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 1u60_1_C DATA FIRST_RESID 2 DATA SEQUENCE LDANKLQQAV DQAYTQFHSL NGGQNADYIP FLANVPGQLA AVAIVTCDGN DATA SEQUENCE VYSAGDSDYR FALESISKVC TLALALEDVG PQAVQDKIGA DPTGLPFNSV DATA SEQUENCE IALELHGGKP LSPLVNAGAI ATTSLINAEN VEQRWQRILH IQQQLAGEQV DATA SEQUENCE ALSDEVNQSE QTTNFHNRAI AWLLYSAGYL YCDAMEACDV YTRQCSTLLN DATA SEQUENCE TIELATLGAT LAAGGVNPLT HKRVLQADNV PYILAEMMME GLYGRSGDWA DATA SEQUENCE YRVGLPGKSG VGGGILAVVP GVMGIAAFSP PLDEDGNSVR GQKMVASVAK DATA SEQUENCE QLGYNVFKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.887 176.870 0.028 0.000 1.165 2 L CA 0.000 54.869 54.840 0.048 0.000 0.813 2 L CB 0.000 42.100 42.059 0.068 0.000 0.961 3 D N 0.821 121.218 120.400 -0.005 0.000 2.274 3 D HA 0.597 5.237 4.640 -0.000 0.000 0.239 3 D C 0.771 177.030 176.300 -0.069 0.000 1.104 3 D CA 0.247 54.236 54.000 -0.018 0.000 0.840 3 D CB 2.126 42.911 40.800 -0.025 0.000 1.100 3 D HN 0.620 nan 8.370 nan 0.000 0.477 4 A N 4.178 126.990 122.820 -0.013 0.000 1.902 4 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 4 A C 1.922 179.461 177.584 -0.075 0.000 1.181 4 A CA 1.205 53.235 52.037 -0.012 0.000 0.623 4 A CB -0.426 18.691 19.000 0.195 0.000 0.818 4 A HN 0.651 nan 8.150 nan 0.000 0.443 5 N N -0.181 118.507 118.700 -0.020 0.000 2.166 5 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 5 N C 1.636 177.107 175.510 -0.064 0.000 1.019 5 N CA 1.620 54.659 53.050 -0.020 0.000 0.856 5 N CB -0.354 38.132 38.487 -0.002 0.000 0.993 5 N HN 0.677 nan 8.380 nan 0.000 0.426 6 K N 0.217 120.565 120.400 -0.086 0.000 2.057 6 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 6 K C 1.661 178.176 176.600 -0.142 0.000 1.050 6 K CA 0.777 57.009 56.287 -0.092 0.000 0.935 6 K CB -0.031 32.422 32.500 -0.079 0.000 0.715 6 K HN -0.049 nan 8.250 nan 0.000 0.439 7 L N 1.146 122.206 121.223 -0.271 0.000 2.056 7 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 7 L C 2.486 179.167 176.870 -0.315 0.000 1.078 7 L CA 1.568 56.175 54.840 -0.389 0.000 0.749 7 L CB -0.691 40.880 42.059 -0.813 0.000 0.901 7 L HN 0.235 nan 8.230 nan 0.000 0.433 8 Q N -0.658 118.971 119.800 -0.284 0.000 2.119 8 Q HA -0.192 4.148 4.340 -0.000 0.000 0.201 8 Q C 2.230 178.231 176.000 0.003 0.000 0.972 8 Q CA 1.527 57.314 55.803 -0.027 0.000 0.847 8 Q CB -0.070 28.726 28.738 0.097 0.000 0.903 8 Q HN 0.508 nan 8.270 nan 0.000 0.433 9 Q N -0.960 118.828 119.800 -0.022 0.000 2.119 9 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 9 Q C 1.973 177.983 176.000 0.016 0.000 0.972 9 Q CA 1.317 57.121 55.803 0.002 0.000 0.847 9 Q CB -0.213 28.518 28.738 -0.011 0.000 0.903 9 Q HN 0.503 nan 8.270 nan 0.000 0.433 10 A N 0.115 122.936 122.820 0.002 0.000 1.877 10 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 10 A C 2.289 179.918 177.584 0.076 0.000 1.186 10 A CA 1.360 53.414 52.037 0.030 0.000 0.620 10 A CB -0.720 18.288 19.000 0.012 0.000 0.822 10 A HN 0.221 nan 8.150 nan 0.000 0.443 11 V N 0.633 120.593 119.914 0.077 0.000 2.343 11 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 11 V C 2.178 178.357 176.094 0.142 0.000 1.051 11 V CA 2.336 64.709 62.300 0.122 0.000 1.036 11 V CB -0.799 31.099 31.823 0.125 0.000 0.654 11 V HN 0.497 nan 8.190 nan 0.000 0.451 12 D N -0.573 119.891 120.400 0.106 0.000 2.117 12 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 12 D C 2.193 178.581 176.300 0.146 0.000 0.982 12 D CA 1.409 55.479 54.000 0.117 0.000 0.828 12 D CB -0.215 40.627 40.800 0.071 0.000 0.967 12 D HN 0.445 nan 8.370 nan 0.000 0.464 13 Q N 1.061 120.924 119.800 0.104 0.000 2.079 13 Q HA -0.005 4.335 4.340 -0.000 0.000 0.200 13 Q C 1.901 177.967 176.000 0.110 0.000 0.974 13 Q CA 1.923 57.773 55.803 0.079 0.000 0.840 13 Q CB -0.540 28.226 28.738 0.047 0.000 0.898 13 Q HN 0.139 nan 8.270 nan 0.000 0.430 14 A N -0.319 122.608 122.820 0.177 0.000 1.883 14 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 14 A C 2.099 179.866 177.584 0.305 0.000 1.186 14 A CA 1.688 53.894 52.037 0.280 0.000 0.624 14 A CB -1.243 17.918 19.000 0.269 0.000 0.822 14 A HN 0.640 nan 8.150 nan 0.000 0.444 15 Y N 0.941 121.334 120.300 0.155 0.000 2.145 15 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 15 Y C 2.697 178.699 175.900 0.171 0.000 1.145 15 Y CA 2.362 60.549 58.100 0.145 0.000 1.148 15 Y CB -0.745 37.747 38.460 0.054 0.000 0.981 15 Y HN 0.291 nan 8.280 nan 0.000 0.507 16 T N 0.323 114.944 114.554 0.111 0.000 2.746 16 T HA -0.270 4.079 4.350 -0.000 0.000 0.267 16 T C 1.802 176.481 174.700 -0.034 0.000 1.039 16 T CA 1.829 63.955 62.100 0.044 0.000 1.142 16 T CB -0.307 68.597 68.868 0.059 0.000 0.866 16 T HN 0.478 nan 8.240 nan 0.000 0.444 17 Q N -0.869 118.835 119.800 -0.161 0.000 2.119 17 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 17 Q C 1.035 176.658 176.000 -0.629 0.000 0.972 17 Q CA 1.352 56.856 55.803 -0.498 0.000 0.847 17 Q CB 0.043 28.294 28.738 -0.812 0.000 0.903 17 Q HN 0.528 nan 8.270 nan 0.000 0.433 18 F N -2.126 117.795 119.950 -0.048 0.000 2.784 18 F HA 0.149 4.676 4.527 0.000 0.000 0.323 18 F C 1.513 177.215 175.800 -0.163 0.000 1.085 18 F CA 0.152 58.101 58.000 -0.084 0.000 1.196 18 F CB 0.017 39.006 39.000 -0.020 0.000 1.053 18 F HN 0.228 nan 8.300 nan 0.000 0.578 19 H N -1.139 117.819 119.070 -0.186 0.000 2.489 19 H HA -0.020 4.536 4.556 -0.000 0.000 0.293 19 H C 1.399 176.609 175.328 -0.197 0.000 1.066 19 H CA 1.542 57.409 56.048 -0.301 0.000 1.305 19 H CB -0.401 28.830 29.762 -0.885 0.000 1.386 19 H HN 0.070 nan 8.280 nan 0.000 0.551 20 S N 0.383 115.602 115.700 -0.801 0.000 2.602 20 S HA 0.175 4.645 4.470 -0.000 0.000 0.240 20 S C 0.257 174.707 174.600 -0.251 0.000 0.992 20 S CA -0.735 57.154 58.200 -0.518 0.000 0.971 20 S CB -0.214 62.625 63.200 -0.601 0.000 0.855 20 S HN 0.259 nan 8.310 nan 0.000 0.481 21 L N 3.529 124.664 121.223 -0.147 0.000 2.578 21 L HA 0.198 4.538 4.340 -0.000 0.000 0.279 21 L C -0.067 176.770 176.870 -0.056 0.000 1.227 21 L CA 0.420 55.235 54.840 -0.041 0.000 0.900 21 L CB -0.492 41.614 42.059 0.080 0.000 1.144 21 L HN 0.260 nan 8.230 nan 0.000 0.496 22 N N 2.868 121.541 118.700 -0.045 0.000 2.483 22 N HA 0.733 5.473 4.740 -0.000 0.000 0.269 22 N C -0.224 175.269 175.510 -0.029 0.000 1.209 22 N CA 0.226 53.250 53.050 -0.043 0.000 0.969 22 N CB 0.881 39.344 38.487 -0.039 0.000 1.173 22 N HN 0.933 nan 8.380 nan 0.000 0.475 23 G N -0.789 107.992 108.800 -0.032 0.000 2.348 23 G HA2 0.431 4.391 3.960 -0.000 0.000 0.606 23 G HA3 0.431 4.391 3.960 -0.000 0.000 0.606 23 G C -0.233 174.649 174.900 -0.030 0.000 1.466 23 G CA -0.432 44.654 45.100 -0.024 0.000 0.950 23 G HN 0.953 nan 8.290 nan 0.000 0.657 24 G N -0.130 108.656 108.800 -0.023 0.000 2.796 24 G HA2 0.497 4.457 3.960 -0.000 0.000 0.226 24 G HA3 0.497 4.457 3.960 -0.000 0.000 0.226 24 G C -0.178 174.706 174.900 -0.027 0.000 1.381 24 G CA 1.086 46.171 45.100 -0.024 0.000 0.867 24 G HN 2.447 nan 8.290 nan 0.000 0.552 25 Q N -1.053 118.732 119.800 -0.025 0.000 2.482 25 Q HA 0.601 4.941 4.340 -0.000 0.000 0.286 25 Q C -0.735 175.252 176.000 -0.021 0.000 1.007 25 Q CA -1.202 54.587 55.803 -0.024 0.000 0.801 25 Q CB 1.110 29.840 28.738 -0.012 0.000 1.455 25 Q HN 0.529 nan 8.270 nan 0.000 0.398 26 N N 0.676 119.363 118.700 -0.022 0.000 2.454 26 N HA 0.314 5.054 4.740 -0.000 0.000 0.254 26 N C -0.522 174.992 175.510 0.007 0.000 1.228 26 N CA 0.547 53.590 53.050 -0.013 0.000 0.900 26 N CB 0.796 39.273 38.487 -0.018 0.000 1.089 26 N HN 0.710 nan 8.380 nan 0.000 0.449 27 A N 1.383 124.218 122.820 0.024 0.000 2.565 27 A HA 0.040 4.360 4.320 -0.000 0.000 0.237 27 A C 0.395 177.980 177.584 0.002 0.000 1.053 27 A CA 0.240 52.314 52.037 0.062 0.000 0.755 27 A CB -0.042 19.023 19.000 0.108 0.000 0.980 27 A HN 0.826 nan 8.150 nan 0.000 0.506 28 D N 0.189 120.611 120.400 0.035 0.000 2.594 28 D HA -0.004 4.636 4.640 -0.000 0.000 0.256 28 D C 0.313 176.610 176.300 -0.005 0.000 1.393 28 D CA 0.278 54.269 54.000 -0.016 0.000 0.797 28 D CB -1.049 39.761 40.800 0.016 0.000 1.110 28 D HN 0.630 nan 8.370 nan 0.000 0.495 29 Y N 1.242 121.562 120.300 0.033 0.000 2.516 29 Y HA 0.280 4.830 4.550 0.000 0.000 0.291 29 Y C 0.740 176.665 175.900 0.042 0.000 1.131 29 Y CA -0.579 57.544 58.100 0.038 0.000 1.281 29 Y CB -0.467 38.015 38.460 0.036 0.000 1.013 29 Y HN 0.113 nan 8.280 nan 0.000 0.554 30 I N -3.493 116.803 120.570 -0.457 0.000 2.785 30 I HA 0.491 4.661 4.170 -0.000 0.000 0.302 30 I C -2.375 173.672 176.117 -0.117 0.000 1.069 30 I CA -2.993 58.179 61.300 -0.214 0.000 1.045 30 I CB 2.300 40.163 38.000 -0.229 0.000 1.236 30 I HN -0.383 nan 8.210 nan 0.000 0.429 31 P HA -0.153 nan 4.420 nan 0.000 0.215 31 P C 1.522 178.842 177.300 0.034 0.000 1.153 31 P CA 1.423 64.528 63.100 0.009 0.000 0.853 31 P CB -0.017 31.703 31.700 0.032 0.000 0.788 32 F N 0.288 120.196 119.950 -0.071 0.000 2.065 32 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 32 F C 1.984 177.763 175.800 -0.035 0.000 1.112 32 F CA 1.656 59.631 58.000 -0.043 0.000 1.212 32 F CB -0.849 38.121 39.000 -0.049 0.000 0.975 32 F HN -0.249 nan 8.300 nan 0.000 0.476 33 L N -0.402 120.909 121.223 0.147 0.000 2.141 33 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 33 L C 2.741 179.594 176.870 -0.028 0.000 1.094 33 L CA 0.941 55.813 54.840 0.055 0.000 0.763 33 L CB -1.209 40.832 42.059 -0.030 0.000 0.908 33 L HN 0.223 nan 8.230 nan 0.000 0.437 34 A N 0.275 123.063 122.820 -0.054 0.000 1.972 34 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 34 A C 1.862 179.414 177.584 -0.053 0.000 1.169 34 A CA 1.756 53.766 52.037 -0.046 0.000 0.635 34 A CB -0.395 18.584 19.000 -0.036 0.000 0.810 34 A HN 0.440 nan 8.150 nan 0.000 0.446 35 N N -0.397 118.252 118.700 -0.084 0.000 2.280 35 N HA 0.112 4.851 4.740 -0.000 0.000 0.192 35 N C -0.097 175.340 175.510 -0.120 0.000 1.109 35 N CA 0.076 53.066 53.050 -0.100 0.000 0.855 35 N CB 0.262 38.681 38.487 -0.114 0.000 0.974 35 N HN 0.195 nan 8.380 nan 0.000 0.482 36 V N 3.411 123.254 119.914 -0.118 0.000 2.540 36 V HA 0.062 4.182 4.120 -0.000 0.000 0.297 36 V C -1.949 174.113 176.094 -0.054 0.000 1.024 36 V CA -1.066 61.200 62.300 -0.057 0.000 1.105 36 V CB 0.239 32.100 31.823 0.062 0.000 0.938 36 V HN 0.007 nan 8.190 nan 0.000 0.482 37 P HA 0.035 nan 4.420 nan 0.000 0.260 37 P C 1.057 178.288 177.300 -0.114 0.000 1.185 37 P CA 0.500 63.545 63.100 -0.091 0.000 0.763 37 P CB 0.568 32.206 31.700 -0.104 0.000 0.776 38 G N 3.349 112.091 108.800 -0.097 0.000 2.509 38 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.218 38 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.218 38 G C 0.882 175.696 174.900 -0.143 0.000 1.124 38 G CA 0.386 45.417 45.100 -0.114 0.000 0.776 38 G HN 0.471 nan 8.290 nan 0.000 0.547 39 Q N -0.100 119.629 119.800 -0.119 0.000 2.451 39 Q HA 0.299 4.638 4.340 -0.000 0.000 0.206 39 Q C 0.884 176.821 176.000 -0.104 0.000 0.947 39 Q CA -0.069 55.674 55.803 -0.099 0.000 0.937 39 Q CB -0.159 28.547 28.738 -0.053 0.000 1.025 39 Q HN 0.370 nan 8.270 nan 0.000 0.511 40 L N 1.071 122.190 121.223 -0.173 0.000 