.115 0.000 0.910 296 N CB 1.588 40.022 38.487 -0.087 0.000 1.244 296 N HN 0.453 nan 8.380 nan 0.000 0.492 297 Y N 1.839 121.851 120.300 -0.479 0.000 2.499 297 Y HA 0.468 5.018 4.550 0.001 0.000 0.347 297 Y C -0.624 174.844 175.900 -0.720 0.000 0.987 297 Y CA -0.413 57.422 58.100 -0.442 0.000 1.044 297 Y CB 1.124 39.330 38.460 -0.423 0.000 1.245 297 Y HN 0.544 nan 8.280 nan 0.000 0.461 298 Y N 1.027 120.774 120.300 -0.922 0.000 2.856 298 Y HA 0.291 4.842 4.550 0.001 0.000 0.252 298 Y C 0.626 176.246 175.900 -0.467 0.000 1.145 298 Y CA 0.478 58.334 58.100 -0.407 0.000 1.204 298 Y CB 0.872 39.254 38.460 -0.131 0.000 1.403 298 Y HN 0.603 nan 8.280 nan 0.000 0.462 299 T N 0.156 114.335 114.554 -0.624 0.000 2.762 299 T HA 0.560 4.910 4.350 0.001 0.000 0.301 299 T C -1.567 173.044 174.700 -0.147 0.000 1.299 299 T CA -0.898 61.083 62.100 -0.199 0.000 1.005 299 T CB 1.485 70.311 68.868 -0.069 0.000 1.377 299 T HN 0.246 nan 8.240 nan 0.000 0.504 300 R N 0.400 120.981 120.500 0.135 0.000 2.782 300 R HA 0.871 5.211 4.340 0.001 0.000 0.258 300 R C -0.697 175.633 176.300 0.050 0.000 1.055 300 R CA -0.764 55.451 56.100 0.191 0.000 1.065 300 R CB 1.345 31.818 30.300 0.288 0.000 1.172 300 R HN 0.398 nan 8.270 nan 0.000 0.510 301 S N 0.474 116.187 115.700 0.021 0.000 2.500 301 S HA 0.541 5.011 4.470 0.001 0.000 0.301 301 S C -0.709 173.862 174.600 -0.049 0.000 1.092 301 S CA -0.893 57.286 58.200 -0.035 0.000 1.030 301 S CB 0.732 63.902 63.200 -0.050 0.000 1.031 301 S HN 0.514 nan 8.310 nan 0.000 0.483 302 I N 5.623 126.158 120.570 -0.058 0.000 2.390 302 I HA 0.410 4.581 4.170 0.001 0.000 0.283 302 I C -0.750 175.324 176.117 -0.072 0.000 1.016 302 I CA -0.586 60.678 61.300 -0.059 0.000 1.151 302 I CB 1.178 39.151 38.000 -0.045 0.000 1.293 302 I HN 0.410 nan 8.210 nan 0.000 0.458 303 I N 6.477 127.004 120.570 -0.071 0.000 2.525 303 I HA 0.530 4.701 4.170 0.001 0.000 0.301 303 I C 0.113 176.194 176.117 -0.061 0.000 0.992 303 I CA -0.550 60.705 61.300 -0.074 0.000 1.162 303 I CB 1.930 39.880 38.000 -0.084 0.000 1.332 303 I HN 0.683 nan 8.210 nan 0.000 0.458 304 R N 2.094 122.560 120.500 -0.058 0.000 2.808 304 R HA 0.704 5.044 4.340 0.001 0.000 0.272 304 R C -0.780 175.494 176.300 -0.043 0.000 0.995 304 R CA -0.723 55.351 56.100 -0.042 0.000 0.917 304 R CB 1.751 32.035 30.300 -0.027 0.000 1.217 304 R HN 0.576 nan 8.270 nan 0.000 0.471 305 S N 0.368 116.049 115.700 -0.032 0.000 2.616 305 S HA 0.578 5.048 4.470 0.001 0.000 0.277 305 S C -0.132 174.467 174.600 -0.003 0.000 1.234 305 S CA 0.083 58.268 58.200 -0.025 0.000 1.028 305 S CB 1.421 64.608 63.200 -0.021 0.000 0.988 305 S HN 0.810 nan 8.310 nan 0.000 0.522 306 T N -0.357 114.203 114.554 0.010 0.000 2.838 306 T HA 0.477 4.827 4.350 0.001 0.000 0.292 306 T C -0.356 174.369 174.700 0.042 0.000 1.113 306 T CA -0.949 61.165 62.100 0.023 0.000 1.008 306 T CB 1.256 70.137 68.868 0.022 0.000 1.259 306 T HN 0.712 nan 8.240 nan 0.000 0.520 307 N N 0.474 119.199 118.700 0.041 0.000 2.416 307 N HA 0.136 4.877 4.740 0.001 0.000 0.267 307 N C -0.588 174.946 175.510 0.040 0.000 1.294 307 N CA -0.412 52.666 53.050 0.047 0.000 0.891 307 N CB 0.296 38.804 38.487 0.035 0.000 1.238 307 N HN 0.736 nan 8.380 nan 0.000 0.508 308 D N -0.172 120.255 120.400 0.044 0.000 2.398 308 D HA 0.064 4.704 4.640 0.001 0.000 0.264 308 D C 0.968 177.296 176.300 0.046 0.000 1.263 308 D CA -0.390 53.635 54.000 0.041 0.000 1.037 308 D CB 0.523 41.347 40.800 0.041 0.000 1.101 308 D HN -0.014 nan 8.370 nan 0.000 0.551 309 A N -0.700 122.149 122.820 0.048 0.000 2.238 309 A HA 0.215 4.536 4.320 0.001 0.000 0.208 309 A C 0.962 178.597 177.584 0.086 0.000 1.177 309 A CA 0.262 52.334 52.037 0.057 0.000 0.804 309 A CB -1.015 18.017 19.000 0.054 0.000 0.823 309 A HN 0.578 nan 8.150 nan 0.000 0.482 310 S N -0.694 115.056 115.700 0.083 0.000 2.632 310 S HA 0.388 4.858 4.470 0.001 0.000 0.267 310 S C 1.224 175.868 174.600 0.074 0.000 1.276 310 S CA -0.376 57.884 58.200 0.101 0.000 0.998 310 S CB 0.716 63.960 63.200 0.073 0.000 0.953 310 S HN 0.289 nan 8.310 nan 0.000 0.547 311 L N 0.616 121.843 121.223 0.007 0.000 1.971 311 L HA -0.088 4.252 4.340 0.001 0.000 0.215 311 L C 1.874 178.781 176.870 0.062 0.000 1.072 311 L CA 2.062 56.789 54.840 -0.188 0.000 0.758 311 L CB -1.144 40.331 42.059 -0.972 0.000 0.889 311 L HN 0.850 nan 8.230 nan 0.000 0.433 312 L N -1.101 120.084 121.223 -0.064 0.000 2.375 312 L HA -0.015 4.325 4.340 0.001 0.000 0.215 312 L C 0.952 177.877 176.870 0.092 0.000 1.108 312 L CA 0.253 55.092 54.840 -0.000 0.000 0.830 312 L CB -0.055 41.760 42.059 -0.407 0.000 0.959 312 L HN 0.459 nan 8.230 nan 0.000 0.457 313 Q N -0.242 119.606 119.800 0.080 0.000 2.487 313 Q HA -0.181 4.160 4.340 0.001 0.000 0.279 313 Q C -0.682 175.320 176.000 0.004 0.000 1.228 313 Q CA 0.041 55.896 55.803 0.087 0.000 0.873 313 Q CB -1.487 27.377 28.738 0.211 0.000 1.260 313 Q HN 0.213 nan 8.270 nan 0.000 0.471 314 V N 0.439 120.318 119.914 -0.058 0.000 2.628 314 V HA 0.443 4.563 4.120 0.001 0.000 0.306 314 V C -0.100 175.959 176.094 -0.059 0.000 1.045 314 V CA -0.491 61.757 62.300 -0.086 0.000 0.905 314 V CB 2.020 33.752 31.823 -0.152 0.000 0.997 314 V HN 0.249 nan 8.190 nan 0.000 0.436 315 E N 2.870 123.038 120.200 -0.052 0.000 2.187 315 E HA 0.403 4.754 4.350 0.001 0.000 0.268 315 E C -0.986 175.568 176.600 -0.077 0.000 