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 1iav_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVKVAV LDTGISXTHP DLNIRGGASF DATA SEQUENCE VPGEPSTQXD GNGHGTHVAG TIAALNNSIG VLGVAPNAEL YAVKVLGASG DATA SEQUENCE SGSVSSIAQG LEWAGNNGMH VANLSLGSPS PSATLEQAVN SATSRGVLVV DATA SEQUENCE AASGNSGAGS XXXXISYPAR YANAMAVGAT DQNNNRASFS QYGAGLDIVA DATA SEQUENCE PGVNVQSTYP GSTYASLNGT XMATPHVAGA AALVKQKNPS WSNVQIRNHL DATA SEQUENCE KNTATSLGST NLYGSGLVNA EAATR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.048 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 Q N 1.230 121.005 119.800 -0.041 0.000 2.271 2 Q HA 0.677 5.022 4.340 0.009 0.000 0.258 2 Q C -0.125 175.842 176.000 -0.054 0.000 0.936 2 Q CA -0.145 55.623 55.803 -0.057 0.000 0.909 2 Q CB 1.091 29.811 28.738 -0.030 0.000 1.253 2 Q HN 1.094 nan 8.270 nan 0.000 0.440 3 S N 1.565 117.218 115.700 -0.079 0.000 2.578 3 S HA 0.636 5.112 4.470 0.009 0.000 0.301 3 S C -0.585 173.999 174.600 -0.026 0.000 1.091 3 S CA -0.858 57.316 58.200 -0.044 0.000 1.032 3 S CB 1.799 64.970 63.200 -0.048 0.000 1.064 3 S HN 0.414 nan 8.310 nan 0.000 0.508 4 V N 2.863 122.780 119.914 0.007 0.000 2.311 4 V HA 0.373 4.498 4.120 0.009 0.000 0.275 4 V C -2.277 173.843 176.094 0.043 0.000 1.022 4 V CA -1.690 60.624 62.300 0.023 0.000 0.830 4 V CB 0.296 32.141 31.823 0.038 0.000 1.012 4 V HN 0.776 nan 8.190 nan 0.000 0.452 5 P HA -0.047 nan 4.420 nan 0.000 0.267 5 P C 1.037 178.387 177.300 0.084 0.000 1.201 5 P CA -0.145 62.986 63.100 0.052 0.000 0.775 5 P CB 0.454 32.149 31.700 -0.009 0.000 0.854 6 W N 2.209 123.540 121.300 0.052 0.000 2.335 6 W HA -0.147 4.519 4.660 0.010 0.000 0.311 6 W C 1.358 177.908 176.519 0.052 0.000 1.213 6 W CA 1.530 58.900 57.345 0.041 0.000 1.274 6 W CB -1.959 27.519 29.460 0.031 0.000 1.148 6 W HN 0.417 nan 8.180 nan 0.000 0.498 7 G N 2.256 110.540 108.800 -0.860 0.000 2.442 7 G HA2 -0.240 3.726 3.960 0.009 0.000 0.219 7 G HA3 -0.240 3.726 3.960 0.009 0.000 0.219 7 G C 1.506 176.284 174.900 -0.202 0.000 1.141 7 G CA 1.631 46.230 45.100 -0.835 0.000 0.763 7 G HN 0.176 nan 8.290 nan 0.000 0.554 8 I N 2.361 122.915 120.570 -0.026 0.000 2.208 8 I HA -0.184 3.992 4.170 0.009 0.000 0.245 8 I C 3.091 179.212 176.117 0.007 0.000 1.097 8 I CA 1.956 63.276 61.300 0.033 0.000 1.363 8 I CB -1.348 36.663 38.000 0.018 0.000 1.051 8 I HN 0.364 nan 8.210 nan 0.000 0.413 9 S N 0.708 116.422 115.700 0.022 0.000 2.414 9 S HA -0.140 4.336 4.470 0.009 0.000 0.227 9 S C 2.102 176.726 174.600 0.039 0.000 1.022 9 S CA 0.451 58.672 58.200 0.033 