2.485 40 L HA 0.370 4.710 4.340 -0.000 0.000 0.275 40 L C -0.103 176.608 176.870 -0.264 0.000 1.207 40 L CA -0.288 54.444 54.840 -0.179 0.000 0.855 40 L CB 0.483 42.383 42.059 -0.264 0.000 1.114 40 L HN 0.161 nan 8.230 nan 0.000 0.485 41 A N 2.748 125.537 122.820 -0.052 0.000 2.555 41 A HA 0.865 5.185 4.320 -0.000 0.000 0.297 41 A C -1.175 176.574 177.584 0.274 0.000 1.060 41 A CA 0.008 52.048 52.037 0.005 0.000 0.710 41 A CB 1.634 20.691 19.000 0.095 0.000 1.282 41 A HN 0.834 nan 8.150 nan 0.000 0.399 42 A N 0.326 123.320 122.820 0.289 0.000 2.609 42 A HA 0.958 5.278 4.320 -0.000 0.000 0.291 42 A C -1.406 176.350 177.584 0.286 0.000 1.096 42 A CA -0.212 52.010 52.037 0.308 0.000 0.684 42 A CB 1.424 20.626 19.000 0.337 0.000 1.282 42 A HN 2.361 nan 8.150 nan 0.000 0.412 43 V N -0.534 119.518 119.914 0.231 0.000 2.969 43 V HA 0.854 4.974 4.120 -0.000 0.000 0.304 43 V C -0.947 175.248 176.094 0.168 0.000 1.192 43 V CA 0.436 62.863 62.300 0.213 0.000 0.962 43 V CB 1.714 33.681 31.823 0.239 0.000 1.045 43 V HN 2.489 nan 8.190 nan 0.000 0.428 44 A N 6.204 129.124 122.820 0.167 0.000 2.574 44 A HA 0.898 5.218 4.320 -0.000 0.000 0.297 44 A C -1.495 176.183 177.584 0.156 0.000 1.062 44 A CA -0.573 51.554 52.037 0.150 0.000 0.686 44 A CB 1.706 20.780 19.000 0.125 0.000 1.285 44 A HN 0.887 nan 8.150 nan 0.000 0.403 45 I N 1.226 121.905 120.570 0.182 0.000 2.412 45 I HA 0.524 4.694 4.170 -0.000 0.000 0.296 45 I C -0.825 175.391 176.117 0.165 0.000 0.987 45 I CA -0.933 60.478 61.300 0.187 0.000 1.180 45 I CB 2.033 40.181 38.000 0.245 0.000 1.340 45 I HN 0.325 nan 8.210 nan 0.000 0.455 46 V N 4.397 124.377 119.914 0.110 0.000 2.444 46 V HA 0.333 4.453 4.120 -0.000 0.000 0.294 46 V C 0.300 176.435 176.094 0.068 0.000 1.022 46 V CA -0.636 61.705 62.300 0.068 0.000 0.850 46 V CB 1.775 33.612 31.823 0.022 0.000 0.992 46 V HN 0.878 nan 8.190 nan 0.000 0.426 47 T N 0.379 114.986 114.554 0.088 0.000 2.847 47 T HA 0.130 4.480 4.350 -0.000 0.000 0.279 47 T C 1.509 176.227 174.700 0.030 0.000 0.984 47 T CA 0.094 62.237 62.100 0.072 0.000 0.988 47 T CB 1.164 70.106 68.868 0.125 0.000 1.040 47 T HN 0.942 nan 8.240 nan 0.000 0.528 48 C N -0.537 118.771 119.300 0.014 0.000 2.437 48 C HA 0.117 4.577 4.460 -0.000 0.000 0.283 48 C C 1.411 176.415 174.990 0.023 0.000 1.424 48 C CA 0.166 59.187 59.018 0.005 0.000 1.782 48 C CB -1.443 26.292 27.740 -0.009 0.000 1.833 48 C HN 0.791 nan 8.230 nan 0.000 0.532 49 D N 0.557 120.980 120.400 0.039 0.000 2.349 49 D HA 0.264 4.904 4.640 -0.000 0.000 0.214 49 D C 1.871 178.207 176.300 0.060 0.000 1.063 49 D CA 1.249 55.281 54.000 0.054 0.000 0.847 49 D CB 0.256 41.089 40.800 0.056 0.000 0.933 49 D HN 0.740 nan 8.370 nan 0.000 0.513 50 G N 0.965 109.786 108.800 0.035 0.000 2.131 50 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.223 50 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.223 50 G C 0.094 174.984 174.900 -0.017 0.000 0.990 50 G CA -0.517 44.587 45.100 0.007 0.000 0.671 50 G HN 0.184 nan 8.290 nan 0.000 0.521 51 N N -0.227 118.465 118.700 -0.013 0.000 2.487 51 N HA 0.607 5.347 4.740 -0.000 0.000 0.292 51 N C -0.109 175.279 175.510 -0.204 0.000 1.108 51 N CA -0.134 52.845 53.050 -0.119 0.000 0.956 51 N CB 2.204 40.644 38.487 -0.080 0.000 1.176 51 N HN 0.136 nan 8.380 nan 0.000 0.484 52 V N 2.180 121.848 119.914 -0.410 0.000 2.604 52 V HA 0.468 4.588 4.120 -0.000 0.000 0.305 52 V C -1.255 174.475 176.094 -0.607 0.000 1.043 52 V CA -0.681 61.421 62.300 -0.330 0.000 0.888 52 V CB 0.980 32.702 31.823 -0.169 0.000 0.995 52 V HN 0.511 nan 8.190 nan 0.000 0.429 53 Y N 2.140 122.456 120.300 0.027 0.000 2.354 53 Y HA 0.686 5.236 4.550 -0.000 0.000 0.330 53 Y C 0.219 176.137 175.900 0.030 0.000 1.011 53 Y CA -0.508 57.608 58.100 0.028 0.000 1.099 53 Y CB 2.371 40.853 38.460 0.038 0.000 1.179 53 Y HN 0.754 nan 8.280 nan 0.000 0.442 54 S N 1.473 117.251 115.700 0.130 0.000 2.607 54 S HA 1.011 5.481 4.470 -0.000 0.000 0.273 54 S C -1.203 173.402 174.600 0.009 0.000 1.148 54 S CA -0.649 57.595 58.200 0.073 0.000 0.833 54 S CB 2.285 65.510 63.200 0.042 0.000 1.130 54 S HN 1.118 nan 8.310 nan 0.000 0.470 55 A N 0.134 122.923 122.820 -0.052 0.000 2.594 55 A HA 0.992 5.311 4.320 -0.000 0.000 0.295 55 A C 0.474 177.817 177.584 -0.402 0.000 1.071 55 A CA -0.050 51.828 52.037 -0.266 0.000 0.685 55 A CB 0.562 19.387 19.000 -0.290 0.000 1.285 55 A HN 2.781 nan 8.150 nan 0.000 0.405 56 G N 0.502 108.878 108.800 -0.706 0.000 2.542 56 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.235 56 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.235 56 G C -0.520 174.324 174.900 -0.093 0.000 1.286 56 G CA 0.100 44.885 45.100 -0.525 0.000 0.904 56 G HN 0.965 nan 8.290 nan 0.000 0.577 57 D N 1.857 122.313 120.400 0.094 0.000 2.994 57 D HA 0.278 4.918 4.640 -0.000 0.000 0.240 57 D C 2.010 178.456 176.300 0.243 0.000 1.195 57 D CA 0.774 54.879 54.000 0.175 0.000 0.957 57 D CB 0.106 41.037 40.800 0.218 0.000 1.105 57 D HN 0.651 nan 8.370 nan 0.000 0.477 58 S N -0.297 115.491 115.700 0.147 0.000 2.469 58 S HA -0.157 4.313 4.470 -0.000 0.000 0.238 58 S C 1.106 175.781 174.600 0.125 0.000 0.998 58 S CA 0.743 59.028 58.200 0.141 0.000 0.957 58 S CB 0.216 63.458 63.200 0.069 0.000 0.764 58 S HN 0.086 nan 8.310 nan 0.000 0.514 59 D N -0.483 119.991 120.400 0.123 0.000 2.367 59 D HA 0.178 4.818 4.640 -0.000 0.000 0.207 59 D C -0.092 176.257 176.300 0.082 0.000 1.034 59 D CA -0.065 53.979 54.000 0.073 0.000 0.861 59 D CB -0.233 40.599 40.800 0.054 0.000 0.943 59 D HN 0.537 nan 8.370 nan 0.000 0.515 60 Y N 2.402 122.741 120.300 0.064 0.000 2.544 60 Y HA 0.081 4.631 4.550 -0.000 0.000 0.330 60 Y C 0.263 176.144 175.900 -0.033 0.000 1.136 60 Y CA -0.145 57.993 58.100 0.063 0.000 1.417 60 Y CB 0.302 38.870 38.460 0.181 0.000 1.229 60 Y HN -0.315 nan 8.280 nan 0.000 0.532 61 R N 7.859 127.956 120.500 -0.671 0.000 2.207 61 R HA 0.296 4.636 4.340 -0.000 0.000 0.334 61 R C -1.193 174.797 176.300 -0.517 0.000 1.013 61 R CA -0.503 55.267 56.100 -0.551 0.000 0.858 61 R CB 0.399 30.459 30.300 -0.399 0.000 1.094 61 R HN 0.592 nan 8.270 nan 0.000 0.457 62 F N 0.103 119.848 119.950 -0.341 0.000 2.541 62 F HA 0.762 5.289 4.527 -0.000 0.000 0.331 62 F C -0.058 175.706 175.800 -0.060 0.000 1.057 62 F CA -1.792 56.119 58.000 -0.149 0.000 0.975 62 F CB 0.784 39.580 39.000 -0.340 0.000 1.246 62 F HN 0.385 nan 8.300 nan 0.000 0.484 63 A N 2.273 125.254 122.820 0.268 0.000 2.454 63 A HA 0.334 4.654 4.320 -0.000 0.000 0.260 63 A C 0.982 178.661 177.584 0.158 0.000 1.106 63 A CA -0.425 51.675 52.037 0.105 0.000 0.780 63 A CB 0.153 19.216 19.000 0.104 0.000 1.044 63 A HN 1.052 nan 8.150 nan 0.000 0.498 64 L N 2.172 123.399 121.223 0.006 0.000 2.046 64 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 64 L C 1.418 178.348 176.870 0.100 0.000 1.077 64 L CA 2.238 57.102 54.840 0.039 0.000 0.747 64 L CB -0.666 41.375 42.059 -0.030 0.000 0.896 64 L HN 0.922 nan 8.230 nan 0.000 0.432 65 E N -0.661 119.571 120.200 0.054 0.000 3.333 65 E HA -0.383 3.967 4.350 -0.000 0.000 0.342 65 E C 1.407 178.046 176.600 0.065 0.000 1.501 65 E CA 1.652 58.084 56.400 0.053 0.000 1.770 65 E CB -1.674 28.090 29.700 0.108 0.000 1.817 65 E HN 0.509 nan 8.360 nan 0.000 0.485 66 S N 0.422 116.194 115.700 0.120 0.000 2.555 66 S HA 0.007 4.477 4.470 -0.000 0.000 0.230 66 S C 2.037 176.731 174.600 0.157 0.000 0.978 66 S CA 1.119 59.430 58.200 0.185 0.000 0.934 66 S CB -0.417 62.956 63.200 0.289 0.000 0.766 66 S HN 0.410 nan 8.310 nan 0.000 0.533 67 I N 3.074 123.716 120.570 0.121 0.000 2.423 67 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 67 I C 2.819 178.980 176.117 0.075 0.000 1.151 67 I CA 1.180 62.534 61.300 0.090 0.000 1.421 67 I CB -0.707 37.351 38.000 0.097 0.000 1.079 67 I HN 0.528 nan 8.210 nan 0.000 0.431 68 S N 1.142 116.885 115.700 0.072 0.000 2.420 68 S HA -0.261 4.209 4.470 -0.000 0.000 0.237 68 S C 1.860 176.523 174.600 0.104 0.000 1.023 68 S CA 1.211 59.451 58.200 0.066 0.000 0.991 68 S CB -0.485 62.733 63.200 0.030 0.000 0.792 68 S HN 0.476 nan 8.310 nan 0.000 0.488 69 K N 0.596 121.082 120.400 0.145 0.000 2.152 69 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 69 K C 2.024 178.685 176.600 0.101 0.000 1.048 69 K CA 1.311 57.698 56.287 0.166 0.000 0.933 69 K CB -0.451 32.157 32.500 0.181 0.000 0.721 69 K HN 0.314 nan 8.250 nan 0.000 0.447 70 V N 0.908 120.864 119.914 0.070 0.000 2.307 70 V HA -0.297 3.822 4.120 -0.000 0.000 0.245 70 V C 2.386 178.506 176.094 0.044 0.000 1.045 70 V CA 1.598 63.926 62.300 0.046 0.000 1.024 70 V CB -0.429 31.411 31.823 0.029 0.000 0.651 70 V HN 0.438 nan 8.190 nan 0.000 0.449 71 C N -0.440 118.885 119.300 0.042 0.000 2.432 71 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 71 C C 2.965 177.980 174.990 0.042 0.000 1.249 71 C CA 1.544 60.579 59.018 0.028 0.000 1.725 71 C CB -1.363 26.386 27.740 0.015 0.000 2.028 71 C HN 0.587 nan 8.230 nan 0.000 0.477 72 T N 1.483 116.079 114.554 0.070 0.000 2.821 72 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 72 T C 1.718 176.460 174.700 0.070 0.000 1.046 72 T CA 1.260 63.411 62.100 0.084 0.000 1.139 72 T CB -0.385 68.562 68.868 0.132 0.000 0.871 72 T HN 0.420 nan 8.240 nan 0.000 0.454 73 L N 1.792 123.056 121.223 0.068 0.000 2.012 73 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 73 L C 2.580 179.474 176.870 0.040 0.000 1.073 73 L CA 2.011 56.883 54.840 0.053 0.000 0.748 73 L CB -1.162 40.928 42.059 0.053 0.000 0.891 73 L HN 0.210 nan 8.230 nan 0.000 0.431 74 A N -0.494 122.349 122.820 0.039 0.000 1.908 74 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 74 A C 2.394 179.993 177.584 0.024 0.000 1.181 74 A CA 2.068 54.124 52.037 0.031 0.000 0.627 74 A CB -0.993 18.021 19.000 0.024 0.000 0.818 74 A HN 0.539 nan 8.150 nan 0.000 0.445 75 L N -0.900 120.338 121.223 0.025 0.000 2.056 75 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 75 L C 2.929 179.809 176.870 0.016 0.000 1.078 75 L CA 1.470 56.323 54.840 0.022 0.000 0.749 75 L CB -0.573 41.503 42.059 0.028 0.000 0.901 75 L HN 0.451 nan 8.230 nan 0.000 0.433 76 A N -0.030 122.802 122.820 0.019 0.000 1.933 76 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 76 A C 2.157 179.730 177.584 -0.020 0.000 1.175 76 A CA 1.447 53.487 52.037 0.004 0.000 0.628 76 A CB -0.657 18.352 19.000 0.015 0.000 0.814 76 A HN 0.469 nan 8.150 nan 0.000 0.444 77 L N -0.566 120.646 121.223 -0.017 0.000 2.046 77 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 77 L C 2.681 179.531 176.870 -0.032 0.000 1.077 77 L CA 1.264 56.079 54.840 -0.042 0.000 0.747 77 L CB -0.488 41.559 42.059 -0.020 0.000 0.896 77 L HN 0.380 nan 8.230 nan 0.000 0.432 78 E N 0.116 120.310 120.200 -0.009 0.000 2.051 78 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 78 E C 1.763 178.354 176.600 -0.015 0.000 0.991 78 E CA 1.384 57.781 56.400 -0.005 0.000 0.799 78 E CB -0.242 29.462 29.700 0.006 0.000 0.748 78 E HN 0.502 nan 8.360 nan 0.000 0.449 79 D N -0.073 120.317 120.400 -0.016 0.000 2.103 79 D HA -0.113 