0.896 315 E CA -0.598 55.776 56.400 -0.043 0.000 0.766 315 E CB 1.818 31.506 29.700 -0.021 0.000 1.142 315 E HN 0.706 nan 8.360 nan 0.000 0.408 316 Q N 3.405 123.137 119.800 -0.114 0.000 2.274 316 Q HA 0.284 4.624 4.340 0.001 0.000 0.256 316 Q C -1.051 174.759 176.000 -0.317 0.000 0.927 316 Q CA -0.654 55.029 55.803 -0.201 0.000 0.939 316 Q CB 1.377 29.980 28.738 -0.225 0.000 1.201 316 Q HN 0.356 nan 8.270 nan 0.000 0.426 317 V N 4.801 124.588 119.914 -0.213 0.000 2.614 317 V HA 0.038 4.158 4.120 0.001 0.000 0.291 317 V C 0.029 175.993 176.094 -0.217 0.000 1.049 317 V CA -0.218 61.990 62.300 -0.153 0.000 1.038 317 V CB 0.897 32.688 31.823 -0.053 0.000 0.980 317 V HN 0.761 nan 8.190 nan 0.000 0.481 318 H N 5.619 124.728 119.070 0.064 0.000 2.818 318 H HA 0.253 4.810 4.556 0.001 0.000 0.269 318 H C 0.120 175.500 175.328 0.087 0.000 1.277 318 H CA -0.498 55.601 56.048 0.085 0.000 1.290 318 H CB 0.676 30.494 29.762 0.093 0.000 1.479 318 H HN 0.426 nan 8.280 nan 0.000 0.507 319 M N 3.085 122.784 119.600 0.165 0.000 2.628 319 M HA -0.032 4.449 4.480 0.001 0.000 0.326 319 M C 0.996 177.399 176.300 0.171 0.000 1.613 319 M CA 0.448 55.834 55.300 0.143 0.000 1.387 319 M CB -0.429 32.243 32.600 0.120 0.000 1.761 319 M HN 0.530 nan 8.290 nan 0.000 0.459 320 E N 1.176 121.467 120.200 0.152 0.000 2.472 320 E HA -0.099 4.252 4.350 0.001 0.000 0.200 320 E C 0.736 177.411 176.600 0.125 0.000 1.046 320 E CA 0.175 56.657 56.400 0.136 0.000 0.871 320 E CB 0.360 30.125 29.700 0.108 0.000 0.806 320 E HN 0.626 nan 8.360 nan 0.000 0.533 321 E N 1.165 121.443 120.200 0.131 0.000 4.166 321 E HA -0.089 4.262 4.350 0.001 0.000 0.527 321 E C -2.086 174.597 176.600 0.137 0.000 1.527 321 E CA -0.183 56.294 56.400 0.129 0.000 3.315 321 E CB -0.666 29.121 29.700 0.145 0.000 1.030 321 E HN -0.018 nan 8.360 nan 0.000 0.482 322 P HA -0.025 nan 4.420 nan 0.000 0.266 322 P C -0.844 176.568 177.300 0.185 0.000 1.215 322 P CA 0.500 63.688 63.100 0.147 0.000 0.763 322 P CB 0.456 32.245 31.700 0.150 0.000 0.806 323 V N 0.442 120.450 119.914 0.158 0.000 3.159 323 V HA 0.802 4.922 4.120 0.001 0.000 0.308 323 V C 0.063 176.218 176.094 0.101 0.000 1.190 323 V CA -0.828 61.577 62.300 0.176 0.000 1.037 323 V CB 1.693 33.619 31.823 0.172 0.000 1.060 323 V HN 0.545 nan 8.190 nan 0.000 0.437 324 T N -1.921 112.672 114.554 0.065 0.000 2.814 324 T HA 0.322 4.673 4.350 0.001 0.000 0.284 324 T C 0.635 175.227 174.700 -0.180 0.000 0.998 324 T CA 0.649 62.680 62.100 -0.114 0.000 0.935 324 T CB 0.745 69.448 68.868 -0.275 0.000 1.167 324 T HN 0.851 nan 8.240 nan 0.000 0.545 325 D N -0.737 119.482 120.400 -0.303 0.000 2.378 325 D HA 0.008 4.648 4.640 0.001 0.000 0.222 325 D C 1.392 177.467 176.300 -0.376 0.000 0.980 325 D CA 0.831 54.661 54.000 -0.283 0.000 0.907 325 D CB -0.313 40.302 40.800 -0.310 0.000 0.899 325 D HN 0.522 nan 8.370 nan 0.000 0.527 326 M N -1.830 117.423 119.600 -0.577 0.000 2.371 326 M HA 0.231 4.711 4.480 0.001 0.000 0.246 326 M C 1.304 177.494 176.300 -0.183 0.000 1.103 326 M CA 0.450 55.269 55.300 -0.801 0.000 1.010 326 M CB 0.935 32.476 32.600 -1.764 0.000 1.457 326 M HN 0.089 nan 8.290 nan 0.000 0.486 327 G N 0.111 108.905 108.800 -0.009 0.000 2.159 327 G HA2 -0.200 3.760 3.960 0.001 0.000 0.256 327 G HA3 -0.200 3.760 3.960 0.001 0.000 0.256 327 G C -0.626 174.521 174.900 0.411 0.000 0.977 327 G CA -0.429 44.796 45.100 0.208 0.000 0.652 327 G HN 0.440 nan 8.290 nan 0.000 0.531 328 W N 1.955 123.308 121.300 0.089 0.000 2.345 328 W HA 0.574 5.234 4.660 0.001 0.000 0.308 328 W C 0.720 177.331 176.519 0.154 0.000 1.273 328 W CA -1.709 55.711 57.345 0.125 0.000 1.243 328 W CB 0.312 29.825 29.460 0.089 0.000 1.260 328 W HN 0.368 nan 8.180 nan 0.000 0.509 329 E N 2.946 123.372 120.200 0.376 0.000 2.398 329 E HA 0.069 4.419 4.350 0.001 0.000 0.263 329 E C -0.567 176.268 176.600 0.391 0.000 1.046 329 E CA -0.237 56.356 56.400 0.321 0.000 0.908 329 E CB 0.648 30.503 29.700 0.257 0.000 0.963 329 E HN 0.098 nan 8.360 nan 0.000 0.431 330 I N 4.733 125.534 120.570 0.383 0.000 2.306 330 I HA 0.139 4.310 4.170 0.001 0.000 0.288 330 I C -0.540 175.800 176.117 0.373 0.000 1.036 330 I CA -0.318 61.249 61.300 0.445 0.000 1.221 330 I CB 0.227 38.470 38.000 0.404 0.000 1.385 330 I HN 0.543 nan 8.210 nan 0.000 0.472 331 H N 8.111 127.358 119.070 0.295 0.000 2.448 331 H HA 0.346 4.902 4.556 0.001 0.000 0.237 331 H C -1.768 173.630 175.328 0.118 0.000 1.391 331 H CA -1.250 54.913 56.048 0.191 0.000 1.477 331 H CB 1.305 31.203 29.762 0.226 0.000 1.520 331 H HN 0.266 nan 8.280 nan 0.000 0.502 332 P HA -0.257 nan 4.420 nan 0.000 0.217 332 P C 1.434 178.669 177.300 -0.108 0.000 1.148 332 P CA 1.184 64.014 63.100 -0.451 0.000 0.828 332 P CB 0.629 31.976 31.700 -0.588 0.000 0.783 333 E N 0.236 120.352 120.200 -0.139 0.000 2.085 333 E HA -0.147 4.204 4.350 0.001 0.000 0.194 333 E C 2.041 178.720 176.600 0.132 0.000 0.994 333 E CA 1.442 57.837 56.400 -0.010 0.000 0.801 333 E CB -0.271 29.388 29.700 -0.069 0.000 0.743 333 E HN 0.118 nan 8.360 nan 0.000 0.453 334 S N 0.171 116.025 115.700 0.257 0.000 2.383 334 S HA -0.167 4.303 4.470 0.001 0.000 0.229 334 S C 1.485 176.086 174.600 0.001 0.000 1.030 334 S CA 1.160 59.432 58.200 0.120 0.000 1.002 334 S CB -0.473 62.978 63.200 0.417 0.000 0.829 334 S HN 0.411 nan 8.310 nan 0.000 0.467 335 F N 0.590 120.395 