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 3men_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMLTYFHPDQ SLHHPRTYFS RGRMRMPQEV PERAARLVAA AFAMGFPVRE DATA SEQUENCE PDDFGIAPIA AVHDTHYLRF LETVHREWKA MPEDWGDEAM SNIFVREPNA DATA SEQUENCE LRGVLAQAAR HLADGSCPVG EHTWRAAYWS AQSALAAAAA VRDGAPAAYA DATA SEQUENCE LCRPPGHHAR VDAAGGFCYL NNAAIAAQAL RARHARVAVL DTDMHHGQGI DATA SEQUENCE QEIFYARRDV LYVSIHGDPT NFYPAVAGFD DERGAGEGLG YNVNLPMPHG DATA SEQUENCE SSEAAFFERV DDALRELRRF APDALVLSLG FDVYRDDPQS QVAVTTDGFG DATA SEQUENCE RLGHLIGALR LPTVIVQEGG YHIESLEANA RSFFGGFGA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.368 174.600 -0.387 0.000 1.055 0 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 0 S CB 0.000 63.218 63.200 0.030 0.000 0.593 1 M N 1.173 120.225 119.600 -0.913 0.000 2.569 1 M HA 0.659 5.140 4.480 0.003 0.000 0.279 1 M C -1.619 174.367 176.300 -0.522 0.000 1.253 1 M CA -1.034 53.940 55.300 -0.545 0.000 0.867 1 M CB 1.055 33.400 32.600 -0.426 0.000 1.727 1 M HN 0.469 nan 8.290 nan 0.000 0.467 2 L N 1.979 123.038 121.223 -0.273 0.000 2.540 2 L HA 0.203 4.545 4.340 0.003 0.000 0.276 2 L C -0.192 176.515 176.870 -0.272 0.000 1.212 2 L CA 0.616 55.281 54.840 -0.292 0.000 0.893 2 L CB 0.568 42.461 42.059 -0.276 0.000 1.138 2 L HN 0.764 nan 8.230 nan 0.000 0.491 3 T N 2.746 117.137 114.554 -0.271 0.000 2.786 3 T HA 0.452 4.803 4.350 0.003 0.000 0.283 3 T C -0.879 173.674 174.700 -0.245 0.000 0.992 3 T CA -0.401 61.632 62.100 -0.112 0.000 0.954 3 T CB 0.567 69.482 68.868 0.079 0.000 0.934 3 T HN 0.122 nan 8.240 nan 0.000 0.440 4 Y N 2.630 122.947 120.300 0.028 0.000 2.341 4 Y HA 0.699 5.251 4.550 0.003 0.000 0.337 4 Y C -0.393 175.572 175.900 0.107 0.000 1.014 4 Y CA -1.283 56.859 58.100 0.070 0.000 1.111 4 Y CB 1.264 39.773 38.460 0.081 0.000 1.194 4 Y HN 0.656 nan 8.280 nan 0.000 0.462 5 F N 3.373 123.395 119.950 0.120 0.000 2.615 5 F HA 0.365 4.894 4.527 0.003 0.000 0.312 5 F C -1.635 174.213 175.800 0.081 0.000 1.119 5 F CA -0.692 57.340 58.000 0.054 0.000 0.979 5 F CB 1.247 40.215 39.000 -0.054 0.000 1.266 5 F HN 0.524 nan 8.300 nan 0.000 0.444 6 H N 7.391 125.985 119.070 -0.794 0.000 2.466 6 H HA 0.410 4.968 4.556 0.003 0.000 0.338 6 H C -2.147 172.605 175.328 -0.960 0.000 1.091 6 H CA -2.202 53.453 56.048 -0.656 0.000 1.207 6 H CB 2.731 32.239 29.762 -0.424 0.000 1.466 6 H HN 0.396 nan 8.280 nan 0.000 0.493 7 P HA -0.118 nan 4.420 nan 0.000 0.222 7 P C 0.642 177.847 177.300 -0.159 0.000 1.147 7 P CA 0.844 63.764 63.100 -0.301 0.000 0.790 7 P CB 0.547 32.128 31.700 -0.198 0.000 0.780 8 D N -0.031 120.365 120.400 -0.006 0.000 2.263 8 D HA -0.145 4.497 4.640 0.003 0.000 0.208 8 D C 2.107 178.389 176.300 -0.029 0.000 0.971 8 D CA 0.857 54.832 54.000 -0.042 0.000 0.867 8 D CB -0.522 40.191 40.800 -0.146 0.000 0.929 8 D HN 0.325 nan 8.370 nan 0.000 0.492 9 Q N -0.125 119.616 119.800 -0.098 0.000 2.234 9 Q HA -0.071 4.271 4.340 0.003 0.000 0.206 9 Q C 1.853 177.917 176.000 0.107 0.000 0.980 9 Q CA 1.030 56.817 55.803 -0.027 0.000 0.869 9 Q CB 0.008 28.653 28.738 -0.155 0.000 0.912 9 Q HN 0.143 nan 8.270 nan 0.000 0.436 10 S N 0.653 116.420 115.700 0.111 0.000 2.515 10 S HA 0.003 4.475 4.470 0.003 0.000 0.231 10 S C 1.707 176.343 174.600 0.060 0.000 0.987 10 S CA 0.491 58.770 58.200 0.132 0.000 0.936 10 S CB 0.014 63.288 63.200 0.122 0.000 0.766 10 S HN 0.304 nan 8.310 nan 0.000 0.528 11 L N 0.453 121.701 121.223 0.042 0.000 2.291 11 L HA 0.028 4.369 4.340 0.003 0.000 0.214 11 L C 1.088 178.099 176.870 0.235 0.000 1.120 11 L CA 0.529 55.368 54.840 -0.001 0.000 0.799 11 L CB -0.459 41.496 42.059 -0.174 0.000 0.925 11 L HN 0.340 nan 8.230 nan 0.000 0.446 12 H N 1.627 120.793 119.070 0.160 0.000 2.819 12 H HA 0.086 4.643 4.556 0.003 0.000 0.303 12 H C -0.227 175.273 175.328 0.287 0.000 1.058 12 H CA -0.306 55.858 56.048 0.194 0.000 1.471 12 H CB 0.098 29.919 29.762 0.098 0.000 1.480 12 H HN 0.166 nan 8.280 nan 0.000 0.517 13 H N 4.289 123.182 119.070 -0.295 0.000 2.733 13 H HA 0.280 4.838 4.556 0.003 0.000 0.230 13 H C -3.157 172.067 175.328 -0.173 0.000 1.402 13 H CA -2.032 53.879 56.048 -0.229 0.000 1.464 13 H CB -0.847 28.879 29.762 -0.061 0.000 1.877 13 H HN 0.522 nan 8.280 nan 0.000 0.593 14 P HA 0.391 nan 4.420 nan 0.000 0.276 14 P C 1.070 178.345 177.300 -0.041 0.000 1.252 14 P CA -0.172 62.787 63.100 -0.234 0.000 0.802 14 P CB 1.151 32.713 31.700 -0.229 0.000 1.035 15 R N -0.719 119.744 120.500 -0.063 0.000 2.335 15 R HA 0.244 4.585 4.340 0.003 0.000 0.210 15 R C 0.797 177.158 176.300 0.103 0.000 0.892 15 R CA 0.646 56.774 56.100 0.047 0.000 1.048 15 R CB -0.943 29.356 30.300 -0.002 0.000 1.067 15 R HN 0.586 nan 8.270 nan 0.000 0.524 16 T N 0.938 115.444 114.554 -0.080 0.000 2.791 16 T HA 0.629 4.981 4.350 0.003 0.000 0.288 16 T C -1.717 172.832 174.700 -0.251 0.000 0.999 16 T CA -0.218 61.843 62.100 -0.066 0.000 0.952 16 T CB 0.375 69.194 68.868 -0.081 0.000 0.938 16 T HN 0.357 nan 8.240 nan 0.000 0.444 17 Y N 1.941 122.301 120.300 0.101 0.000 2.386 17 Y HA 0.541 5.093 4.550 0.002 0.000 0.334 17 Y C -0.717 175.284 175.900 0.168 0.000 1.002 17 Y CA -1.320 56.858 58.100 0.130 0.000 1.068 17 Y CB 1.513 40.038 38.460 0.110 0.000 1.203 17 Y HN 0.650 nan 8.280 nan 0.000 0.443 18 F N 3.019 123.048 119.950 0.132 0.000 2.411 18 F HA 0.720 5.249 4.527 0.002 0.000 0.352 18 F C -0.315 175.519 175.800 0.057 0.000 1.123 18 F CA -0.176 57.875 58.000 0.084 0.000 1.044 18 F CB 1.072 40.109 39.000 0.062 0.000 1.135 18 F HN 0.344 nan 8.300 nan 0.000 0.461 19 S N 5.384 120.749 115.700 -0.559 0.000 2.566 19 S HA 0.476 4.948 4.470 0.003 0.000 0.273 19 S C -0.694 173.622 174.600 -0.472 0.000 1.157 19 S CA -0.793 57.152 58.200 -0.424 0.000 0.938 19 S CB 0.948 64.035 63.200 -0.188 0.000 1.087 19 S HN 0.759 nan 8.310 nan 0.000 0.474 20 R N 2.463 122.751 120.500 -0.354 0.000 3.205 20 R HA -0.218 4.123 4.340 0.003 0.000 0.249 20 R C 1.117 177.280 176.300 -0.230 0.000 0.937 20 R CA 0.979 56.955 56.100 -0.206 0.000 0.641 20 R CB -1.887 28.346 30.300 -0.111 0.000 1.114 20 R HN 1.490 nan 8.270 nan 0.000 0.451 21 G N -2.850 105.757 108.800 -0.322 0.000 2.267 21 G HA2 -0.358 3.604 3.960 0.003 0.000 0.257 21 G HA3 -0.358 3.604 3.960 0.003 0.000 0.257 21 G C 0.189 174.990 174.900 -0.166 0.000 0.998 21 G CA 0.719 45.723 45.100 -0.160 0.000 0.620 21 G HN 0.970 nan 8.290 nan 0.000 0.529 22 R N -0.113 120.176 120.500 -0.352 0.000 2.774 22 R HA 0.865 5.206 4.340 0.003 0.000 0.272 22 R C 0.125 176.358 176.300 -0.112 0.000 1.000 22 R CA -0.198 55.837 56.100 -0.107 0.000 0.906 22 R CB 0.531 30.812 30.300 -0.032 0.000 1.227 22 R HN 0.397 nan 8.270 nan 0.000 0.468 23 M N 1.805 121.488 119.600 0.139 0.000 2.238 23 M HA 0.434 4.916 4.480 0.003 0.000 0.347 23 M C 0.016 176.371 176.300 0.093 0.000 1.173 23 M CA 0.267 55.675 55.300 0.180 0.000 1.147 23 M CB 0.652 33.374 32.600 0.203 0.000 1.547 23 M HN 0.713 nan 8.290 nan 0.000 0.455 24 R N 0.923 121.493 120.500 0.116 0.000 2.837 24 R HA 0.742 5.084 4.340 0.003 0.000 0.271 24 R C -0.163 176.184 176.300 0.079 0.000 0.993 24 R CA -0.784 55.356 56.100 0.067 0.000 0.931 24 R CB 1.716 32.026 30.300 0.017 0.000 1.206 24 R HN 0.734 nan 8.270 nan 0.000 0.474 25 M N 1.664 121.275 119.600 0.017 0.000 2.269 25 M HA 0.233 4.715 4.480 0.003 0.000 0.350 25 M C -2.042 174.178 176.300 -0.133 0.000 1.429 25 M CA -0.815 54.477 55.300 -0.014 0.000 1.063 25 M CB -1.275 31.311 32.600 -0.024 0.000 1.841 25 M HN 0.322 nan 8.290 nan 0.000 0.455 26 P HA 0.157 nan 4.420 nan 0.000 0.264 26 P C 0.083 177.135 177.300 -0.413 0.000 1.183 26 P CA -0.002 62.815 63.100 -0.473 0.000 0.763 26 P CB 0.586 32.201 31.700 -0.141 0.000 0.807 27 Q N 0.853 120.268 119.800 -0.643 0.000 2.369 27 Q HA 0.028 4.369 4.340 0.003 0.000 0.254 27 Q C 0.317 176.161 176.000 -0.260 0.000 0.858 27 Q CA 0.309 55.861 55.803 -0.418 0.000 0.961 27 Q CB 0.508 28.913 28.738 -0.556 0.000 1.119 27 Q HN 0.483 nan 8.270 nan 0.000 0.538 28 E N 2.790 122.670 120.200 -0.533 0.000 1.964 28 E HA 0.184 4.536 4.350 0.003 0.000 0.264 28 E C -0.738 175.843 176.600 -0.032 0.000 1.120 28 E CA -0.249 56.054 56.400 -0.162 0.000 1.061 28 E CB 0.038 29.516 29.700 -0.370 0.000 1.190 28 E HN 0.030 nan 8.360 nan 0.000 0.459 29 V N 1.394 121.327 119.914 0.031 0.000 2.881 29 V HA 0.507 4.629 4.120 0.003 0.000 0.316 29 V C -2.016 174.118 176.094 0.067 0.000 1.070 29 V CA -2.130 60.194 62.300 0.040 0.000 0.976 29 V CB 1.584 33.415 31.823 0.012 0.000 1.038 29 V HN 0.100 nan 8.190 nan 0.000 0.446 30 P HA -0.158 nan 4.420 nan 0.000 0.217 30 P C 1.449 178.761 177.300 0.022 0.000 1.148 30 P CA 1.623 64.761 63.100 0.062 0.000 0.828 30 P CB 0.276 31.986 31.700 0.016 0.000 0.783 31 E N 0.164 120.363 120.200 -0.002 0.000 2.160 31 E HA -0.203 4.149 4.350 0.003 0.000 0.195 31 E C 1.980 178.553 176.600 -0.045 0.000 0.991 31 E CA 1.228 57.610 56.400 -0.030 0.000 0.810 31 E CB -0.490 29.192 29.700 -0.030 0.000 0.742 31 E HN 0.109 nan 8.360 nan 0.000 0.466 32 R N -0.185 120.303 120.500 -0.020 0.000 2.113 32 R HA -0.186 4.155 4.340 0.003 0.000 0.244 32 R C 2.381 178.638 176.300 -0.071 0.000 1.142 32 R CA 1.605 57.684 56.100 -0.035 0.000 0.953 32 R CB -0.586 29.716 30.300 0.003 0.000 0.860 32 R HN 0.252 nan 8.270 nan 0.000 0.438 33 A N 1.005 123.786 122.820 -0.064 0.000 1.968 33 A HA -0.003 4.319 4.320 0.003 0.000 0.217 33 A C 2.367 179.760 177.584 -0.319 0.000 1.169 33 A CA 1.345 53.271 52.037 -0.185 0.000 0.638 33 A CB -0.507 18.428 19.000 -0.108 0.000 0.812 33 A HN 0.402 nan 8.150 nan 0.000 0.446 34 A N -0.057 122.637 122.820 -0.210 0.000 1.908 34 A HA -0.172 4.149 4.320 0.003 0.000 0.218 34 A C 2.183 179.652 177.584 -0.192 0.000 1.181 34 A CA 1.599 53.518 52.037 -0.197 0.000 0.627 34 A CB -0.401 18.533 19.000 -0.109 0.000 0.818 34 A HN 0.379 nan 8.150 nan 0.000 0.445 35 R N -0.285 120.117 120.500 -0.163 0.000 2.092 35 R HA 0.056 4.398 4.340 0.003 0.000 0.231 35 R C 2.056 178.238 176.300 -0.198 0.000 1.119 35 R CA 1.019 57.021 56.100 -0.163 0.000 0.970 35 R CB -1.188 29.020 30.300 -0.153 0.000 0.864 35 R HN 0.592 nan 8.270 nan 0.000 0.440 36 L N 0.158 121.259 121.223 -0.203 0.000 2.056 36 L HA -0.116 4.226 4.340 0.003 0.000 0.207 36 L C 2.417 179.140 176.870 -0.245 0.000 1.078 36 L CA 0.841 55.579 54.840 -0.169 0.000 0.749 36 L CB -0.522 41.495 42.059 -0.070 0.000 0.901 36 L HN -0.085 nan 8.230 nan 0.000 0.433 37 V N 0.296 119.973 119.914 -0.396 0.000 2.332 37 V HA -0.343 3.778 4.120 0.003 0.000 0.248 37 V C 2.798 178.540 176.094 -0.587 0.000 1.055 37 V CA 1.892 63.834 62.300 -0.597 0.000 1.038 37 V CB -0.925 30.468 31.823 -0.717 0.000 0.651 37 V HN 0.506 nan 8.190 nan 0.000 0.450 38 A N -0.102 122.528 122.820 -0.316 0.000 1.917 38 A HA -0.202 4.120 4.320 0.003 0.000 0.219 38 A C 2.418 179.923 177.584 -0.131 0.000 1.182 38 A CA 2.379 54.340 52.037 -0.127 0.000 0.633 38 A CB -0.783 18.169 19.000 -0.079 0.000 0.819 38 A HN 0.609 nan 8.150 nan 0.000 0.448 39 A N -0.278 122.426 122.820 -0.193 0.000 1.898 39 A HA 0.194 4.515 4.320 0.003 0.000 0.216 39 A C 2.535 179.951 177.584 -0.279 0.000 1.181 39 A CA 2.044 53.960 52.037 -0.202 0.000 0.620 39 A CB -1.091 17.788 19.000 -0.202 0.000 0.819 39 A HN 1.112 nan 8.150 nan 0.000 0.442 40 A N -0.737 121.892 122.820 -0.317 0.000 1.883 40 A HA -0.077 4.245 4.320 0.003 0.000 0.217 40 A C 1.930 179.401 177.584 -0.189 0.000 1.186 40 A CA 1.797 53.617 52.037 -0.361 0.000 0.624 40 A CB -0.809 18.053 19.000 -0.229 0.000 0.822 40 A HN 0.435 nan 8.150 nan 0.000 0.444 41 F N 0.086 119.950 119.950 -0.144 0.000 2.095 41 F HA -0.114 4.415 4.527 0.003 0.000 0.298 41 F C 2.842 178.567 175.800 -0.125 0.000 1.104 41 F CA 0.513 58.451 58.000 -0.104 0.000 1.232 41 F CB -1.198 37.751 39.000 -0.084 0.000 0.987 41 F HN 0.270 nan 8.300 nan 0.000 0.475 42 A N -0.897 121.941 122.820 0.031 0.000 2.125 42 A HA -0.146 4.176 4.320 0.003 0.000 0.219 42 A C 2.127 179.653 177.584 -0.096 0.000 1.156 42 A CA 1.296 53.310 52.037 -0.038 0.000 0.671 42 A CB -0.753 18.211 19.000 -0.061 0.000 0.794 42 A HN 0.397 nan 8.150 nan 0.000 0.459 43 M N -1.798 117.677 119.600 -0.208 0.000 2.428 43 M HA 0.195 4.676 4.480 0.003 0.000 0.239 43 M C 1.291 177.524 176.300 -0.112 0.000 1.121 43 M CA 0.729 55.859 55.300 -0.284 0.000 1.019 43 M CB 0.498 32.645 32.600 -0.754 0.000 1.485 43 M HN 0.590 nan 8.290 nan 0.000 0.484 44 G N 0.720 109.518 108.800 -0.003 0.000 2.143 44 G HA2 -0.228 3.734 3.960 0.003 0.000 0.249 44 G HA3 -0.228 3.734 3.960 0.003 0.000 0.249 44 G C -0.137 174.930 174.900 0.278 0.000 0.981 44 G CA -0.517 44.658 45.100 0.126 0.000 0.665 44 G HN 0.303 nan 8.290 nan 0.000 0.528 45 F N 2.119 122.074 119.950 0.008 0.000 2.484 45 F HA 0.376 4.904 4.527 0.003 0.000 0.360 45 F C -1.135 174.678 175.800 0.022 0.000 1.101 45 F CA -2.737 55.248 58.000 -0.025 0.000 1.251 45 F CB 0.442 39.378 39.000 -0.107 0.000 1.132 45 F HN -0.046 nan 8.300 nan 0.000 0.570 46 P HA 0.150 nan 4.420 nan 0.000 0.276 46 P C -0.761 176.564 177.300 0.040 0.000 1.253 46 P CA -0.064 63.090 63.100 0.089 0.000 0.766 46 P CB 1.070 32.775 31.700 0.010 0.000 0.845 47 V N 6.034 126.013 119.914 0.108 0.000 2.350 47 V HA 0.374 4.495 4.120 0.003 0.000 0.276 47 V C 0.795 176.915 176.094 0.044 0.000 1.028 47 V CA -0.337 61.985 62.300 0.038 0.000 0.860 47 V CB 0.556 32.370 31.823 -0.015 0.000 0.990 47 V HN 0.490 nan 8.190 nan 0.000 0.453 48 R N 2.720 123.199 120.500 -0.034 0.000 2.750 48 R HA 0.479 4.821 4.340 0.003 0.000 0.281 48 R C -0.542 175.855 176.300 0.161 0.000 0.972 48 R CA -0.901 55.216 56.100 0.029 0.000 0.912 48 R CB 2.465 32.745 30.300 -0.033 0.000 1.187 48 R HN 0.681 nan 8.270 nan 0.000 0.464 49 E N 4.001 124.278 120.200 0.129 0.000 2.366 49 E HA 0.055 4.406 4.350 0.003 0.000 0.266 49 E C -1.959 174.824 176.600 0.305 0.000 1.015 49 E CA -1.374 55.097 56.400 0.118 0.000 0.906 49 E CB 0.565 30.212 29.700 -0.089 0.000 0.979 49 E HN 0.224 nan 8.360 nan 0.000 0.443 50 P HA 0.010 nan 4.420 nan 0.000 0.271 50 P C -0.556 176.896 177.300 0.253 0.000 1.218 50 P CA -0.226 63.026 63.100 0.254 0.000 0.780 50 P CB 0.746 32.580 31.700 0.223 0.000 0.901 51 D N 0.886 121.344 120.400 0.097 0.000 2.354 51 D HA 0.000 4.642 4.640 0.003 0.000 0.238 51 D C 0.138 176.420 176.300 -0.029 0.000 1.250 51 D CA 0.616 54.574 54.000 -0.070 0.000 0.911 51 D CB 0.331 40.892 40.800 -0.398 0.000 1.163 51 D HN 0.369 nan 8.370 nan 0.000 0.456 52 D N 0.306 120.689 120.400 -0.028 0.000 2.393 52 D HA 0.051 4.693 4.640 0.003 0.000 0.232 52 D C 0.169 176.332 176.300 -0.228 0.000 1.192 52 D CA -0.334 53.650 54.000 -0.026 0.000 0.882 52 D CB -0.165 40.711 40.800 0.126 0.000 1.038 52 D HN 0.177 nan 8.370 nan 0.000 0.499 53 F N 2.160 122.046 119.950 -0.107 0.000 2.811 53 F HA 0.232 4.761 4.527 0.003 0.000 0.301 53 F C 1.920 177.674 175.800 -0.076 0.000 1.151 53 F CA 0.550 58.496 58.000 -0.091 0.000 1.412 53 F CB -0.064 38.864 39.000 -0.119 0.000 1.113 53 F HN 0.565 nan 8.300 nan 0.000 0.579 54 G N 0.943 109.778 108.800 0.058 0.000 2.725 54 G HA2 -0.305 3.656 3.960 0.003 0.000 0.220 54 G HA3 -0.305 3.656 3.960 0.003 0.000 0.220 54 G C 0.316 175.277 174.900 0.102 0.000 1.357 54 G CA -0.146 45.018 45.100 0.107 0.000 0.866 54 G HN 0.149 nan 8.290 nan 0.000 0.548 55 I N 0.909 121.568 120.570 0.149 0.000 2.852 55 I HA 0.354 4.525 4.170 0.003 0.000 0.264 55 I C 2.905 179.077 176.117 0.093 0.000 1.179 55 I CA 2.173 63.572 61.300 0.165 0.000 1.480 55 I CB -0.427 37.695 38.000 0.202 0.000 1.111 55 I HN 1.086 nan 8.210 nan 0.000 0.441 56 A N 1.591 124.454 122.820 0.072 0.000 1.917 56 A HA -0.121 4.201 4.320 0.003 0.000 0.219 56 A C -0.065 177.543 177.584 0.040 0.000 1.182 56 A CA 2.083 54.153 52.037 0.054 0.000 0.633 56 A CB -2.173 16.856 19.000 0.048 0.000 0.819 56 A HN 0.373 nan 8.150 nan 0.000 0.448 57 P HA 0.001 nan 4.420 nan 0.000 0.225 57 P C 1.192 178.492 177.300 -0.001 0.000 1.156 57 P CA 0.611 63.709 63.100 -0.003 0.000 0.787 57 P CB -0.043 31.631 31.700 -0.042 0.000 0.802 58 I N -0.497 120.083 120.570 0.017 0.000 2.277 58 I HA -0.136 4.035 4.170 0.003 0.000 0.243 58 I C 2.264 178.464 176.117 0.140 0.000 1.094 58 I CA 1.133 62.480 61.300 0.078 0.000 1.393 58 I CB -0.784 37.253 38.000 0.062 0.000 1.078 58 I HN -0.116 nan 8.210 nan 0.000 0.417 59 A N 0.862 123.749 122.820 0.113 0.000 2.070 59 A HA -0.090 4.231 4.320 0.003 0.000 0.220 59 A C 2.459 180.079 177.584 0.059 0.000 1.159 59 A CA 1.540 53.639 52.037 0.104 0.000 0.656 59 A CB -0.646 18.399 19.000 0.076 0.000 0.800 59 A HN 0.432 nan 8.150 nan 0.000 0.453 60 A N -0.975 121.867 122.820 0.036 0.000 2.070 60 A HA 0.116 4.437 4.320 0.003 0.000 0.220 60 A C 2.005 179.576 177.584 -0.021 0.000 1.159 60 A CA 1.829 53.873 52.037 0.013 0.000 0.656 60 A CB -0.295 18.713 19.000 0.014 0.000 0.800 60 A HN 0.382 nan 8.150 nan 0.000 0.453 61 V N -1.250 118.630 119.914 -0.057 0.000 2.908 61 V HA 0.123 4.245 4.120 0.003 0.000 0.240 61 V C 0.658 176.599 176.094 -0.255 0.000 1.117 61 V CA 0.271 62.443 62.300 -0.213 0.000 1.133 61 V CB -0.351 31.280 31.823 -0.319 0.000 0.857 61 V HN 0.541 nan 8.190 nan 0.000 0.478 62 H N 0.915 120.008 119.070 0.039 0.000 2.479 62 H HA 0.299 4.856 4.556 0.003 0.000 0.335 62 H C -0.669 174.723 175.328 0.106 0.000 1.142 62 H CA -0.662 55.449 56.048 0.105 0.000 1.234 62 H CB 1.254 31.151 29.762 0.224 0.000 1.503 62 H HN 0.228 nan 8.280 nan 0.000 0.510 63 D N 1.288 121.854 120.400 0.276 0.000 2.425 63 D HA -0.059 4.583 4.640 0.003 0.000 0.247 63 D C 0.920 177.331 176.300 0.185 0.000 1.147 63 D CA 0.104 54.216 54.000 0.187 0.000 0.879 63 D CB 1.121 42.039 40.800 0.196 0.000 1.179 63 D HN 0.650 nan 8.370 nan 0.000 0.456 64 T N 1.327 115.910 114.554 0.048 0.000 2.915 64 T HA -0.146 4.205 4.350 0.003 0.000 0.269 64 T C 1.626 176.329 174.700 0.005 0.000 1.071 64 T CA 1.133 63.231 62.100 -0.003 0.000 1.132 64 T CB -0.477 68.338 68.868 -0.088 0.000 0.878 64 T HN 0.579 nan 8.240 nan 0.000 0.479 65 H N -0.774 118.352 119.070 0.094 0.000 2.423 65 H HA 0.037 4.595 4.556 0.002 0.000 0.297 65 H C 2.015 177.341 175.328 -0.003 0.000 1.075 65 H CA 1.332 57.428 56.048 0.079 0.000 1.342 65 H CB -0.147 29.700 29.762 0.142 0.000 1.395 65 H HN 0.391 nan 8.280 nan 0.000 0.530 66 Y N 1.334 121.622 120.300 -0.021 0.000 2.200 66 Y HA -0.160 4.392 4.550 0.002 0.000 0.290 66 Y C 1.912 177.786 175.900 -0.043 0.000 1.137 66 Y CA 1.160 59.111 58.100 -0.248 0.000 1.163 66 Y CB -0.457 37.982 38.460 -0.036 0.000 0.988 66 Y HN 0.072 nan 8.280 nan 0.000 0.518 67 L N -0.082 121.036 121.223 -0.175 0.000 2.093 67 L HA -0.180 4.161 4.340 0.003 0.000 0.208 67 L C 2.971 179.625 176.870 -0.361 0.000 1.085 67 L CA 1.471 56.163 54.840 -0.247 0.000 0.755 67 L CB -1.111 40.950 42.059 0.005 0.000 0.904 67 L HN 0.195 nan 8.230 nan 0.000 0.435 68 R N 0.483 120.859 120.500 -0.206 0.000 2.070 68 R HA -0.247 4.094 4.340 0.003 0.000 0.233 68 R C 2.025 178.179 176.300 -0.244 0.000 1.137 68 R CA 1.940 57.911 56.100 -0.215 0.000 0.945 68 R CB -1.955 28.322 30.300 -0.039 0.000 0.845 68 R HN 0.404 nan 8.270 nan 0.000 0.430 69 F N 1.014 120.796 119.950 -0.280 0.000 2.065 69 F HA -0.196 4.332 4.527 0.003 0.000 0.298 69 F C 2.058 177.686 175.800 -0.287 0.000 1.112 69 F CA 2.066 59.925 58.000 -0.235 0.000 1.212 69 F CB -0.611 38.218 39.000 -0.286 0.000 0.975 69 F HN 0.170 nan 8.300 nan 0.000 0.476 70 L N 0.959 121.850 121.223 -0.553 0.000 2.079 70 L HA -0.206 4.135 4.340 0.003 0.000 0.210 70 L C 2.437 178.909 176.870 -0.664 0.000 1.081 70 L CA 2.303 56.807 54.840 -0.561 0.000 0.752 70 L CB -1.109 40.756 42.059 -0.324 0.000 0.896 70 L HN 0.468 nan 8.230 nan 0.000 0.433 71 E N -1.592 117.980 120.200 -1.047 0.000 2.152 71 E HA -0.171 4.180 4.350 0.003 0.000 0.192 71 E C 1.564 177.726 176.600 -0.730 0.000 0.983 71 E CA 1.441 56.971 56.400 -1.448 0.000 0.818 71 E CB 0.075 28.801 29.700 -1.624 0.000 0.758 71 E HN 0.643 nan 8.360 nan 0.000 0.467 72 T N -2.548 111.687 114.554 -0.533 0.000 3.023 72 T HA 0.110 4.461 4.350 0.003 0.000 0.253 72 T C 1.652 176.193 174.700 -0.265 0.000 1.038 72 T CA 0.312 62.217 62.100 -0.325 0.000 0.962 72 T CB 0.540 69.267 68.868 -0.236 0.000 1.018 72 T HN 0.035 nan 8.240 nan 0.000 0.521 73 V N 1.582 121.249 119.914 -0.411 0.000 2.343 73 V HA -0.201 3.920 4.120 0.003 0.000 0.247 73 V C 2.486 178.531 176.094 -0.082 0.000 1.051 73 V CA 2.127 64.219 62.300 -0.346 0.000 1.036 73 V CB -0.699 30.656 31.823 -0.780 0.000 0.654 73 V HN 0.739 nan 8.190 nan 0.000 0.451 74 H N 0.404 119.386 119.070 -0.146 0.000 2.353 74 H HA -0.198 4.359 4.556 0.002 0.000 0.300 74 H C 2.492 177.830 175.328 0.018 0.000 1.090 74 H CA 2.269 58.291 56.048 -0.045 0.000 1.327 74 H CB -0.014 29.697 29.762 -0.086 0.000 1.383 74 H HN 0.399 nan 8.280 nan 0.000 0.508 75 R N 0.358 120.825 120.500 -0.054 0.000 2.091 75 R HA -0.112 4.230 4.340 0.003 0.000 0.238 75 R C 2.089 178.332 176.300 -0.095 0.000 1.136 75 R CA 1.586 57.638 56.100 -0.081 0.000 0.959 75 R CB 0.126 30.393 30.300 -0.055 0.000 0.856 75 R HN 0.372 nan 8.270 nan 0.000 0.437 76 E N -0.314 119.853 120.200 -0.056 0.000 2.152 76 E HA -0.216 4.136 4.350 0.003 0.000 0.192 76 E C 1.655 178.240 176.600 -0.024 0.000 0.983 76 E CA 0.619 56.997 56.400 -0.037 0.000 0.818 76 E CB -0.335 29.369 29.700 0.007 0.000 0.758 76 E HN 0.532 nan 8.360 nan 0.000 0.467 77 W N 2.319 123.524 121.300 -0.159 0.000 2.402 77 W HA -0.122 4.539 4.660 0.002 0.000 0.286 77 W C 1.978 178.369 176.519 -0.212 0.000 1.221 77 W CA 1.207 58.479 57.345 -0.122 0.000 1.257 77 W CB 0.048 29.474 29.460 -0.058 0.000 1.120 77 W HN 0.032 nan 8.180 nan 0.000 0.551 78 K N 0.606 120.941 120.400 -0.108 0.000 2.211 78 K HA -0.108 4.213 4.320 0.003 0.000 0.203 78 K C 1.975 178.456 176.600 -0.199 0.000 1.050 78 K CA 1.413 57.596 56.287 -0.174 0.000 0.945 78 K CB -0.247 32.108 32.500 -0.242 0.000 0.732 78 K HN -0.014 nan 8.250 nan 0.000 0.451 79 A N 0.739 123.427 122.820 -0.220 0.000 2.167 79 A HA 0.061 4.383 4.320 0.003 0.000 0.214 79 A C 0.778 178.141 177.584 -0.368 0.000 1.151 79 A CA 0.334 52.227 52.037 -0.239 0.000 0.735 79 A CB -0.148 18.740 19.000 -0.188 0.000 0.802 79 A HN 0.189 nan 8.150 nan 0.000 0.467 80 M N -0.315 118.947 119.600 -0.563 0.000 2.197 80 M HA 0.297 4.779 4.480 0.003 0.000 0.305 80 M C -2.336 173.521 176.300 -0.738 0.000 1.162 80 M CA -2.797 51.946 55.300 -0.928 0.000 1.099 80 M CB -1.099 30.455 32.600 -1.743 0.000 1.430 80 M HN -0.178 nan 8.290 nan 0.000 0.481 81 P HA 0.076 nan 4.420 nan 0.000 0.266 81 P C 0.824 177.997 177.300 -0.212 0.000 1.186 81 P CA 0.645 63.515 63.100 -0.384 0.000 0.767 81 P CB 0.146 31.694 31.700 -0.253 0.000 0.820 82 E N 1.796 121.944 120.200 -0.087 0.000 2.171 82 E HA -0.301 4.050 4.350 0.003 0.000 0.197 82 E C 1.633 178.282 176.600 0.081 0.000 0.997 82 E CA 2.040 58.438 56.400 -0.003 0.000 0.810 82 E CB -1.489 28.213 29.700 0.003 0.000 0.738 82 E HN 0.631 nan 8.360 nan 0.000 0.467 83 D N -1.150 119.314 120.400 0.106 0.000 2.271 83 D HA -0.144 4.498 4.640 0.003 0.000 0.207 83 D C 1.232 177.713 176.300 0.302 0.000 0.983 83 D CA 1.049 55.156 54.000 0.179 0.000 0.878 83 D CB -0.344 40.562 40.800 0.175 0.000 0.920 83 D HN 0.670 nan 8.370 nan 0.000 0.479 84 W N 0.903 122.176 121.300 -0.045 0.000 2.825 84 W HA 0.322 4.984 4.660 0.002 0.000 0.243 84 W C 1.564 178.251 176.519 0.280 0.000 1.293 84 W CA 0.890 58.239 57.345 0.006 0.000 1.403 84 W CB -0.699 28.526 29.460 -0.390 0.000 1.134 84 W HN 0.131 nan 8.180 nan 0.000 0.666 85 G N 0.642 109.678 108.800 0.394 0.000 2.741 85 G HA2 -0.333 3.628 3.960 0.003 0.000 0.222 85 G HA3 -0.333 3.628 3.960 0.003 0.000 0.222 85 G C 0.220 175.363 174.900 0.404 0.000 1.364 