0.000 0.958 9 S CB -0.338 62.899 63.200 0.062 0.000 0.797 9 S HN 0.210 nan 8.310 nan 0.000 0.493 10 R N 2.316 122.850 120.500 0.057 0.000 2.091 10 R HA -0.054 4.292 4.340 0.009 0.000 0.238 10 R C 2.181 178.478 176.300 -0.006 0.000 1.136 10 R CA 2.018 58.156 56.100 0.064 0.000 0.959 10 R CB -1.448 28.920 30.300 0.113 0.000 0.856 10 R HN 0.569 nan 8.270 nan 0.000 0.437 11 V N -1.079 118.809 119.914 -0.043 0.000 3.573 11 V HA 0.086 4.212 4.120 0.009 0.000 0.270 11 V C 0.176 176.253 176.094 -0.028 0.000 1.221 11 V CA 0.892 63.172 62.300 -0.032 0.000 1.163 11 V CB -0.781 31.032 31.823 -0.017 0.000 0.847 11 V HN 0.531 nan 8.190 nan 0.000 0.468 12 Q N -0.989 118.792 119.800 -0.033 0.000 2.502 12 Q HA -0.306 4.039 4.340 0.009 0.000 0.273 12 Q C 1.429 177.362 176.000 -0.112 0.000 1.127 12 Q CA 0.635 56.405 55.803 -0.055 0.000 0.952 12 Q CB -2.102 26.612 28.738 -0.041 0.000 1.333 12 Q HN 0.940 nan 8.270 nan 0.000 0.494 13 A N 0.404 123.137 122.820 -0.144 0.000 1.883 13 A HA -0.126 4.200 4.320 0.009 0.000 0.217 13 A C -0.501 176.702 177.584 -0.635 0.000 1.186 13 A CA 1.874 53.719 52.037 -0.320 0.000 0.624 13 A CB -0.963 17.904 19.000 -0.222 0.000 0.822 13 A HN 0.377 nan 8.150 nan 0.000 0.444 14 P HA -0.144 nan 4.420 nan 0.000 0.218 14 P C 1.689 178.873 177.300 -0.194 0.000 1.148 14 P CA 1.874 64.781 63.100 -0.322 0.000 0.822 14 P CB -0.140 31.509 31.700 -0.086 0.000 0.784 15 A N 0.018 122.751 122.820 -0.144 0.000 1.908 15 A HA -0.152 4.173 4.320 0.009 0.000 0.218 15 A C 2.323 179.866 177.584 -0.069 0.000 1.181 15 A CA 2.249 54.241 52.037 -0.075 0.000 0.627 15 A CB -1.557 17.411 19.000 -0.054 0.000 0.818 15 A HN 0.218 nan 8.150 nan 0.000 0.445 16 A N -0.732 122.016 122.820 -0.120 0.000 1.897 16 A HA -0.120 4.205 4.320 0.009 0.000 0.215 16 A C 1.864 179.474 177.584 0.042 0.000 1.181 16 A CA 1.459 53.467 52.037 -0.049 0.000 0.620 16 A CB -1.011 17.957 19.000 -0.053 0.000 0.821 16 A HN 0.764 nan 8.150 nan 0.000 0.443 17 H N -0.118 118.950 119.070 -0.003 0.000 2.421 17 H HA -0.083 4.479 4.556 0.009 0.000 0.298 17 H C 1.415 176.740 175.328 -0.005 0.000 1.087 17 H CA 0.851 56.896 56.048 -0.005 0.000 1.330 17 H CB 0.005 29.764 29.762 -0.004 0.000 1.388 17 H HN 0.402 nan 8.280 nan 0.000 0.526 18 N N 0.789 119.549 118.700 0.102 0.000 2.520 18 N HA -0.063 4.682 4.740 0.009 0.000 0.185 18 N C 1.157 176.687 175.510 0.034 0.000 1.068 18 N CA 0.645 53.727 53.050 0.053 0.000 0.911 18 N CB 0.048 38.551 38.487 0.027 0.000 0.961 18 N HN 0.434 nan 8.380 nan 0.000 0.446 19 R N -0.499 120.021 120.500 0.033 