119.950 -0.241 0.000 2.095 335 F HA -0.253 4.275 4.527 0.001 0.000 0.298 335 F C 2.298 177.907 175.800 -0.318 0.000 1.104 335 F CA 1.535 59.158 58.000 -0.627 0.000 1.232 335 F CB -0.255 38.498 39.000 -0.412 0.000 0.987 335 F HN 0.296 nan 8.300 nan 0.000 0.475 336 Y N 1.560 121.738 120.300 -0.204 0.000 2.181 336 Y HA -0.225 4.325 4.550 0.001 0.000 0.288 336 Y C 2.241 178.031 175.900 -0.184 0.000 1.146 336 Y CA 1.674 59.640 58.100 -0.223 0.000 1.164 336 Y CB -0.456 37.955 38.460 -0.081 0.000 0.982 336 Y HN -0.151 nan 8.280 nan 0.000 0.515 337 K N 0.174 120.430 120.400 -0.239 0.000 2.097 337 K HA -0.147 4.173 4.320 0.001 0.000 0.205 337 K C 2.070 178.504 176.600 -0.277 0.000 1.050 337 K CA 1.344 57.442 56.287 -0.315 0.000 0.938 337 K CB -0.735 31.544 32.500 -0.367 0.000 0.718 337 K HN 0.417 nan 8.250 nan 0.000 0.442 338 L N 1.166 122.258 121.223 -0.217 0.000 2.044 338 L HA -0.067 4.274 4.340 0.001 0.000 0.205 338 L C 2.088 178.839 176.870 -0.197 0.000 1.075 338 L CA 1.289 56.097 54.840 -0.054 0.000 0.747 338 L CB -0.410 41.692 42.059 0.072 0.000 0.903 338 L HN 0.035 nan 8.230 nan 0.000 0.435 339 L N -0.930 120.016 121.223 -0.462 0.000 2.079 339 L HA -0.220 4.121 4.340 0.001 0.000 0.210 339 L C 2.348 178.822 176.870 -0.659 0.000 1.081 339 L CA 1.740 56.092 54.840 -0.813 0.000 0.752 339 L CB -0.968 40.188 42.059 -1.506 0.000 0.896 339 L HN 0.321 nan 8.230 nan 0.000 0.433 340 T N -1.043 113.241 114.554 -0.451 0.000 2.737 340 T HA -0.218 4.133 4.350 0.001 0.000 0.265 340 T C 2.013 176.673 174.700 -0.068 0.000 1.038 340 T CA 1.283 63.296 62.100 -0.145 0.000 1.144 340 T CB -0.162 68.520 68.868 -0.309 0.000 0.866 340 T HN 0.251 nan 8.240 nan 0.000 0.434 341 R N 0.493 120.943 120.500 -0.084 0.000 2.120 341 R HA 0.036 4.377 4.340 0.001 0.000 0.234 341 R C 2.272 178.578 176.300 0.011 0.000 1.123 341 R CA 1.186 57.277 56.100 -0.015 0.000 0.975 341 R CB -0.367 29.965 30.300 0.053 0.000 0.866 341 R HN 0.393 nan 8.270 nan 0.000 0.446 342 I N 0.248 120.841 120.570 0.038 0.000 2.439 342 I HA -0.174 3.997 4.170 0.001 0.000 0.251 342 I C 2.176 178.327 176.117 0.056 0.000 1.139 342 I CA 1.076 62.455 61.300 0.133 0.000 1.438 342 I CB -0.101 37.946 38.000 0.078 0.000 1.085 342 I HN 0.285 nan 8.210 nan 0.000 0.427 343 E N 1.430 121.659 120.200 0.048 0.000 2.076 343 E HA -0.220 4.130 4.350 0.001 0.000 0.190 343 E C 2.164 178.751 176.600 -0.021 0.000 0.979 343 E CA 1.147 57.593 56.400 0.077 0.000 0.807 343 E CB 0.023 29.858 29.700 0.224 0.000 0.761 343 E HN 0.202 nan 8.360 nan 0.000 0.454 344 K N 0.202 120.575 120.400 -0.046 0.000 2.009 344 K HA -0.107 4.214 4.320 0.001 0.000 0.210 344 K C -0.092 176.385 176.600 -0.206 0.000 1.049 344 K CA 1.577 57.804 56.287 -0.099 0.000 0.929 344 K CB -0.077 32.370 32.500 -0.089 0.000 0.714 344 K HN 0.158 nan 8.250 nan 0.000 0.440 345 D N -1.582 118.608 120.400 -0.352 0.000 2.387 345 D HA 0.163 4.803 4.640 0.001 0.000 0.255 345 D C 0.880 176.735 176.300 -0.742 0.000 1.081 345 D CA -0.239 53.328 54.000 -0.723 0.000 0.994 345 D CB 0.635 40.674 40.800 -1.269 0.000 1.127 345 D HN 0.054 nan 8.370 nan 0.000 0.513 346 F N -0.373 119.358 119.950 -0.365 0.000 2.526 346 F HA -0.423 4.105 4.527 0.001 0.000 0.739 346 F C 2.416 177.522 175.800 -1.156 0.000 0.508 346 F CA 1.522 58.949 58.000 -0.955 0.000 0.778 346 F CB -2.129 36.208 39.000 -1.105 0.000 1.587 346 F HN 0.404 nan 8.300 nan 0.000 0.275 347 S N 1.214 116.465 115.700 -0.748 0.000 2.399 347 S HA -0.151 4.319 4.470 0.001 0.000 0.231 347 S C 0.775 175.350 174.600 -0.041 0.000 1.022 347 S CA 1.259 59.299 58.200 -0.267 0.000 0.983 347 S CB -0.854 62.337 63.200 -0.015 0.000 0.803 347 S HN 0.609 nan 8.310 nan 0.000 0.480 348 K N 1.884 122.243 120.400 -0.069 0.000 3.985 348 K HA -0.174 4.147 4.320 0.001 0.000 0.274 348 K C 1.037 177.658 176.600 0.035 0.000 0.799 348 K CA 0.178 56.454 56.287 -0.018 0.000 0.661 348 K CB -2.036 30.442 32.500 -0.037 0.000 1.778 348 K HN 0.795 nan 8.250 nan 0.000 0.429 349 G N -0.414 108.424 108.800 0.062 0.000 2.424 349 G HA2 -0.276 3.684 3.960 0.001 0.000 0.207 349 G HA3 -0.276 3.684 3.960 0.001 0.000 0.207 349 G C 0.083 175.054 174.900 0.119 0.000 1.061 349 G CA -0.217 44.929 45.100 0.077 0.000 0.657 349 G HN 0.337 nan 8.290 nan 0.000 0.508 350 L N 3.699 125.012 121.223 0.151 0.000 2.529 350 L HA 0.451 4.791 4.340 0.001 0.000 0.287 350 L C -1.774 175.230 176.870 0.223 0.000 1.241 350 L CA -0.627 54.333 54.840 0.201 0.000 0.857 350 L CB 0.058 42.277 42.059 0.267 0.000 1.113 350 L HN 0.113 nan 8.230 nan 0.000 0.504 351 P HA 0.194 nan 4.420 nan 0.000 0.267 351 P C -0.866 176.618 177.300 0.306 0.000 1.205 351 P CA 0.392 63.647 63.100 0.258 0.000 0.765 351 P CB 0.396 32.259 31.700 0.272 0.000 0.828 352 I N 3.837 124.566 120.570 0.265 0.000 2.412 352 I HA 0.358 4.528 4.170 0.001 0.000 0.296 352 I C -0.335 175.896 176.117 0.190 0.000 0.987 352 I CA -0.749 60.709 61.300 0.262 0.000 1.180 352 I CB 1.274 39.422 38.000 0.246 0.000 1.340 352 I HN 0.077 nan 8.210 nan 0.000 0.455 353 L N 6.940 128.273 121.223 0.183 0.000 2.410 353 L HA 0.494 4.834 4.340 0.001 0.000 0.270 353 L C -0.472 176.470 176.870 0.120 0.000 0.983 353 L CA -0.249 54.622 54.840 0.052 0.000 0.822 353 L CB 1.871 43.820 42.059 -0.183 0.000 1.285 353 L HN 0.386 nan 8.230 nan 0.000 0.409 354 I N 3.226 123.900 120.570 0.172 0.000 2.269 354 I HA 0.128 4.299 4.170 