85 G CA 0.080 45.380 45.100 0.332 0.000 0.866 85 G HN 0.104 nan 8.290 nan 0.000 0.555 86 D N 0.479 121.035 120.400 0.260 0.000 2.354 86 D HA 0.186 4.828 4.640 0.003 0.000 0.209 86 D C 0.769 177.176 176.300 0.178 0.000 1.015 86 D CA 0.871 55.012 54.000 0.235 0.000 0.867 86 D CB 0.200 41.097 40.800 0.162 0.000 0.933 86 D HN 0.510 nan 8.370 nan 0.000 0.520 87 E N -0.006 120.197 120.200 0.005 0.000 2.191 87 E HA 0.596 4.947 4.350 0.003 0.000 0.263 87 E C -0.871 175.274 176.600 -0.758 0.000 0.881 87 E CA -0.786 55.480 56.400 -0.223 0.000 0.757 87 E CB 2.044 31.646 29.700 -0.163 0.000 1.147 87 E HN 0.056 nan 8.360 nan 0.000 0.414 88 A N 4.637 126.871 122.820 -0.977 0.000 2.450 88 A HA 0.488 4.809 4.320 0.003 0.000 0.255 88 A C -0.226 176.893 177.584 -0.775 0.000 1.096 88 A CA 0.360 51.469 52.037 -1.548 0.000 0.778 88 A CB 0.017 18.610 19.000 -0.679 0.000 1.031 88 A HN 0.664 nan 8.150 nan 0.000 0.494 89 M N 1.501 120.639 119.600 -0.771 0.000 2.569 89 M HA 0.336 4.817 4.480 0.003 0.000 0.279 89 M C -0.283 176.006 176.300 -0.017 0.000 1.253 89 M CA -0.395 54.772 55.300 -0.222 0.000 0.867 89 M CB 2.412 34.930 32.600 -0.136 0.000 1.727 89 M HN 0.599 nan 8.290 nan 0.000 0.467 90 S N 1.188 116.955 115.700 0.111 0.000 2.480 90 S HA 0.405 4.877 4.470 0.003 0.000 0.286 90 S C 0.075 174.838 174.600 0.272 0.000 1.180 90 S CA -0.598 57.727 58.200 0.208 0.000 1.075 90 S CB 0.395 63.737 63.200 0.236 0.000 0.996 90 S HN 0.866 nan 8.310 nan 0.000 0.487 91 N N 4.785 123.564 118.700 0.132 0.000 2.200 91 N HA 0.173 4.914 4.740 0.003 0.000 0.224 91 N C -0.672 174.508 175.510 -0.551 0.000 1.179 91 N CA -0.149 52.857 53.050 -0.074 0.000 0.877 91 N CB 0.266 38.649 38.487 -0.174 0.000 1.072 91 N HN 0.503 nan 8.380 nan 0.000 0.519 92 I N 1.102 121.492 120.570 -0.301 0.000 2.468 92 I HA 0.303 4.474 4.170 0.003 0.000 0.285 92 I C -1.058 175.042 176.117 -0.028 0.000 1.039 92 I CA -0.781 60.302 61.300 -0.363 0.000 1.074 92 I CB 1.327 39.227 38.000 -0.167 0.000 1.228 92 I HN -0.193 nan 8.210 nan 0.000 0.436 93 F N 6.492 126.425 119.950 -0.027 0.000 2.732 93 F HA 0.406 4.934 4.527 0.002 0.000 0.312 93 F C -0.048 175.732 175.800 -0.034 0.000 1.240 93 F CA -0.921 57.064 58.000 -0.026 0.000 1.211 93 F CB 0.353 39.345 39.000 -0.014 0.000 1.331 93 F HN -0.021 nan 8.300 nan 0.000 0.537 94 V N 0.529 120.505 119.914 0.104 0.000 2.447 94 V HA 0.501 4.623 4.120 0.003 0.000 0.292 94 V C 0.828 176.914 176.094 -0.013 0.000 1.021 94 V CA -0.596 61.722 62.300 0.030 0.000 0.850 94 V CB 1.102 32.924 31.823 -0.002 0.000 1.005 94 V HN 0.418 nan 8.190 nan 0.000 0.426 95 R N 3.035 123.518 120.500 -0.029 0.000 2.075 95 R HA 0.542 4.883 4.340 0.003 0.000 0.226 95 R C 0.750 177.011 176.300 -0.065 0.000 1.114 95 R CA 1.853 57.911 56.100 -0.069 0.000 0.972 95 R CB -0.374 29.884 30.300 -0.070 0.000 0.869 95 R HN 1.182 nan 8.270 nan 0.000 0.437 96 E N 0.291 120.466 120.200 -0.041 0.000 2.388 96 E HA 0.559 4.911 4.350 0.003 0.000 0.280 96 E C -2.935 173.651 176.600 -0.024 0.000 1.019 96 E CA -1.106 55.273 56.400 -0.035 0.000 0.806 96 E CB 0.424 30.104 29.700 -0.033 0.000 1.246 96 E HN 0.370 nan 8.360 nan 0.000 0.443 97 P HA 0.492 nan 4.420 nan 0.000 0.269 97 P C -0.912 176.371 177.300 -0.029 0.000 1.209 97 P CA -0.390 62.696 63.100 -0.023 0.000 0.776 97 P CB 0.495 32.184 31.700 -0.018 0.000 0.876 98 N N 0.553 119.233 118.700 -0.034 0.000 2.578 98 N HA 0.269 5.010 4.740 0.003 0.000 0.282 98 N C 0.026 175.513 175.510 -0.037 0.000 1.119 98 N CA -0.381 52.645 53.050 -0.040 0.000 0.948 98 N CB 1.534 39.985 38.487 -0.060 0.000 1.546 98 N HN 0.247 nan 8.380 nan 0.000 0.525 99 A N 3.122 125.926 122.820 -0.027 0.000 2.119 99 A HA 0.131 4.452 4.320 0.003 0.000 0.217 99 A C 1.171 178.740 177.584 -0.025 0.000 1.153 99 A CA 0.567 52.591 52.037 -0.023 0.000 0.692 99 A CB -0.646 18.346 19.000 -0.014 0.000 0.799 99 A HN 0.856 nan 8.150 nan 0.000 0.458 100 L N -1.795 119.411 121.223 -0.028 0.000 3.839 100 L HA -0.246 4.096 4.340 0.003 0.000 0.416 100 L C -0.009 176.864 176.870 0.005 0.000 1.195 100 L CA 0.385 55.214 54.840 -0.018 0.000 0.946 100 L CB -1.646 40.389 42.059 -0.039 0.000 1.891 100 L HN 0.430 nan 8.230 nan 0.000 0.963 101 R N 0.855 121.361 120.500 0.010 0.000 2.215 101 R HA 0.611 4.952 4.340 0.003 0.000 0.336 101 R C 0.770 177.092 176.300 0.037 0.000 0.996 101 R CA 0.241 56.351 56.100 0.017 0.000 0.847 101 R CB 1.516 31.819 30.300 0.005 0.000 1.127 101 R HN 0.307 nan 8.270 nan 0.000 0.465 102 G N 0.419 109.250 108.800 0.052 0.000 2.690 102 G HA2 -0.235 3.727 3.960 0.003 0.000 0.686 102 G HA3 -0.235 3.727 3.960 0.003 0.000 0.686 102 G C 0.256 175.240 174.900 0.140 0.000 1.277 102 G CA -0.440 44.703 45.100 0.071 0.000 0.799 102 G HN 0.421 nan 8.290 nan 0.000 0.613 103 V N 0.952 120.970 119.914 0.173 0.000 2.515 103 V HA -0.063 4.058 4.120 0.003 0.000 0.250 103 V C 2.818 179.152 176.094 0.400 0.000 1.058 103 V CA 2.873 65.361 62.300 0.313 0.000 1.064 103 V CB -0.314 31.694 31.823 0.308 0.000 0.675 103 V HN 0.958 nan 8.190 nan 0.000 0.461 104 L N 0.780 122.203 121.223 0.334 0.000 2.017 104 L HA -0.016 4.326 4.340 0.003 0.000 0.208 104 L C 2.530 179.518 176.870 0.197 0.000 1.073 104 L CA 2.563 57.592 54.840 0.315 0.000 0.745 104 L CB -1.149 41.057 42.059 0.245 0.000 0.894 104 L HN 0.313 nan 8.230 nan 0.000 0.432 105 A N -1.357 121.543 122.820 0.134 0.000 1.933 105 A HA -0.216 4.105 4.320 0.003 0.000 0.218 105 A C 2.111 179.720 177.584 0.042 0.000 1.175 105 A CA 1.576 53.651 52.037 0.065 0.000 0.628 105 A CB -0.449 18.573 19.000 0.037 0.000 0.814 105 A HN 0.655 nan 8.150 nan 0.000 0.444 106 Q N -0.574 119.292 119.800 0.111 0.000 2.079 106 Q HA -0.092 4.250 4.340 0.003 0.000 0.200 106 Q C 2.431 178.363 176.000 -0.113 0.000 0.974 106 Q CA 1.309 57.148 55.803 0.060 0.000 0.840 106 Q CB -0.443 28.472 28.738 0.295 0.000 0.898 106 Q HN 0.655 nan 8.270 nan 0.000 0.430 107 A N 1.556 124.475 122.820 0.166 0.000 1.978 107 A HA -0.125 4.196 4.320 0.003 0.000 0.220 107 A C 2.350 179.971 177.584 0.060 0.000 1.170 107 A CA 1.656 53.808 52.037 0.191 0.000 0.636 107 A CB -0.632 18.608 19.000 0.401 0.000 0.810 107 A HN 0.393 nan 8.150 nan 0.000 0.448 108 A N -0.477 122.368 122.820 0.042 0.000 1.969 108 A HA -0.096 4.226 4.320 0.003 0.000 0.218 108 A C 2.174 179.722 177.584 -0.061 0.000 1.169 108 A CA 2.008 54.061 52.037 0.028 0.000 0.635 108 A CB -0.337 18.674 19.000 0.017 0.000 0.810 108 A HN 0.481 nan 8.150 nan 0.000 0.445 109 R N -1.065 119.311 120.500 -0.206 0.000 2.066 109 R HA -0.004 4.338 4.340 0.003 0.000 0.224 109 R C 1.565 177.622 176.300 -0.404 0.000 1.122 109 R CA 1.639 57.517 56.100 -0.370 0.000 0.974 109 R CB -0.439 29.481 30.300 -0.633 0.000 0.871 109 R HN 0.573 nan 8.270 nan 0.000 0.435 110 H N -0.781 118.129 119.070 -0.266 0.000 2.551 110 H HA 0.309 4.867 4.556 0.002 0.000 0.271 110 H C -0.323 174.972 175.328 -0.056 0.000 0.984 110 H CA 0.167 56.052 56.048 -0.273 0.000 1.164 110 H CB 0.495 29.832 29.762 -0.707 0.000 1.437 110 H HN 0.071 nan 8.280 nan 0.000 0.550 111 L N 0.636 121.906 121.223 0.077 0.000 2.345 111 L HA 0.431 4.773 4.340 0.003 0.000 0.274 111 L C 0.737 177.632 176.870 0.042 0.000 0.999 111 L CA -0.551 54.368 54.840 0.131 0.000 0.849 111 L CB 1.920 44.100 42.059 0.202 0.000 1.220 111 L HN -0.052 nan 8.230 nan 0.000 0.422 112 A N 2.030 124.847 122.820 -0.005 0.000 2.267 112 A HA 0.236 4.558 4.320 0.003 0.000 0.213 112 A C 0.106 177.637 177.584 -0.088 0.000 1.192 112 A CA 0.528 52.532 52.037 -0.055 0.000 0.851 112 A CB -0.301 18.653 19.000 -0.078 0.000 0.881 112 A HN 0.813 nan 8.150 nan 0.000 0.494 113 D N -4.703 115.656 120.400 -0.068 0.000 2.768 113 D HA 0.410 5.051 4.640 0.003 0.000 0.327 113 D C 0.567 176.842 176.300 -0.042 0.000 1.302 113 D CA 0.093 54.037 54.000 -0.094 0.000 0.897 113 D CB 0.309 41.093 40.800 -0.027 0.000 1.420 113 D HN -0.100 nan 8.370 nan 0.000 0.494 114 G N -1.215 107.584 108.800 -0.001 0.000 3.262 114 G HA2 0.210 4.172 3.960 0.003 0.000 0.228 114 G HA3 0.210 4.172 3.960 0.003 0.000 0.228 114 G C 0.139 175.111 174.900 0.121 0.000 1.197 114 G CA -0.266 44.901 45.100 0.111 0.000 0.819 114 G HN 0.251 nan 8.290 nan 0.000 0.531 115 S N -0.136 115.601 115.700 0.062 0.000 2.588 115 S HA 0.127 4.599 4.470 0.003 0.000 0.245 115 S C 0.660 175.395 174.600 0.226 0.000 1.021 115 S CA -0.339 57.979 58.200 0.195 0.000 1.006 115 S CB -0.067 62.990 63.200 -0.238 0.000 0.830 115 S HN 0.651 nan 8.310 nan 0.000 0.468 116 C N 1.111 120.480 119.300 0.116 0.000 3.206 116 C HA 0.419 4.880 4.460 0.003 0.000 0.206 116 C C -2.744 172.407 174.990 0.269 0.000 1.836 116 C CA -2.608 56.492 59.018 0.137 0.000 1.382 116 C CB -0.765 26.945 27.740 -0.049 0.000 2.405 116 C HN 0.178 nan 8.230 nan 0.000 0.516 117 P HA 0.172 nan 4.420 nan 0.000 0.268 117 P C -0.288 177.095 177.300 0.139 0.000 1.204 117 P CA 0.933 64.028 63.100 -0.008 0.000 0.768 117 P CB 1.361 32.897 31.700 -0.274 0.000 0.842 118 V N 3.785 123.713 119.914 0.022 0.000 2.328 118 V HA 0.470 4.592 4.120 0.003 0.000 0.278 118 V C 1.152 177.214 176.094 -0.054 0.000 1.021 118 V CA -0.182 62.111 62.300 -0.011 0.000 0.838 118 V CB 0.834 32.644 31.823 -0.022 0.000 0.999 118 V HN 0.787 nan 8.190 nan 0.000 0.447 119 G N 2.534 111.290 108.800 -0.074 0.000 2.568 119 G HA2 0.343 4.305 3.960 0.003 0.000 0.293 119 G HA3 0.343 4.305 3.960 0.003 0.000 0.293 119 G C 0.661 175.275 174.900 -0.477 0.000 1.347 119 G CA 0.005 44.997 45.100 -0.180 0.000 1.039 119 G HN 0.710 nan 8.290 nan 0.000 0.523 120 E N -1.260 118.417 120.200 -0.873 0.000 2.153 120 E HA -0.167 4.184 4.350 0.003 0.000 0.194 120 E C 1.060 177.270 176.600 -0.650 0.000 0.988 120 E CA 1.023 56.710 56.400 -1.189 0.000 0.811 120 E CB -0.030 29.064 29.700 -1.009 0.000 0.746 120 E HN 0.511 nan 8.360 nan 0.000 0.466 121 H N -0.682 118.312 119.070 -0.128 0.000 2.594 121 H HA 0.181 4.739 4.556 0.003 0.000 0.279 121 H C 1.383 176.733 175.328 0.037 0.000 1.042 121 H CA 0.522 56.569 56.048 0.000 0.000 1.177 121 H CB 0.686 30.480 29.762 0.054 0.000 1.524 121 H HN 0.124 nan 8.280 nan 0.000 0.537 122 T N 0.903 115.507 114.554 0.083 0.000 2.674 122 T HA -0.180 4.171 4.350 0.003 0.000 0.265 122 T C 1.880 176.493 174.700 -0.145 0.000 1.039 122 T CA 1.211 63.289 62.100 -0.038 0.000 1.150 122 T CB -0.166 68.610 68.868 -0.154 0.000 0.864 122 T HN 0.589 nan 8.240 nan 0.000 0.427 123 W N 2.760 123.933 121.300 -0.212 0.000 2.335 123 W HA -0.200 4.462 4.660 0.002 0.000 0.311 123 W C 2.389 178.867 176.519 -0.069 0.000 1.213 123 W CA 1.453 58.698 57.345 -0.166 0.000 1.274 123 W CB -0.481 28.880 29.460 -0.165 0.000 1.148 123 W HN 0.169 nan 8.180 nan 0.000 0.498 124 R N 0.772 121.233 120.500 -0.066 0.000 2.096 124 R HA -0.201 4.141 4.340 0.003 0.000 0.240 124 R C 2.580 178.860 176.300 -0.034 0.000 1.139 124 R CA 2.591 58.640 56.100 -0.086 0.000 0.952 124 R CB -0.823 29.564 30.300 0.145 0.000 0.854 124 R HN 0.174 nan 8.270 nan 0.000 0.436 125 A N 0.419 123.235 122.820 -0.006 0.000 1.877 125 A HA -0.091 4.231 4.320 0.003 0.000 0.216 125 A C 2.360 179.886 177.584 -0.097 0.000 1.186 125 A CA 1.679 53.716 52.037 0.000 0.000 0.620 125 A CB -0.875 18.153 19.000 0.047 0.000 0.822 125 A HN 0.553 nan 8.150 nan 0.000 0.443 126 A N -1.421 121.265 122.820 -0.223 0.000 1.908 126 A HA -0.154 4.168 4.320 0.003 0.000 0.218 126 A C 2.144 179.540 177.584 -0.313 0.000 1.181 126 A CA 1.754 53.658 52.037 -0.221 0.000 0.627 126 A CB -0.921 17.955 19.000 -0.206 0.000 0.818 126 A HN 0.738 nan 8.150 nan 0.000 0.445 127 Y N -1.101 118.770 120.300 -0.715 0.000 2.097 127 Y HA -0.292 4.259 4.550 0.002 0.000 0.282 127 Y C 2.131 177.623 175.900 -0.680 0.000 1.152 127 Y CA 2.170 59.728 58.100 -0.904 0.000 1.136 127 Y CB -0.487 37.171 38.460 -1.337 0.000 0.975 127 Y HN 0.461 nan 8.280 nan 0.000 0.498 128 W N -0.695 