0.000 2.334 19 R HA 0.169 4.515 4.340 0.009 0.000 0.216 19 R C 0.672 176.983 176.300 0.018 0.000 0.905 19 R CA 0.390 56.501 56.100 0.018 0.000 1.064 19 R CB 0.475 30.781 30.300 0.009 0.000 1.046 19 R HN 0.149 nan 8.270 nan 0.000 0.508 20 G N 1.310 110.130 108.800 0.032 0.000 2.157 20 G HA2 -0.233 3.732 3.960 0.009 0.000 0.239 20 G HA3 -0.233 3.732 3.960 0.009 0.000 0.239 20 G C -0.048 174.864 174.900 0.020 0.000 0.982 20 G CA -0.370 44.741 45.100 0.018 0.000 0.650 20 G HN 0.168 nan 8.290 nan 0.000 0.527 21 L N 1.519 122.771 121.223 0.048 0.000 2.276 21 L HA 0.633 4.978 4.340 0.009 0.000 0.286 21 L C 1.195 178.131 176.870 0.111 0.000 1.024 21 L CA 0.126 54.995 54.840 0.050 0.000 0.826 21 L CB 1.719 43.799 42.059 0.034 0.000 1.211 21 L HN 0.315 nan 8.230 nan 0.000 0.422 22 T N -2.788 111.790 114.554 0.040 0.000 3.087 22 T HA 0.276 4.631 4.350 0.009 0.000 0.283 22 T C 1.038 175.735 174.700 -0.006 0.000 0.956 22 T CA 0.337 62.432 62.100 -0.008 0.000 0.894 22 T CB 0.837 69.644 68.868 -0.101 0.000 1.160 22 T HN 0.799 nan 8.240 nan 0.000 0.532 23 G N 1.256 110.061 108.800 0.008 0.000 2.157 23 G HA2 -0.249 3.717 3.960 0.009 0.000 0.239 23 G HA3 -0.249 3.717 3.960 0.009 0.000 0.239 23 G C 0.168 175.069 174.900 0.003 0.000 0.982 23 G CA -0.025 45.080 45.100 0.008 0.000 0.650 23 G HN 0.726 nan 8.290 nan 0.000 0.527 24 S N 0.287 115.982 115.700 -0.009 0.000 2.575 24 S HA 0.419 4.895 4.470 0.009 0.000 0.295 24 S C 1.710 176.309 174.600 -0.002 0.000 1.267 24 S CA 1.745 59.942 58.200 -0.005 0.000 1.074 24 S CB 0.291 63.483 63.200 -0.015 0.000 0.829 24 S HN 2.164 nan 8.310 nan 0.000 0.497 25 G N 2.605 111.420 108.800 0.025 0.000 2.159 25 G HA2 -0.221 3.744 3.960 0.009 0.000 0.256 25 G HA3 -0.221 3.744 3.960 0.009 0.000 0.256 25 G C -0.002 174.932 174.900 0.058 0.000 0.977 25 G CA 0.118 45.244 45.100 0.042 0.000 0.652 25 G HN 0.797 nan 8.290 nan 0.000 0.531 26 V N 0.739 120.690 119.914 0.063 0.000 2.398 26 V HA 0.487 4.612 4.120 0.009 0.000 0.286 26 V C 0.423 176.690 176.094 0.288 0.000 1.026 26 V CA -0.759 61.594 62.300 0.088 0.000 0.868 26 V CB 1.703 33.522 31.823 -0.007 0.000 0.982 26 V HN 0.283 nan 8.190 nan 0.000 0.443 27 K N 3.580 124.304 120.400 0.539 0.000 2.211 27 K HA 0.679 5.004 4.320 0.009 0.000 0.275 27 K C -1.150 175.627 176.600 0.295 0.000 1.024 27 K CA -0.471 56.038 56.287 0.370 0.000 0.887 27 K CB 1.857 34.441 32.500 0.139 0.000 1.084 27 K HN 0.469 nan 8.250 nan 0.000 0.463 28 V N 2.223 122.327 119.914 0.316 0.000 2.483 28 V HA 0.441 4.566 4.120 0.009 0.000 0.297 28 V C -0.444 