4.526 4.640 -0.000 0.000 0.199 79 D C 2.043 178.322 176.300 -0.036 0.000 0.978 79 D CA 1.687 55.674 54.000 -0.021 0.000 0.829 79 D CB 0.127 40.917 40.800 -0.016 0.000 0.981 79 D HN 0.243 nan 8.370 nan 0.000 0.464 80 V N -4.212 115.671 119.914 -0.051 0.000 3.612 80 V HA 0.577 4.697 4.120 -0.000 0.000 0.268 80 V C 0.877 176.922 176.094 -0.082 0.000 1.365 80 V CA 0.605 62.864 62.300 -0.069 0.000 1.044 80 V CB 0.204 31.972 31.823 -0.091 0.000 0.820 80 V HN 0.235 nan 8.190 nan 0.000 0.444 81 G N 1.222 109.969 108.800 -0.090 0.000 2.662 81 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.686 81 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.686 81 G C -1.642 173.143 174.900 -0.192 0.000 1.271 81 G CA -0.152 44.875 45.100 -0.122 0.000 0.816 81 G HN 0.256 nan 8.290 nan 0.000 0.608 82 P HA -0.103 nan 4.420 nan 0.000 0.217 82 P C 1.585 178.700 177.300 -0.308 0.000 1.150 82 P CA 1.749 64.537 63.100 -0.520 0.000 0.832 82 P CB 0.159 31.141 31.700 -1.197 0.000 0.787 83 Q N 0.696 120.375 119.800 -0.202 0.000 2.084 83 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 83 Q C 2.211 178.154 176.000 -0.096 0.000 0.978 83 Q CA 2.107 57.842 55.803 -0.114 0.000 0.844 83 Q CB -1.327 27.367 28.738 -0.072 0.000 0.898 83 Q HN 0.140 nan 8.270 nan 0.000 0.426 84 A N -0.614 122.142 122.820 -0.108 0.000 1.902 84 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 84 A C 2.286 179.806 177.584 -0.106 0.000 1.181 84 A CA 1.592 53.565 52.037 -0.108 0.000 0.623 84 A CB -0.865 18.062 19.000 -0.122 0.000 0.818 84 A HN 0.273 nan 8.150 nan 0.000 0.443 85 V N -0.007 119.842 119.914 -0.109 0.000 2.343 85 V HA -0.326 3.793 4.120 -0.000 0.000 0.247 85 V C 2.728 178.797 176.094 -0.042 0.000 1.051 85 V CA 2.384 64.638 62.300 -0.076 0.000 1.036 85 V CB -0.761 31.013 31.823 -0.082 0.000 0.654 85 V HN 0.786 nan 8.190 nan 0.000 0.451 86 Q N -0.498 119.270 119.800 -0.053 0.000 2.079 86 Q HA -0.232 4.108 4.340 -0.000 0.000 0.200 86 Q C 1.870 177.877 176.000 0.011 0.000 0.974 86 Q CA 1.943 57.736 55.803 -0.016 0.000 0.840 86 Q CB -0.035 28.692 28.738 -0.018 0.000 0.898 86 Q HN 0.637 nan 8.270 nan 0.000 0.430 87 D N -0.036 120.366 120.400 0.005 0.000 2.162 87 D HA -0.072 4.568 4.640 -0.000 0.000 0.203 87 D C 1.401 177.763 176.300 0.104 0.000 0.967 87 D CA 1.074 55.098 54.000 0.040 0.000 0.840 87 D CB 0.111 40.916 40.800 0.007 0.000 0.972 87 D HN 0.234 nan 8.370 nan 0.000 0.482 88 K N -0.385 120.051 120.400 0.060 0.000 2.323 88 K HA 0.130 4.450 4.320 -0.000 0.000 0.197 88 K C 1.261 178.034 176.600 0.288 0.000 1.043 88 K CA 0.297 56.661 56.287 0.129 0.000 0.997 88 K CB 1.231 33.589 32.500 -0.238 0.000 0.807 88 K HN 0.097 nan 8.250 nan 0.000 0.497 89 I N -1.012 119.644 120.570 0.143 0.000 3.650 89 I HA 0.211 4.381 4.170 -0.000 0.000 0.261 89 I C 0.920 177.051 176.117 0.024 0.000 1.154 89 I CA 0.581 61.946 61.300 0.107 0.000 1.418 89 I CB -0.045 38.002 38.000 0.078 0.000 1.539 89 I HN 0.151 nan 8.210 nan 0.000 0.449 90 G N 0.655 109.464 108.800 0.015 0.000 2.355 90 G HA2 0.283 4.243 3.960 -0.000 0.000 0.619 90 G HA3 0.283 4.243 3.960 -0.000 0.000 0.619 90 G C -0.576 174.323 174.900 -0.002 0.000 1.337 90 G CA -0.115 44.980 45.100 -0.009 0.000 0.993 90 G HN 0.514 nan 8.290 nan 0.000 0.599 91 A N -0.172 122.648 122.820 -0.000 0.000 2.609 91 A HA 0.602 4.922 4.320 -0.000 0.000 0.286 91 A C 0.000 177.589 177.584 0.008 0.000 1.138 91 A CA 0.421 52.469 52.037 0.019 0.000 0.960 91 A CB 0.381 19.409 19.000 0.046 0.000 1.208 91 A HN 0.526 nan 8.150 nan 0.000 0.541 92 D N 1.426 121.813 120.400 -0.023 0.000 2.342 92 D HA 0.437 5.077 4.640 -0.000 0.000 0.243 92 D C -2.894 173.379 176.300 -0.044 0.000 1.019 92 D CA -1.235 52.746 54.000 -0.032 0.000 0.864 92 D CB 2.134 42.900 40.800 -0.056 0.000 1.315 92 D HN 0.070 nan 8.370 nan 0.000 0.468 93 P HA 0.071 nan 4.420 nan 0.000 0.274 93 P C 0.679 177.961 177.300 -0.029 0.000 1.231 93 P CA -0.170 62.923 63.100 -0.012 0.000 0.790 93 P CB 0.902 32.610 31.700 0.014 0.000 0.951 94 T N -2.927 111.621 114.554 -0.010 0.000 3.051 94 T HA 0.210 4.560 4.350 -0.000 0.000 0.255 94 T C 1.433 176.160 174.700 0.045 0.000 1.085 94 T CA 0.800 62.895 62.100 -0.009 0.000 1.109 94 T CB -0.968 67.903 68.868 0.006 0.000 0.921 94 T HN 0.650 nan 8.240 nan 0.000 0.488 95 G N 1.164 109.994 108.800 0.050 0.000 2.168 95 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.263 95 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.263 95 G C -0.125 174.811 174.900 0.060 0.000 0.977 95 G CA 0.593 45.727 45.100 0.056 0.000 0.659 95 G HN 0.653 nan 8.290 nan 0.000 0.533 96 L N -0.280 120.983 121.223 0.066 0.000 2.327 96 L HA 0.610 4.950 4.340 -0.000 0.000 0.258 96 L C -2.085 174.828 176.870 0.073 0.000 1.024 96 L CA -2.649 52.224 54.840 0.055 0.000 0.825 96 L CB 2.019 44.101 42.059 0.039 0.000 1.386 96 L HN -0.149 nan 8.230 nan 0.000 0.417 97 P HA 0.057 nan 4.420 nan 0.000 0.271 97 P C 0.547 177.853 177.300 0.009 0.000 1.244 97 P CA -0.350 62.784 63.100 0.056 0.000 0.793 97 P CB 0.248 31.940 31.700 -0.013 0.000 0.984 98 F N 0.658 120.556 119.950 -0.086 0.000 2.184 98 F HA -0.233 4.294 4.527 0.000 0.000 0.301 98 F C 0.938 176.710 175.800 -0.046 0.000 1.076 98 F CA 1.752 59.681 58.000 -0.118 0.000 1.295 98 F CB -1.466 37.186 39.000 -0.581 0.000 1.026 98 F HN 0.224 nan 8.300 nan 0.000 0.494 99 N N -0.260 117.801 118.700 -1.065 0.000 2.282 99 N HA 0.087 4.827 4.740 -0.000 0.000 0.240 99 N C -0.239 175.067 175.510 -0.340 0.000 1.182 99 N CA 0.095 52.661 53.050 -0.805 0.000 0.874 99 N CB -0.338 37.309 38.487 -1.399 0.000 1.126 99 N HN 0.198 nan 8.380 nan 0.000 0.516 100 S N 0.640 116.209 115.700 -0.217 0.000 2.465 100 S HA 0.137 4.607 4.470 -0.000 0.000 0.280 100 S C 1.393 175.980 174.600 -0.023 0.000 1.232 100 S CA -0.398 57.746 58.200 -0.094 0.000 1.066 100 S CB 0.310 63.478 63.200 -0.053 0.000 0.929 100 S HN 0.249 nan 8.310 nan 0.000 0.494 101 V N 5.173 125.096 119.914 0.014 0.000 2.951 101 V HA 0.063 4.183 4.120 -0.000 0.000 0.255 101 V C 1.755 177.855 176.094 0.011 0.000 1.088 101 V CA 0.947 63.254 62.300 0.012 0.000 1.109 101 V CB -0.864 30.963 31.823 0.006 0.000 0.724 101 V HN 0.893 nan 8.190 nan 0.000 0.471 102 I N 1.607 122.183 120.570 0.010 0.000 2.208 102 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 102 I C 3.003 179.138 176.117 0.030 0.000 1.097 102 I CA 1.752 63.059 61.300 0.012 0.000 1.363 102 I CB -0.685 37.319 38.000 0.007 0.000 1.051 102 I HN 0.395 nan 8.210 nan 0.000 0.413 103 A N 0.987 123.835 122.820 0.046 0.000 1.917 103 A HA -0.205 4.114 4.320 -0.000 0.000 0.219 103 A C 2.319 179.980 177.584 0.129 0.000 1.182 103 A CA 1.615 53.716 52.037 0.106 0.000 0.633 103 A CB -0.858 18.180 19.000 0.063 0.000 0.819 103 A HN 0.397 nan 8.150 nan 0.000 0.448 104 L N -1.368 119.886 121.223 0.051 0.000 2.027 104 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 104 L C 2.613 179.507 176.870 0.039 0.000 1.074 104 L CA 1.620 56.477 54.840 0.029 0.000 0.745 104 L CB -0.450 41.611 42.059 0.002 0.000 0.898 104 L HN 0.285 nan 8.230 nan 0.000 0.433 105 E N -0.035 120.179 120.200 0.023 0.000 2.216 105 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 105 E C 2.161 178.748 176.600 -0.022 0.000 0.988 105 E CA 0.533 56.938 56.400 0.008 0.000 0.834 105 E CB -0.129 29.574 29.700 0.005 0.000 0.772 105 E HN 0.352 nan 8.360 nan 0.000 0.479 106 L N 0.206 121.400 121.223 -0.048 0.000 2.353 106 L HA -0.130 4.210 4.340 -0.000 0.000 0.220 106 L C 1.023 177.675 176.870 -0.364 0.000 1.133 106 L CA 0.927 55.651 54.840 -0.194 0.000 0.798 106 L CB -0.183 41.729 42.059 -0.245 0.000 0.922 106 L HN 0.267 nan 8.230 nan 0.000 0.445 107 H N -0.917 118.136 119.070 -0.029 0.000 2.575 107 H HA 0.211 4.767 4.556 -0.000 0.000 0.256 107 H C 1.234 176.534 175.328 -0.046 0.000 1.162 107 H CA 0.595 56.617 56.048 -0.043 0.000 0.969 107 H CB 0.823 30.544 29.762 -0.068 0.000 1.796 107 H HN 0.270 nan 8.280 nan 0.000 0.607 108 G N 0.843 109.671 108.800 0.047 0.000 2.179 108 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 108 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 108 G C 1.281 176.236 174.900 0.092 0.000 1.010 108 G CA 0.714 45.856 45.100 0.069 0.000 0.736 108 G HN 0.886 nan 8.290 nan 0.000 0.513 109 G N -1.111 107.708 108.800 0.032 0.000 2.195 109 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.246 109 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.246 109 G C 0.383 175.116 174.900 -0.278 0.000 0.984 109 G CA 1.223 46.329 45.100 0.011 0.000 0.633 109 G HN 1.258 nan 8.290 nan 0.000 0.525 110 K N 1.613 121.671 120.400 -0.571 0.000 2.368 110 K HA 0.373 4.693 4.320 -0.000 0.000 0.282 110 K C -0.836 175.506 176.600 -0.430 0.000 1.035 110 K CA -1.183 54.496 56.287 -1.014 0.000 0.973 110 K CB 1.236 33.256 32.500 -0.800 0.000 0.957 110 K HN 0.044 nan 8.250 nan 0.000 0.474 111 P HA -0.065 nan 4.420 nan 0.000 0.231 111 P C 0.443 177.652 177.300 -0.152 0.000 1.168 111 P CA 0.350 63.347 63.100 -0.171 0.000 0.779 111 P CB 0.215 31.855 31.700 -0.100 0.000 0.844 112 L N -2.291 118.822 121.223 -0.183 0.000 3.271 112 L HA -0.205 4.135 4.340 -0.000 0.000 0.385 112 L C 0.460 177.275 176.870 -0.091 0.000 0.696 112 L CA 2.082 56.818 54.840 -0.174 0.000 3.118 112 L CB -2.101 39.799 42.059 -0.265 0.000 0.639 112 L HN 0.269 nan 8.230 nan 0.000 0.752 113 S N -0.950 114.716 115.700 -0.058 0.000 2.575 113 S HA 0.706 5.176 4.470 -0.000 0.000 0.278 113 S C -2.197 172.403 174.600 0.000 0.000 1.139 113 S CA -0.659 57.528 58.200 -0.021 0.000 0.954 113 S CB 2.103 65.293 63.200 -0.016 0.000 1.054 113 S HN 0.013 nan 8.310 nan 0.000 0.483 114 P HA 0.070 nan 4.420 nan 0.000 0.231 114 P C 0.686 178.014 177.300 0.045 0.000 1.158 114 P CA 0.683 63.803 63.100 0.034 0.000 0.763 114 P CB -0.054 31.670 31.700 0.041 0.000 0.805 115 L N -1.376 119.865 121.223 0.030 0.000 2.640 115 L HA 0.146 4.485 4.340 -0.000 0.000 0.230 115 L C 1.064 177.993 176.870 0.099 0.000 1.123 115 L CA -0.311 54.546 54.840 0.028 0.000 0.900 115 L CB 0.030 42.051 42.059 -0.063 0.000 1.146 115 L HN -0.163 nan 8.230 nan 0.000 0.484 116 V N -3.994 115.997 119.914 0.128 0.000 2.973 116 V HA 0.378 4.498 4.120 -0.000 0.000 0.314 116 V C 1.173 177.356 176.094 0.149 0.000 1.066 116 V CA -0.577 61.864 62.300 0.235 0.000 1.021 116 V CB 1.125 33.040 31.823 0.154 0.000 1.076 116 V HN 0.029 nan 8.190 nan 0.000 0.462 117 N N 1.767 120.558 118.700 0.151 0.000 2.094 117 N HA -0.136 4.603 4.740 -0.000 0.000 0.191 117 N C 1.831 177.252 175.510 -0.149 0.000 1.023 117 N CA 2.216 55.262 53.050 -0.007 0.000 0.857 117 N CB -0.698 37.816 38.487 0.045 0.000 1.013 117 N HN 0.944 nan 8.380 nan 0.000 0.426 118 A N 0.207 122.980 122.820 -0.078 0.000 1.877 118 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 118 A C 2.389 179.924 177.584 -0.081 0.000 1.186 118 A CA 1.915 53.898 52.037 -0.089 0.000 0.620 118 A CB -1.288 17.677 19.000 -0.059 0.000 0.822 118 A HN 0.365 nan 8.150 nan 0.000 0.443 119 G N -0.738 108.034 108.800 -0.046 0.000 2.432 119 G HA2 0.038 3.998 3.960 -0.000 0.000 0.219 119 G HA3 0.038 3.998 3.960 -0.000 0.000 0.219 119 G C 1.680 176.572 174.900 -0.013 0.000 1.135 119 G CA 1.412 46.502 45.100 -0.017 0.000 0.767 119 G HN 0.788 nan 8.290 nan 0.000 0.550 120 A N 0.753 123.541 122.820 -0.054 0.000 1.898 120 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 120 A C 2.369 179.876 177.584 -0.129 0.000 1.181 120 A CA 1.136 53.145 52.037 -0.046 0.000 0.620 120 A CB -0.311 18.677 19.000 -0.020 0.000 0.819 120 A HN 0.353 nan 8.150 nan 0.000 0.442 121 I N -0.094 120.276 120.570 -0.333 0.000 2.286 121 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 121 I C 2.914 179.000 176.117 -0.052 0.000 1.115 121 I CA 1.024 62.175 61.300 -0.248 0.000 1.392 121 I CB -0.269 37.548 38.000 -0.305 0.000 1.065 121 I HN 0.342 nan 8.210 nan 0.000 0.418 122 A N 0.201 123.008 122.820 -0.023 0.000 1.933 122 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 122 A C 2.384 180.069 177.584 0.170 0.000 1.175 122 A CA 2.345 54.427 52.037 0.074 0.000 0.628 122 A CB -0.998 18.066 19.000 0.107 0.000 0.814 122 A HN 0.381 nan 8.150 nan 0.000 0.444 123 T N -0.420 114.206 114.554 0.119 0.000 2.777 123 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 123 T C 2.000 176.778 174.700 0.130 0.000 1.040 123 T CA 1.808 63.982 62.100 0.123 0.000 1.141 123 T CB -0.488 68.437 68.868 0.095 0.000 0.868 123 T HN 0.529 nan 8.240 nan 0.000 0.444 124 T N 2.224 116.862 114.554 0.140 0.000 2.759 124 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 124 T C 2.361 177.143 174.700 0.138 0.000 1.042 124 T CA 1.648 63.844 62.100 0.159 0.000 1.140 124 T CB -0.430 68.567 68.868 0.215 0.000 0.864 124 T HN 0.603 nan 8.240 nan 0.000 0.455 125 S N 0.827 116.609 115.700 0.137 0.000 2.489 125 S HA 0.061 4.531 4.470 -0.000 0.000 0.228 125 S C 1.867 176.592 174.600 0.208 0.000 0.995 125 S CA 0.241 58.530 58.200 0.150 0.000 0.934 125 S CB -0.356 62.914 63.200 0.117 0.000 0.771 125 S HN 0.301 nan 8.310 nan 0.000 0.522 126 L N 1.241 122.588 121.223 0.206 0.000 2.341 126 L HA 0.399 4.739 4.340 -0.000 0.000 0.214 126 L C 0.194 177.092 176.870 0.047 0.000 1.115 126 L CA 0.312 55.222 54.840 0.117 0.000 0.820 126 L CB -0.501 41.581 42.059 0.040 0.000 0.944 126 L HN 0.209 nan 8.230 nan 0.000 0.452 127 I N 1.308 121.918 120.570 0.066 0.000 2.845 127 I HA -0.153 4.016 4.170 -0.000 0.000 0.296 127 I C 0.513 176.653 176.117 0.038 0.000 1.216 127 I CA 0.347 61.675 61.300 0.047 0.000 1.438 127 I CB -0.828 37.212 38.000 0.067 0.000 1.342 127 I HN 0.325 nan 8.210 nan 0.000 0.577 128 N N 4.359 123.070 118.700 0.018 0.000 2.468 128 N HA 0.429 5.169 4.740 -0.000 0.000 0.265 128 N C -0.416 175.105 175.510 0.019 0.000 1.199 128 N CA -0.104 52.954 53.050 0.013 0.000 0.928 128 N CB 0.646 39.133 38.487 -0.001 0.000 1.059 128 N HN 0.791 nan 8.380 nan 0.000 0.467 129 A N 1.680 124.515 122.820 0.025 0.000 2.582 129 A HA 0.235 4.555 4.320 -0.000 0.000 0.297 129 A C -0.004 177.597 177.584 0.027 0.000 1.059 129 A CA -0.695 51.358 52.037 0.026 0.000 0.705 129 A CB 1.126 20.151 19.000 0.043 0.000 1.279 129 A HN 0.556 nan 8.150 nan 0.000 0.404 130 E N 0.546 120.759 120.200 0.021 0.000 2.318 130 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 130 E C 0.194 176.810 176.600 0.026 0.000 0.998 130 E CA 1.509 57.921 56.400 0.020 0.000 0.859 130 E CB 0.059 29.766 29.700 0.012 0.000 0.812 130 E HN 0.792 nan 8.360 nan 0.000 0.492 131 N N -2.560 116.159 118.700 0.032 0.000 3.020 131 N HA 0.027 4.766 4.740 -0.000 0.000 0.248 131 N C 0.221 175.762 175.510 0.051 0.000 1.480 131 N CA -0.419 52.653 53.050 0.037 0.000 0.874 131 N CB 1.223 39.728 38.487 0.031 0.000 1.433 131 N HN -0.228 nan 8.380 nan 0.000 0.530 132 V N -0.129 119.817 119.914 0.053 0.000 2.427 132 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 132 V C 1.465 177.625 176.094 0.111 0.000 1.051 132 V CA 1.932 64.273 62.300 0.069 0.000 1.048 132 V CB -0.675 31.174 31.823 0.044 0.000 0.666 132 V HN 0.650 nan 8.190 nan 0.000 0.456 133 E N -0.336 119.924 120.200 0.099 0.000 2.150 133 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 133 E C 2.067 178.741 176.600 0.123 0.000 0.985 133 E CA 1.522 58.006 56.400 0.140 0.000 0.814 133 E CB -0.305 29.455 29.700 0.101 0.000 0.752 133 E HN 0.805 nan 8.360 nan 0.000 0.466 134 Q N 0.828 120.671 119.800 0.070 0.000 2.079 134 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 134 Q C 2.315 178.340 176.000 0.043 0.000 0.974 134 Q CA 1.146 56.969 55.803 0.032 0.000 0.840 134 Q CB 0.047 28.794 28.738 0.015 0.000 0.898 134 Q HN 0.078 nan 8.270 nan 0.000 0.430 135 R N -0.019 120.532 120.500 0.085 0.000 2.083 135 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 135 R C 2.146 178.541 176.300 0.158 0.000 1.137 135 R CA 1.871 58.035 56.100 0.106 0.000 0.951 135 R CB -0.680 29.692 30.300 0.120 0.000 0.851 135 R HN 0.611 nan 8.270 nan 0.000 0.434 136 W N 1.133 122.437 121.300 0.007 0.000 2.355 136 W HA -0.235 4.425 4.660 -0.001 0.000 0.309 136 W C 1.562 178.083 176.519 0.005 0.000 1.206 136 W CA 0.847 58.193 57.345 0.001 0.000 1.284 136 W CB -0.085 29.370 29.460 -0.009 0.000 1.145 136 W HN 0.214 nan 8.180 nan 0.000 0.502 137 Q N 0.575 120.210 119.800 -0.276 0.000 2.124 137 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 137 Q C 2.189 178.001 176.000 -0.314 0.000 0.977 137 Q CA 1.615 57.168 55.803 -0.416 0.000 0.850 137 Q CB -0.605 28.021 28.738 -0.187 0.000 0.901 137 Q HN 0.489 nan 8.270 nan 0.000 0.429 138 R N -0.071 120.327 120.500 -0.170 0.000 2.075 138 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 138 R C 2.409 178.656 176.300 -0.088 0.000 1.126 138 R CA 0.878 56.923 56.100 -0.092 0.000 0.963 138 R CB -0.230 30.043 30.300 -0.044 0.000 0.858 138 R HN 0.243 nan 8.270 nan 0.000 0.435 139 I N 0.583 121.075 120.570 -0.129 0.000 2.252 139 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 139 I C 2.317 178.267 176.117 -0.278 0.000 1.102 139 I CA 0.699 61.932 61.300 -0.112 0.000 1.385 139 I CB -0.206 37.819 38.000 0.043 0.000 1.064 139 I HN 0.122 nan 8.210 nan 0.000 0.414 140 L N 0.665 121.482 121.223 -0.676 0.000 2.042 140 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 140 L C 2.602 179.278 176.870 -0.323 0.000 1.076 140 L CA 2.131 56.545 54.840 -0.709 0.000 0.749 140 L CB -0.898 40.466 42.059 -1.157 0.000 0.893 140 L HN 0.276 nan 8.230 nan 0.000 0.432 141 H N -1.204 117.674 119.070 -0.321 0.000 2.319 141 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 141 H C 2.082 177.323 175.328 -0.145 0.000 1.092 141 H CA 2.400 58.329 56.048 -0.198 0.000 1.302 141 H CB -0.179 29.486 29.762 -0.161 0.000 1.373 141 H HN 0.365 nan 8.280 nan 0.000 0.497 142 I N 0.652 121.147 120.570 -0.125 0.000 2.315 142 I HA -0.236 3.933 4.170 -0.000 0.000 0.248 142 I C 2.205 178.229 176.117 -0.155 0.000 1.117 142 I CA 1.341 62.557 61.300 -0.139 0.000 1.404 142 I CB -0.449 37.529 38.000 -0.038 0.000 1.071 142 I HN 0.432 nan 8.210 nan 0.000 0.419 143 Q N -0.464 119.252 119.800 -0.140 0.000 2.050 143 Q HA -0.282 4.058 4.340 -0.000 0.000 0.202 143 Q C 2.236 178.149 176.000 -0.145 0.000 0.980 143 Q CA 1.867 57.600 55.803 -0.116 0.000 0.840 143 Q CB -0.280 28.401 28.738 -0.095 0.000 0.898 143 Q HN 0.614 nan 8.270 nan 0.000 0.424 144 Q N -0.034 119.654 119.800 -0.188 0.000 2.124 144 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 144 Q C 2.188 178.064 176.000 -0.207 0.000 0.977 144 Q CA 0.948 56.638 55.803 -0.188 0.000 0.850 144 Q CB 0.060 28.682 28.738 -0.193 0.000 0.901 144 Q HN 0.324 nan 8.270 nan 0.000 0.429 145 Q N 0.152 119.784 119.800 -0.280 0.000 2.167 145 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 145 Q C 2.099 178.006 176.000 -0.156 0.000 0.970 145 Q CA 1.025 56.680 55.803 -0.247 0.000 0.855 145 Q CB 0.057 28.606 28.738 -0.314 0.000 0.911 145 Q HN 0.437 nan 8.270 nan 0.000 0.438 146 L N -0.956 120.186 121.223 -0.134 0.000 2.162 146 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 146 L C 2.054 178.874 176.870 -0.084 0.000 1.086 146 L CA 1.046 55.831 54.840 -0.091 0.000 0.778 146 L CB -0.147 41.870 42.059 -0.070 0.000 0.928 146 L HN 0.066 nan 8.230 nan 0.000 0.446 147 A N -1.197 121.566 122.820 -0.094 0.000 2.127 147 A HA 0.560 4.880 4.320 -0.000 0.000 0.204 147 A C 0.848 178.373 177.584 -0.097 0.000 1.243 147 A CA 0.609 52.594 52.037 -0.086 0.000 0.887 147 A CB 0.663 19.611 19.000 -0.086 0.000 0.933 147 A HN 0.336 nan 8.150 nan 0.000 0.479 148 G N 0.013 108.747 108.800 -0.110 0.000 2.301 148 G HA2 0.258 4.218 3.960 -0.000 0.000 0.290 148 G HA3 0.258 4.218 3.960 -0.000 0.000 0.290 148 G C 0.061 174.894 174.900 -0.111 0.000 1.669 148 G CA 0.132 45.168 45.100 -0.107 0.000 0.945 148 G HN 0.364 nan 8.290 nan 0.000 0.710 149 E N 0.544 120.683 120.200 -0.101 0.000 2.160 149 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 149 E C 1.758 178.306 176.600 -0.086 0.000 0.991 149 E CA 1.457 57.801 56.400 -0.093 0.000 0.810 149 E CB 0.046 29.701 29.700 -0.075 0.000 0.742 149 E HN 0.605 nan 8.360 nan 0.000 0.466 150 Q N 1.158 120.906 119.800 -0.086 0.000 2.369 150 Q HA -0.005 4.335 4.340 -0.000 0.000 0.206 150 Q C 0.151 176.094 176.000 -0.096 0.000 0.963 150 Q CA 0.205 55.958 55.803 -0.085 0.000 0.894 150 Q CB 0.334 29.019 28.738 -0.089 0.000 0.965 150 Q HN 0.132 nan 8.270 nan 0.000 0.475 151 V N 1.602 121.452 119.914 -0.107 0.000 2.540 151 V HA 0.271 4.391 4.120 -0.000 0.000 0.297 151 V C 0.141 176.186 176.094 -0.080 0.000 1.024 151 V CA 0.547 62.781 62.300 -0.112 0.000 1.105 151 V CB 0.485 32.238 31.823 -0.117 0.000 0.938 151 V HN 0.342 nan 8.190 nan 0.000 0.482 152 A N 4.866 127.650 122.820 -0.061 0.000 2.612 152 A HA 0.713 5.033 4.320 -0.000 0.000 0.293 152 A C -1.045 176.545 177.584 0.010 0.000 1.075 152 A CA -0.810 51.219 52.037 -0.013 0.000 0.680 152 A CB 1.170 20.155 19.000 -0.025 0.000 1.279 152 A HN 0.806 nan 8.150 nan 0.000 0.411 153 L N 1.425 122.703 121.223 0.092 0.000 2.462 153 L HA 0.411 4.750 4.340 -0.000 0.000 0.272 153 L C 0.794 177.634 176.870 -0.049 0.000 1.166 153 L CA 0.628 55.502 54.840 0.057 0.000 0.880 153 L CB 0.993 43.133 42.059 0.136 0.000 1.142 153 L HN 0.729 nan 8.230 nan 0.000 0.473 154 S N 3.262 118.882 115.700 -0.133 0.000 2.448 154 S HA 0.127 4.597 4.470 -0.000 0.000 0.279 154 S C 0.870 175.358 174.600 -0.187 0.000 1.195 154 S CA -0.681 57.407 58.200 -0.187 0.000 1.051 154 S CB 0.267 63.262 63.200 -0.342 0.000 0.948 154 S HN 0.798 nan 8.310 nan 0.000 0.493 155 D N 3.753 124.078 120.400 -0.125 0.000 2.123 155 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 155 D C 1.659 177.882 176.300 -0.129 0.000 0.992 155 D CA 1.395 55.327 54.000 -0.112 0.000 0.833 155 D CB -0.073 40.688 40.800 -0.065 0.000 0.954 155 D HN 0.885 nan 8.370 nan 0.000 0.455 156 E N 0.430 120.549 120.200 -0.135 0.000 2.047 156 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 156 E C 2.129 178.602 176.600 -0.211 0.000 0.987 156 E CA 0.776 57.105 56.400 -0.119 0.000 0.799 156 E CB 0.170 29.854 29.700 -0.026 0.000 0.752 156 E HN 0.004 nan 8.360 nan 0.000 0.449 157 V N 2.180 121.843 119.914 -0.418 0.000 2.255 157 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 