0.001 0.000 0.293 354 I C 1.114 177.297 176.117 0.111 0.000 1.106 354 I CA -0.028 61.387 61.300 0.191 0.000 1.248 354 I CB 0.937 39.135 38.000 0.331 0.000 1.444 354 I HN 0.766 nan 8.210 nan 0.000 0.497 355 T N 1.256 115.794 114.554 -0.026 0.000 3.088 355 T HA 0.162 4.512 4.350 0.001 0.000 0.259 355 T C 0.523 175.201 174.700 -0.037 0.000 1.122 355 T CA 0.394 62.368 62.100 -0.210 0.000 1.095 355 T CB -0.017 68.694 68.868 -0.261 0.000 0.930 355 T HN 0.546 nan 8.240 nan 0.000 0.508 356 E N 0.801 120.990 120.200 -0.018 0.000 2.343 356 E HA 0.399 4.749 4.350 0.001 0.000 0.286 356 E C -1.491 175.020 176.600 -0.148 0.000 0.915 356 E CA -0.625 55.791 56.400 0.026 0.000 0.784 356 E CB 1.671 31.329 29.700 -0.070 0.000 1.251 356 E HN 0.290 nan 8.360 nan 0.000 0.407 357 N N 2.146 120.843 118.700 -0.004 0.000 2.554 357 N HA 0.520 5.260 4.740 0.001 0.000 0.271 357 N C -1.187 174.538 175.510 0.359 0.000 1.081 357 N CA -0.210 52.841 53.050 0.001 0.000 0.994 357 N CB 1.953 40.467 38.487 0.044 0.000 1.641 357 N HN 0.656 nan 8.380 nan 0.000 0.511 358 G N 1.096 110.188 108.800 0.486 0.000 2.341 358 G HA2 0.728 4.688 3.960 0.001 0.000 0.299 358 G HA3 0.728 4.688 3.960 0.001 0.000 0.299 358 G C -2.082 172.784 174.900 -0.056 0.000 1.274 358 G CA 0.018 45.357 45.100 0.399 0.000 0.853 358 G HN 0.761 nan 8.290 nan 0.000 0.493 359 A N -1.610 120.953 122.820 -0.428 0.000 2.606 359 A HA 0.984 5.304 4.320 0.001 0.000 0.293 359 A C -0.642 176.179 177.584 -1.271 0.000 1.082 359 A CA 0.242 51.692 52.037 -0.979 0.000 0.685 359 A CB 1.319 19.600 19.000 -1.199 0.000 1.284 359 A HN 2.427 nan 8.150 nan 0.000 0.408 360 A N 2.069 124.034 122.820 -1.424 0.000 2.267 360 A HA 0.680 5.000 4.320 0.001 0.000 0.315 360 A C -0.287 176.924 177.584 -0.621 0.000 1.297 360 A CA -0.360 51.009 52.037 -1.113 0.000 0.865 360 A CB 0.014 18.268 19.000 -1.244 0.000 1.165 360 A HN 0.728 nan 8.150 nan 0.000 0.513 361 M N 1.116 120.466 119.600 -0.417 0.000 2.724 361 M HA 0.489 4.970 4.480 0.001 0.000 0.310 361 M C 0.053 176.236 176.300 -0.194 0.000 1.217 361 M CA -0.560 54.584 55.300 -0.260 0.000 0.894 361 M CB 1.244 33.730 32.600 -0.190 0.000 1.719 361 M HN 0.637 nan 8.290 nan 0.000 0.479 362 R N 1.244 121.663 120.500 -0.134 0.000 2.351 362 R HA 0.220 4.561 4.340 0.001 0.000 0.318 362 R C -0.954 175.303 176.300 -0.072 0.000 1.055 362 R CA -0.217 55.828 56.100 -0.091 0.000 0.968 362 R CB 0.098 30.360 30.300 -0.064 0.000 0.974 362 R HN 0.438 nan 8.270 nan 0.000 0.439 363 D N 2.213 122.581 120.400 -0.053 0.000 2.175 363 D HA 0.134 4.774 4.640 0.001 0.000 0.248 363 D C -0.310 175.969 176.300 -0.034 0.000 1.047 363 D CA -0.136 53.842 54.000 -0.037 0.000 0.883 363 D CB 1.580 42.387 40.800 0.011 0.000 1.180 363 D HN 0.452 nan 8.370 nan 0.000 0.438 364 E N 2.183 122.345 120.200 -0.064 0.000 2.260 364 E HA 0.314 4.665 4.350 0.001 0.000 0.266 364 E C -1.358 175.168 176.600 -0.124 0.000 0.887 364 E CA -0.640 55.716 56.400 -0.074 0.000 0.777 364 E CB 1.289 30.956 29.700 -0.055 0.000 1.205 364 E HN 0.291 nan 8.360 nan 0.000 0.414 365 L N 5.250 126.371 121.223 -0.170 0.000 2.278 365 L HA 0.356 4.697 4.340 0.001 0.000 0.287 365 L C -1.108 175.682 176.870 -0.134 0.000 1.072 365 L CA -0.507 54.200 54.840 -0.222 0.000 0.819 365 L CB 0.966 42.819 42.059 -0.342 0.000 1.176 365 L HN 0.430 nan 8.230 nan 0.000 0.435 366 V N 4.898 124.745 119.914 -0.112 0.000 2.409 366 V HA 0.268 4.389 4.120 0.001 0.000 0.291 366 V C 0.083 176.135 176.094 -0.070 0.000 1.020 366 V CA -0.968 61.286 62.300 -0.077 0.000 0.848 366 V CB 1.417 33.204 31.823 -0.061 0.000 0.990 366 V HN 0.847 nan 8.190 nan 0.000 0.430 367 N N 4.236 122.901 118.700 -0.059 0.000 2.678 367 N HA -0.212 4.528 4.740 0.001 0.000 0.268 367 N C 1.223 176.699 175.510 -0.056 0.000 1.010 367 N CA 1.164 54.184 53.050 -0.049 0.000 0.784 367 N CB -0.470 37.995 38.487 -0.038 0.000 0.905 367 N HN 1.472 nan 8.380 nan 0.000 0.552 368 G N 0.111 108.869 108.800 -0.071 0.000 2.321 368 G HA2 -0.320 3.641 3.960 0.001 0.000 0.287 368 G HA3 -0.320 3.641 3.960 0.001 0.000 0.287 368 G C -0.008 174.844 174.900 -0.081 0.000 1.018 368 G CA 1.267 46.321 45.100 -0.076 0.000 0.855 368 G HN 0.922 nan 8.290 nan 0.000 0.507 369 Q N -1.515 118.228 119.800 -0.094 0.000 2.377 369 Q HA 0.722 5.062 4.340 0.001 0.000 0.279 369 Q C -1.335 174.600 176.000 -0.109 0.000 1.049 369 Q CA -1.412 54.340 55.803 -0.085 0.000 0.825 369 Q CB 1.534 30.239 28.738 -0.054 0.000 1.401 369 Q HN 0.223 nan 8.270 nan 0.000 0.404 370 I N 2.022 122.531 120.570 -0.100 0.000 2.405 370 I HA 0.192 4.362 4.170 0.001 0.000 0.280 370 I C -0.496 175.581 176.117 -0.066 0.000 1.027 370 I CA -0.199 61.038 61.300 -0.105 0.000 1.161 370 I CB 1.554 39.485 38.000 -0.116 0.000 1.300 370 I HN 0.659 nan 8.210 nan 0.000 0.463 371 E N 5.110 125.273 120.200 -0.062 0.000 2.148 371 E HA 0.028 4.378 4.350 0.001 0.000 0.308 371 E C -0.436 176.132 176.600 -0.054 0.000 1.278 371 E CA -0.109 56.261 56.400 -0.049 0.000 1.368 371 E CB -0.157 29.517 29.700 -0.043 0.000 1.229 371 E HN 0.486 nan 8.360 nan 0.000 0.494 372 D N 1.237 121.604 120.400 -0.056 0.000 2.801 372 D HA -0.027 4.613 4.640 0.001 0.000 0.232 372 D C 0.515 176.772 176.300 -0.071 0.000 1.128 372 D CA -0.222 53.739 54.000 -0.065 0.000 1.003 372 D CB 0.391 41.150 40.800 -0.068 0.000 1.110 372 D HN -0.042 nan 8.370 nan 0.000 0.477 373 T N 0.195 