120.439 121.300 -0.277 0.000 2.425 128 W HA -0.120 4.542 4.660 0.003 0.000 0.277 128 W C 3.009 179.373 176.519 -0.257 0.000 1.231 128 W CA 1.258 58.410 57.345 -0.320 0.000 1.248 128 W CB -0.552 28.649 29.460 -0.432 0.000 1.117 128 W HN 0.097 nan 8.180 nan 0.000 0.568 129 S N 0.348 116.023 115.700 -0.042 0.000 2.371 129 S HA -0.125 4.346 4.470 0.003 0.000 0.224 129 S C 2.031 176.583 174.600 -0.080 0.000 1.029 129 S CA 1.459 59.644 58.200 -0.026 0.000 0.978 129 S CB -0.504 62.698 63.200 0.005 0.000 0.833 129 S HN 0.123 nan 8.310 nan 0.000 0.466 130 A N 1.341 124.051 122.820 -0.184 0.000 1.933 130 A HA -0.101 4.221 4.320 0.003 0.000 0.218 130 A C 2.233 179.664 177.584 -0.255 0.000 1.175 130 A CA 1.528 53.434 52.037 -0.218 0.000 0.628 130 A CB -0.721 18.107 19.000 -0.287 0.000 0.814 130 A HN 0.571 nan 8.150 nan 0.000 0.444 131 Q N 0.186 119.783 119.800 -0.338 0.000 2.124 131 Q HA -0.103 4.239 4.340 0.003 0.000 0.202 131 Q C 2.403 178.374 176.000 -0.047 0.000 0.977 131 Q CA 1.661 57.344 55.803 -0.200 0.000 0.850 131 Q CB -0.736 27.875 28.738 -0.213 0.000 0.901 131 Q HN 0.654 nan 8.270 nan 0.000 0.429 132 S N 1.144 116.843 115.700 -0.001 0.000 2.356 132 S HA -0.148 4.324 4.470 0.003 0.000 0.223 132 S C 2.030 176.603 174.600 -0.045 0.000 1.032 132 S CA 1.120 59.337 58.200 0.028 0.000 1.005 132 S CB -0.311 62.950 63.200 0.100 0.000 0.867 132 S HN 0.541 nan 8.310 nan 0.000 0.449 133 A N 1.495 124.279 122.820 -0.060 0.000 1.892 133 A HA -0.105 4.216 4.320 0.003 0.000 0.218 133 A C 2.153 179.635 177.584 -0.171 0.000 1.188 133 A CA 1.460 53.454 52.037 -0.072 0.000 0.631 133 A CB -0.863 18.103 19.000 -0.056 0.000 0.822 133 A HN 0.458 nan 8.150 nan 0.000 0.447 134 L N -1.006 120.047 121.223 -0.282 0.000 2.056 134 L HA -0.177 4.164 4.340 0.003 0.000 0.207 134 L C 3.112 179.507 176.870 -0.791 0.000 1.078 134 L CA 0.990 55.501 54.840 -0.550 0.000 0.749 134 L CB -0.523 41.132 42.059 -0.673 0.000 0.901 134 L HN 0.454 nan 8.230 nan 0.000 0.433 135 A N 0.020 122.488 122.820 -0.586 0.000 1.877 135 A HA -0.185 4.136 4.320 0.003 0.000 0.216 135 A C 2.527 179.815 177.584 -0.494 0.000 1.186 135 A CA 1.796 53.488 52.037 -0.575 0.000 0.620 135 A CB -0.749 17.670 19.000 -0.968 0.000 0.822 135 A HN 0.398 nan 8.150 nan 0.000 0.443 136 A N -0.161 122.508 122.820 -0.251 0.000 1.877 136 A HA 0.163 4.485 4.320 0.003 0.000 0.216 136 A C 2.527 180.132 177.584 0.034 0.000 1.186 136 A CA 2.154 54.260 52.037 0.115 0.000 0.620 136 A CB -1.085 18.032 19.000 0.194 0.000 0.822 136 A HN 1.083 nan 8.150 nan 0.000 0.443 137 A N -0.052 122.725 122.820 -0.072 0.000 1.908 137 A HA 0.112 4.433 4.320 0.003 0.000 0.218 137 A C 2.528 180.071 177.584 -0.067 0.000 1.181 137 A CA 2.286 54.285 52.037 -0.062 0.000 0.627 137 A CB -1.111 17.823 19.000 -0.110 0.000 0.818 137 A HN 1.108 nan 8.150 nan 0.000 0.445 138 A N -0.080 122.638 122.820 -0.170 0.000 1.883 138 A HA 0.080 4.402 4.320 0.003 0.000 0.217 138 A C 2.545 180.156 177.584 0.045 0.000 1.186 138 A CA 2.443 54.432 52.037 -0.079 0.000 0.624 138 A CB -1.157 17.803 19.000 -0.067 0.000 0.822 138 A HN 1.153 nan 8.150 nan 0.000 0.444 139 A N -0.785 122.089 122.820 0.090 0.000 1.883 139 A HA -0.028 4.294 4.320 0.003 0.000 0.217 139 A C 2.273 179.931 177.584 0.122 0.000 1.186 139 A CA 2.003 54.132 52.037 0.154 0.000 0.624 139 A CB -0.931 18.226 19.000 0.263 0.000 0.822 139 A HN 0.419 nan 8.150 nan 0.000 0.444 140 V N -0.322 119.661 119.914 0.115 0.000 2.323 140 V HA -0.196 3.925 4.120 0.003 0.000 0.244 140 V C 2.572 178.746 176.094 0.133 0.000 1.041 140 V CA 1.961 64.335 62.300 0.122 0.000 1.025 140 V CB -0.797 31.101 31.823 0.124 0.000 0.656 140 V HN 0.625 nan 8.190 nan 0.000 0.451 141 R N 0.273 120.840 120.500 0.112 0.000 2.140 141 R HA -0.250 4.092 4.340 0.003 0.000 0.250 141 R C 1.740 178.074 176.300 0.057 0.000 1.150 141 R CA 2.323 58.473 56.100 0.084 0.000 0.966 141 R CB -0.332 29.983 30.300 0.025 0.000 0.869 141 R HN 0.522 nan 8.270 nan 0.000 0.445 142 D N -2.295 118.144 120.400 0.065 0.000 2.355 142 D HA 0.075 4.716 4.640 0.003 0.000 0.218 142 D C 1.066 177.405 176.300 0.066 0.000 1.004 142 D CA 1.192 55.226 54.000 0.058 0.000 0.880 142 D CB 0.947 41.787 40.800 0.067 0.000 0.911 142 D HN 0.594 nan 8.370 nan 0.000 0.528 143 G N -0.287 108.563 108.800 0.084 0.000 2.738 143 G HA2 -0.037 3.924 3.960 0.003 0.000 0.195 143 G HA3 -0.037 3.924 3.960 0.003 0.000 0.195 143 G C 0.445 175.396 174.900 0.085 0.000 1.001 143 G CA -0.029 45.120 45.100 0.081 0.000 0.759 143 G HN 0.464 nan 8.290 nan 0.000 0.494 144 A N 1.752 124.626 122.820 0.091 0.000 2.488 144 A HA 0.609 4.930 4.320 0.003 0.000 0.249 144 A C -0.002 177.643 177.584 0.101 0.000 1.083 144 A CA -0.043 52.047 52.037 0.089 0.000 0.768 144 A CB 0.502 19.558 19.000 0.094 0.000 1.017 144 A HN 0.135 nan 8.150 nan 0.000 0.496 145 P HA 0.035 nan 4.420 nan 0.000 0.221 145 P C 0.303 177.699 177.300 0.161 0.000 1.150 145 P CA 1.864 65.033 63.100 0.114 0.000 0.800 145 P CB 0.193 31.954 31.700 0.102 0.000 0.787 146 A N -1.186 121.729 122.820 0.159 0.000 2.604 146 A HA 0.717 5.039 4.320 0.003 0.000 0.295 146 A C -1.615 176.037 177.584 0.113 0.000 1.067 146 A CA -0.148 51.996 52.037 0.178 0.000 0.683 146 A CB 1.485 20.663 19.000 0.297 0.000 1.281 146 A HN 0.193 nan 8.150 nan 0.000 0.407 147 A N 0.102 122.999 122.820 0.127 0.000 2.572 147 A HA 0.688 5.010 4.320 0.003 0.000 0.295 147 A C -2.008 175.708 177.584 0.221 0.000 1.072 147 A CA -0.432 51.685 52.037 0.133 0.000 0.691 147 A CB 1.169 20.291 19.000 0.203 0.000 1.291 147 A HN 1.801 nan 8.150 nan 0.000 0.404 148 Y N 1.774 122.107 120.300 0.055 0.000 2.342 148 Y HA 0.603 5.155 4.550 0.002 0.000 0.338 148 Y C 0.186 176.185 175.900 0.166 0.000 0.965 148 Y CA -1.352 56.821 58.100 0.122 0.000 1.159 148 Y CB 1.012 39.531 38.460 0.099 0.000 1.157 148 Y HN 0.926 nan 8.280 nan 0.000 0.486 149 A N 7.657 130.546 122.820 0.115 0.000 2.310 149 A HA 0.332 4.654 4.320 0.003 0.000 0.300 149 A C -0.511 176.872 177.584 -0.334 0.000 1.269 149 A CA -0.591 51.428 52.037 -0.031 0.000 0.909 149 A CB -0.316 18.711 19.000 0.044 0.000 1.144 149 A HN 0.916 nan 8.150 nan 0.000 0.540 150 L N 4.378 125.358 121.223 -0.405 0.000 2.423 150 L HA 0.193 4.534 4.340 0.003 0.000 0.249 150 L C -0.522 176.351 176.870 0.005 0.000 1.276 150 L CA -0.449 54.141 54.840 -0.416 0.000 1.199 150 L CB -0.598 41.233 42.059 -0.381 0.000 1.407 150 L HN 0.708 nan 8.230 nan 0.000 0.410 151 C N 3.054 122.352 119.300 -0.003 0.000 2.593 151 C HA 0.487 4.949 4.460 0.003 0.000 0.409 151 C C 0.517 175.576 174.990 0.115 0.000 1.304 151 C CA -0.478 58.580 59.018 0.067 0.000 2.007 151 C CB 0.207 27.973 27.740 0.042 0.000 2.614 151 C HN 0.658 nan 8.230 nan 0.000 0.585 152 R N 4.167 124.757 120.500 0.150 0.000 2.937 152 R HA 0.236 4.578 4.340 0.003 0.000 0.273 152 R C -3.131 173.267 176.300 0.163 0.000 1.176 152 R CA -0.880 55.332 56.100 0.187 0.000 1.132 152 R CB 1.857 32.299 30.300 0.236 0.000 1.270 152 R HN 0.421 nan 8.270 nan 0.000 0.425 153 P HA 0.164 nan 4.420 nan 0.000 0.269 153 P C -2.475 174.945 177.300 0.200 0.000 1.215 153 P CA -0.915 62.317 63.100 0.219 0.000 0.780 153 P CB 0.127 31.960 31.700 0.222 0.000 0.898 154 P HA 0.076 nan 4.420 nan 0.000 0.275 154 P C 0.548 177.955 177.300 0.178 0.000 1.270 154 P CA 0.203 63.407 63.100 0.173 0.000 0.791 154 P CB 0.373 32.193 31.700 0.199 0.000 1.089 155 G N -1.531 107.352 108.800 0.138 0.000 2.663 155 G HA2 -0.024 3.938 3.960 0.003 0.000 0.200 155 G HA3 -0.024 3.938 3.960 0.003 0.000 0.200 155 G C 1.033 176.028 174.900 0.157 0.000 1.114 155 G CA 0.240 45.428 45.100 0.147 0.000 0.861 155 G HN 0.737 nan 8.290 nan 0.000 0.702 156 H N -1.564 117.444 119.070 -0.102 0.000 2.546 156 H HA 0.168 4.725 4.556 0.003 0.000 0.277 156 H C 1.589 176.762 175.328 -0.258 0.000 1.004 156 H CA 0.613 56.546 56.048 -0.192 0.000 1.231 156 H CB -0.047 29.591 29.762 -0.206 0.000 1.382 156 H HN 0.283 nan 8.280 nan 0.000 0.580 157 H N 0.821 119.850 119.070 -0.069 0.000 2.539 157 H HA 0.374 4.931 4.556 0.002 0.000 0.269 157 H C 0.613 175.892 175.328 -0.082 0.000 0.980 157 H CA 0.397 56.357 56.048 -0.147 0.000 1.152 157 H CB 0.150 29.865 29.762 -0.078 0.000 1.407 157 H HN 0.496 nan 8.280 nan 0.000 0.564 158 A N 2.020 124.886 122.820 0.075 0.000 2.354 158 A HA 0.328 4.650 4.320 0.003 0.000 0.281 158 A C 0.587 178.202 177.584 0.053 0.000 1.174 158 A CA -0.346 51.742 52.037 0.084 0.000 0.828 158 A CB 0.346 19.462 19.000 0.194 0.000 1.099 158 A HN 0.252 nan 8.150 nan 0.000 0.516 159 R N 1.722 122.203 120.500 -0.032 0.000 2.541 159 R HA 0.311 4.653 4.340 0.003 0.000 0.263 159 R C 1.239 177.519 176.300 -0.032 0.000 1.112 159 R CA -0.709 55.339 56.100 -0.088 0.000 1.170 159 R CB 0.437 30.656 30.300 -0.135 0.000 1.167 159 R HN 0.462 nan 8.270 nan 0.000 0.582 160 V N 0.968 120.831 119.914 -0.085 0.000 2.317 160 V HA -0.266 3.855 4.120 0.003 0.000 0.251 160 V C 1.185 177.332 176.094 0.089 0.000 1.065 160 V CA 2.396 64.682 62.300 -0.023 0.000 1.049 160 V CB -0.560 31.222 31.823 -0.069 0.000 0.651 160 V HN 0.931 nan 8.190 nan 0.000 0.450 161 D N -1.646 118.690 120.400 -0.107 0.000 2.740 161 D HA 0.483 5.125 4.640 0.003 0.000 0.301 161 D C -0.221 175.756 176.300 -0.539 0.000 1.408 161 D CA 0.540 54.419 54.000 -0.201 0.000 0.808 161 D CB 0.591 41.463 40.800 0.119 0.000 1.128 161 D HN 0.412 nan 8.370 nan 0.000 0.465 162 A N -0.133 122.159 122.820 -0.879 0.000 2.540 162 A HA 0.705 5.026 4.320 0.003 0.000 0.297 162 A C -0.526 176.831 177.584 -0.378 0.000 1.056 162 A CA -0.386 51.316 52.037 -0.558 0.000 0.700 162 A CB 1.261 20.131 19.000 -0.217 0.000 1.280 162 A HN 0.365 nan 8.150 nan 0.000 0.398 163 A N 0.464 123.274 122.820 -0.016 0.000 2.280 163 A HA 0.900 5.222 4.320 0.003 0.000 0.268 163 A C 0.692 178.254 177.584 -0.036 0.000 1.111 163 A CA 0.239 52.325 52.037 0.082 0.000 0.814 163 A CB 0.499 19.634 19.000 0.226 0.000 1.093 163 A HN 2.690 nan 8.150 nan 0.000 0.498 164 G N -2.522 106.213 108.800 -0.108 0.000 2.429 164 G HA2 0.551 4.513 3.960 0.003 0.000 0.300 164 G HA3 0.551 4.513 3.960 0.003 0.000 0.300 164 G C 0.339 175.146 174.900 -0.154 0.000 1.598 164 G CA 0.436 45.484 45.100 -0.088 0.000 0.863 164 G HN 2.323 nan 8.290 nan 0.000 0.614 165 G N 0.538 109.116 108.800 -0.369 0.000 2.338 165 G HA2 0.060 4.022 3.960 0.003 0.000 0.296 165 G HA3 0.060 4.022 3.960 0.003 0.000 0.296 165 G C 0.787 175.372 174.900 -0.524 0.000 1.040 165 G CA 0.839 45.396 45.100 -0.906 0.000 1.004 165 G HN 2.174 nan 8.290 nan 0.000 0.509 166 F N -4.262 115.626 119.950 -0.104 0.000 2.794 166 F HA -0.257 4.271 4.527 0.003 0.000 0.335 166 F C 1.289 177.054 175.800 -0.058 0.000 0.653 166 F CA -0.228 57.802 58.000 0.050 0.000 1.266 166 F CB -2.299 36.795 39.000 0.157 0.000 1.666 166 F HN 0.589 nan 8.300 nan 0.000 0.314 167 C N -0.310 118.915 119.300 -0.126 0.000 2.411 167 C HA 0.692 5.153 4.460 0.003 0.000 0.330 167 C C 1.292 176.021 174.990 -0.434 0.000 1.224 167 C CA -0.335 58.624 59.018 -0.099 0.000 1.770 167 C CB 1.180 28.985 27.740 0.108 0.000 2.297 167 C HN 0.353 nan 8.230 nan 0.000 0.507 168 Y N 0.213 120.615 120.300 0.170 0.000 2.723 168 Y HA 0.477 5.028 4.550 0.002 0.000 0.272 168 Y C 0.342 176.338 175.900 0.160 0.000 1.142 168 Y CA -0.040 58.173 58.100 0.187 0.000 1.217 168 Y CB 0.180 38.700 38.460 0.099 0.000 1.391 168 Y HN 0.385 nan 8.280 nan 0.000 0.479 169 L N 0.841 122.203 121.223 0.232 0.000 2.408 169 L HA 0.389 4.731 4.340 0.003 0.000 0.268 169 L C -0.565 176.461 176.870 0.259 0.000 0.986 169 L CA -0.808 54.132 54.840 0.168 0.000 0.820 169 L CB 1.651 43.744 42.059 0.056 0.000 1.303 169 L HN 0.020 nan 8.230 nan 0.000 0.411 170 N N 2.635 121.607 118.700 0.454 0.000 2.739 170 N HA 0.035 4.776 4.740 0.003 0.000 0.266 170 N C 0.602 176.192 175.510 0.133 0.000 1.168 170 N CA -0.001 53.182 53.050 0.222 0.000 1.055 170 N CB 0.360 38.915 38.487 0.113 0.000 1.393 170 N HN 0.580 nan 8.380 nan 0.000 0.514 171 N N 1.947 120.707 118.700 0.100 0.000 2.060 171 N HA -0.224 4.517 4.740 0.003 0.000 0.195 171 N C 1.452 176.990 175.510 0.046 0.000 1.028 171 N CA 1.546 54.625 53.050 0.049 0.000 0.861 171 N CB -0.214 38.293 38.487 0.034 0.000 1.029 171 N HN 0.542 nan 8.380 nan 0.000 0.428 172 A N 1.003 123.862 122.820 0.066 0.000 1.898 172 A HA 0.121 4.442 4.320 0.003 0.000 0.216 172 A C 2.429 180.084 177.584 0.119 0.000 1.181 172 A CA 1.823 53.908 52.037 0.081 0.000 0.620 172 A CB -0.737 18.319 19.000 0.092 0.000 0.819 172 A HN 0.349 nan 8.150 nan 0.000 0.442 173 A N -0.156 122.745 122.820 0.135 0.000 1.930 173 A HA -0.030 4.291 4.320 0.003 0.000 0.217 173 A C 2.090 179.774 177.584 0.167 0.000 1.175 173 A CA 1.416 53.597 52.037 0.240 0.000 0.627 173 A CB -0.570 18.430 19.000 -0.001 0.000 0.815 173 A HN 0.482 nan 8.150 nan 0.000 0.443 174 I N -0.193 120.411 120.570 0.057 0.000 2.179 174 I HA -0.281 3.891 4.170 0.003 0.000 0.242 174 I C 2.975 179.098 176.117 0.010 0.000 1.088 174 I CA 1.074 62.384 61.300 0.017 0.000 1.357 174 I CB -0.305 37.690 38.000 -0.007 0.000 1.051 174 I HN 0.348 nan 8.210 nan 0.000 0.409 175 A N 0.695 123.521 122.820 0.010 0.000 1.908 175 A HA -0.205 4.117 4.320 0.003 0.000 0.218 175 A C 2.538 180.141 177.584 0.032 0.000 1.181 175 A CA 1.997 54.033 52.037 -0.002 0.000 0.627 175 A CB -0.930 18.075 19.000 0.009 0.000 0.818 175 A HN 0.439 nan 8.150 nan 0.000 0.445 176 A N -1.082 121.780 122.820 0.069 0.000 1.877 176 A HA -0.205 4.116 4.320 0.003 0.000 0.216 176 A C 2.165 179.786 177.584 0.062 0.000 1.186 176 A CA 2.152 54.215 52.037 0.043 0.000 0.620 176 A CB -0.551 18.431 19.000 -0.030 0.000 0.822 176 A HN 0.538 nan 8.150 nan 0.000 0.443 177 Q N -0.213 119.663 119.800 0.126 0.000 2.084 177 Q HA -0.033 4.309 4.340 0.003 0.000 0.202 177 Q C 2.063 178.092 176.000 0.049 0.000 0.978 177 Q CA 2.077 57.949 55.803 0.114 0.000 0.844 177 Q CB -0.617 28.199 28.738 0.130 0.000 0.898 177 Q HN 0.567 nan 8.270 nan 0.000 0.426 178 A N 0.181 123.009 122.820 0.012 0.000 1.908 178 A HA -0.175 4.147 4.320 0.003 0.000 0.218 178 A C 2.074 179.659 177.584 0.003 0.000 1.181 178 A CA 1.581 53.604 52.037 -0.023 0.000 0.627 178 A CB -0.868 18.076 19.000 -0.093 0.000 0.818 178 A HN 0.468 nan 8.150 nan 0.000 0.445 179 L N -1.174 120.073 121.223 0.039 0.000 2.191 179 L HA -0.139 4.203 4.340 0.003 0.000 0.212 179 L C 2.623 179.559 176.870 0.110 0.000 1.103 179 L CA 0.715 55.621 54.840 0.109 0.000 0.769 179 L CB -0.455 41.695 42.059 0.151 0.000 0.908 179 L HN 0.269 nan 8.230 nan 0.000 0.438 180 R N 0.230 120.774 120.500 0.072 0.000 2.237 180 R HA -0.047 4.294 4.340 0.003 0.000 0.219 180 R C 2.189 178.505 176.300 0.026 0.000 1.080 180 R CA 1.061 57.198 56.100 0.062 0.000 0.995 180 R CB -0.523 29.810 30.300 0.056 0.000 0.875 180 R HN 0.339 nan 8.270 nan 0.000 0.462 181 A N 0.788 123.610 122.820 0.005 0.000 2.015 181 A HA -0.183 4.139 4.320 0.003 0.000 0.219 181 A C 2.179 179.729 177.584 -0.056 0.000 1.163 181 A CA 1.664 53.691 52.037 -0.017 0.000 0.646 181 A CB -0.143 18.848 19.000 -0.016 0.000 0.806 181 A HN 0.244 nan 8.150 nan 0.000 0.448 182 R N -1.641 118.790 120.500 -0.116 0.000 2.225 182 R HA 0.108 4.449 4.340 0.003 0.000 0.194 182 R C -0.035 176.068 176.300 -0.328 0.000 0.949 182 R CA 0.268 56.212 56.100 -0.259 0.000 1.088 182 R CB 0.132 30.199 30.300 -0.388 0.000 1.106 182 R HN 0.459 nan 8.270 nan 0.000 0.566 183 H N -0.168 118.907 119.070 0.007 0.000 2.459 183 H HA 0.420 4.978 4.556 0.002 0.000 0.332 183 H C 0.187 175.514 175.328 -0.002 0.000 1.094 183 H CA 0.116 56.166 56.048 0.003 0.000 1.224 183 H CB 2.155 31.923 29.762 0.010 0.000 1.449 183 H HN 0.306 nan 8.280 nan 0.000 0.484 184 A N 3.915 126.796 122.820 0.102 0.000 1.969 184 A HA -0.066 4.255 4.320 0.003 0.000 0.218 184 A C 0.932 178.535 177.584 0.030 0.000 1.169 184 A CA 1.004 53.066 52.037 0.041 0.000 0.635 184 A CB 0.090 19.092 19.000 0.003 0.000 0.810 184 A HN 0.592 nan 8.150 nan 0.000 0.445 185 R N -0.921 119.593 120.500 0.022 0.000 2.476 185 R HA 0.561 4.902 4.340 0.003 0.000 0.305 185 R C -1.797 174.564 176.300 0.102 0.000 0.965 185 R CA -0.322 55.779 56.100 0.001 0.000 0.867 185 R CB 2.427 32.541 30.300 -0.311 0.000 1.176 185 R HN 0.066 nan 8.270 nan 0.000 0.447 186 V N 1.938 121.975 119.914 0.205 0.000 2.604 186 V HA 0.733 4.855 4.120 0.003 0.000 0.305 186 V C -0.324 175.878 176.094 0.180 0.000 1.043 186 V CA -0.880 61.502 62.300 0.138 0.000 0.888 186 V CB 1.869 33.714 31.823 0.037 0.000 0.995 186 V HN 0.887 nan 8.190 nan 0.000 0.429 187 A N 4.021 126.925 122.820 0.139 0.000 2.337 187 A HA 0.885 5.206 4.320 0.003 0.000 0.329 187 A C -0.840 176.753 177.584 0.015 0.000 1.146 187 A CA -0.581 51.479 52.037 0.037 0.000 0.800 187 A CB 1.627 20.680 19.000 0.088 0.000 1.220 187 A HN 0.709 nan 8.150 nan 0.000 0.472 188 V N 2.933 122.852 119.914 0.010 0.000 2.357 188 V HA 0.437 4.559 4.120 0.003 0.000 0.284 188 V C -0.712 175.444 176.094 0.103 0.000 1.018 188 V CA -0.432 61.928 62.300 0.099 0.000 0.841 188 V CB 1.010 32.942 31.823 0.181 0.000 0.991 188 V HN 0.774 nan 8.190 nan 0.000 0.437 189 L N 4.386 125.652 121.223 0.071 0.000 2.305 189 L HA 0.709 5.051 4.340 0.003 0.000 0.284 189 L C -0.698 176.205 176.870 0.055 0.000 1.013 189 L CA 0.131 54.979 54.840 0.014 0.000 0.819 189 L CB 1.550 43.619 42.059 0.017 0.000 1.227 189 L HN 0.657 nan 8.230 nan 0.000 0.417 190 D N 2.525 122.948 120.400 0.038 0.000 2.414 190 D HA 0.293 4.935 4.640 0.003 0.000 0.232 190 D C 0.429 176.792 176.300 0.106 0.000 1.070 190 D CA 0.022 54.092 54.000 0.116 0.000 0.839 190 D CB 1.569 42.536 40.800 0.277 0.000 1.079 190 D HN 0.697 nan 8.370 nan 0.000 0.521 191 T N 0.051 114.658 114.554 0.088 0.000 3.092 191 T HA 0.094 4.446 4.350 0.003 0.000 0.258 191 T C 0.648 175.438 174.700 0.150 0.000 1.031 191 T CA -0.614 61.574 62.100 0.146 0.000 0.925 191 T CB 0.106 69.076 68.868 0.168 0.000 1.036 191 T HN 0.293 nan 8.240 nan 0.000 0.544 192 D N 1.194 121.659 120.400 0.109 0.000 2.419 192 D HA -0.029 4.613 4.640 0.003 0.000 0.236 192 D C 1.151 177.601 176.300 0.251 0.000 1.165 192 D CA -0.129 53.950 54.000 0.131 0.000 0.882 192 D CB 0.985 41.825 40.800 0.068 0.000 1.201 192 D HN 0.084 nan 8.370 nan 0.000 0.443 193 M N 2.699 122.431 119.600 0.221 0.000 2.267 193 M HA -0.147 4.335 4.480 0.003 0.000 0.263 193 M C -0.092 176.306 176.300 0.163 0.000 1.063 193 M CA 1.604 56.988 55.300 0.139 0.000 1.090 193 M CB -0.221 32.396 32.600 0.027 0.000 1.392 193 M HN 0.346 nan 8.290 nan 0.000 0.422 194 H N -1.167 118.168 119.070 0.443 0.000 2.499 194 H HA 0.283 4.840 4.556 0.002 0.000 0.340 194 H C -0.544 174.980 175.328 0.326 0.000 1.148 194 H CA -0.777 55.507 56.048 0.393 0.000 1.215 194 H CB 0.512 30.514 29.762 0.399 0.000 1.529 194 H HN 0.139 nan 8.280 nan 0.000 0.510 195 H N 1.662 120.777 119.070 0.075 0.000 2.928 195 H HA 0.044 4.601 4.556 0.002 0.000 0.338 195 H C 0.327 175.588 175.328 -0.111 0.000 1.047 195 H CA -0.139 55.736 56.048 -0.288 0.000 1.435 195 H CB 0.633 29.936 29.762 -0.766 0.000 1.428 195 H HN 0.949 nan 8.280 nan 0.000 0.590 196 G N 5.274 113.785 108.800 -0.482 0.000 3.343 196 G HA2 -0.077 3.885 3.960 0.003 0.000 0.264 196 G HA3 -0.077 3.885 3.960 0.003 0.000 0.264 196 G C 1.197 175.665 174.900 -0.719 0.000 0.884 196 G CA -0.437 44.302 45.100 -0.602 0.000 1.916 196 G HN 0.798 nan 8.290 nan 0.000 0.618 197 Q N 1.088 120.490 119.800 -0.664 0.000 2.234 197 Q HA -0.101 4.241 4.340 0.003 0.000 0.206 197 Q C 1.927 177.751 176.000 -0.293 0.000 0.980 197 Q CA 1.845 57.393 55.803 -0.424 0.000 0.869 197 Q CB -0.663 27.983 28.738 -0.153 0.000 0.912 197 Q HN 0.383 nan 8.270 nan 0.000 0.436 198 G N 1.775 110.421 108.800 -0.258 0.000 2.404 198 G HA2 -0.158 3.804 3.960 0.003 0.000 0.215 198 G HA3 -0.158 3.804 3.960 0.003 0.000 0.215 198 G C 1.634 176.366 174.900 -0.280 0.000 1.174 198 G CA 1.034 46.011 45.100 -0.205 0.000 0.780 198 G HN 0.367 nan 8.290 nan 0.000 0.537 199 I N 0.452 120.806 120.570 -0.359 0.000 2.226 199 I HA -0.212 3.960 4.170 0.003 0.000 0.245 199 I C 2.836 178.655 176.117 -0.497 0.000 1.100 199 I CA 1.546 62.589 61.300 -0.428 0.000 1.374 199 I CB -0.376 37.286 38.000 -0.564 0.000 1.057 199 I HN 0.282 nan 8.210 nan 0.000 0.413 200 Q N 1.340 120.765 119.800 -0.626 0.000 2.045 200 Q HA -0.309 4.033 4.340 0.003 0.000 0.206 200 Q C 2.224 178.206 176.000 -0.030 0.000 0.991 200 Q CA 2.198 57.886 55.803 -0.191 0.000 0.851 200 Q CB -0.185 28.602 28.738 0.082 0.000 0.911 200 Q HN 0.492 nan 8.270 nan 0.000 0.418 201 E N 0.051 120.152 120.200 -0.164 0.000 2.077 201 E HA -0.189 4.163 4.350 0.003 0.000 0.193 201 E C 2.082 178.595 176.600 -0.146 0.000 0.989 201 E CA 1.272 57.577 56.400 -0.158 0.000 0.800 201 E CB -0.161 29.427 29.700 -0.188 0.000 0.746 201 E HN 0.532 nan 8.360 nan 0.000 0.452 202 I N -0.039 120.346 120.570 -0.308 0.000 2.264 202 I HA -0.251 3.920 4.170 0.003 0.000 0.248 202 I C 1.118 176.911 176.117 -0.539 0.000 1.111 202 I CA 1.113 62.090 61.300 -0.539 0.000 1.382 202 I CB -0.064 37.408 38.000 -0.880 0.000 1.060 202 I HN 0.086 nan 8.210 nan 0.000 0.418 203 F N -1.791 118.152 119.950 -0.011 0.000 2.668 203 F HA 0.140 4.669 4.527 0.002 0.000 0.301 203 F C 1.473 177.337 175.800 0.107 0.000 1.106 203 F CA -0.557 57.459 58.000 0.028 0.000 1.289 203 F CB -0.692 38.313 39.000 0.007 0.000 1.006 203 F HN -0.070 nan 8.300 nan 0.000 0.535 204 Y N 1.387 121.742 120.300 0.091 0.000 2.224 204 Y HA -0.081 4.471 4.550 0.003 0.000 0.289 204 Y C 2.134 178.094 175.900 0.100 0.000 1.146 204 Y CA 1.288 59.447 58.100 0.099 0.000 1.182 204 Y CB -0.134 38.359 38.460 0.055 0.000 0.983 204 Y HN 0.054 nan 8.280 nan 0.000 0.524 205 A N -0.113 122.782 122.820 0.124 0.000 2.462 205 A HA 0.329 4.650 4.320 0.003 0.000 0.261 205 A C 0.470 178.069 177.584 0.025 0.000 1.323 205 A CA -0.316 51.744 52.037 0.039 0.000 0.913 205 A CB -0.204 18.835 19.000 0.065 0.000 1.028 205 A HN 0.248 nan 8.150 nan 0.000 0.511 206 R N -0.651 119.875 120.500 0.044 0.000 2.750 206 R HA 0.506 4.847 4.340 0.003 0.000 0.281 206 R C 0.504 176.746 176.300 -0.096 0.000 0.972 206 R CA -0.648 55.460 56.100 0.013 0.000 0.912 206 R CB 1.384 31.755 30.300 0.119 0.000 1.187 206 R HN 0.436 nan 8.270 nan 0.000 0.464 207 R N 0.116 120.467 120.500 -0.249 0.000 2.476 207 R HA 0.063 4.404 4.340 0.003 0.000 0.276 207 R C 0.088 176.267 176.300 -0.202 0.000 0.941 207 R CA 0.114 55.852 56.100 -0.602 0.000 1.088 207 R CB 0.277 29.833 30.300 -1.241 0.000 1.216 207 R HN 0.578 nan 8.270 nan 0.000 0.533 208 D N 0.862 121.229 120.400 -0.056 0.000 2.317 208 D HA -0.035 4.606 4.640 0.003 0.000 0.211 208 D C 0.226 176.593 176.300 0.111 0.000 0.966 208 D CA 0.345 54.377 54.000 0.054 0.000 0.876 208 D CB 0.270 41.084 40.800 0.025 0.000 0.927 208 D HN 0.073 nan 8.370 nan 0.000 0.519 209 V N 1.844 121.734 119.914 -0.039 0.000 2.409 209 V HA 0.224 4.346 4.120 0.003 0.000 0.290 209 V C -0.356 175.572 176.094 -0.276 0.000 1.017 209 V CA -1.093 61.063 62.300 -0.238 0.000 0.841 209 V CB 1.564 32.906 31.823 -0.802 0.000 1.003 209 V HN 0.064 nan 8.190 nan 0.000 0.426 210 L N 5.520 126.478 121.223 -0.441 0.000 2.397 210 L HA 0.471 4.813 4.340 0.003 0.000 0.271 210 L C -0.883 175.894 176.870 -0.154 0.000 1.148 210 L CA 0.282 54.825 54.840 -0.496 0.000 0.825 210 L CB 0.660 42.047 42.059 -1.120 0.000 1.117 210 L HN 0.640 nan 8.230 nan 0.000 0.456 211 Y N 4.619 124.839 120.300 -0.133 0.000 2.376 211 Y HA 0.698 5.249 4.550 0.002 0.000 0.340 211 Y C -1.258 174.647 175.900 0.008 0.000 0.965 211 Y CA -0.948 57.138 58.100 -0.024 0.000 1.078 211 Y CB 1.659 40.178 38.460 0.099 0.000 1.193 211 Y HN 0.373 nan 8.280 nan 0.000 0.452 212 V N 4.850 124.443 