157 V C 2.497 178.445 176.094 -0.242 0.000 1.051 157 V CA 2.162 64.210 62.300 -0.420 0.000 1.018 157 V CB -0.922 30.554 31.823 -0.577 0.000 0.641 157 V HN 0.460 nan 8.190 nan 0.000 0.445 158 N N -0.325 118.235 118.700 -0.233 0.000 2.104 158 N HA -0.279 4.461 4.740 -0.000 0.000 0.190 158 N C 2.056 177.473 175.510 -0.155 0.000 1.024 158 N CA 1.734 54.661 53.050 -0.205 0.000 0.853 158 N CB -0.092 38.253 38.487 -0.238 0.000 1.008 158 N HN 0.483 nan 8.380 nan 0.000 0.424 159 Q N 0.786 120.509 119.800 -0.128 0.000 2.079 159 Q HA -0.051 4.288 4.340 -0.000 0.000 0.200 159 Q C 1.917 177.875 176.000 -0.070 0.000 0.974 159 Q CA 1.280 57.031 55.803 -0.088 0.000 0.840 159 Q CB -0.193 28.507 28.738 -0.064 0.000 0.898 159 Q HN 0.327 nan 8.270 nan 0.000 0.430 160 S N 1.004 116.664 115.700 -0.068 0.000 2.383 160 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 160 S C 1.676 176.252 174.600 -0.039 0.000 1.026 160 S CA 0.960 59.135 58.200 -0.041 0.000 0.981 160 S CB -0.047 63.132 63.200 -0.035 0.000 0.818 160 S HN 0.390 nan 8.310 nan 0.000 0.472 161 E N 1.083 121.251 120.200 -0.054 0.000 2.072 161 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 161 E C 2.186 178.736 176.600 -0.083 0.000 0.982 161 E CA 0.657 57.042 56.400 -0.024 0.000 0.803 161 E CB -0.229 29.449 29.700 -0.037 0.000 0.755 161 E HN 0.485 nan 8.360 nan 0.000 0.453 162 Q N -0.044 119.694 119.800 -0.104 0.000 2.226 162 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 162 Q C 1.899 177.819 176.000 -0.133 0.000 0.975 162 Q CA 1.633 57.368 55.803 -0.113 0.000 0.866 162 Q CB -0.211 28.465 28.738 -0.104 0.000 0.915 162 Q HN 0.363 nan 8.270 nan 0.000 0.440 163 T N -3.325 111.154 114.554 -0.124 0.000 3.069 163 T HA 0.083 4.433 4.350 -0.000 0.000 0.252 163 T C 1.334 175.869 174.700 -0.275 0.000 1.053 163 T CA 0.697 62.726 62.100 -0.118 0.000 0.964 163 T CB 0.107 68.967 68.868 -0.014 0.000 1.005 163 T HN 0.244 nan 8.240 nan 0.000 0.532 164 T N -0.886 113.429 114.554 -0.399 0.000 3.058 164 T HA 0.161 4.511 4.350 -0.000 0.000 0.278 164 T C 0.824 175.103 174.700 -0.702 0.000 0.974 164 T CA -0.383 61.407 62.100 -0.518 0.000 0.893 164 T CB -0.878 67.954 68.868 -0.059 0.000 1.138 164 T HN 0.624 nan 8.240 nan 0.000 0.529 165 N N 0.635 118.956 118.700 -0.631 0.000 2.466 165 N HA 0.157 4.896 4.740 -0.000 0.000 0.251 165 N C 0.506 175.894 175.510 -0.203 0.000 1.164 165 N CA -0.594 52.283 53.050 -0.290 0.000 0.888 165 N CB -0.446 37.968 38.487 -0.122 0.000 1.177 165 N HN 0.074 nan 8.380 nan 0.000 0.498 166 F N 0.711 120.716 119.950 0.092 0.000 2.120 166 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 166 F C 2.513 178.363 175.800 0.084 0.000 1.095 166 F CA 1.220 59.271 58.000 0.084 0.000 1.249 166 F CB -1.003 38.044 39.000 0.078 0.000 0.995 166 F HN 0.382 nan 8.300 nan 0.000 0.480 167 H N -0.182 118.992 119.070 0.173 0.000 2.389 167 H HA -0.058 4.498 4.556 0.000 0.000 0.299 167 H C 1.918 177.272 175.328 0.043 0.000 1.081 167 H CA 1.883 57.983 56.048 0.088 0.000 1.345 167 H CB -0.310 29.472 29.762 0.032 0.000 1.393 167 H HN 0.293 nan 8.280 nan 0.000 0.520 168 N N -0.352 118.433 118.700 0.142 0.000 2.188 168 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 168 N C 1.748 177.260 175.510 0.003 0.000 1.018 168 N CA 0.662 53.749 53.050 0.062 0.000 0.858 168 N CB 0.084 38.628 38.487 0.094 0.000 0.989 168 N HN 0.356 nan 8.380 nan 0.000 0.426 169 R N 0.981 121.506 120.500 0.042 0.000 2.083 169 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 169 R C 2.384 178.744 176.300 0.099 0.000 1.137 169 R CA 1.293 57.425 56.100 0.053 0.000 0.951 169 R CB -0.422 29.981 30.300 0.172 0.000 0.851 169 R HN 0.192 nan 8.270 nan 0.000 0.434 170 A N 1.655 124.525 122.820 0.083 0.000 1.892 170 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 170 A C 2.230 179.815 177.584 0.003 0.000 1.188 170 A CA 1.490 53.554 52.037 0.046 0.000 0.631 170 A CB -0.627 18.292 19.000 -0.135 0.000 0.822 170 A HN 0.209 nan 8.150 nan 0.000 0.447 171 I N -0.330 120.184 120.570 -0.094 0.000 2.208 171 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 171 I C 2.977 179.063 176.117 -0.051 0.000 1.097 171 I CA 1.038 62.294 61.300 -0.072 0.000 1.363 171 I CB -0.359 37.593 38.000 -0.080 0.000 1.051 171 I HN 0.385 nan 8.210 nan 0.000 0.413 172 A N 0.238 122.994 122.820 -0.106 0.000 1.908 172 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 172 A C 2.013 179.484 177.584 -0.188 0.000 1.181 172 A CA 1.597 53.509 52.037 -0.207 0.000 0.627 172 A CB -1.143 17.644 19.000 -0.354 0.000 0.818 172 A HN 0.570 nan 8.150 nan 0.000 0.445 173 W N -0.155 121.144 121.300 -0.002 0.000 2.388 173 W HA -0.015 4.645 4.660 -0.001 0.000 0.294 173 W C 2.084 178.638 176.519 0.059 0.000 1.212 173 W CA 0.610 57.969 57.345 0.025 0.000 1.271 173 W CB -0.300 29.151 29.460 -0.015 0.000 1.126 173 W HN 0.208 nan 8.180 nan 0.000 0.535 174 L N -0.206 121.152 121.223 0.224 0.000 2.017 174 L HA -0.257 4.082 4.340 -0.000 0.000 0.208 174 L C 2.295 179.242 176.870 0.128 0.000 1.073 174 L CA 1.255 56.179 54.840 0.140 0.000 0.745 174 L CB -1.068 41.030 42.059 0.065 0.000 0.894 174 L HN 0.063 nan 8.230 nan 0.000 0.432 175 L N -1.618 119.658 121.223 0.089 0.000 2.012 175 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 175 L C 2.611 179.517 176.870 0.060 0.000 1.073 175 L CA 1.525 56.406 54.840 0.068 0.000 0.748 175 L CB -0.748 41.311 42.059 -0.001 0.000 0.891 175 L HN 0.162 nan 8.230 nan 0.000 0.431 176 Y N 0.043 120.326 120.300 -0.030 0.000 2.128 176 Y HA -0.350 4.200 4.550 -0.000 0.000 0.284 176 Y C 3.033 178.961 175.900 0.046 0.000 1.154 176 Y CA 1.923 60.009 58.100 -0.022 0.000 1.149 176 Y CB -0.246 38.218 38.460 0.007 0.000 0.976 176 Y HN 0.137 nan 8.280 nan 0.000 0.505 177 S N -0.311 115.543 115.700 0.258 0.000 2.383 177 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 177 S C 2.005 176.628 174.600 0.038 0.000 1.030 177 S CA 1.221 59.518 58.200 0.162 0.000 1.002 177 S CB -0.672 62.635 63.200 0.178 0.000 0.829 177 S HN 0.561 nan 8.310 nan 0.000 0.467 178 A N -0.573 122.278 122.820 0.050 0.000 2.218 178 A HA 0.511 4.831 4.320 -0.000 0.000 0.209 178 A C 1.628 179.170 177.584 -0.070 0.000 1.168 178 A CA 0.875 52.953 52.037 0.068 0.000 0.804 178 A CB -0.849 18.280 19.000 0.214 0.000 0.834 178 A HN 1.382 nan 8.150 nan 0.000 0.482 179 G N -2.404 106.267 108.800 -0.216 0.000 2.141 179 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.242 179 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.242 179 G C 0.156 174.699 174.900 -0.595 0.000 0.982 179 G CA 0.480 45.341 45.100 -0.399 0.000 0.662 179 G HN 0.510 nan 8.290 nan 0.000 0.527 180 Y N -0.975 119.157 120.300 -0.279 0.000 2.708 180 Y HA 0.680 5.230 4.550 0.001 0.000 0.287 180 Y C 0.696 176.143 175.900 -0.755 0.000 1.145 180 Y CA -0.490 57.394 58.100 -0.361 0.000 1.249 180 Y CB 0.703 39.105 38.460 -0.096 0.000 1.152 180 Y HN 0.273 nan 8.280 nan 0.000 0.532 181 L N -0.821 119.899 121.223 -0.838 0.000 2.408 181 L HA 0.397 4.737 4.340 -0.000 0.000 0.268 181 L C -1.042 175.371 176.870 -0.761 0.000 0.986 181 L CA -0.648 53.772 54.840 -0.699 0.000 0.820 181 L CB 1.191 43.142 42.059 -0.180 0.000 1.303 181 L HN 0.098 nan 8.230 nan 0.000 0.411 182 Y N 2.499 122.814 120.300 0.025 0.000 2.612 182 Y HA 0.385 4.935 4.550 -0.001 0.000 0.250 182 Y C 0.496 176.418 175.900 0.037 0.000 1.175 182 Y CA -0.583 57.522 58.100 0.008 0.000 1.205 182 Y CB 0.345 38.806 38.460 0.002 0.000 1.201 182 Y HN 0.657 nan 8.280 nan 0.000 0.532 183 C N -3.206 116.166 119.300 0.119 0.000 3.335 183 C HA 0.447 4.907 4.460 -0.000 0.000 0.356 183 C C -0.322 174.736 174.990 0.114 0.000 1.570 183 C CA -1.316 57.769 59.018 0.112 0.000 1.271 183 C CB 1.107 28.899 27.740 0.086 0.000 1.873 183 C HN 0.328 nan 8.230 nan 0.000 0.439 184 D N 0.578 121.011 120.400 0.054 0.000 2.525 184 D HA 0.171 4.811 4.640 -0.000 0.000 0.235 184 D C 1.309 177.484 176.300 -0.208 0.000 1.137 184 D CA 0.943 54.904 54.000 -0.066 0.000 0.868 184 D CB 1.573 42.343 40.800 -0.050 0.000 1.180 184 D HN 0.853 nan 8.370 nan 0.000 0.465 185 A N 5.026 127.535 122.820 -0.519 0.000 1.902 185 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 185 A C 2.084 179.337 177.584 -0.552 0.000 1.181 185 A CA 1.084 52.684 52.037 -0.727 0.000 0.623 185 A CB -0.183 17.797 19.000 -1.700 0.000 0.818 185 A HN 0.652 nan 8.150 nan 0.000 0.443 186 M N -0.612 118.719 119.600 -0.447 0.000 2.349 186 M HA -0.020 4.460 4.480 -0.000 0.000 0.266 186 M C 1.899 178.118 176.300 -0.136 0.000 1.076 186 M CA 1.358 56.513 55.300 -0.240 0.000 1.126 186 M CB -1.199 31.333 32.600 -0.113 0.000 1.392 186 M HN 0.738 nan 8.290 nan 0.000 0.440 187 E N 0.656 120.788 120.200 -0.113 0.000 2.058 187 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 187 E C 1.965 178.545 176.600 -0.034 0.000 0.997 187 E CA 1.706 58.075 56.400 -0.052 0.000 0.801 187 E CB 0.053 29.738 29.700 -0.024 0.000 0.746 187 E HN 0.387 nan 8.360 nan 0.000 0.450 188 A N 0.708 123.495 122.820 -0.055 0.000 1.902 188 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 188 A C 2.566 180.158 177.584 0.014 0.000 1.181 188 A CA 1.389 53.420 52.037 -0.009 0.000 0.623 188 A CB -1.255 17.722 19.000 -0.038 0.000 0.818 188 A HN 0.607 nan 8.150 nan 0.000 0.443 189 C N -0.299 118.970 119.300 -0.051 0.000 2.429 189 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 189 C C 2.495 177.500 174.990 0.024 0.000 1.262 189 C CA 1.611 60.626 59.018 -0.006 0.000 1.733 189 C CB -1.103 26.586 27.740 -0.084 0.000 2.010 189 C HN 0.729 nan 8.230 nan 0.000 0.483 190 D N 0.155 120.536 120.400 -0.031 0.000 2.084 190 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 190 D C 2.106 178.351 176.300 -0.092 0.000 0.990 190 D CA 2.004 55.964 54.000 -0.068 0.000 0.826 190 D CB -0.317 40.440 40.800 -0.073 0.000 0.971 190 D HN 0.349 nan 8.370 nan 0.000 0.453 191 V N 0.107 120.004 119.914 -0.029 0.000 2.453 191 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 191 V C 2.246 178.345 176.094 0.009 0.000 1.048 191 V CA 1.548 63.839 62.300 -0.014 0.000 1.049 191 V CB -0.883 31.012 31.823 0.119 0.000 0.672 191 V HN 0.267 nan 8.190 nan 0.000 0.457 192 Y N 1.722 122.014 120.300 -0.014 0.000 2.151 192 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 192 Y C 2.619 178.502 175.900 -0.029 0.000 1.166 192 Y CA 2.397 60.501 58.100 0.006 0.000 1.163 192 Y CB -0.664 37.802 38.460 0.010 0.000 0.974 192 Y HN 0.227 nan 8.280 nan 0.000 0.511 193 T N 0.884 115.311 114.554 -0.212 0.000 2.777 193 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 193 T C 1.904 176.396 174.700 -0.346 0.000 1.040 193 T CA 1.589 63.527 62.100 -0.269 0.000 1.141 193 T CB -0.177 68.610 68.868 -0.134 0.000 0.868 193 T HN 0.352 nan 8.240 nan 0.000 0.444 194 R N 1.260 121.509 120.500 -0.419 0.000 2.083 194 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 194 R C 2.788 178.792 176.300 -0.494 0.000 1.137 194 R CA 1.813 57.500 56.100 -0.687 0.000 0.951 194 R CB -0.434 29.076 30.300 -1.317 0.000 0.851 194 R HN 0.655 nan 8.270 nan 0.000 0.434 195 Q N 0.071 119.734 