114.707 114.554 -0.069 0.000 2.803 373 T HA -0.121 4.230 4.350 0.001 0.000 0.269 373 T C 1.977 176.630 174.700 -0.079 0.000 1.052 373 T CA 1.625 63.675 62.100 -0.083 0.000 1.136 373 T CB -0.216 68.613 68.868 -0.064 0.000 0.864 373 T HN 0.577 nan 8.240 nan 0.000 0.467 374 G N 1.212 109.977 108.800 -0.057 0.000 2.453 374 G HA2 -0.254 3.706 3.960 0.001 0.000 0.215 374 G HA3 -0.254 3.706 3.960 0.001 0.000 0.215 374 G C 1.480 176.370 174.900 -0.017 0.000 1.201 374 G CA 0.603 45.683 45.100 -0.033 0.000 0.784 374 G HN 0.406 nan 8.290 nan 0.000 0.545 375 R N 0.119 120.587 120.500 -0.054 0.000 2.303 375 R HA -0.039 4.301 4.340 0.001 0.000 0.225 375 R C 2.422 178.725 176.300 0.005 0.000 1.114 375 R CA 1.177 57.252 56.100 -0.042 0.000 1.007 375 R CB -0.145 30.098 30.300 -0.095 0.000 0.861 375 R HN 0.488 nan 8.270 nan 0.000 0.471 376 Q N 0.241 120.004 119.800 -0.061 0.000 2.107 376 Q HA -0.052 4.288 4.340 0.001 0.000 0.195 376 Q C 1.539 177.416 176.000 -0.205 0.000 0.964 376 Q CA 0.672 56.365 55.803 -0.184 0.000 0.833 376 Q CB 0.202 28.779 28.738 -0.267 0.000 0.910 376 Q HN 0.300 nan 8.270 nan 0.000 0.465 377 R N -0.488 119.941 120.500 -0.118 0.000 2.377 377 R HA -0.157 4.183 4.340 0.001 0.000 0.207 377 R C 1.619 177.937 176.300 0.031 0.000 1.075 377 R CA 0.880 56.930 56.100 -0.084 0.000 1.035 377 R CB -0.094 30.183 30.300 -0.038 0.000 0.857 377 R HN 0.337 nan 8.270 nan 0.000 0.475 378 Y N 0.427 120.719 120.300 -0.013 0.000 2.353 378 Y HA 0.101 4.652 4.550 0.001 0.000 0.294 378 Y C 1.813 177.847 175.900 0.224 0.000 1.135 378 Y CA 0.554 58.737 58.100 0.140 0.000 1.176 378 Y CB 0.056 38.567 38.460 0.086 0.000 1.124 378 Y HN -0.173 nan 8.280 nan 0.000 0.537 379 I N 0.458 121.254 120.570 0.377 0.000 2.202 379 I HA -0.251 3.919 4.170 0.001 0.000 0.242 379 I C 2.468 178.691 176.117 0.176 0.000 1.091 379 I CA 1.871 63.404 61.300 0.389 0.000 1.368 379 I CB -0.456 37.801 38.000 0.427 0.000 1.058 379 I HN 0.314 nan 8.210 nan 0.000 0.410 380 E N 1.158 121.261 120.200 -0.162 0.000 2.038 380 E HA -0.268 4.083 4.350 0.001 0.000 0.195 380 E C 2.094 178.640 176.600 -0.091 0.000 1.000 380 E CA 1.467 57.657 56.400 -0.349 0.000 0.803 380 E CB 0.080 29.375 29.700 -0.675 0.000 0.750 380 E HN 0.329 nan 8.360 nan 0.000 0.448 381 E N 0.066 120.227 120.200 -0.065 0.000 2.085 381 E HA -0.205 4.146 4.350 0.001 0.000 0.194 381 E C 2.020 178.609 176.600 -0.020 0.000 0.994 381 E CA 1.396 57.759 56.400 -0.062 0.000 0.801 381 E CB -0.502 29.138 29.700 -0.101 0.000 0.743 381 E HN 0.506 nan 8.360 nan 0.000 0.453 382 H N -0.076 119.014 119.070 0.034 0.000 2.495 382 H HA 0.092 4.648 4.556 0.001 0.000 0.287 382 H C 2.053 177.618 175.328 0.394 0.000 1.033 382 H CA 0.561 56.756 56.048 0.245 0.000 1.307 382 H CB -0.048 29.835 29.762 0.201 0.000 1.401 382 H HN 0.039 nan 8.280 nan 0.000 0.555 383 L N 0.087 121.551 121.223 0.402 0.000 2.217 383 L HA -0.106 4.235 4.340 0.001 0.000 0.211 383 L C 1.895 179.095 176.870 0.549 0.000 1.107 383 L CA 0.998 56.119 54.840 0.468 0.000 0.783 383 L CB -0.087 42.222 42.059 0.415 0.000 0.919 383 L HN 0.238 nan 8.230 nan 0.000 0.442 384 K N -0.111 120.457 120.400 0.280 0.000 2.155 384 K HA -0.074 4.246 4.320 0.001 0.000 0.203 384 K C 2.177 178.901 176.600 0.206 0.000 1.052 384 K CA 1.082 57.386 56.287 0.028 0.000 0.948 384 K CB -0.081 32.240 32.500 -0.298 0.000 0.728 384 K HN 0.252 nan 8.250 nan 0.000 0.448 385 A N 0.983 123.924 122.820 0.201 0.000 1.898 385 A HA -0.157 4.164 4.320 0.001 0.000 0.216 385 A C 2.344 180.063 177.584 0.224 0.000 1.181 385 A CA 1.252 53.398 52.037 0.182 0.000 0.620 385 A CB -0.860 18.244 19.000 0.175 0.000 0.819 385 A HN 0.380 nan 8.150 nan 0.000 0.442 386 C N -1.451 118.015 119.300 0.277 0.000 2.435 386 C HA -0.060 4.401 4.460 0.001 0.000 0.279 386 C C 2.577 177.787 174.990 0.367 0.000 1.321 386 C CA 1.004 60.213 59.018 0.318 0.000 1.752 386 C CB -1.472 26.560 27.740 0.486 0.000 1.959 386 C HN 0.722 nan 8.230 nan 0.000 0.500 387 H N 1.042 120.249 119.070 0.229 0.000 2.357 387 H HA -0.060 4.497 4.556 0.001 0.000 0.301 387 H C 2.510 177.829 175.328 -0.016 0.000 1.082 387 H CA 1.519 57.504 56.048 -0.104 0.000 1.342 387 H CB -0.234 29.449 29.762 -0.131 0.000 1.389 387 H HN 0.419 nan 8.280 nan 0.000 0.511 388 R N -0.428 120.229 120.500 0.263 0.000 2.115 388 R HA -0.132 4.208 4.340 0.001 0.000 0.230 388 R C 2.231 178.681 176.300 0.249 0.000 1.111 388 R CA 1.077 57.285 56.100 0.181 0.000 0.976 388 R CB -0.409 29.917 30.300 0.044 0.000 0.870 388 R HN 0.239 nan 8.270 nan 0.000 0.445 389 F N 1.273 121.342 119.950 0.199 0.000 2.134 389 F HA 0.010 4.537 4.527 0.001 0.000 0.299 389 F C 0.895 176.706 175.800 0.019 0.000 1.097 389 F CA 0.838 58.915 58.000 0.128 0.000 1.264 389 F CB -0.082 38.919 39.000 0.002 0.000 1.001 389 F HN -0.135 nan 8.300 nan 0.000 0.479 390 I N 0.053 120.524 120.570 -0.165 0.000 3.418 390 I HA 0.067 4.237 4.170 0.001 0.000 0.279 390 I C 1.706 177.642 176.117 -0.302 0.000 1.143 390 I CA 0.483 61.592 61.300 -0.318 0.000 0.983 390 I CB 0.599 38.416 38.000 -0.305 0.000 1.558 390 I HN 0.183 nan 8.210 nan 0.000 0.766 391 E N 0.572 120.587 120.200 -0.309 0.000 5.086 391 E HA -0.312 4.039 4.350 0.001 0.000 0.187 391 E C 0.931 177.439 176.600 -0.154 0.000 1.056 391 E CA 2.256 58.515 56.400 -0.236 0.000 2.105 391 E CB -0.932 28.626 29.700 -0.236 0.000 1.787 391 E HN 0.738 nan 8.360 nan 