119.914 -0.535 0.000 2.577 212 V HA 0.532 4.653 4.120 0.003 0.000 0.303 212 V C -0.844 174.894 176.094 -0.593 0.000 1.042 212 V CA -0.751 61.277 62.300 -0.452 0.000 0.872 212 V CB 1.665 33.357 31.823 -0.219 0.000 0.998 212 V HN 0.752 nan 8.190 nan 0.000 0.423 213 S N 5.102 120.564 115.700 -0.398 0.000 2.594 213 S HA 0.760 5.232 4.470 0.003 0.000 0.296 213 S C -0.927 173.706 174.600 0.055 0.000 1.124 213 S CA -0.479 57.666 58.200 -0.091 0.000 1.011 213 S CB 0.912 64.207 63.200 0.158 0.000 1.016 213 S HN 0.556 nan 8.310 nan 0.000 0.485 214 I N 7.121 127.718 120.570 0.044 0.000 2.336 214 I HA 0.538 4.709 4.170 0.003 0.000 0.292 214 I C 0.144 176.325 176.117 0.107 0.000 0.991 214 I CA -0.510 60.745 61.300 -0.074 0.000 1.227 214 I CB 0.960 38.901 38.000 -0.097 0.000 1.366 214 I HN 0.748 nan 8.210 nan 0.000 0.466 215 H N 3.143 122.282 119.070 0.114 0.000 2.932 215 H HA 0.421 4.979 4.556 0.002 0.000 0.307 215 H C -0.572 174.836 175.328 0.133 0.000 1.391 215 H CA -1.127 55.023 56.048 0.169 0.000 1.130 215 H CB 0.998 30.901 29.762 0.235 0.000 1.836 215 H HN 0.602 nan 8.280 nan 0.000 0.522 216 G N 0.205 109.222 108.800 0.360 0.000 2.442 216 G HA2 0.103 4.064 3.960 0.003 0.000 0.249 216 G HA3 0.103 4.064 3.960 0.003 0.000 0.249 216 G C -0.182 174.896 174.900 0.297 0.000 1.263 216 G CA 0.007 45.220 45.100 0.189 0.000 0.846 216 G HN 0.674 nan 8.290 nan 0.000 0.555 217 D N 2.092 122.545 120.400 0.089 0.000 2.793 217 D HA -0.034 4.607 4.640 0.003 0.000 0.230 217 D C -1.329 175.078 176.300 0.178 0.000 1.139 217 D CA -0.938 53.062 54.000 0.000 0.000 0.838 217 D CB 1.115 41.747 40.800 -0.279 0.000 1.149 217 D HN 0.047 nan 8.370 nan 0.000 0.526 218 P HA 0.023 nan 4.420 nan 0.000 0.245 218 P C -0.248 177.151 177.300 0.166 0.000 1.212 218 P CA 0.173 63.263 63.100 -0.017 0.000 0.774 218 P CB 0.113 31.486 31.700 -0.545 0.000 0.999 219 T N 2.886 117.596 114.554 0.261 0.000 2.759 219 T HA 0.011 4.363 4.350 0.003 0.000 0.273 219 T C 0.590 175.480 174.700 0.317 0.000 0.938 219 T CA 0.152 62.441 62.100 0.315 0.000 1.197 219 T CB -1.043 67.955 68.868 0.216 0.000 0.887 219 T HN 0.202 nan 8.240 nan 0.000 0.540 220 N N 1.353 120.208 118.700 0.258 0.000 2.754 220 N HA -0.179 4.562 4.740 0.003 0.000 0.248 220 N C -0.809 174.889 175.510 0.314 0.000 1.093 220 N CA 0.738 53.924 53.050 0.226 0.000 0.699 220 N CB -1.342 37.260 38.487 0.192 0.000 1.016 220 N HN 0.650 nan 8.380 nan 0.000 0.552 221 F N 0.564 120.583 119.950 0.114 0.000 2.605 221 F HA 0.326 4.855 4.527 0.002 0.000 0.320 221 F C -0.450 175.416 175.800 0.111 0.000 1.159 221 F CA -1.290 56.778 58.000 0.114 0.000 0.999 221 F CB 0.686 39.777 39.000 0.151 0.000 1.258 221 F HN 0.061 nan 8.300 nan 0.000 0.464 222 Y N 8.479 128.494 120.300 -0.474 0.000 2.895 222 Y HA 0.142 4.694 4.550 0.003 0.000 0.334 222 Y C -1.509 174.200 175.900 -0.318 0.000 1.261 222 Y CA -0.401 57.440 58.100 -0.433 0.000 1.560 222 Y CB 0.852 38.951 38.460 -0.602 0.000 1.253 222 Y HN 0.420 nan 8.280 nan 0.000 0.582 223 P HA 0.117 nan 4.420 nan 0.000 0.257 223 P C 0.535 177.442 177.300 -0.655 0.000 1.281 223 P CA 1.309 63.575 63.100 -1.389 0.000 0.826 223 P CB 0.240 31.340 31.700 -1.000 0.000 1.237 224 A N -0.125 122.508 122.820 -0.312 0.000 3.870 224 A HA -0.286 4.036 4.320 0.003 0.000 0.246 224 A C 1.478 179.079 177.584 0.027 0.000 0.669 224 A CA 2.241 54.226 52.037 -0.087 0.000 1.221 224 A CB -2.609 16.339 19.000 -0.087 0.000 1.199 224 A HN 0.321 nan 8.150 nan 0.000 0.685 225 V N -4.963 114.923 119.914 -0.046 0.000 3.605 225 V HA 0.805 4.927 4.120 0.003 0.000 0.284 225 V C 0.638 176.800 176.094 0.113 0.000 1.386 225 V CA 1.069 63.399 62.300 0.051 0.000 1.053 225 V CB -0.172 31.625 31.823 -0.042 0.000 0.857 225 V HN 2.384 nan 8.190 nan 0.000 0.436 226 A N -0.980 121.852 122.820 0.020 0.000 2.593 226 A HA 0.794 5.116 4.320 0.003 0.000 0.290 226 A C 0.666 178.019 177.584 -0.385 0.000 1.126 226 A CA -0.009 52.016 52.037 -0.021 0.000 0.695 226 A CB 0.904 19.910 19.000 0.010 0.000 1.290 226 A HN 1.565 nan 8.150 nan 0.000 0.414 227 G N -1.581 106.796 108.800 -0.704 0.000 2.184 227 G HA2 -0.076 3.886 3.960 0.003 0.000 0.206 227 G HA3 -0.076 3.886 3.960 0.003 0.000 0.206 227 G C -0.086 174.501 174.900 -0.521 0.000 0.995 227 G CA 0.066 44.414 45.100 -1.254 0.000 0.651 227 G HN 0.850 nan 8.290 nan 0.000 0.511 228 F N 1.878 121.755 119.950 -0.121 0.000 2.406 228 F HA 0.412 4.941 4.527 0.002 0.000 0.327 228 F C 1.720 177.520 175.800 -0.001 0.000 1.153 228 F CA 0.009 57.995 58.000 -0.023 0.000 1.218 228 F CB 0.678 39.662 39.000 -0.026 0.000 1.215 228 F HN 0.110 nan 8.300 nan 0.000 0.570 229 D N -0.593 119.919 120.400 0.186 0.000 2.371 229 D HA -0.149 4.492 4.640 0.003 0.000 0.221 229 D C 0.867 177.226 176.300 0.098 0.000 0.986 229 D CA 0.736 54.795 54.000 0.098 0.000 0.899 229 D CB -0.748 40.079 40.800 0.046 0.000 0.902 229 D HN 0.552 nan 8.370 nan 0.000 0.530 230 D N 0.155 120.628 120.400 0.122 0.000 2.340 230 D HA -0.064 4.578 4.640 0.003 0.000 0.220 230 D C -0.213 176.164 176.300 0.128 0.000 1.039 230 D CA -0.150 53.906 54.000 0.094 0.000 0.866 230 D CB -0.752 40.085 40.800 0.062 0.000 0.913 230 D HN 0.236 nan 8.370 nan 0.000 0.523 231 E N 0.702 121.007 120.200 0.174 0.000 1.893 231 E HA 0.281 4.632 4.350 0.003 0.000 0.269 231 E C 0.408 177.179 176.600 0.285 0.000 1.129 231 E CA -0.198 56.364 56.400 0.269 0.000 0.904 231 E CB 0.707 30.558 29.700 0.251 0.000 1.077 231 E HN 0.155 nan 8.360 nan 0.000 0.407 232 R N 1.959 122.573 120.500 0.190 0.000 2.472 232 R HA 0.247 4.588 4.340 0.003 0.000 0.279 232 R C 0.523 176.756 176.300 -0.112 0.000 0.953 232 R CA -0.014 56.121 56.100 0.058 0.000 1.088 232 R CB 1.045 31.358 30.300 0.021 0.000 1.197 232 R HN 0.601 nan 8.270 nan 0.000 0.536 233 G N 0.485 109.016 108.800 -0.449 0.000 2.498 233 G HA2 0.176 4.137 3.960 0.003 0.000 0.651 233 G HA3 0.176 4.137 3.960 0.003 0.000 0.651 233 G C -1.442 173.004 174.900 -0.757 0.000 1.284 233 G CA -0.587 43.825 45.100 -1.148 0.000 0.950 233 G HN 0.325 nan 8.290 nan 0.000 0.511 234 A N -1.295 121.200 122.820 -0.542 0.000 2.587 234 A HA 1.172 5.494 4.320 0.003 0.000 0.293 234 A C 1.305 178.849 177.584 -0.067 0.000 1.087 234 A CA 1.365 53.308 52.037 -0.157 0.000 0.692 234 A CB 0.977 19.987 19.000 0.017 0.000 1.291 234 A HN 3.026 nan 8.150 nan 0.000 0.407 235 G N 1.224 110.017 108.800 -0.011 0.000 2.634 235 G HA2 -0.344 3.617 3.960 0.003 0.000 0.309 235 G HA3 -0.344 3.617 3.960 0.003 0.000 0.309 235 G C 0.819 175.722 174.900 0.006 0.000 1.265 235 G CA 1.270 46.373 45.100 0.005 0.000 0.998 235 G HN 1.799 nan 8.290 nan 0.000 0.551 236 E N 1.050 121.250 120.200 0.000 0.000 2.418 236 E HA 0.180 4.531 4.350 0.003 0.000 0.197 236 E C 2.145 178.733 176.600 -0.020 0.000 1.026 236 E CA 1.063 57.460 56.400 -0.005 0.000 0.862 236 E CB -0.424 29.257 29.700 -0.032 0.000 0.799 236 E HN 0.890 nan 8.360 nan 0.000 0.518 237 G N 1.456 110.243 108.800 -0.022 0.000 2.848 237 G HA2 -0.017 3.944 3.960 0.003 0.000 0.208 237 G HA3 -0.017 3.944 3.960 0.003 0.000 0.208 237 G C 0.445 175.407 174.900 0.104 0.000 1.152 237 G CA -0.416 44.690 45.100 0.009 0.000 0.789 237 G HN 0.181 nan 8.290 nan 0.000 0.531 238 L N 1.223 122.491 121.223 0.074 0.000 2.534 238 L HA 0.470 4.812 4.340 0.003 0.000 0.271 238 L C 1.355 178.285 176.870 0.100 0.000 1.178 238 L CA 1.267 56.130 54.840 0.037 0.000 0.907 238 L CB 0.387 42.458 42.059 0.020 0.000 1.164 238 L HN 0.350 nan 8.230 nan 0.000 0.482 239 G N 3.618 112.400 108.800 -0.031 0.000 2.176 239 G HA2 -0.325 3.636 3.960 0.003 0.000 0.232 239 G HA3 -0.325 3.636 3.960 0.003 0.000 0.232 239 G C 0.334 174.985 174.900 -0.415 0.000 0.986 239 G CA 0.419 45.389 45.100 -0.216 0.000 0.643 239 G HN 0.625 nan 8.290 nan 0.000 0.522 240 Y N 0.415 120.674 120.300 -0.068 0.000 2.696 240 Y HA 0.487 5.039 4.550 0.003 0.000 0.260 240 Y C 0.766 176.626 175.900 -0.067 0.000 1.165 240 Y CA -0.304 57.736 58.100 -0.099 0.000 1.189 240 Y CB 0.763 39.170 38.460 -0.089 0.000 1.180 240 Y HN 0.245 nan 8.280 nan 0.000 0.538 241 N N 0.301 119.040 118.700 0.065 0.000 2.410 241 N HA 0.558 5.299 4.740 0.003 0.000 0.287 241 N C -1.983 173.582 175.510 0.092 0.000 1.044 241 N CA -0.339 52.807 53.050 0.159 0.000 0.881 241 N CB 1.485 40.137 38.487 0.274 0.000 1.405 241 N HN -0.168 nan 8.380 nan 0.000 0.490 242 V N 3.244 123.183 119.914 0.041 0.000 2.409 242 V HA 0.461 4.582 4.120 0.003 0.000 0.290 242 V C -0.697 175.399 176.094 0.004 0.000 1.017 242 V CA -0.990 61.306 62.300 -0.007 0.000 0.841 242 V CB 1.199 32.978 31.823 -0.072 0.000 1.003 242 V HN 0.656 nan 8.190 nan 0.000 0.426 243 N N 4.853 123.594 118.700 0.067 0.000 2.455 243 N HA 0.550 5.292 4.740 0.003 0.000 0.280 243 N C -0.580 174.906 175.510 -0.041 0.000 1.055 243 N CA -0.258 52.858 53.050 0.111 0.000 0.961 243 N CB 2.232 40.810 38.487 0.152 0.000 1.121 243 N HN 0.574 nan 8.380 nan 0.000 0.476 244 L N 3.765 124.874 121.223 -0.191 0.000 2.679 244 L HA 0.332 4.673 4.340 0.003 0.000 0.238 244 L C -2.147 174.449 176.870 -0.457 0.000 1.330 244 L CA -1.484 53.200 54.840 -0.261 0.000 0.935 244 L CB 1.138 43.072 42.059 -0.208 0.000 1.243 244 L HN 0.214 nan 8.230 nan 0.000 0.484 245 P HA 0.214 nan 4.420 nan 0.000 0.274 245 P C -0.778 176.401 177.300 -0.203 0.000 1.237 245 P CA -0.243 62.609 63.100 -0.413 0.000 0.793 245 P CB 1.394 32.977 31.700 -0.196 0.000 0.977 246 M N 1.340 120.858 119.600 -0.136 0.000 2.464 246 M HA 0.407 4.889 4.480 0.003 0.000 0.308 246 M C -2.496 173.753 176.300 -0.086 0.000 1.127 246 M CA -2.545 52.704 55.300 -0.084 0.000 0.913 246 M CB 2.288 34.862 32.600 -0.042 0.000 1.689 246 M HN 0.103 nan 8.290 nan 0.000 0.445 247 P HA -0.031 nan 4.420 nan 0.000 0.266 247 P C -1.067 176.186 177.300 -0.079 0.000 1.193 247 P CA 0.369 63.391 63.100 -0.130 0.000 0.770 247 P CB 0.195 31.845 31.700 -0.084 0.000 0.836 248 H N 1.209 120.201 119.070 -0.129 0.000 3.001 248 H HA 0.233 4.790 4.556 0.003 0.000 0.334 248 H C 1.450 176.706 175.328 -0.120 0.000 1.034 248 H CA 0.542 56.483 56.048 -0.178 0.000 1.420 248 H CB -0.065 29.587 29.762 -0.183 0.000 1.405 248 H HN 0.815 nan 8.280 nan 0.000 0.593 249 G N 2.684 111.485 108.800 0.003 0.000 2.171 249 G HA2 -0.278 3.684 3.960 0.003 0.000 0.238 249 G HA3 -0.278 3.684 3.960 0.003 0.000 0.238 249 G C 0.005 174.892 174.900 -0.023 0.000 1.039 249 G CA 0.045 45.132 45.100 -0.021 0.000 0.759 249 G HN 0.555 nan 8.290 nan 0.000 0.501 250 S N -0.144 115.540 115.700 -0.026 0.000 2.617 250 S HA 0.730 5.201 4.470 0.003 0.000 0.269 250 S C 0.968 175.559 174.600 -0.015 0.000 1.292 250 S CA 0.147 58.337 58.200 -0.017 0.000 1.010 250 S CB 1.340 64.534 63.200 -0.009 0.000 0.944 250 S HN 1.429 nan 8.310 nan 0.000 0.536 251 S N 0.553 116.255 115.700 0.003 0.000 2.632 251 S HA 0.260 4.732 4.470 0.003 0.000 0.267 251 S C 1.021 175.648 174.600 0.045 0.000 1.276 251 S CA -0.620 57.588 58.200 0.014 0.000 0.998 251 S CB 0.671 63.886 63.200 0.025 0.000 0.953 251 S HN 0.836 nan 8.310 nan 0.000 0.547 252 E N 1.123 121.357 120.200 0.057 0.000 2.097 252 E HA -0.207 4.145 4.350 0.003 0.000 0.196 252 E C 2.153 178.903 176.600 0.249 0.000 1.000 252 E CA 1.385 57.865 56.400 0.134 0.000 0.804 252 E CB -0.655 29.131 29.700 0.144 0.000 0.740 252 E HN 0.829 nan 8.360 nan 0.000 0.454 253 A N 1.071 123.997 122.820 0.177 0.000 1.908 253 A HA -0.185 4.136 4.320 0.003 0.000 0.218 253 A C 2.407 180.077 177.584 0.142 0.000 1.181 253 A CA 2.069 54.209 52.037 0.172 0.000 0.627 253 A CB -0.900 18.153 19.000 0.089 0.000 0.818 253 A HN 0.444 nan 8.150 nan 0.000 0.445 254 A N -1.428 121.448 122.820 0.093 0.000 1.930 254 A HA -0.006 4.315 4.320 0.003 0.000 0.217 254 A C 2.020 179.624 177.584 0.034 0.000 1.175 254 A CA 1.538 53.603 52.037 0.046 0.000 0.627 254 A CB -0.666 18.349 19.000 0.024 0.000 0.815 254 A HN 0.720 nan 