175.833 176.094 0.305 0.000 1.027 28 V CA -1.051 61.397 62.300 0.247 0.000 0.855 28 V CB 1.549 33.477 31.823 0.174 0.000 0.995 28 V HN 0.876 nan 8.190 nan 0.000 0.424 29 A N 4.488 127.466 122.820 0.263 0.000 2.274 29 A HA 0.778 5.103 4.320 0.009 0.000 0.309 29 A C -0.493 177.205 177.584 0.190 0.000 1.226 29 A CA -0.469 51.742 52.037 0.290 0.000 0.853 29 A CB 1.159 20.365 19.000 0.342 0.000 1.146 29 A HN 0.709 nan 8.150 nan 0.000 0.518 30 V N 4.493 124.500 119.914 0.155 0.000 2.294 30 V HA 0.200 4.325 4.120 0.009 0.000 0.272 30 V C -0.657 175.494 176.094 0.095 0.000 1.027 30 V CA -0.201 62.162 62.300 0.105 0.000 0.823 30 V CB 0.594 32.458 31.823 0.067 0.000 1.030 30 V HN 0.704 nan 8.190 nan 0.000 0.457 31 L N 5.831 127.118 121.223 0.105 0.000 2.283 31 L HA 0.572 4.918 4.340 0.009 0.000 0.287 31 L C 0.290 177.219 176.870 0.098 0.000 1.073 31 L CA 0.970 55.868 54.840 0.097 0.000 0.822 31 L CB 0.225 42.346 42.059 0.105 0.000 1.186 31 L HN 0.651 nan 8.230 nan 0.000 0.436 32 D N -0.333 120.120 120.400 0.087 0.000 4.052 32 D HA 0.079 4.724 4.640 0.009 0.000 0.347 32 D C 0.623 176.967 176.300 0.073 0.000 1.574 32 D CA 0.460 54.526 54.000 0.111 0.000 0.972 32 D CB 1.178 42.069 40.800 0.151 0.000 1.472 32 D HN 0.330 nan 8.370 nan 0.000 0.623 33 T N -0.908 113.697 114.554 0.086 0.000 3.148 33 T HA 0.498 4.853 4.350 0.009 0.000 0.253 33 T C 0.951 175.655 174.700 0.007 0.000 1.134 33 T CA 1.090 63.214 62.100 0.039 0.000 1.051 33 T CB -0.084 68.813 68.868 0.049 0.000 0.959 33 T HN 0.829 nan 8.240 nan 0.000 0.525 34 G N 0.668 109.468 108.800 0.001 0.000 2.384 34 G HA2 0.182 4.147 3.960 0.009 0.000 0.668 34 G HA3 0.182 4.147 3.960 0.009 0.000 0.668 34 G C -1.454 173.427 174.900 -0.031 0.000 1.280 34 G CA -0.745 44.336 45.100 -0.032 0.000 0.992 34 G HN 0.525 nan 8.290 nan 0.000 0.512 35 I N 0.879 121.421 120.570 -0.047 0.000 2.500 35 I HA 0.400 4.576 4.170 0.009 0.000 0.286 35 I C 0.541 176.625 176.117 -0.056 0.000 1.063 35 I CA -0.685 60.584 61.300 -0.052 0.000 1.062 35 I CB 1.946 39.918 38.000 -0.048 0.000 1.223 35 I HN 0.526 nan 8.210 nan 0.000 0.435 39 H N 3.232 122.261 119.070 -0.069 0.000 3.046 39 H HA 0.353 4.914 4.556 0.008 0.000 0.363 39 H C -2.381 172.917 175.328 -0.049 0.000 1.203 39 H CA -1.657 54.345 56.048 -0.078 0.000 1.169 39 H CB 2.811 32.511 29.762 -0.103 0.000 1.851 39 H HN 0.342 nan 8.280 nan 0.000 0.546 40 P HA -0.022 nan 4.420 nan 0.000 0.230 40 P C 0.416 177.818 177.300 0.170 0.000 1.158 40 P CA 0.864 63.980 63.100 0.026 0.000 0.769 40 P CB 0.507 32.175 31.700 -0.053 