0.000 0.445 392 E N -1.141 118.967 120.200 -0.153 0.000 2.476 392 E HA 0.344 4.695 4.350 0.001 0.000 0.196 392 E C 1.091 177.586 176.600 -0.174 0.000 1.029 392 E CA 0.395 56.732 56.400 -0.105 0.000 0.896 392 E CB 0.500 30.202 29.700 0.004 0.000 1.012 392 E HN 0.524 nan 8.360 nan 0.000 0.475 393 G N 0.964 109.616 108.800 -0.245 0.000 2.179 393 G HA2 -0.222 3.739 3.960 0.001 0.000 0.220 393 G HA3 -0.222 3.739 3.960 0.001 0.000 0.220 393 G C 0.567 175.231 174.900 -0.394 0.000 0.990 393 G CA -0.346 44.606 45.100 -0.247 0.000 0.646 393 G HN 0.439 nan 8.290 nan 0.000 0.517 394 G N -0.342 107.982 108.800 -0.794 0.000 2.491 394 G HA2 0.428 4.389 3.960 0.001 0.000 0.238 394 G HA3 0.428 4.389 3.960 0.001 0.000 0.238 394 G C 0.417 174.994 174.900 -0.539 0.000 1.277 394 G CA -0.058 44.180 45.100 -1.436 0.000 0.851 394 G HN 0.204 nan 8.290 nan 0.000 0.573 395 Q N 0.479 120.218 119.800 -0.103 0.000 2.579 395 Q HA 0.144 4.485 4.340 0.001 0.000 0.344 395 Q C -0.105 176.064 176.000 0.282 0.000 0.997 395 Q CA -0.514 55.359 55.803 0.116 0.000 0.991 395 Q CB 0.546 29.367 28.738 0.139 0.000 1.279 395 Q HN 0.328 nan 8.270 nan 0.000 0.420 396 L N 1.419 122.868 121.223 0.377 0.000 2.278 396 L HA 0.168 4.508 4.340 0.001 0.000 0.287 396 L C 0.652 177.756 176.870 0.390 0.000 1.072 396 L CA 0.476 55.588 54.840 0.454 0.000 0.819 396 L CB 0.647 43.091 42.059 0.641 0.000 1.176 396 L HN -0.086 nan 8.230 nan 0.000 0.435 397 K N 3.847 124.295 120.400 0.079 0.000 2.374 397 K HA 0.516 4.836 4.320 0.001 0.000 0.202 397 K C 0.331 176.379 176.600 -0.920 0.000 1.040 397 K CA 0.330 56.496 56.287 -0.201 0.000 1.085 397 K CB 1.060 33.512 32.500 -0.080 0.000 0.873 397 K HN 0.710 nan 8.250 nan 0.000 0.539 398 G N 0.410 108.597 108.800 -1.022 0.000 2.547 398 G HA2 0.409 4.370 3.960 0.001 0.000 0.291 398 G HA3 0.409 4.370 3.960 0.001 0.000 0.291 398 G C -2.365 172.302 174.900 -0.388 0.000 1.471 398 G CA -0.604 43.794 45.100 -1.170 0.000 0.798 398 G HN -0.005 nan 8.290 nan 0.000 0.504 399 Y N 0.216 120.298 120.300 -0.363 0.000 2.401 399 Y HA 0.722 5.272 4.550 0.001 0.000 0.330 399 Y C -2.009 174.032 175.900 0.235 0.000 1.071 399 Y CA -1.755 56.472 58.100 0.213 0.000 1.049 399 Y CB 1.705 40.455 38.460 0.483 0.000 1.239 399 Y HN 0.437 nan 8.280 nan 0.000 0.437 400 F N 6.241 126.126 119.950 -0.109 0.000 2.382 400 F HA 0.394 4.921 4.527 0.001 0.000 0.361 400 F C -0.148 175.576 175.800 -0.126 0.000 1.109 400 F CA -1.099 56.911 58.000 0.016 0.000 1.031 400 F CB 1.458 40.449 39.000 -0.015 0.000 1.234 400 F HN 0.363 nan 8.300 nan 0.000 0.445 401 V N 6.237 126.261 119.914 0.185 0.000 2.493 401 V HA -0.076 4.045 4.120 0.001 0.000 0.292 401 V C -0.090 176.095 176.094 0.152 0.000 1.016 401 V CA -0.365 62.019 62.300 0.139 0.000 1.097 401 V CB 0.102 31.872 31.823 -0.087 0.000 0.947 401 V HN 0.817 nan 8.190 nan 0.000 0.479 402 W N 7.160 128.513 121.300 0.087 0.000 2.303 402 W HA 0.390 5.050 4.660 0.001 0.000 0.318 402 W C 0.283 176.892 176.519 0.150 0.000 1.362 402 W CA 0.242 57.658 57.345 0.119 0.000 1.234 402 W CB 0.822 30.377 29.460 0.158 0.000 1.248 402 W HN 0.929 nan 8.180 nan 0.000 0.546 403 S N 5.179 120.096 115.700 -1.305 0.000 3.600 403 S HA -0.292 4.178 4.470 0.001 0.000 0.695 403 S C 0.066 174.392 174.600 -0.456 0.000 0.535 403 S CA 0.163 57.630 58.200 -1.222 0.000 1.453 403 S CB -1.606 60.934 63.200 -1.099 0.000 0.928 403 S HN 0.634 nan 8.310 nan 0.000 1.029 404 F N 5.377 125.044 119.950 -0.472 0.000 2.163 404 F HA 0.333 4.860 4.527 0.001 0.000 0.297 404 F C 0.777 176.429 175.800 -0.247 0.000 1.094 404 F CA 1.444 59.252 58.000 -0.320 0.000 1.290 404 F CB 0.195 39.020 39.000 -0.291 0.000 1.017 404 F HN 0.569 nan 8.300 nan 0.000 0.483 405 L N 0.332 121.399 121.223 -0.261 0.000 2.333 405 L HA 0.336 4.676 4.340 0.001 0.000 0.269 405 L C -0.528 176.202 176.870 -0.233 0.000 1.010 405 L CA -1.409 53.262 54.840 -0.282 0.000 0.818 405 L CB 1.177 43.148 42.059 -0.146 0.000 1.306 405 L HN -0.235 nan 8.230 nan 0.000 0.430 406 D N 1.561 121.836 120.400 -0.208 0.000 2.399 406 D HA 0.235 4.875 4.640 0.001 0.000 0.241 406 D C -0.522 175.780 176.300 0.004 0.000 1.133 406 D CA 0.368 54.301 54.000 -0.111 0.000 0.890 406 D CB 0.929 41.632 40.800 -0.161 0.000 1.201 406 D HN 0.622 nan 8.370 nan 0.000 0.432 407 N N -0.694 118.042 118.700 0.059 0.000 3.316 407 N HA 0.261 5.001 4.740 0.001 0.000 0.300 407 N C -1.252 174.248 175.510 -0.017 0.000 1.567 407 N CA -0.914 52.184 53.050 0.080 0.000 0.821 407 N CB 0.179 38.615 38.487 -0.085 0.000 1.748 407 N HN 0.226 nan 8.380 nan 0.000 0.603 408 F N 1.235 120.957 119.950 -0.379 0.000 2.502 408 F HA 0.240 4.768 4.527 0.001 0.000 0.361 408 F C 0.286 175.677 175.800 -0.682 0.000 1.157 408 F CA -0.246 57.243 58.000 -0.851 0.000 1.096 408 F CB 0.248 38.738 39.000 -0.851 0.000 1.141 408 F HN 0.317 nan 8.300 nan 0.000 0.579 409 E N 7.485 127.172 120.200 -0.855 0.000 2.515 409 E HA -0.019 4.332 4.350 0.001 0.000 0.315 409 E C 0.126 176.430 176.600 -0.493 0.000 1.523 409 E CA 0.175 56.232 56.400 -0.570 0.000 1.704 409 E CB -0.537 29.049 29.700 -0.190 0.000 1.395 409 E HN 0.888 nan 8.360 nan 0.000 0.490 410 W N 0.719 121.534 121.300 -0.808 0.000 2.259 410 W HA -0.463 4.198 4.660 0.001 0.000 0.293 410 W C 1.962 178.308 176.519 -0.288 0.000 1.351 410 W CA 0.906 57.904 57.345 -0.577 0.000 1.295 410 W CB -1.568 27.728 29.460 -0.274 