8.150 nan 0.000 0.443 255 F N -0.332 119.557 119.950 -0.102 0.000 2.102 255 F HA -0.120 4.409 4.527 0.003 0.000 0.298 255 F C 1.702 177.323 175.800 -0.299 0.000 1.105 255 F CA 1.558 59.415 58.000 -0.239 0.000 1.239 255 F CB -0.365 38.425 39.000 -0.349 0.000 0.991 255 F HN 0.194 nan 8.300 nan 0.000 0.474 256 F N 0.888 120.786 119.950 -0.087 0.000 2.502 256 F HA -0.033 4.496 4.527 0.003 0.000 0.298 256 F C 2.269 177.972 175.800 -0.162 0.000 1.111 256 F CA 1.079 58.976 58.000 -0.172 0.000 1.445 256 F CB -0.743 38.244 39.000 -0.023 0.000 1.081 256 F HN 0.064 nan 8.300 nan 0.000 0.558 257 E N -0.221 119.979 120.200 0.001 0.000 2.072 257 E HA -0.170 4.182 4.350 0.003 0.000 0.191 257 E C 2.326 178.853 176.600 -0.121 0.000 0.985 257 E CA 0.719 57.094 56.400 -0.041 0.000 0.801 257 E CB 0.066 29.750 29.700 -0.027 0.000 0.750 257 E HN 0.094 nan 8.360 nan 0.000 0.452 258 R N 0.266 120.639 120.500 -0.212 0.000 2.092 258 R HA -0.069 4.272 4.340 0.003 0.000 0.231 258 R C 2.344 178.464 176.300 -0.299 0.000 1.119 258 R CA 0.612 56.559 56.100 -0.256 0.000 0.970 258 R CB -0.982 29.140 30.300 -0.297 0.000 0.864 258 R HN 0.137 nan 8.270 nan 0.000 0.440 259 V N 1.762 121.417 119.914 -0.432 0.000 2.332 259 V HA -0.234 3.887 4.120 0.003 0.000 0.248 259 V C 1.694 177.704 176.094 -0.141 0.000 1.055 259 V CA 2.009 64.114 62.300 -0.326 0.000 1.038 259 V CB -0.459 31.149 31.823 -0.357 0.000 0.651 259 V HN 0.182 nan 8.190 nan 0.000 0.450 260 D N -0.125 120.220 120.400 -0.091 0.000 2.178 260 D HA -0.145 4.497 4.640 0.003 0.000 0.201 260 D C 1.936 178.196 176.300 -0.067 0.000 0.980 260 D CA 1.166 55.133 54.000 -0.054 0.000 0.842 260 D CB -0.285 40.496 40.800 -0.032 0.000 0.948 260 D HN 0.446 nan 8.370 nan 0.000 0.472 261 D N 0.322 120.669 120.400 -0.089 0.000 2.117 261 D HA -0.097 4.544 4.640 0.003 0.000 0.197 261 D C 2.018 178.267 176.300 -0.086 0.000 0.987 261 D CA 1.194 55.143 54.000 -0.084 0.000 0.829 261 D CB -0.231 40.511 40.800 -0.097 0.000 0.961 261 D HN 0.139 nan 8.370 nan 0.000 0.460 262 A N 0.983 123.739 122.820 -0.106 0.000 1.902 262 A HA -0.121 4.201 4.320 0.003 0.000 0.217 262 A C 2.424 179.971 177.584 -0.063 0.000 1.181 262 A CA 0.916 52.895 52.037 -0.097 0.000 0.623 262 A CB -0.784 18.145 19.000 -0.118 0.000 0.818 262 A HN 0.198 nan 8.150 nan 0.000 0.443 263 L N -1.134 120.056 121.223 -0.054 0.000 2.141 263 L HA -0.154 4.187 4.340 0.003 0.000 0.209 263 L C 2.761 179.617 176.870 -0.024 0.000 1.094 263 L CA 1.558 56.379 54.840 -0.031 0.000 0.763 263 L CB -0.540 41.501 42.059 -0.031 0.000 0.908 263 L HN 0.488 nan 8.230 nan 0.000 0.437 264 R N 0.419 120.900 120.500 -0.032 0.000 2.073 264 R HA -0.168 4.173 4.340 0.003 0.000 0.234 264 R C 2.168 178.457 176.300 -0.018 0.000 1.134 264 R CA 1.430 57.514 56.100 -0.026 0.000 0.952 264 R CB 0.005 30.284 30.300 -0.034 0.000 0.850 264 R HN 0.323 nan 8.270 nan 0.000 0.433 265 E N 0.786 120.967 120.200 -0.031 0.000 2.077 265 E HA -0.192 4.160 4.350 0.003 0.000 0.193 265 E C 2.171 178.784 176.600 0.022 0.000 0.989 265 E CA 1.025 57.407 56.400 -0.030 0.000 0.800 265 E CB -0.198 29.460 29.700 -0.070 0.000 0.746 265 E HN 0.439 nan 8.360 nan 0.000 0.452 266 L N 0.435 121.673 121.223 0.025 0.000 2.046 266 L HA -0.142 4.200 4.340 0.003 0.000 0.208 266 L C 2.732 179.663 176.870 0.101 0.000 1.077 266 L CA 1.062 55.952 54.840 0.084 0.000 0.747 266 L CB -0.358 41.732 42.059 0.052 0.000 0.896 266 L HN 0.049 nan 8.230 nan 0.000 0.432 267 R N -0.283 120.246 120.500 0.048 0.000 2.091 267 R HA -0.195 4.146 4.340 0.003 0.000 0.238 267 R C 2.432 178.758 176.300 0.043 0.000 1.136 267 R CA 1.505 57.624 56.100 0.031 0.000 0.959 267 R CB -0.294 30.010 30.300 0.007 0.000 0.856 267 R HN 0.295 nan 8.270 nan 0.000 0.437 268 R N -0.161 120.372 120.500 0.055 0.000 2.073 268 R HA -0.114 4.228 4.340 0.003 0.000 0.229 268 R C 2.022 178.388 176.300 0.110 0.000 1.120 268 R CA 1.137 57.270 56.100 0.056 0.000 0.967 268 R CB -0.238 30.081 30.300 0.030 0.000 0.862 268 R HN 0.122 nan 8.270 nan 0.000 0.436 269 F N 1.372 121.317 119.950 -0.007 0.000 2.293 269 F HA 0.120 4.648 4.527 0.002 0.000 0.300 269 F C 0.716 176.535 175.800 0.032 0.000 1.086 269 F CA 0.867 58.886 58.000 0.032 0.000 1.375 269 F CB -0.189 38.837 39.000 0.044 0.000 1.045 269 F HN 0.181 nan 8.300 nan 0.000 0.516 270 A N 0.814 123.638 122.820 0.006 0.000 2.251 270 A HA -0.188 4.134 4.320 0.003 0.000 0.283 270 A C -2.215 175.261 177.584 -0.180 0.000 1.415 270 A CA 0.373 52.361 52.037 -0.082 0.000 0.742 270 A CB -2.548 16.393 19.000 -0.099 0.000 1.151 270 A HN 0.354 nan 8.150 nan 0.000 0.354 271 P HA 0.244 nan 4.420 nan 0.000 0.271 271 P C 0.147 177.408 177.300 -0.065 0.000 1.218 271 P CA -0.112 62.979 63.100 -0.015 0.000 0.780 271 P CB 0.715 32.537 31.700 0.203 0.000 0.901 272 D N 0.241 120.583 120.400 -0.097 0.000 2.271 272 D HA 0.159 4.801 4.640 0.003 0.000 0.206 272 D C 0.692 176.766 176.300 -0.377 0.000 0.967 272 D CA 0.899 54.799 54.000 -0.166 0.000 0.867 272 D CB 0.512 41.272 40.800 -0.067 0.000 0.960 272 D HN 0.482 nan 8.370 nan 0.000 0.509 273 A N 0.244 122.895 122.820 -0.281 0.000 2.587 273 A HA 0.582 4.903 4.320 0.003 0.000 0.293 273 A C -1.920 175.638 177.584 -0.044 0.000 1.087 273 A CA -0.601 51.290 52.037 -0.244 0.000 0.692 273 A CB 1.792 20.572 19.000 -0.366 0.000 1.291 273 A HN 0.050 nan 8.150 nan 0.000 0.407 274 L N 1.218 122.445 121.223 0.007 0.000 2.385 274 L HA 0.767 5.109 4.340 0.003 0.000 0.273 274 L C -1.265 175.649 176.870 0.073 0.000 0.990 274 L CA -0.445 54.430 54.840 0.058 0.000 0.821 274 L CB 2.053 44.164 42.059 0.086 0.000 1.279 274 L HN 0.486 nan 8.230 nan 0.000 0.412 275 V N 5.677 125.633 119.914 0.070 0.000 2.398 275 V HA 0.446 4.568 4.120 0.003 0.000 0.286 275 V C -0.486 175.660 176.094 0.086 0.000 1.026 275 V CA -0.560 61.788 62.300 0.078 0.000 0.868 275 V CB 1.432 33.297 31.823 0.070 0.000 0.982 275 V HN 0.660 nan 8.190 nan 0.000 0.443 276 L N 4.818 126.092 121.223 0.085 0.000 2.276 276 L HA 0.544 4.885 4.340 0.003 0.000 0.286 276 L C 0.325 177.208 176.870 0.022 0.000 1.024 276 L CA 0.559 55.437 54.840 0.065 0.000 0.826 276 L CB 1.619 43.725 42.059 0.078 0.000 1.211 276 L HN 0.599 nan 8.230 nan 0.000 0.422 277 S N 5.799 121.512 115.700 0.022 0.000 2.400 277 S HA 0.459 4.931 4.470 0.003 0.000 0.295 277 S C -0.491 174.038 174.600 -0.119 0.000 1.113 277 S CA -0.305 57.874 58.200 -0.035 0.000 1.064 277 S CB 0.124 63.331 63.200 0.012 0.000 0.990 277 S HN 0.528 nan 8.310 nan 0.000 0.502 278 L N 4.607 125.701 121.223 -0.215 0.000 2.307 278 L HA 0.846 5.188 4.340 0.003 0.000 0.284 278 L C 0.125 176.713 176.870 -0.471 0.000 1.023 278 L CA 0.069 54.674 54.840 -0.393 0.000 0.810 278 L CB 1.178 42.863 42.059 -0.623 0.000 1.231 278 L HN 0.575 nan 8.230 nan 0.000 0.423 279 G N 3.244 111.756 108.800 -0.479 0.000 2.617 279 G HA2 0.434 4.396 3.960 0.003 0.000 0.306 279 G HA3 0.434 4.396 3.960 0.003 0.000 0.306 279 G C -0.544 174.069 174.900 -0.479 0.000 1.360 279 G CA -0.355 44.510 45.100 -0.393 0.000 0.983 279 G HN 0.507 nan 8.290 nan 0.000 0.496 280 F N 0.740 120.646 119.950 -0.073 0.000 2.773 280 F HA 0.123 4.652 4.527 0.003 0.000 0.304 280 F C 1.751 177.651 175.800 0.166 0.000 1.129 280 F CA -0.346 57.617 58.000 -0.061 0.000 1.378 280 F CB 0.570 39.363 39.000 -0.345 0.000 1.095 280 F HN 0.468 nan 8.300 nan 0.000 0.565 281 D N -0.185 120.361 120.400 0.244 0.000 2.336 281 D HA -0.068 4.574 4.640 0.003 0.000 0.229 281 D C 1.697 178.136 176.300 0.232 0.000 1.061 281 D CA 0.584 54.760 54.000 0.294 0.000 0.875 281 D CB -0.979 40.048 40.800 0.378 0.000 0.904 281 D HN 0.313 nan 8.370 nan 0.000 0.525 282 V N -3.046 116.983 119.914 0.190 0.000 3.306 282 V HA 0.099 4.221 4.120 0.003 0.000 0.264 282 V C 0.798 176.925 176.094 0.055 0.000 1.149 282 V CA -0.423 61.882 62.300 0.008 0.000 1.143 282 V CB -1.586 30.062 31.823 -0.292 0.000 0.767 282 V HN 0.010 nan 8.190 nan 0.000 0.476 283 Y N 2.585 122.986 120.300 0.167 0.000 2.717 283 Y HA 0.324 4.876 4.550 0.002 0.000 0.330 283 Y C 1.955 177.866 175.900 0.017 0.000 1.217 283 Y CA 0.484 58.678 58.100 0.156 0.000 1.506 283 Y CB 0.753 39.384 38.460 0.285 0.000 1.268 283 Y HN 0.363 nan 8.280 nan 0.000 0.561 284 R N 3.151 123.357 120.500 -0.490 0.000 2.165 284 R HA -0.222 4.120 4.340 0.003 0.000 0.254 284 R C 1.217 177.227 176.300 -0.483 0.000 1.153 284 R CA 2.518 58.328 56.100 -0.484 0.000 0.971 284 R CB -1.227 28.784 30.300 -0.481 0.000 0.878 284 R HN 0.785 nan 8.270 nan 0.000 0.449 285 D N -0.036 119.897 120.400 -0.777 0.000 2.349 285 D HA 0.063 4.705 4.640 0.003 0.000 0.214 285 D C -0.440 175.683 176.300 -0.295 0.000 1.063 285 D CA -0.223 53.477 54.000 -0.501 0.000 0.847 285 D CB -0.162 40.268 40.800 -0.617 0.000 0.933 285 D HN 0.542 nan 8.370 nan 0.000 0.513 286 D N 1.421 121.780 120.400 -0.068 0.000 2.425 286 D HA -0.001 4.641 4.640 0.003 0.000 0.247 286 D C -1.375 175.012 176.300 0.145 0.000 1.147 286 D CA -1.398 52.707 54.000 0.175 0.000 0.879 286 D CB 2.158 43.135 40.800 0.296 0.000 1.179 286 D HN -0.028 nan 8.370 nan 0.000 0.456 287 P HA -0.078 nan 4.420 nan 0.000 0.225 287 P C 0.713 178.110 177.300 0.161 0.000 1.156 287 P CA 0.850 64.037 63.100 0.146 0.000 0.787 287 P CB 0.359 32.145 31.700 0.145 0.000 0.802 288 Q N -0.459 119.486 119.800 0.241 0.000 2.403 288 Q HA 0.099 4.440 4.340 0.003 0.000 0.203 288 Q C 0.704 176.865 176.000 0.269 0.000 0.932 288 Q CA -0.012 55.974 55.803 0.305 0.000 0.945 288 Q CB 0.071 29.070 28.738 0.435 0.000 1.045 288 Q HN 0.107 nan 8.270 nan 0.000 0.511 289 S N 0.390 116.185 115.700 0.157 0.000 2.565 289 S HA 0.079 4.551 4.470 0.003 0.000 0.276 289 S C 0.561 175.139 174.600 -0.036 0.000 1.326 289 S CA -0.169 58.072 58.200 0.069 0.000 1.045 289 S CB 0.704 63.918 63.200 0.024 0.000 0.918 289 S HN 0.152 nan 8.310 nan 0.000 0.505 290 Q N 2.491 122.228 119.800 -0.104 0.000 2.139 290 Q HA 0.350 4.691 4.340 0.003 0.000 0.219 290 Q C -0.754 175.175 176.000 -0.119 0.000 0.805 290 Q CA 0.012 55.696 55.803 -0.199 0.000 1.024 290 Q CB 1.038 29.498 28.738 -0.463 0.000 1.163 290 Q HN 0.465 nan 8.270 nan 0.000 0.485 291 V N -0.469 119.383 119.914 -0.102 0.000 3.147 291 V HA 0.727 4.849 4.120 0.003 0.000 0.306 291 V C -1.379 174.635 176.094 -0.133 0.000 1.209 291 V CA -0.539 61.700 62.300 -0.102 0.000 1.023 291 V CB 2.246 34.007 31.823 -0.104 0.000 1.059 291 V HN 0.041 nan 8.190 nan 0.000 0.435 292 A N 4.254 127.002 122.820 -0.120 0.000 3.264 292 A HA 0.602 4.923 4.320 0.003 0.000 0.299 292 A C -0.165 177.339 177.584 -0.135 0.000 1.272 292 A CA -0.217 51.746 52.037 -0.124 0.000 1.030 292 A CB -0.346 18.606 19.000 -0.080 0.000 1.102 292 A HN 0.850 nan 8.150 nan 0.000 0.615 293 V N 1.947 121.731 119.914 -0.217 0.000 2.637 293 V HA 0.268 4.389 4.120 0.003 0.000 0.296 293 V C 1.146 177.195 176.094 -0.077 0.000 1.046 293 V CA 0.594 62.733 62.300 -0.267 0.000 1.066 293 V CB 0.915 32.336 31.823 -0.669 0.000 0.968 293 V HN 0.779 nan 8.190 nan 0.000 0.483 294 T N 0.788 115.350 114.554 0.013 0.000 2.936 294 T HA 0.233 4.585 4.350 0.003 0.000 0.282 294 T C 1.203 176.085 174.700 0.304 0.000 1.003 294 T CA -0.073 62.144 62.100 0.195 0.000 1.005 294 T CB 1.359 70.308 68.868 0.134 0.000 1.097 294 T HN 0.555 nan 8.240 nan 0.000 0.532 295 T N 0.923 115.723 114.554 0.410 0.000 2.720 295 T HA -0.123 4.229 4.350 0.003 0.000 0.268 295 T C 1.444 176.323 174.700 0.298 0.000 1.037 295 T CA 1.681 63.998 62.100 0.362 0.000 1.144 295 T CB -0.580 68.411 68.868 0.206 0.000 0.864 295 T HN 0.656 nan 8.240 nan 0.000 0.444 296 D N 0.732 121.252 120.400 0.200 0.000 2.144 296 D HA -0.030 4.612 4.640 0.003 0.000 0.199 296 D C 2.373 178.776 176.300 0.171 0.000 0.984 296 D CA 1.152 55.242 54.000 0.150 0.000 0.834 296 D CB -0.797 40.057 40.800 0.091 0.000 0.955 296 D HN 0.476 nan 8.370 nan 0.000 0.465 297 G N 