119.800 -0.229 0.000 2.226 195 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 195 Q C 1.764 177.723 176.000 -0.068 0.000 0.975 195 Q CA 1.632 57.492 55.803 0.095 0.000 0.866 195 Q CB -0.285 28.551 28.738 0.163 0.000 0.915 195 Q HN 0.285 nan 8.270 nan 0.000 0.440 196 C N 0.535 119.686 119.300 -0.250 0.000 2.481 196 C HA 0.137 4.597 4.460 -0.000 0.000 0.275 196 C C 1.983 176.892 174.990 -0.135 0.000 1.419 196 C CA 0.486 59.380 59.018 -0.207 0.000 1.773 196 C CB -0.592 26.962 27.740 -0.309 0.000 1.862 196 C HN 0.531 nan 8.230 nan 0.000 0.530 197 S N 0.285 115.886 115.700 -0.165 0.000 2.557 197 S HA 0.030 4.500 4.470 -0.000 0.000 0.223 197 S C 0.831 175.341 174.600 -0.150 0.000 0.969 197 S CA -0.018 58.072 58.200 -0.184 0.000 0.927 197 S CB -0.111 62.945 63.200 -0.240 0.000 0.806 197 S HN 0.832 nan 8.310 nan 0.000 0.489 198 T N 0.858 115.368 114.554 -0.073 0.000 2.882 198 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 198 T C -0.147 174.478 174.700 -0.126 0.000 1.014 198 T CA -0.605 61.463 62.100 -0.054 0.000 1.049 198 T CB 0.618 69.497 68.868 0.017 0.000 1.001 198 T HN 0.083 nan 8.240 nan 0.000 0.525 199 L N 2.461 123.590 121.223 -0.156 0.000 2.329 199 L HA 0.763 5.103 4.340 -0.000 0.000 0.279 199 L C -0.214 176.471 176.870 -0.309 0.000 1.014 199 L CA -1.166 53.533 54.840 -0.234 0.000 0.814 199 L CB 1.501 43.441 42.059 -0.198 0.000 1.257 199 L HN 0.747 nan 8.230 nan 0.000 0.424 200 L N 0.790 121.700 121.223 -0.522 0.000 2.469 200 L HA 0.671 5.011 4.340 -0.000 0.000 0.256 200 L C -1.210 175.184 176.870 -0.793 0.000 1.006 200 L CA -0.914 53.610 54.840 -0.527 0.000 0.832 200 L CB 2.338 44.154 42.059 -0.405 0.000 1.421 200 L HN 0.621 nan 8.230 nan 0.000 0.410 201 N N -0.693 117.734 118.700 -0.455 0.000 2.491 201 N HA 0.392 5.131 4.740 -0.000 0.000 0.279 201 N C 0.405 175.867 175.510 -0.080 0.000 1.236 201 N CA -0.074 52.806 53.050 -0.284 0.000 0.982 201 N CB 0.691 39.113 38.487 -0.108 0.000 1.194 201 N HN 0.647 nan 8.380 nan 0.000 0.582 202 T N -0.097 114.564 114.554 0.177 0.000 2.821 202 T HA 0.024 4.374 4.350 -0.000 0.000 0.267 202 T C 1.617 176.402 174.700 0.142 0.000 1.046 202 T CA 0.923 63.190 62.100 0.278 0.000 1.139 202 T CB -0.471 68.597 68.868 0.333 0.000 0.871 202 T HN 0.434 nan 8.240 nan 0.000 0.454 203 I N 0.949 121.566 120.570 0.079 0.000 2.226 203 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 203 I C 2.569 178.688 176.117 0.004 0.000 1.100 203 I CA 1.401 62.724 61.300 0.038 0.000 1.374 203 I CB -0.330 37.677 38.000 0.012 0.000 1.057 203 I HN 0.310 nan 8.210 nan 0.000 0.413 204 E N 0.405 120.586 120.200 -0.032 0.000 2.077 204 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 204 E C 2.084 178.660 176.600 -0.039 0.000 0.989 204 E CA 1.067 57.430 56.400 -0.063 0.000 0.800 204 E CB -0.165 29.465 29.700 -0.117 0.000 0.746 204 E HN 0.257 nan 8.360 nan 0.000 0.452 205 L N 1.046 122.263 121.223 -0.009 0.000 2.012 205 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 205 L C 2.180 179.084 176.870 0.056 0.000 1.073 205 L CA 2.129 56.997 54.840 0.047 0.000 0.748 205 L CB -0.766 41.393 42.059 0.168 0.000 0.891 205 L HN 0.064 nan 8.230 nan 0.000 0.431 206 A N -2.067 120.794 122.820 0.068 0.000 2.015 206 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 206 A C 2.210 179.811 177.584 0.028 0.000 1.163 206 A CA 2.009 54.084 52.037 0.063 0.000 0.646 206 A CB -1.004 18.044 19.000 0.081 0.000 0.806 206 A HN 0.525 nan 8.150 nan 0.000 0.448 207 T N 0.159 114.716 114.554 0.004 0.000 2.777 207 T HA -0.112 4.237 4.350 -0.000 0.000 0.266 207 T C 1.829 176.514 174.700 -0.024 0.000 1.040 207 T CA 1.353 63.440 62.100 -0.021 0.000 1.141 207 T CB -0.376 68.465 68.868 -0.045 0.000 0.868 207 T HN 0.361 nan 8.240 nan 0.000 0.444 208 L N 1.864 123.075 121.223 -0.020 0.000 2.013 208 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 208 L C 2.521 179.387 176.870 -0.006 0.000 1.073 208 L CA 2.298 57.127 54.840 -0.018 0.000 0.753 208 L CB -1.288 40.765 42.059 -0.011 0.000 0.890 208 L HN 0.283 nan 8.230 nan 0.000 0.432 209 G N -1.281 107.525 108.800 0.009 0.000 2.418 209 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 209 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 209 G C 1.579 176.479 174.900 -0.000 0.000 1.158 209 G CA 0.911 46.020 45.100 0.014 0.000 0.771 209 G HN 0.703 nan 8.290 nan 0.000 0.545 210 A N 0.149 122.967 122.820 -0.004 0.000 1.930 210 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 210 A C 2.514 180.085 177.584 -0.022 0.000 1.175 210 A CA 2.305 54.334 52.037 -0.013 0.000 0.627 210 A CB -0.828 18.166 19.000 -0.011 0.000 0.815 210 A HN 0.281 nan 8.150 nan 0.000 0.443 211 T N 0.663 115.201 114.554 -0.026 0.000 2.746 211 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 211 T C 1.778 176.465 174.700 -0.021 0.000 1.039 211 T CA 1.562 63.644 62.100 -0.030 0.000 1.142 211 T CB -0.384 68.461 68.868 -0.038 0.000 0.866 211 T HN 0.394 nan 8.240 nan 0.000 0.444 212 L N 0.704 121.917 121.223 -0.016 0.000 2.056 212 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 212 L C 3.079 179.937 176.870 -0.021 0.000 1.078 212 L CA 1.118 55.950 54.840 -0.012 0.000 0.749 212 L CB -0.717 41.339 42.059 -0.006 0.000 0.901 212 L HN 0.212 nan 8.230 nan 0.000 0.433 213 A N 0.238 123.042 122.820 -0.026 0.000 1.978 213 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 213 A C 2.239 179.801 177.584 -0.037 0.000 1.170 213 A CA 1.665 53.677 52.037 -0.041 0.000 0.636 213 A CB -0.584 18.386 19.000 -0.052 0.000 0.810 213 A HN 0.392 nan 8.150 nan 0.000 0.448 214 A N -1.416 121.388 122.820 -0.027 0.000 2.302 214 A HA 0.435 4.755 4.320 -0.000 0.000 0.219 214 A C 1.582 179.157 177.584 -0.015 0.000 1.243 214 A CA 0.958 52.983 52.037 -0.019 0.000 0.856 214 A CB -1.224 17.767 19.000 -0.013 0.000 0.893 214 A HN 1.885 nan 8.150 nan 0.000 0.491 215 G N -1.824 106.966 108.800 -0.018 0.000 2.221 215 G HA2 0.138 4.098 3.960 -0.000 0.000 0.265 215 G HA3 0.138 4.098 3.960 -0.000 0.000 0.265 215 G C 1.328 176.225 174.900 -0.005 0.000 1.041 215 G CA 0.783 45.876 45.100 -0.012 0.000 0.807 215 G HN 2.125 nan 8.290 nan 0.000 0.502 216 G N -3.241 105.555 108.800 -0.007 0.000 2.163 216 G HA2 0.065 4.025 3.960 -0.000 0.000 0.213 216 G HA3 0.065 4.025 3.960 -0.000 0.000 0.213 216 G C 0.195 175.088 174.900 -0.011 0.000 0.991 216 G CA 0.258 45.355 45.100 -0.006 0.000 0.653 216 G HN 1.608 nan 8.290 nan 0.000 0.518 217 V N 1.781 121.688 119.914 -0.012 0.000 2.370 217 V HA 0.453 4.572 4.120 -0.000 0.000 0.279 217 V C 0.500 176.575 176.094 -0.032 0.000 1.029 217 V CA -1.206 61.086 62.300 -0.014 0.000 0.870 217 V CB 1.630 33.454 31.823 0.002 0.000 0.984 217 V HN 0.382 nan 8.190 nan 0.000 0.451 218 N N 8.120 126.789 118.700 -0.053 0.000 2.427 218 N HA 0.116 4.856 4.740 -0.000 0.000 0.269 218 N C -1.303 174.132 175.510 -0.124 0.000 1.235 218 N CA -1.484 51.514 53.050 -0.086 0.000 0.934 218 N CB 1.712 40.137 38.487 -0.103 0.000 1.121 218 N HN 0.354 nan 8.380 nan 0.000 0.480 219 P HA -0.050 nan 4.420 nan 0.000 0.229 219 P C 1.233 178.351 177.300 -0.303 0.000 1.160 219 P CA 0.758 63.782 63.100 -0.126 0.000 0.777 219 P CB 0.498 32.168 31.700 -0.050 0.000 0.814 220 L N -0.186 120.860 121.223 -0.295 0.000 2.249 220 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 220 L C 2.425 178.991 176.870 -0.507 0.000 1.090 220 L CA 1.892 56.527 54.840 -0.342 0.000 0.802 220 L CB -1.326 40.627 42.059 -0.178 0.000 0.947 220 L HN 0.069 nan 8.230 nan 0.000 0.453 221 T N -5.415 108.892 114.554 -0.413 0.000 3.060 221 T HA 0.013 4.363 4.350 -0.000 0.000 0.249 221 T C 0.683 175.229 174.700 -0.256 0.000 1.079 221 T CA -0.168 61.760 62.100 -0.287 0.000 1.013 221 T CB -0.111 68.673 68.868 -0.141 0.000 0.975 221 T HN 0.352 nan 8.240 nan 0.000 0.518 222 H N 1.049 120.105 119.070 -0.023 0.000 2.862 222 H HA -0.100 4.455 4.556 -0.000 0.000 0.290 222 H C -0.597 174.721 175.328 -0.017 0.000 1.211 222 H CA 0.895 56.932 56.048 -0.018 0.000 1.140 222 H CB -2.120 27.633 29.762 -0.015 0.000 1.341 222 H HN 0.579 nan 8.280 nan 0.000 0.392 223 K N 1.123 121.528 120.400 0.008 0.000 2.244 223 K HA 0.438 4.758 4.320 -0.000 0.000 0.260 223 K C 0.628 177.225 176.600 -0.006 0.000 0.951 223 K CA -0.859 55.431 56.287 0.004 0.000 0.826 223 K CB 2.433 34.923 32.500 -0.017 0.000 1.108 223 K HN 0.074 nan 8.250 nan 0.000 0.433 224 R N 2.579 123.082 120.500 0.005 0.000 2.351 224 R HA 0.048 4.388 4.340 -0.000 0.000 0.318 224 R C 0.376 176.673 176.300 -0.004 0.000 1.055 224 R CA -0.035 56.066 56.100 0.001 0.000 0.968 224 R CB 0.325 30.630 30.300 0.008 0.000 0.974 224 R HN 0.498 nan 8.270 nan 0.000 0.439 225 V N 5.581 125.487 119.914 -0.014 0.000 2.795 225 V HA 0.090 4.210 4.120 -0.000 0.000 0.243 225 V C 0.699 176.790 176.094 -0.004 0.000 1.069 225 V CA 0.659 62.947 62.300 -0.019 0.000 1.089 225 V CB -0.117 31.679 31.823 -0.046 0.000 0.756 225 V HN 0.592 nan 8.190 nan 0.000 0.471 226 L N 0.064 121.287 121.223 -0.000 0.000 2.341 226 L HA 0.495 4.835 4.340 -0.000 0.000 0.267 226 L C -0.471 176.409 176.870 0.015 0.000 1.009 226 L CA -0.660 54.187 54.840 0.010 0.000 0.819 226 L CB 1.832 43.899 42.059 0.013 0.000 1.323 226 L HN 0.114 nan 8.230 nan 0.000 0.425 227 Q N 0.794 120.607 119.800 0.022 0.000 2.311 227 Q HA 0.145 4.485 4.340 -0.000 0.000 0.272 227 Q C 0.947 176.967 176.000 0.033 0.000 1.012 227 Q CA 0.212 56.030 55.803 0.026 0.000 0.891 227 Q CB 1.344 30.101 28.738 0.031 0.000 1.201 227 Q HN 0.806 nan 8.270 nan 0.000 0.391 228 A N 3.513 126.348 122.820 0.025 0.000 1.948 228 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 228 A C 1.295 178.897 177.584 0.030 0.000 1.177 228 A CA 1.891 53.939 52.037 0.019 0.000 0.636 228 A CB -0.227 18.778 19.000 0.009 0.000 0.815 228 A HN 0.781 nan 8.150 nan 0.000 0.449 229 D N -0.085 120.345 120.400 0.049 0.000 2.263 229 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 229 D C 1.392 177.796 176.300 0.173 0.000 0.971 229 D CA 0.846 54.895 54.000 0.081 0.000 0.867 229 D CB -0.256 40.603 40.800 0.098 0.000 0.929 229 D HN 0.396 nan 8.370 nan 0.000 0.492 230 N N -0.245 118.557 118.700 0.170 0.000 2.416 230 N HA -0.052 4.688 4.740 -0.000 0.000 0.177 230 N C 1.898 177.542 175.510 0.224 0.000 1.036 230 N CA 0.145 53.354 53.050 0.265 0.000 0.901 230 N CB 0.114 38.680 38.487 0.132 0.000 0.976 230 N HN 0.074 nan 8.380 nan 0.000 0.444 231 V N 2.027 121.997 119.914 0.093 0.000 2.343 231 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 231 V C -0.722 175.373 176.094 0.001 0.000 1.051 231 V CA 1.584 63.910 62.300 0.044 0.000 1.036 231 V CB -1.388 30.442 31.823 0.010 0.000 0.654 231 V HN 0.188 nan 8.190 nan 0.000 0.451 232 P HA -0.157 nan 4.420 nan 0.000 0.218 232 P C 1.231 178.429 177.300 -0.171 0.000 1.148 232 P CA 1.497 64.490 63.100 -0.179 0.000 0.822 232 P CB -0.118 31.398 31.700 -0.308 0.000 0.784 233 Y N -1.076 119.227 120.300 0.004 0.000 2.242 233 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 233 Y C 2.309 178.213 175.900 0.007 0.000 1.137 233 Y CA 0.821 58.925 58.100 0.007 0.000 1.181 233 Y CB -1.213 37.251 38.460 0.006 0.000 0.989 233 Y HN -0.097 nan 8.280 nan 0.000 0.527 234 I N -0.347 120.316 120.570 0.155 0.000 2.142 234 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 234 I C 2.084 178.232 176.117 0.052 0.000 1.078 234 I CA 1.405 62.758 61.300 0.088 0.000 1.343 234 I CB -0.604 37.434 38.000 0.064 0.000 1.046 234 I HN 0.178 nan 8.210 nan 0.000 0.405 235 L N 0.579 121.820 121.223 0.030 0.000 2.079 235 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 235 L C 2.866 179.750 176.870 0.023 0.000 1.081 235 L CA 1.317 56.165 54.840 0.014 0.000 0.752 235 L CB -0.896 41.157 42.059 -0.011 0.000 0.896 235 L HN 0.260 nan 8.230 nan 0.000 0.433 236 A N -0.202 122.632 122.820 0.024 0.000 1.902 236 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 236 A C 2.244 179.860 177.584 0.053 0.000 1.181 236 A CA 1.356 53.417 52.037 0.040 0.000 0.623 236 A CB -0.330 18.692 19.000 0.038 0.000 0.818 236 A HN 0.373 nan 8.150 nan 0.000 0.443 237 E N -0.354 119.880 120.200 0.057 0.000 2.077 237 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 237 E C 2.066 178.675 176.600 0.015 0.000 0.989 237 E CA 1.414 57.838 56.400 0.040 0.000 0.800 237 E CB -0.395 29.331 29.700 0.044 0.000 0.746 237 E HN 0.726 nan 8.360 nan 0.000 0.452 238 M N -0.162 119.446 119.600 0.014 0.000 2.117 238 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 238 M C 2.434 178.743 176.300 0.015 0.000 1.065 238 M CA 1.196 56.491 55.300 -0.010 0.000 1.114 238 M CB -0.240 32.359 32.600 -0.001 0.000 1.361 238 M HN 0.054 nan 8.290 nan 0.000 0.408 239 M N 0.175 119.810 119.600 0.059 0.000 2.149 239 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 239 M C 1.910 178.273 176.300 0.105 0.000 1.064 239 M CA 1.711 57.081 55.300 0.117 0.000 1.102 239 M CB -0.100 32.581 32.600 0.136 0.000 1.369 239 M HN 0.151 nan 8.290 nan 0.000 0.408 240 M N -1.412 118.227 119.600 0.064 0.000 2.254 240 M HA -0.013 4.467 4.480 -0.000 0.000 0.265 240 M C 1.422 177.732 176.300 0.017 0.000 1.066 240 M CA 1.350 56.680 55.300 0.050 0.000 1.123 240 M CB -0.826 31.796 32.600 0.037 0.000 1.388 240 M HN 0.276 nan 8.290 nan 0.000 0.425 241 E N -1.380 118.801 120.200 -0.031 0.000 2.712 241 E HA 0.227 4.577 4.350 -0.000 0.000 0.221 241 E C 1.426 177.863 176.600 -0.272 0.000 0.943 241 E CA 0.480 56.817 56.400 -0.104 0.000 1.259 241 E CB -0.209 29.444 29.700 -0.079 0.000 1.167 241 E HN 0.285 nan 8.360 nan 0.000 0.569 242 G N 0.341 109.002 108.800 -0.232 0.000 2.443 242 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.219 242 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.219 242 G C 0.837 175.449 174.900 -0.480 0.000 1.131 242 G CA 0.587 45.490 45.100 -0.329 0.000 0.775 242 G HN 0.215 nan 8.290 nan 0.000 0.547 243 L N -0.307 120.692 121.223 -0.374 0.000 3.017 243 L HA 0.432 4.772 4.340 -0.000 0.000 0.255 243 L C 0.053 176.893 176.870 -0.050 0.000 1.247 243 L CA -0.590 54.099 54.840 -0.251 0.000 1.038 243 L CB -0.582 41.327 42.059 -0.249 0.000 1.380 243 L HN 0.255 nan 8.230 nan 0.000 0.548 244 Y N -1.089 119.216 120.300 0.009 0.000 2.896 244 Y HA -0.395 4.155 4.550 -0.000 0.000 0.466 244 Y C 1.956 177.886 175.900 0.049 0.000 1.197 244 Y CA 1.159 59.288 58.100 0.047 0.000 2.513 244 Y CB -1.767 36.737 38.460 0.072 0.000 1.232 244 Y HN 0.089 nan 8.280 nan 0.000 0.632 245 G N 0.145 109.088 108.800 0.239 0.000 2.776 245 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.209 245 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.209 245 G C 0.980 175.945 174.900 0.109 0.000 1.145 245 G CA 0.652 45.836 45.100 0.140 0.000 0.791 245 G HN 0.358 nan 8.290 nan 0.000 0.530 246 R N 0.421 120.994 120.500 0.120 0.000 2.507 246 R HA 0.214 4.554 4.340 -0.000 0.000 0.298 246 R C 1.684 178.070 176.300 0.143 0.000 0.999 246 R CA 0.044 56.215 56.100 0.118 0.000 1.082 246 R CB 0.261 30.634 30.300 0.121 0.000 1.246 246 R HN 0.189 nan 8.270 nan 0.000 0.553 247 S N 0.701 116.466 115.700 0.108 0.000 2.368 247 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 247 S C 2.000 176.723 174.600 0.205 0.000 1.030 247 S CA 1.599 59.877 58.200 0.131 0.000 0.999 247 S CB -0.145 63.088 63.200 0.055 0.000 0.844 247 S HN 0.592 nan 8.310 nan 0.000 0.459 248 G N 2.123 111.008 108.800 0.142 0.000 2.421 248 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.216 248 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.216 248 G C 1.055 176.049 174.900 0.157 0.000 1.171 248 G CA 1.013 46.189 45.100 0.127 0.000 0.775 248 G HN 0.407 nan 8.290 nan 0.000 0.543 249 D N -0.355 120.128 120.400 0.138 0.000 2.123 249 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 249 D C 1.917 178.375 176.300 0.262 0.000 0.992 249 D CA 0.776 54.866 54.000 0.151 0.000 0.833 249 D CB -0.340 40.533 40.800 0.123 0.000 0.954 249 D HN 0.524 nan 8.370 nan 0.000 0.455 250 W N 1.908 123.266 121.300 0.097 0.000 2.358 250 W HA -0.124 4.536 4.660 -0.000 0.000 0.303 250 W C 2.192 178.797 176.519 0.144 0.000 1.208 250 W CA 1.631 59.037 57.345 0.100 0.000 1.274 250 W CB -0.082 29.419 29.460 0.068 0.000 1.138 250 W HN -0.063 nan 8.180 nan 0.000 0.515 251 A N -0.388 122.623 122.820 0.319 0.000 1.933 251 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 251 A C 1.794 179.512 177.584 0.223 0.000 1.175 251 A CA 1.630 53.845 52.037 0.295 0.000 0.628 251 A CB -1.551 17.648 19.000 0.330 0.000 0.814 251 A HN 0.482 nan 8.150 nan 0.000 0.444 252 Y N 0.152 120.475 120.300 0.037 0.000 2.163 252 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 252 Y C 2.552 178.428 175.900 -0.040 0.000 1.136 252 Y CA 2.058 60.149 58.100 -0.015 0.000 1.147 252 Y CB 0.004 38.458 38.460 -0.010 0.000 0.987 252 Y HN 0.147 nan 8.280 nan 0.000 0.509 253 R N -1.121 119.418 120.500 0.065 0.000 2.112 253 R HA 0.049 4.389 4.340 -0.000 0.000 0.216 253 R C 1.911 178.078 176.300 -0.221 0.000 1.080 253 R CA 1.344 57.396 56.100 -0.079 0.000 0.996 253 R CB -0.407 29.876 30.300 -0.029 0.000 0.902 253 R HN 0.330 nan 8.270 nan 0.000 0.449 254 V N -1.327 118.358 119.914 -0.383 0.000 2.908 254 V HA 0.221 4.341 4.120 -0.000 0.000 0.240 254 V C 1.174 177.097 176.094 -0.286 0.000 1.117 254 V CA 0.855 62.843 62.300 -0.521 0.000 1.133 254 V CB -0.123 30.945 31.823 -1.257 0.000 0.857 254 V HN 0.491 nan 8.190 nan 0.000 0.478 255 G N 1.295 109.993 108.800 -0.169 0.000 2.198 255 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 255 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 255 G C -0.221 174.618 174.900 -0.101 0.000 1.042 255 G CA 0.578 45.695 45.100 0.028 0.000 0.791 255 G HN 0.429 nan 8.290 nan 0.000 0.502 256 L N 0.205 121.411 121.223 -0.029 0.000 2.386 256 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 256 L C -2.099 174.931 176.870 0.267 0.000 0.993 256 L CA -2.642 52.238 54.840 0.065 0.000 0.819 256 L CB 2.529 44.647 42.059 0.098 0.000 1.294 256 L HN -0.147 nan 8.230 nan 0.000 0.414 257 P HA 0.116 nan 4.420 nan 0.000 0.264 257 P C -0.368 177.040 177.300 0.180 0.000 1.193 257 P CA 0.187 63.383 63.100 0.159 0.000 0.763 257 P CB 0.893 32.630 31.700 0.062 0.000 0.810 258 G N 1.570 110.431 108.800 0.101 0.000 2.680 258 G HA2 0.684 4.644 3.960 -0.000 0.000 0.290 258 G HA3 0.684 4.644 3.960 -0.000 0.000 0.290 258 G C -1.505 173.280 174.900 -0.191 0.000 1.355 258 G CA -0.691 44.359 45.100 -0.083 0.000 0.903 258 G HN 0.455 nan 8.290 nan 0.000 0.474 259 K N -0.370 119.898 120.400 -0.221 0.000 2.543 259 K HA 0.582 4.902 4.320 -0.000 0.000 0.255 259 K C -0.300 176.202 176.600 -0.163 0.000 0.934 259 K CA -0.453 55.722 56.287 -0.186 0.000 0.810 259 K CB 1.767 34.218 32.500 -0.082 0.000 1.315 259 K HN 0.869 nan 8.250 nan 0.000 0.433 260 S N 1.136 116.757 115.700 -0.131 0.000 2.681 260 S HA 0.938 5.408 4.470 -0.000 0.000 0.299 260 S C 0.016 174.672 174.600 0.092 0.000 1.113 260 S CA -0.413 57.771 58.200 -0.026 0.000 1.013 260 S CB 1.726 64.919 63.200 -0.010 0.000 1.076 260 S HN 0.770 nan 8.310 nan 0.000 0.534 261 G N -0.671 108.188 108.800 0.099 0.000 2.690 261 G HA2 0.515 4.475 3.960 -0.000 0.000 0.293 261 G HA3 0.515 4.475 3.960 -0.000 0.000 0.293 261 G C 0.241 175.195 174.900 0.089 0.000 1.399 261 G CA -0.328 44.846 45.100 0.124 0.000 0.890 261 G HN 1.500 nan 8.290 nan 0.000 0.485 262 V N -0.735 119.222 119.914 0.071 0.000 3.573 262 V HA 0.258 4.378 4.120 -0.000 0.000 0.270 262 V C 1.906 178.070 176.094 0.116 0.000 1.221 262 V CA 1.660 63.994 62.300 0.056 0.000 1.163 262 V CB -0.120 31.729 31.823 0.043 0.000 0.847 262 V HN 0.861 nan 8.190 nan 0.000 0.468 263 G N 0.389 109.295 108.800 0.177 0.000 2.679 263 G HA2 0.323 4.283 3.960 -0.000 0.000 0.212 263 G HA3 0.323 4.283 3.960 -0.000 0.000 0.212 263 G C 1.329 176.349 174.900 0.201 0.000 1.137 263 G CA 0.510 45.768 45.100 0.262 0.000 0.787 263 G HN 1.537 nan 8.290 nan 0.000 0.534 264 G N -1.617 107.236 108.800 0.089 0.000 2.179 264 G HA2 0.007 3.967 3.960 -0.000 0.000 0.220 264 G HA3 0.007 3.967 3.960 -0.000 0.000 0.220 264 G C 0.698 175.567 174.900 -0.052 0.000 0.990 264 G CA 0.162 45.264 45.100 0.003 0.000 0.646 264 G HN 1.066 nan 8.290 nan 0.000 0.517 265 G N 0.053 108.810 108.800 -0.073 0.000 2.442 265 G HA2 0.539 4.498 3.960 -0.000 0.000 0.249 265 G HA3 0.539 4.498 3.960 -0.000 0.000 0.249 265 G C -0.186 174.740 174.900 0.043 0.000 1.263 265 G CA -0.086 45.023 45.100 0.015 0.000 0.846 265 G HN 0.474 nan 8.290 nan 0.000 0.555 266 I N 1.943 122.540 120.570 0.044 0.000 2.533 266 I HA 0.345 4.514 4.170 -0.000 0.000 0.290 266 I C -0.852 175.285 176.117 0.034 0.000 1.056 266 I CA -0.728 60.558 61.300 -0.023 0.000 1.057 266 I CB 1.677 39.636 38.000 -0.068 0.000 1.240 266 I HN 0.338 nan 8.210 nan 0.000 0.423 267 L N 6.067 127.286 121.223 -0.005 0.000 2.365 267 L HA 0.930 5.269 4.340 -0.000 0.000 0.273 267 L C -0.669 176.235 176.870 0.056 0.000 1.000 267 L CA -0.076 54.792 54.840 0.048 0.000 0.819 267 L CB 1.726 43.810 42.059 0.042 0.000 1.284 267 L HN 0.727 nan 8.230 nan 0.000 0.418 268 A N 4.128 127.029 122.820 0.136 0.000 2.454 268 A HA 0.867 5.187 4.320 -0.000 0.000 0.302 268 A C -1.637 176.015 177.584 0.114 0.000 1.079 268 A CA -0.588 51.566 52.037 0.194 0.000 0.731 268 A CB 1.931 21.145 19.000 0.356 0.000 1.299 268 A HN 0.511 nan 8.150 nan 0.000 0.413 269 V N 1.538 121.503 119.914 0.085 0.000 2.487 269 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 269 V C -0.501 175.581 176.094 -0.019 0.000 1.028 269 V CA -0.565 61.748 62.300 0.021 0.000 0.860 269 V CB 1.674 33.502 31.823 0.008 0.000 0.991 269 V HN 0.641 nan 8.190 nan 0.000 0.427 270 V N 6.844 126.707 119.914 -0.085 0.000 2.304 270 V HA 0.296 4.416 4.120 -0.000 0.000 0.269 270 V C -2.352 173.643 176.094 -0.165 0.000 1.036 270 V CA -2.034 60.159 62.300 -0.178 0.000 0.840 270 V CB 1.183 32.761 31.823 -0.408 0.000 1.036 270 V HN 0.734 nan 8.190 nan 0.000 0.466 271 P HA 0.170 nan 4.420 nan 0.000 0.261 271 P C 1.090 178.329 177.300 -0.102 0.000 1.183 271 P CA 1.371 64.414 63.100 -0.096 0.000 0.761 271 P CB 0.582 32.230 31.700 -0.087 0.000 0.785 272 G N 1.612 110.364 108.800 -0.081 0.000 2.179 272 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 