0.000 0.892 410 W HN 0.365 nan 8.180 nan 0.000 0.520 411 A N -1.133 121.946 122.820 0.433 0.000 2.070 411 A HA -0.124 4.196 4.320 0.001 0.000 0.220 411 A C 1.291 178.876 177.584 0.002 0.000 1.159 411 A CA 1.829 54.029 52.037 0.272 0.000 0.656 411 A CB -1.012 18.138 19.000 0.250 0.000 0.800 411 A HN 0.519 nan 8.150 nan 0.000 0.453 412 W N -0.623 120.664 121.300 -0.023 0.000 2.770 412 W HA 0.357 5.018 4.660 0.001 0.000 0.256 412 W C 1.729 178.124 176.519 -0.207 0.000 1.291 412 W CA 0.903 58.200 57.345 -0.080 0.000 1.396 412 W CB -0.337 29.079 29.460 -0.073 0.000 1.114 412 W HN 0.610 nan 8.180 nan 0.000 0.637 413 G N 0.768 109.394 108.800 -0.289 0.000 2.547 413 G HA2 -0.389 3.571 3.960 0.001 0.000 0.271 413 G HA3 -0.389 3.571 3.960 0.001 0.000 0.271 413 G C 0.043 174.625 174.900 -0.530 0.000 1.209 413 G CA 0.665 45.436 45.100 -0.549 0.000 0.959 413 G HN 0.253 nan 8.290 nan 0.000 0.563 414 Y N 1.700 121.956 120.300 -0.073 0.000 2.466 414 Y HA 0.306 4.857 4.550 0.001 0.000 0.272 414 Y C 2.887 178.794 175.900 0.010 0.000 1.169 414 Y CA 1.133 59.194 58.100 -0.065 0.000 1.285 414 Y CB 0.239 38.577 38.460 -0.202 0.000 1.078 414 Y HN 0.636 nan 8.280 nan 0.000 0.523 415 S N -0.655 115.125 115.700 0.134 0.000 2.500 415 S HA -0.042 4.428 4.470 0.001 0.000 0.239 415 S C 0.567 175.204 174.600 0.061 0.000 0.989 415 S CA 0.523 58.797 58.200 0.123 0.000 0.951 415 S CB -0.085 63.208 63.200 0.156 0.000 0.759 415 S HN -0.017 nan 8.310 nan 0.000 0.523 416 K N 1.152 121.560 120.400 0.013 0.000 2.316 416 K HA 0.506 4.826 4.320 0.001 0.000 0.251 416 K C -0.943 175.622 176.600 -0.059 0.000 0.934 416 K CA -0.408 55.809 56.287 -0.117 0.000 0.802 416 K CB 1.834 34.141 32.500 -0.321 0.000 1.171 416 K HN 0.189 nan 8.250 nan 0.000 0.426 417 R N 1.745 122.170 120.500 -0.126 0.000 2.409 417 R HA 0.358 4.699 4.340 0.001 0.000 0.313 417 R C 0.080 176.278 176.300 -0.170 0.000 0.953 417 R CA -0.243 55.806 56.100 -0.085 0.000 0.849 417 R CB 0.664 30.915 30.300 -0.082 0.000 1.171 417 R HN 0.511 nan 8.270 nan 0.000 0.458 418 F N 0.336 120.181 119.950 -0.174 0.000 2.704 418 F HA 0.274 4.801 4.527 0.001 0.000 0.304 418 F C 1.504 177.167 175.800 -0.228 0.000 1.094 418 F CA -0.196 57.702 58.000 -0.169 0.000 1.275 418 F CB 0.997 39.966 39.000 -0.052 0.000 1.073 418 F HN 0.615 nan 8.300 nan 0.000 0.586 419 G N 0.672 109.417 108.800 -0.093 0.000 2.572 419 G HA2 0.323 4.284 3.960 0.001 0.000 0.261 419 G HA3 0.323 4.284 3.960 0.001 0.000 0.261 419 G C 0.843 175.643 174.900 -0.167 0.000 1.197 419 G CA -0.342 44.645 45.100 -0.189 0.000 0.870 419 G HN 0.358 nan 8.290 nan 0.000 0.548 420 I N -2.241 118.208 120.570 -0.202 0.000 3.968 420 I HA 0.350 4.520 4.170 0.001 0.000 0.328 420 I C -0.295 175.709 176.117 -0.188 0.000 1.290 420 I CA -0.140 61.078 61.300 -0.136 0.000 1.163 420 I CB 0.423 38.380 38.000 -0.072 0.000 1.024 420 I HN 0.016 nan 8.210 nan 0.000 0.413 421 V N 3.097 122.817 119.914 -0.322 0.000 2.407 421 V HA 0.276 4.396 4.120 0.001 0.000 0.291 421 V C -0.382 175.569 176.094 -0.239 0.000 1.018 421 V CA -0.577 61.518 62.300 -0.341 0.000 0.842 421 V CB 1.197 32.620 31.823 -0.666 0.000 0.996 421 V HN 0.292 nan 8.190 nan 0.000 0.426 422 H N 6.410 125.343 119.070 -0.228 0.000 2.767 422 H HA 0.288 4.845 4.556 0.001 0.000 0.316 422 H C -0.974 174.204 175.328 -0.251 0.000 1.059 422 H CA -0.265 55.652 56.048 -0.217 0.000 1.461 422 H CB 1.027 30.687 29.762 -0.170 0.000 1.475 422 H HN 0.356 nan 8.280 nan 0.000 0.531 423 I N 5.662 125.696 120.570 -0.893 0.000 2.336 423 I HA 0.008 4.178 4.170 0.001 0.000 0.292 423 I C 0.637 176.118 176.117 -1.059 0.000 0.991 423 I CA -0.609 60.211 61.300 -0.800 0.000 1.227 423 I CB 1.007 38.547 38.000 -0.767 0.000 1.366 423 I HN 0.600 nan 8.210 nan 0.000 0.466 424 N N 6.313 124.700 118.700 -0.521 0.000 2.437 424 N HA 0.060 4.800 4.740 0.001 0.000 0.243 424 N C 0.354 175.693 175.510 -0.286 0.000 1.041 424 N CA -0.086 52.800 53.050 -0.273 0.000 0.940 424 N CB 0.516 38.990 38.487 -0.020 0.000 1.133 424 N HN 0.282 nan 8.380 nan 0.000 0.506 425 Y N 1.640 121.857 120.300 -0.138 0.000 2.497 425 Y HA -0.022 4.529 4.550 0.001 0.000 0.292 425 Y C 1.810 177.641 175.900 -0.116 0.000 1.137 425 Y CA 0.657 58.661 58.100 -0.160 0.000 1.285 425 Y CB 0.233 38.555 38.460 -0.230 0.000 0.991 425 Y HN 0.544 nan 8.280 nan 0.000 0.556 426 E N -0.901 119.328 120.200 0.048 0.000 2.158 426 E HA -0.075 4.275 4.350 0.001 0.000 0.191 426 E C 1.927 178.534 176.600 0.012 0.000 0.982 426 E CA 1.665 58.079 56.400 0.024 0.000 0.823 426 E CB -0.364 29.347 29.700 0.017 0.000 0.766 426 E HN 0.570 nan 8.360 nan 0.000 0.468 427 T N -3.217 111.339 114.554 0.003 0.000 2.975 427 T HA 0.081 4.432 4.350 0.001 0.000 0.257 427 T C 0.778 175.489 174.700 0.019 0.000 1.003 427 T CA -0.164 61.942 62.100 0.009 0.000 0.932 427 T CB 0.587 69.458 68.868 0.006 0.000 1.087 427 T HN -0.205 nan 8.240 nan 0.000 0.512 428 Q N 1.061 120.850 119.800 -0.017 0.000 2.362 428 Q HA -0.158 4.183 4.340 0.001 0.000 0.220 428 Q C -0.078 175.911 176.000 -0.017 0.000 0.713 428 Q CA 1.558 57.334 55.803 -0.045 0.000 1.345 428 Q CB -1.865 26.866 28.738 -0.012 0.000 1.570 428 Q HN 1.018 nan 8.270 nan 0.000 0.701 429 E N 0.328 120.523 120.200 -0.007 0.000 2.354 429 E HA 0.484 4.834 4.350 0.001 0.000 0.269 429 E C -0.327 176.258 176.600 -0.026 0.000 1.036 429 E CA -0.569 55.838 56.400 0.013 