0.000 0.807 41 D N -0.697 119.948 120.400 0.408 0.000 2.424 41 D HA 0.249 4.894 4.640 0.009 0.000 0.220 41 D C -0.002 176.358 176.300 0.101 0.000 1.150 41 D CA 0.006 54.153 54.000 0.245 0.000 0.831 41 D CB -0.107 40.901 40.800 0.347 0.000 0.981 41 D HN 0.109 nan 8.370 nan 0.000 0.500 42 L N 0.122 121.398 121.223 0.089 0.000 2.371 42 L HA 0.473 4.818 4.340 0.009 0.000 0.262 42 L C -0.463 176.406 176.870 -0.002 0.000 1.006 42 L CA -1.118 53.726 54.840 0.007 0.000 0.818 42 L CB 2.016 44.060 42.059 -0.024 0.000 1.354 42 L HN -0.261 nan 8.230 nan 0.000 0.415 43 N N 2.503 121.183 118.700 -0.032 0.000 2.626 43 N HA 0.429 5.174 4.740 0.009 0.000 0.249 43 N C -1.273 174.184 175.510 -0.088 0.000 1.021 43 N CA -0.323 52.698 53.050 -0.048 0.000 0.886 43 N CB 0.629 39.090 38.487 -0.044 0.000 1.149 43 N HN 0.461 nan 8.380 nan 0.000 0.517 44 I N 3.662 124.177 120.570 -0.092 0.000 2.301 44 I HA 0.271 4.446 4.170 0.009 0.000 0.292 44 I C 1.494 177.501 176.117 -0.184 0.000 1.046 44 I CA -0.689 60.529 61.300 -0.137 0.000 1.282 44 I CB 1.013 38.956 38.000 -0.094 0.000 1.409 44 I HN 0.235 nan 8.210 nan 0.000 0.484 45 R N 4.382 124.675 120.500 -0.346 0.000 2.193 45 R HA 0.257 4.602 4.340 0.009 0.000 0.213 45 R C 0.821 176.974 176.300 -0.246 0.000 1.055 45 R CA 0.258 56.130 56.100 -0.381 0.000 0.995 45 R CB -0.121 29.770 30.300 -0.681 0.000 0.893 45 R HN 0.912 nan 8.270 nan 0.000 0.459 46 G N -1.862 106.831 108.800 -0.180 0.000 2.336 46 G HA2 0.392 4.358 3.960 0.009 0.000 0.286 46 G HA3 0.392 4.358 3.960 0.009 0.000 0.286 46 G C -0.901 174.121 174.900 0.205 0.000 1.269 46 G CA -0.197 44.988 45.100 0.142 0.000 0.873 46 G HN 0.432 nan 8.290 nan 0.000 0.494 47 G N -1.954 106.987 108.800 0.234 0.000 2.362 47 G HA2 0.713 4.678 3.960 0.009 0.000 0.288 47 G HA3 0.713 4.678 3.960 0.009 0.000 0.288 47 G C -0.744 173.945 174.900 -0.352 0.000 1.305 47 G CA 1.057 46.088 45.100 -0.115 0.000 0.910 47 G HN 2.542 nan 8.290 nan 0.000 0.518 48 A N -1.255 121.185 122.820 -0.632 0.000 2.612 48 A HA 0.986 5.312 4.320 0.009 0.000 0.293 48 A C -0.448 176.715 177.584 -0.702 0.000 1.075 48 A CA 0.510 52.116 52.037 -0.718 0.000 0.680 48 A CB 1.407 19.753 19.000 -1.090 0.000 1.279 48 A HN 2.244 nan 8.150 nan 0.000 0.411 49 S N -0.418 114.843 115.700 -0.732 0.000 2.500 49 S HA 0.744 5.219 4.470 0.009 0.000 0.301 49 S C -1.132 173.009 174.600 -0.764 0.000 1.092 49 S CA -0.367 57.518 58.200 -0.525 0.000 1.030 49 S CB 0.364 63.392 63.200 -0.287 0.000 1.031 49 S HN 0.677 nan 8.310 nan 0.000 0.483 50 F N 3.077 122.972 119.950 -0.091 