272 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 272 G C 0.617 175.467 174.900 -0.083 0.000 0.977 272 G CA 0.344 45.403 45.100 -0.069 0.000 0.641 272 G HN 0.430 nan 8.290 nan 0.000 0.533 273 V N -0.233 119.602 119.914 -0.132 0.000 3.161 273 V HA 0.652 4.772 4.120 -0.000 0.000 0.221 273 V C 0.581 176.596 176.094 -0.131 0.000 1.296 273 V CA 2.068 64.268 62.300 -0.167 0.000 1.306 273 V CB 0.407 32.002 31.823 -0.380 0.000 1.171 273 V HN 0.964 nan 8.190 nan 0.000 0.513 274 M N -0.870 118.642 119.600 -0.147 0.000 2.694 274 M HA 0.729 5.208 4.480 -0.000 0.000 0.276 274 M C -0.689 175.582 176.300 -0.048 0.000 1.167 274 M CA -0.377 54.880 55.300 -0.071 0.000 0.849 274 M CB 1.686 34.257 32.600 -0.048 0.000 1.705 274 M HN 0.068 nan 8.290 nan 0.000 0.504 275 G N 1.833 110.634 108.800 0.001 0.000 2.367 275 G HA2 0.761 4.720 3.960 -0.000 0.000 0.314 275 G HA3 0.761 4.720 3.960 -0.000 0.000 0.314 275 G C -1.156 173.782 174.900 0.064 0.000 1.130 275 G CA -0.834 44.282 45.100 0.027 0.000 0.864 275 G HN 0.718 nan 8.290 nan 0.000 0.486 276 I N 1.191 121.814 120.570 0.089 0.000 2.466 276 I HA 0.619 4.788 4.170 -0.000 0.000 0.289 276 I C 0.142 176.343 176.117 0.141 0.000 1.026 276 I CA -0.729 60.647 61.300 0.126 0.000 1.078 276 I CB 2.181 40.269 38.000 0.147 0.000 1.249 276 I HN 0.604 nan 8.210 nan 0.000 0.429 277 A N 4.625 127.536 122.820 0.150 0.000 2.498 277 A HA 1.012 5.332 4.320 -0.000 0.000 0.298 277 A C -1.155 176.539 177.584 0.185 0.000 1.075 277 A CA -0.495 51.639 52.037 0.162 0.000 0.714 277 A CB 1.993 21.092 19.000 0.165 0.000 1.299 277 A HN 0.870 nan 8.150 nan 0.000 0.407 278 A N 0.155 123.086 122.820 0.185 0.000 2.593 278 A HA 0.896 5.215 4.320 -0.000 0.000 0.290 278 A C -1.554 176.145 177.584 0.192 0.000 1.126 278 A CA -0.410 51.744 52.037 0.196 0.000 0.695 278 A CB 1.221 20.320 19.000 0.164 0.000 1.290 278 A HN 2.095 nan 8.150 nan 0.000 0.414 279 F N 0.407 120.341 119.950 -0.027 0.000 2.596 279 F HA 0.765 5.292 4.527 -0.000 0.000 0.311 279 F C -0.768 174.952 175.800 -0.133 0.000 1.116 279 F CA -0.128 57.742 58.000 -0.218 0.000 0.957 279 F CB 1.892 40.636 39.000 -0.426 0.000 1.250 279 F HN 0.860 nan 8.300 nan 0.000 0.444 280 S N 5.956 121.170 115.700 -0.809 0.000 2.548 280 S HA 0.439 4.909 4.470 -0.000 0.000 0.278 280 S C -2.572 171.656 174.600 -0.621 0.000 1.150 280 S CA -0.985 56.632 58.200 -0.972 0.000 0.907 280 S CB 1.964 64.892 63.200 -0.453 0.000 1.108 280 S HN 0.426 nan 8.310 nan 0.000 0.459 281 P HA 0.071 nan 4.420 nan 0.000 0.217 281 P C -2.322 174.906 177.300 -0.120 0.000 1.150 281 P CA 0.747 63.737 63.100 -0.183 0.000 0.832 281 P CB -0.929 30.714 31.700 -0.096 0.000 0.787 282 P HA 0.039 nan 4.420 nan 0.000 0.266 282 P C -0.318 176.940 177.300 -0.071 0.000 1.215 282 P CA 0.829 63.877 63.100 -0.086 0.000 0.763 282 P CB 0.101 31.749 31.700 -0.088 0.000 0.806 283 L N 3.047 124.243 121.223 -0.046 0.000 2.334 283 L HA 0.450 4.790 4.340 -0.000 0.000 0.275 283 L C 0.980 177.833 176.870 -0.028 0.000 1.036 283 L CA -1.025 53.792 54.840 -0.038 0.000 0.807 283 L CB 1.074 43.113 42.059 -0.033 0.000 1.231 283 L HN 0.339 nan 8.230 nan 0.000 0.438 284 D N -0.120 120.267 120.400 -0.022 0.000 2.447 284 D HA 0.026 4.666 4.640 -0.000 0.000 0.265 284 D C 0.545 176.840 176.300 -0.008 0.000 1.250 284 D CA -0.371 53.624 54.000 -0.010 0.000 1.046 284 D CB 0.562 41.363 40.800 0.002 0.000 1.095 284 D HN 0.522 nan 8.370 nan 0.000 0.555 285 E N -1.227 118.975 120.200 0.003 0.000 2.347 285 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 285 E C 0.487 177.091 176.600 0.007 0.000 1.008 285 E CA 0.652 57.056 56.400 0.006 0.000 0.852 285 E CB 0.017 29.726 29.700 0.015 0.000 0.783 285 E HN 0.415 nan 8.360 nan 0.000 0.505 286 D N -0.512 119.895 120.400 0.012 0.000 2.328 286 D HA 0.032 4.672 4.640 -0.000 0.000 0.221 286 D C 0.918 177.192 176.300 -0.044 0.000 1.072 286 D CA 0.544 54.555 54.000 0.019 0.000 0.850 286 D CB 0.874 41.716 40.800 0.069 0.000 0.922 286 D HN 0.293 nan 8.370 nan 0.000 0.516 287 G N 1.671 110.426 108.800 -0.076 0.000 2.132 287 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.234 287 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.234 287 G C -0.000 174.865 174.900 -0.057 0.000 0.989 287 G CA -0.440 44.581 45.100 -0.132 0.000 0.676 287 G HN 0.168 nan 8.290 nan 0.000 0.522 288 N N 0.606 119.294 118.700 -0.020 0.000 2.408 288 N HA 0.479 5.219 4.740 -0.000 0.000 0.280 288 N C 0.103 175.594 175.510 -0.033 0.000 1.002 288 N CA 0.061 53.100 53.050 -0.018 0.000 0.907 288 N CB 1.701 40.181 38.487 -0.011 0.000 1.161 288 N HN 0.203 nan 8.380 nan 0.000 0.488 289 S N 1.167 116.840 115.700 -0.046 0.000 2.626 289 S HA -0.009 4.461 4.470 -0.000 0.000 0.303 289 S C 1.658 176.226 174.600 -0.052 0.000 1.256 289 S CA -0.498 57.665 58.200 -0.063 0.000 1.069 289 S CB 0.172 63.321 63.200 -0.085 0.000 0.807 289 S HN 0.304 nan 8.310 nan 0.000 0.500 290 V N 6.954 126.836 119.914 -0.054 0.000 2.261 290 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 290 V C 2.445 178.504 176.094 -0.057 0.000 1.047 290 V CA 2.148 64.422 62.300 -0.043 0.000 1.015 290 V CB -0.612 31.188 31.823 -0.039 0.000 0.642 290 V HN 0.811 nan 8.190 nan 0.000 0.446 291 R N 0.075 120.535 120.500 -0.067 0.000 2.119 291 R HA 0.045 4.385 4.340 -0.000 0.000 0.222 291 R C 2.465 178.740 176.300 -0.043 0.000 1.088 291 R CA 1.050 57.119 56.100 -0.052 0.000 0.984 291 R CB -0.817 29.455 30.300 -0.047 0.000 0.884 291 R HN 0.556 nan 8.270 nan 0.000 0.447 292 G N 1.129 109.899 108.800 -0.050 0.000 2.446 292 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 292 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 292 G C 1.255 176.177 174.900 0.036 0.000 1.168 292 G CA 0.584 45.679 45.100 -0.007 0.000 0.771 292 G HN 0.312 nan 8.290 nan 0.000 0.551 293 Q N -0.087 119.729 119.800 0.026 0.000 2.050 293 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 293 Q C 2.695 178.770 176.000 0.125 0.000 0.980 293 Q CA 1.212 57.110 55.803 0.159 0.000 0.840 293 Q CB -0.096 28.740 28.738 0.164 0.000 0.898 293 Q HN 0.248 nan 8.270 nan 0.000 0.424 294 K N 0.303 120.625 120.400 -0.130 0.000 2.097 294 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 294 K C 1.952 178.317 176.600 -0.392 0.000 1.050 294 K CA 1.175 57.152 56.287 -0.517 0.000 0.938 294 K CB -0.169 31.706 32.500 -1.042 0.000 0.718 294 K HN 0.329 nan 8.250 nan 0.000 0.442 295 M N 0.268 119.817 119.600 -0.086 0.000 2.156 295 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 295 M C 2.255 178.640 176.300 0.143 0.000 1.067 295 M CA 1.058 56.429 55.300 0.120 0.000 1.131 295 M CB -0.190 32.522 32.600 0.187 0.000 1.368 295 M HN -0.167 nan 8.290 nan 0.000 0.416 296 V N 0.395 120.408 119.914 0.166 0.000 2.307 296 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 296 V C 2.630 178.827 176.094 0.170 0.000 1.045 296 V CA 1.960 64.395 62.300 0.226 0.000 1.024 296 V CB -1.157 30.871 31.823 0.343 0.000 0.651 296 V HN 0.496 nan 8.190 nan 0.000 0.449 297 A N -0.565 122.318 122.820 0.105 0.000 1.908 297 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 297 A C 2.569 180.135 177.584 -0.030 0.000 1.181 297 A CA 2.333 54.314 52.037 -0.092 0.000 0.627 297 A CB -0.847 18.035 19.000 -0.196 0.000 0.818 297 A HN 0.492 nan 8.150 nan 0.000 0.445 298 S N -0.677 115.039 115.700 0.027 0.000 2.359 298 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 298 S C 1.921 176.582 174.600 0.102 0.000 1.035 298 S CA 1.741 60.012 58.200 0.118 0.000 1.018 298 S CB -0.533 62.840 63.200 0.288 0.000 0.876 298 S HN 0.311 nan 8.310 nan 0.000 0.448 299 V N 2.132 122.115 119.914 0.115 0.000 2.295 299 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 299 V C 2.897 179.046 176.094 0.091 0.000 1.049 299 V CA 1.828 64.193 62.300 0.109 0.000 1.024 299 V CB -1.398 30.507 31.823 0.137 0.000 0.648 299 V HN 0.626 nan 8.190 nan 0.000 0.447 300 A N -0.010 122.865 122.820 0.092 0.000 1.902 300 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 300 A C 2.260 179.850 177.584 0.009 0.000 1.181 300 A CA 2.334 54.428 52.037 0.095 0.000 0.623 300 A CB -0.447 18.584 19.000 0.052 0.000 0.818 300 A HN 0.531 nan 8.150 nan 0.000 0.443 301 K N -0.284 120.105 120.400 -0.019 0.000 2.062 301 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 301 K C 2.160 178.728 176.600 -0.053 0.000 1.051 301 K CA 1.597 57.857 56.287 -0.044 0.000 0.941 301 K CB -0.272 32.208 32.500 -0.033 0.000 0.719 301 K HN 0.574 nan 8.250 nan 0.000 0.440 302 Q N -0.071 119.713 119.800 -0.025 0.000 2.124 302 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 302 Q C 1.693 177.631 176.000 -0.103 0.000 0.977 302 Q CA 1.455 57.234 55.803 -0.039 0.000 0.850 302 Q CB 0.013 28.750 28.738 -0.002 0.000 0.901 302 Q HN 0.340 nan 8.270 nan 0.000 0.429 303 L N -1.377 119.755 121.223 -0.152 0.000 2.567 303 L HA 0.208 4.548 4.340 -0.000 0.000 0.225 303 L C 1.029 177.531 176.870 -0.613 0.000 1.119 303 L CA 0.335 54.972 54.840 -0.338 0.000 0.871 303 L CB 0.188 42.077 42.059 -0.283 0.000 1.036 303 L HN 0.375 nan 8.230 nan 0.000 0.459 304 G N -0.705 107.863 108.800 -0.386 0.000 2.137 304 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.237 304 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.237 304 G C -0.299 174.430 174.900 -0.286 0.000 1.002 304 G CA -0.437 44.473 45.100 -0.317 0.000 0.702 304 G HN 0.200 nan 8.290 nan 0.000 0.515 305 Y N 0.523 120.799 120.300 -0.040 0.000 2.326 305 Y HA 0.708 5.258 4.550 -0.000 0.000 0.337 305 Y C 0.555 176.413 175.900 -0.070 0.000 1.023 305 Y CA -1.866 56.205 58.100 -0.048 0.000 1.143 305 Y CB 1.597 40.036 38.460 -0.035 0.000 1.183 305 Y HN 0.218 nan 8.280 nan 0.000 0.485 306 N N 1.410 120.162 118.700 0.088 0.000 2.718 306 N HA 0.037 4.777 4.740 -0.000 0.000 0.260 306 N C -0.014 175.434 175.510 -0.104 0.000 1.089 306 N CA -0.213 52.820 53.050 -0.027 0.000 1.021 306 N CB 1.592 40.075 38.487 -0.007 0.000 1.618 306 N HN 0.419 nan 8.380 nan 0.000 0.554 307 V N 1.130 120.866 119.914 -0.296 0.000 3.078 307 V HA 0.133 4.252 4.120 -0.000 0.000 0.265 307 V C 0.901 176.737 176.094 -0.430 0.000 1.122 307 V CA 1.189 63.253 62.300 -0.394 0.000 1.141 307 V CB -1.046 30.466 31.823 -0.519 0.000 0.735 307 V HN 0.433 nan 8.190 nan 0.000 0.498 308 F N 0.781 120.728 119.950 -0.004 0.000 2.692 308 F HA 0.485 5.012 4.527 -0.000 0.000 0.303 308 F C 1.032 176.821 175.800 -0.018 0.000 1.114 308 F CA -0.509 57.484 58.000 -0.013 0.000 1.361 308 F CB -0.223 38.763 39.000 -0.024 0.000 1.063 308 F HN 0.109 nan 8.300 nan 0.000 0.550 309 K N 0.208 120.653 120.400 0.075 0.000 2.323 309 K HA 0.544 4.864 4.320 -0.000 0.000 0.259 309 K C 0.623 177.239 176.600 0.027 0.000 0.947 309 K CA -0.568 55.746 56.287 0.045 0.000 0.819 309 K CB 1.540 34.054 32.500 0.022 0.000 1.109 309 K HN 0.205 nan 8.250 nan 0.000 0.429 310 G N 0.000 108.815 108.800 0.025 0.000 5.446 310 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 310 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 310 G CA 0.000 45.111 45.100 0.018 0.000 0.502 310 G HN 0.000 nan 8.290 nan 0.000 0.925