0.000 0.876 429 E CB 0.746 30.454 29.700 0.014 0.000 1.009 429 E HN -0.079 nan 8.360 nan 0.000 0.416 430 R N 1.525 122.019 120.500 -0.010 0.000 2.349 430 R HA 0.378 4.718 4.340 0.001 0.000 0.299 430 R C -0.767 175.520 176.300 -0.022 0.000 1.027 430 R CA -0.216 55.858 56.100 -0.043 0.000 0.958 430 R CB 1.747 32.026 30.300 -0.035 0.000 1.047 430 R HN 0.536 nan 8.270 nan 0.000 0.468 431 T N 5.231 119.773 114.554 -0.019 0.000 3.066 431 T HA 0.329 4.679 4.350 0.001 0.000 0.318 431 T C -2.629 172.048 174.700 -0.037 0.000 0.979 431 T CA -1.465 60.626 62.100 -0.015 0.000 1.025 431 T CB 1.803 70.668 68.868 -0.006 0.000 1.002 431 T HN 0.270 nan 8.240 nan 0.000 0.453 432 P HA 0.146 nan 4.420 nan 0.000 0.265 432 P C -0.122 177.157 177.300 -0.035 0.000 1.193 432 P CA -0.146 62.921 63.100 -0.056 0.000 0.765 432 P CB 0.568 32.259 31.700 -0.015 0.000 0.823 433 K N 2.465 122.844 120.400 -0.035 0.000 2.098 433 K HA 0.171 4.491 4.320 0.001 0.000 0.244 433 K C 1.511 178.118 176.600 0.012 0.000 1.014 433 K CA -0.664 55.609 56.287 -0.024 0.000 0.917 433 K CB 0.403 32.884 32.500 -0.032 0.000 1.072 433 K HN 0.344 nan 8.250 nan 0.000 0.477 434 Q N 0.573 120.379 119.800 0.009 0.000 2.181 434 Q HA -0.165 4.175 4.340 0.001 0.000 0.205 434 Q C 2.047 178.111 176.000 0.107 0.000 0.980 434 Q CA 2.095 57.923 55.803 0.043 0.000 0.862 434 Q CB -0.409 28.337 28.738 0.014 0.000 0.905 434 Q HN 0.797 nan 8.270 nan 0.000 0.429 435 S N 0.401 116.154 115.700 0.088 0.000 2.382 435 S HA -0.066 4.405 4.470 0.001 0.000 0.228 435 S C 2.131 176.911 174.600 0.301 0.000 1.027 435 S CA 1.025 59.329 58.200 0.173 0.000 0.991 435 S CB -0.299 62.954 63.200 0.089 0.000 0.823 435 S HN 0.372 nan 8.310 nan 0.000 0.469 436 A N 2.114 125.046 122.820 0.188 0.000 1.902 436 A HA 0.159 4.480 4.320 0.001 0.000 0.217 436 A C 2.325 180.042 177.584 0.221 0.000 1.181 436 A CA 1.354 53.521 52.037 0.217 0.000 0.623 436 A CB -0.824 18.244 19.000 0.114 0.000 0.818 436 A HN 0.539 nan 8.150 nan 0.000 0.443 437 L N -2.659 118.661 121.223 0.162 0.000 2.093 437 L HA -0.172 4.169 4.340 0.001 0.000 0.208 437 L C 2.505 179.445 176.870 0.116 0.000 1.085 437 L CA 1.450 56.355 54.840 0.107 0.000 0.755 437 L CB -0.512 41.596 42.059 0.081 0.000 0.904 437 L HN 0.764 nan 8.230 nan 0.000 0.435 438 W N 0.431 121.742 121.300 0.018 0.000 2.363 438 W HA -0.259 4.402 4.660 0.001 0.000 0.296 438 W C 2.293 178.778 176.519 -0.057 0.000 1.212 438 W CA 1.176 58.508 57.345 -0.021 0.000 1.260 438 W CB -0.336 29.114 29.460 -0.016 0.000 1.131 438 W HN 0.001 nan 8.180 nan 0.000 0.530 439 F N 1.428 121.340 119.950 -0.064 0.000 2.234 439 F HA -0.120 4.407 4.527 0.001 0.000 0.299 439 F C 2.608 178.097 175.800 -0.519 0.000 1.087 439 F CA 2.314 60.109 58.000 -0.341 0.000 1.340 439 F CB -0.575 38.429 39.000 0.006 0.000 1.031 439 F HN -0.163 nan 8.300 nan 0.000 0.500 440 K N -0.077 120.191 120.400 -0.219 0.000 2.025 440 K HA -0.204 4.117 4.320 0.001 0.000 0.207 440 K C 2.012 178.394 176.600 -0.363 0.000 1.049 440 K CA 1.664 57.774 56.287 -0.295 0.000 0.933 440 K CB -0.204 32.211 32.500 -0.143 0.000 0.714 440 K HN 0.320 nan 8.250 nan 0.000 0.438 441 Q N -0.200 119.392 119.800 -0.347 0.000 2.224 441 Q HA -0.131 4.209 4.340 0.001 0.000 0.203 441 Q C 2.094 177.799 176.000 -0.490 0.000 0.970 441 Q CA 0.928 56.530 55.803 -0.336 0.000 0.865 441 Q CB -0.011 28.577 28.738 -0.249 0.000 0.922 441 Q HN 0.385 nan 8.270 nan 0.000 0.445 442 M N 0.368 119.476 119.600 -0.821 0.000 2.077 442 M HA -0.108 4.372 4.480 0.001 0.000 0.261 442 M C 1.876 177.683 176.300 -0.822 0.000 1.070 442 M CA 1.695 56.406 55.300 -0.981 0.000 1.125 442 M CB -0.298 31.263 32.600 -1.732 0.000 1.339 442 M HN 0.247 nan 8.290 nan 0.000 0.409 443 M N -0.132 118.879 119.600 -0.981 0.000 2.358 443 M HA -0.118 4.362 4.480 0.001 0.000 0.264 443 M C 2.112 178.191 176.300 -0.370 0.000 1.064 443 M CA 1.397 56.185 55.300 -0.855 0.000 1.093 443 M CB -0.576 31.533 32.600 -0.818 0.000 1.401 443 M HN 0.405 nan 8.290 nan 0.000 0.440 444 A N 0.254 122.881 122.820 -0.322 0.000 1.898 444 A HA -0.097 4.224 4.320 0.001 0.000 0.216 444 A C 1.962 179.480 177.584 -0.109 0.000 1.181 444 A CA 1.334 53.266 52.037 -0.175 0.000 0.620 444 A CB -0.183 18.716 19.000 -0.168 0.000 0.819 444 A HN 0.231 nan 8.150 nan 0.000 0.442 445 K N -0.376 119.945 120.400 -0.132 0.000 2.417 445 K HA 0.048 4.368 4.320 0.001 0.000 0.196 445 K C 0.270 176.869 176.600 -0.001 0.000 1.023 445 K CA 0.323 56.576 56.287 -0.057 0.000 1.122 445 K CB -0.652 31.812 32.500 -0.060 0.000 0.850 445 K HN 0.555 nan 8.250 nan 0.000 0.521 446 N N 0.820 119.513 118.700 -0.011 0.000 2.708 446 N HA -0.230 4.511 4.740 0.001 0.000 0.251 446 N C -0.138 175.527 175.510 0.258 0.000 1.017 446 N CA 1.149 54.304 53.050 0.174 0.000 0.742 446 N CB -0.750 37.893 38.487 0.260 0.000 0.943 446 N HN 0.514 nan 8.380 nan 0.000 0.539 447 G N -1.715 107.154 108.800 0.115 0.000 2.333 447 G HA2 0.468 4.428 3.960 0.001 0.000 0.288 447 G HA3 0.468 4.428 3.960 0.001 0.000 0.288 447 G C -1.184 173.838 174.900 0.203 0.000 1.286 447 G CA -0.370 44.893 45.100 0.273 0.000 0.865 447 G HN 0.868 nan 8.290 nan 0.000 0.506 448 F N 0.000 120.026 119.950 0.127 0.000 2.286 448 F HA 0.000 4.527 4.527 0.001 0.000 0.279 448 F CA 0.000 58.058 58.000 0.097 0.000 1.383 448 F CB 0.000 39.056 39.000 0.094 0.000 1.145 448 F HN 0.000 nan 8.300 nan 0.000 0.574