0.096 109.000 108.800 0.173 0.000 2.469 297 G HA2 -0.286 3.676 3.960 0.003 0.000 0.219 297 G HA3 -0.286 3.676 3.960 0.003 0.000 0.219 297 G C 1.425 176.504 174.900 0.299 0.000 1.150 297 G CA 0.390 45.635 45.100 0.241 0.000 0.763 297 G HN 0.204 nan 8.290 nan 0.000 0.561 298 F N 1.588 121.728 119.950 0.317 0.000 2.171 298 F HA 0.051 4.580 4.527 0.002 0.000 0.300 298 F C 2.856 178.838 175.800 0.303 0.000 1.090 298 F CA 0.909 59.125 58.000 0.360 0.000 1.293 298 F CB -0.634 38.571 39.000 0.342 0.000 1.013 298 F HN 0.185 nan 8.300 nan 0.000 0.486 299 G N -0.589 108.419 108.800 0.346 0.000 2.422 299 G HA2 -0.267 3.694 3.960 0.003 0.000 0.218 299 G HA3 -0.267 3.694 3.960 0.003 0.000 0.218 299 G C 1.780 176.764 174.900 0.140 0.000 1.146 299 G CA 0.716 45.919 45.100 0.172 0.000 0.769 299 G HN 0.277 nan 8.290 nan 0.000 0.547 300 R N -0.484 120.115 120.500 0.164 0.000 2.090 300 R HA 0.071 4.413 4.340 0.003 0.000 0.228 300 R C 2.392 178.834 176.300 0.236 0.000 1.110 300 R CA 0.989 57.145 56.100 0.093 0.000 0.973 300 R CB -0.325 29.867 30.300 -0.180 0.000 0.869 300 R HN 0.335 nan 8.270 nan 0.000 0.440 301 L N 0.397 121.908 121.223 0.480 0.000 2.027 301 L HA 0.045 4.387 4.340 0.003 0.000 0.206 301 L C 2.160 179.195 176.870 0.274 0.000 1.074 301 L CA 2.375 57.528 54.840 0.523 0.000 0.745 301 L CB -1.081 41.342 42.059 0.606 0.000 0.898 301 L HN 0.261 nan 8.230 nan 0.000 0.433 302 G N -1.654 107.166 108.800 0.033 0.000 2.469 302 G HA2 -0.366 3.595 3.960 0.003 0.000 0.219 302 G HA3 -0.366 3.595 3.960 0.003 0.000 0.219 302 G C 1.691 176.525 174.900 -0.109 0.000 1.150 302 G CA 1.081 45.850 45.100 -0.552 0.000 0.763 302 G HN 0.680 nan 8.290 nan 0.000 0.561 303 H N 0.096 119.097 119.070 -0.115 0.000 2.353 303 H HA 0.062 4.619 4.556 0.003 0.000 0.300 303 H C 2.625 177.906 175.328 -0.079 0.000 1.090 303 H CA 0.907 56.892 56.048 -0.104 0.000 1.327 303 H CB 0.007 29.726 29.762 -0.073 0.000 1.383 303 H HN 0.306 nan 8.280 nan 0.000 0.508 304 L N 0.466 121.631 121.223 -0.096 0.000 2.093 304 L HA -0.193 4.148 4.340 0.003 0.000 0.208 304 L C 2.363 179.185 176.870 -0.079 0.000 1.085 304 L CA 0.493 55.250 54.840 -0.138 0.000 0.755 304 L CB -0.119 41.947 42.059 0.012 0.000 0.904 304 L HN 0.362 nan 8.230 nan 0.000 0.435 305 I N -0.386 120.198 120.570 0.022 0.000 2.333 305 I HA -0.066 4.105 4.170 0.003 0.000 0.246 305 I C 2.648 178.736 176.117 -0.048 0.000 1.106 305 I CA 1.389 62.740 61.300 0.085 0.000 1.411 305 I CB -1.947 36.231 38.000 0.296 0.000 1.082 305 I HN 0.175 nan 8.210 nan 0.000 0.420 306 G N 0.900 109.519 108.800 -0.301 0.000 2.422 306 G HA2 -0.184 3.777 3.960 0.003 0.000 0.218 306 G HA3 -0.184 3.777 3.960 0.003 0.000 0.218 306 G C 1.768 176.442 174.900 -0.378 0.000 1.146 306 G CA 0.845 45.476 45.100 -0.781 0.000 0.769 306 G HN 0.465 nan 8.290 nan 0.000 0.547 307 A N 0.504 123.170 122.820 -0.257 0.000 2.125 307 A HA 0.161 4.483 4.320 0.003 0.000 0.219 307 A C 2.280 179.782 177.584 -0.136 0.000 1.156 307 A CA 0.805 52.727 52.037 -0.192 0.000 0.671 307 A CB -0.283 18.549 19.000 -0.280 0.000 0.794 307 A HN 0.386 nan 8.150 nan 0.000 0.459 308 L N -1.756 119.398 121.223 -0.115 0.000 2.362 308 L HA -0.090 4.252 4.340 0.003 0.000 0.219 308 L C 2.045 178.885 176.870 -0.050 0.000 1.134 308 L CA 0.626 55.430 54.840 -0.060 0.000 0.807 308 L CB -1.010 41.037 42.059 -0.020 0.000 0.927 308 L HN 0.590 nan 8.230 nan 0.000 0.447 309 R N 0.597 121.054 120.500 -0.073 0.000 3.322 309 R HA -0.189 4.153 4.340 0.003 0.000 0.253 309 R C -0.208 176.086 176.300 -0.011 0.000 0.987 309 R CA 1.279 57.351 56.100 -0.047 0.000 0.666 309 R CB -3.309 26.967 30.300 -0.040 0.000 1.072 309 R HN 0.392 nan 8.270 nan 0.000 0.447 310 L N -0.278 120.951 121.223 0.009 0.000 2.344 310 L HA 0.578 4.920 4.340 0.003 0.000 0.272 310 L C -1.827 175.073 176.870 0.050 0.000 1.035 310 L CA -2.630 52.219 54.840 0.015 0.000 0.807 310 L CB 2.011 44.081 42.059 0.019 0.000 1.237 310 L HN 0.097 nan 8.230 nan 0.000 0.442 311 P HA 0.045 nan 4.420 nan 0.000 0.262 311 P C -1.052 176.297 177.300 0.082 0.000 1.199 311 P CA 0.225 63.358 63.100 0.055 0.000 0.763 311 P CB 0.341 32.047 31.700 0.011 0.000 0.790 312 T N 2.937 117.584 114.554 0.154 0.000 2.881 312 T HA 0.314 4.665 4.350 0.003 0.000 0.291 312 T C -0.307 174.489 174.700 0.159 0.000 0.990 312 T CA -0.477 61.731 62.100 0.181 0.000 0.976 312 T CB 1.000 70.057 68.868 0.316 0.000 0.970 312 T HN -0.071 nan 8.240 nan 0.000 0.438 313 V N 5.079 125.069 119.914 0.126 0.000 2.364 313 V HA 0.402 4.524 4.120 0.003 0.000 0.272 313 V C 0.085 176.253 176.094 0.124 0.000 1.036 313 V CA -0.670 61.705 62.300 0.124 0.000 0.880 313 V CB 0.575 32.456 31.823 0.096 0.000 0.991 313 V HN 0.781 nan 8.190 nan 0.000 0.460 314 I N 5.639 126.302 120.570 0.154 0.000 2.325 314 I HA 0.338 4.510 4.170 0.003 0.000 0.291 314 I C -0.257 176.004 176.117 0.240 0.000 1.019 314 I CA -0.251 61.140 61.300 0.153 0.000 1.302 314 I CB 1.479 39.554 38.000 0.124 0.000 1.401 314 I HN 0.277 nan 8.210 nan 0.000 0.485 315 V N 5.927 125.919 119.914 0.131 0.000 2.384 315 V HA 0.232 4.354 4.120 0.003 0.000 0.287 315 V C 0.059 176.193 176.094 0.067 0.000 1.020 315 V CA -0.786 61.573 62.300 0.099 0.000 0.850 315 V CB 1.519 33.375 31.823 0.054 0.000 0.987 315 V HN 0.645 nan 8.190 nan 0.000 0.436 316 Q N 4.290 124.150 119.800 0.101 0.000 2.289 316 Q HA 0.169 4.510 4.340 0.003 0.000 0.273 316 Q C 0.236 176.224 176.000 -0.020 0.000 1.029 316 Q CA 0.806 56.653 55.803 0.074 0.000 0.896 316 Q CB 0.651 29.458 28.738 0.115 0.000 1.182 316 Q HN 0.741 nan 8.270 nan 0.000 0.385 317 E N 2.098 122.231 120.200 -0.111 0.000 3.892 317 E HA 0.447 4.799 4.350 0.003 0.000 0.327 317 E C 0.260 176.806 176.600 -0.091 0.000 0.690 317 E CA -0.044 56.255 56.400 -0.168 0.000 1.780 317 E CB -0.725 28.705 29.700 -0.449 0.000 2.148 317 E HN 0.677 nan 8.360 nan 0.000 0.465 318 G N -1.058 107.688 108.800 -0.089 0.000 2.509 318 G HA2 0.456 4.417 3.960 0.003 0.000 0.269 318 G HA3 0.456 4.417 3.960 0.003 0.000 0.269 318 G C -0.140 174.573 174.900 -0.312 0.000 1.416 318 G CA 0.052 45.069 45.100 -0.137 0.000 1.052 318 G HN 0.584 nan 8.290 nan 0.000 0.542 319 G N -2.640 105.763 108.800 -0.662 0.000 3.353 319 G HA2 0.060 4.022 3.960 0.003 0.000 0.682 319 G HA3 0.060 4.022 3.960 0.003 0.000 0.682 319 G C -0.560 174.008 174.900 -0.552 0.000 1.192 319 G CA -0.209 44.699 45.100 -0.321 0.000 1.111 319 G HN 0.726 nan 8.290 nan 0.000 0.493 320 Y N 0.977 121.405 120.300 0.213 0.000 2.527 320 Y HA 0.310 4.862 4.550 0.002 0.000 0.247 320 Y C 1.326 177.312 175.900 0.144 0.000 1.138 320 Y CA -0.458 57.728 58.100 0.143 0.000 1.228 320 Y CB 0.581 39.116 38.460 0.124 0.000 1.252 320 Y HN 0.722 nan 8.280 nan 0.000 0.531 321 H N 2.491 121.664 119.070 0.171 0.000 2.969 321 H HA 0.130 4.688 4.556 0.003 0.000 0.269 321 H C 0.998 176.354 175.328 0.047 0.000 1.223 321 H CA -0.039 56.092 56.048 0.139 0.000 1.400 321 H CB 0.420 30.311 29.762 0.216 0.000 1.500 321 H HN 0.200 nan 8.280 nan 0.000 0.486 322 I N 2.971 123.435 120.570 -0.178 0.000 2.163 322 I HA -0.251 3.921 4.170 0.003 0.000 0.243 322 I C 1.849 177.855 176.117 -0.185 0.000 1.085 322 I CA 1.077 62.287 61.300 -0.150 0.000 1.347 322 I CB -0.493 37.437 38.000 -0.117 0.000 1.044 322 I HN 0.585 nan 8.210 nan 0.000 0.408 323 E N 0.656 120.689 120.200 -0.279 0.000 2.472 323 E HA -0.079 4.272 4.350 0.003 0.000 0.200 323 E C 1.889 178.450 176.600 -0.065 0.000 1.046 323 E CA 0.948 57.251 56.400 -0.161 0.000 0.871 323 E CB -0.089 29.528 29.700 -0.137 0.000 0.806 323 E HN 0.584 nan 8.360 nan 0.000 0.533 324 S N -0.956 114.746 115.700 0.003 0.000 2.559 324 S HA 0.190 4.662 4.470 0.003 0.000 0.226 324 S C 1.849 176.275 174.600 -0.290 0.000 1.000 324 S CA -0.366 57.795 58.200 -0.065 0.000 0.948 324 S CB -0.048 63.147 63.200 -0.009 0.000 0.870 324 S HN 0.075 nan 8.310 nan 0.000 0.497 325 L N 1.780 122.839 121.223 -0.273 0.000 2.017 325 L HA -0.094 4.247 4.340 0.003 0.000 0.208 325 L C 3.170 179.727 176.870 -0.522 0.000 1.073 325 L CA 2.025 56.592 54.840 -0.456 0.000 0.745 325 L CB -0.461 41.410 42.059 -0.313 0.000 0.894 325 L HN 0.451 nan 8.230 nan 0.000 0.432 326 E N 0.908 120.911 120.200 -0.329 0.000 2.051 326 E HA -0.248 4.103 4.350 0.003 0.000 0.192 326 E C 2.073 178.511 176.600 -0.270 0.000 0.991 326 E CA 1.666 57.902 56.400 -0.273 0.000 0.799 326 E CB 0.007 29.599 29.700 -0.180 0.000 0.748 326 E HN 0.400 nan 8.360 nan 0.000 0.449 327 A N 1.528 124.203 122.820 -0.241 0.000 1.877 327 A HA -0.201 4.120 4.320 0.003 0.000 0.216 327 A C 2.059 179.502 177.584 -0.235 0.000 1.186 327 A CA 1.745 53.670 52.037 -0.187 0.000 0.620 327 A CB -0.639 18.280 19.000 -0.135 0.000 0.822 327 A HN 0.299 nan 8.150 nan 0.000 0.443 328 N N 0.424 118.862 118.700 -0.436 0.000 2.142 328 N HA -0.083 4.658 4.740 0.003 0.000 0.186 328 N C 1.911 177.081 175.510 -0.566 0.000 1.023 328 N CA 1.569 54.272 53.050 -0.579 0.000 0.852 328 N CB -0.644 37.236 38.487 -1.012 0.000 0.998 328 N HN 0.464 nan 8.380 nan 0.000 0.424 329 A N 1.343 123.690 122.820 -0.789 0.000 1.877 329 A HA -0.106 4.215 4.320 0.003 0.000 0.216 329 A C 2.319 179.950 177.584 0.078 0.000 1.186 329 A CA 1.317 53.132 52.037 -0.369 0.000 0.620 329 A CB -0.461 18.321 19.000 -0.363 0.000 0.822 329 A HN 0.192 nan 8.150 nan 0.000 0.443 330 R N -0.793 119.684 120.500 -0.038 0.000 2.081 330 R HA -0.087 4.255 4.340 0.003 0.000 0.235 330 R C 2.689 179.038 176.300 0.082 0.000 1.131 330 R CA 1.421 57.532 56.100 0.019 0.000 0.960 330 R CB -0.357 29.906 30.300 -0.062 0.000 0.856 330 R HN 0.560 nan 8.270 nan 0.000 0.436 331 S N 0.009 115.752 115.700 0.071 0.000 2.353 331 S HA -0.202 4.269 4.470 0.003 0.000 0.222 331 S C 1.692 176.402 174.600 0.183 0.000 1.035 331 S CA 1.401 59.678 58.200 0.127 0.000 1.025 331 S CB -0.349 62.952 63.200 0.168 0.000 0.902 331 S HN 0.367 nan 8.310 nan 0.000 0.440 332 F N 1.174 121.196 119.950 0.119 0.000 2.065 332 F HA -0.116 4.412 4.527 0.002 0.000 0.298 332 F C 1.684 177.495 175.800 0.018 0.000 1.112 332 F CA 1.939 59.988 58.000 0.082 0.000 1.212 332 F CB -0.640 38.336 39.000 -0.040 0.000 0.975 332 F HN 0.280 nan 8.300 nan 0.000 0.476 333 F N 0.654 120.745 119.950 0.236 0.000 2.365 333 F HA 0.050 4.578 4.527 0.002 0.000 0.300 333 F C 2.568 178.439 175.800 0.119 0.000 1.090 333 F CA 1.115 59.221 58.000 0.176 0.000 1.408 333 F CB -1.283 37.817 39.000 0.168 0.000 1.060 333 F HN 0.084 nan 8.300 nan 0.000 0.534 334 G N -0.409 108.509 108.800 0.197 0.000 2.403 334 G HA2 -0.104 3.857 3.960 0.003 0.000 0.216 334 G HA3 -0.104 3.857 3.960 0.003 0.000 0.216 334 G C 2.050 176.986 174.900 0.060 0.000 1.154 334 G CA 0.745 45.916 45.100 0.117 0.000 0.784 334 G HN 0.473 nan 8.290 nan 0.000 0.538 335 G N 0.295 109.100 108.800 0.008 0.000 2.394 335 G HA2 -0.126 3.835 3.960 0.003 0.000 0.215 335 G HA3 -0.126 3.835 3.960 0.003 0.000 0.215 335 G C 1.587 176.479 174.900 -0.012 0.000 1.165 335 G CA 0.668 45.750 45.100 -0.030 0.000 0.784 335 G HN 0.316 nan 8.290 nan 0.000 0.535 336 F N 2.218 122.022 119.950 -0.243 0.000 2.161 336 F HA -0.018 4.510 4.527 0.002 0.000 0.300 336 F C 2.446 178.260 175.800 0.023 0.000 1.089 336 F CA 1.719 59.621 58.000 -0.164 0.000 1.282 336 F CB -0.059 38.803 39.000 -0.230 0.000 1.010 336 F HN 0.128 nan 8.300 nan 0.000 0.485 337 G N -0.706 108.222 108.800 0.214 0.000 3.042 337 G HA2 0.361 4.323 3.960 0.003 0.000 0.212 337 G HA3 0.361 4.323 3.960 0.003 0.000 0.212 337 G C 0.553 175.485 174.900 0.052 0.000 1.166 337 G CA 0.318 45.517 45.100 0.166 0.000 0.767 337 G HN 0.574 nan 8.290 nan 0.000 0.546 338 A N 0.000 122.818 122.820 -0.004 0.000 2.254 338 A HA 0.000 4.322 4.320 0.003 0.000 0.244 338 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 338 A CB 0.000 18.905 19.000 -0.159 0.000 0.831 338 A HN 0.000 nan 8.150 nan 0.000 0.486