0.000 2.735 50 F HA 0.365 4.895 4.527 0.005 0.000 0.304 50 F C -0.051 175.728 175.800 -0.035 0.000 1.119 50 F CA -0.345 57.623 58.000 -0.053 0.000 1.280 50 F CB 0.972 39.947 39.000 -0.041 0.000 0.994 50 F HN 0.302 nan 8.300 nan 0.000 0.520 51 V N 3.978 123.907 119.914 0.025 0.000 2.318 51 V HA 0.294 4.419 4.120 0.009 0.000 0.271 51 V C -2.030 174.059 176.094 -0.009 0.000 1.030 51 V CA -1.989 60.321 62.300 0.017 0.000 0.844 51 V CB 0.689 32.511 31.823 -0.002 0.000 1.015 51 V HN -0.050 nan 8.190 nan 0.000 0.460 52 P HA 0.230 nan 4.420 nan 0.000 0.267 52 P C 0.948 178.242 177.300 -0.010 0.000 1.205 52 P CA 1.011 64.111 63.100 -0.001 0.000 0.765 52 P CB 1.083 32.791 31.700 0.012 0.000 0.828 53 G N 2.571 111.360 108.800 -0.018 0.000 2.213 53 G HA2 -0.196 3.770 3.960 0.009 0.000 0.236 53 G HA3 -0.196 3.770 3.960 0.009 0.000 0.236 53 G C -0.121 174.762 174.900 -0.028 0.000 0.991 53 G CA -0.261 44.828 45.100 -0.019 0.000 0.629 53 G HN 0.603 nan 8.290 nan 0.000 0.517 54 E N 0.529 120.706 120.200 -0.038 0.000 3.117 54 E HA 0.218 4.574 4.350 0.009 0.000 0.262 54 E C -2.069 174.486 176.600 -0.074 0.000 1.202 54 E CA -1.404 54.966 56.400 -0.050 0.000 0.853 54 E CB 2.142 31.814 29.700 -0.048 0.000 1.426 54 E HN 0.255 nan 8.360 nan 0.000 0.387 55 P HA -0.123 nan 4.420 nan 0.000 0.230 55 P C 0.705 177.936 177.300 -0.116 0.000 1.158 55 P CA 0.709 63.749 63.100 -0.100 0.000 0.769 55 P CB 0.445 32.100 31.700 -0.074 0.000 0.807 56 S N 0.079 115.723 115.700 -0.094 0.000 2.646 56 S HA 0.270 4.745 4.470 0.009 0.000 0.276 56 S C 1.273 175.810 174.600 -0.104 0.000 1.222 56 S CA -0.012 58.134 58.200 -0.090 0.000 1.014 56 S CB 0.636 63.796 63.200 -0.067 0.000 0.991 56 S HN 0.134 nan 8.310 nan 0.000 0.533 57 T N 0.654 115.146 114.554 -0.103 0.000 3.107 57 T HA 0.197 4.553 4.350 0.009 0.000 0.249 57 T C 0.731 175.384 174.700 -0.078 0.000 1.096 57 T CA -0.189 61.847 62.100 -0.106 0.000 1.012 57 T CB -0.073 68.723 68.868 -0.120 0.000 0.977 57 T HN 0.525 nan 8.240 nan 0.000 0.527 61 G N 2.682 111.448 108.800 -0.056 0.000 2.985 61 G HA2 -0.071 3.895 3.960 0.009 0.000 0.209 61 G HA3 -0.071 3.895 3.960 0.009 0.000 0.209 61 G C 0.919 175.789 174.900 -0.051 0.000 1.165 61 G CA 0.101 45.169 45.100 -0.053 0.000 0.776 61 G HN 0.462 nan 8.290 nan 0.000 0.541 62 N N -0.223 118.446 118.700 -0.052 0.000 2.606 62 N HA 0.142 4.887 4.740 0.009 0.000 0.208 62 N C 1.674 177.147 175.510 -0.062 0.000 1.046 62 N CA 1.564 54.600 53.050 -0.024 0.000 0.891 62 N CB 0.548 39.042 38.487 0.012 0.000 1.344 62 N HN 0.296 nan 8.380 nan 0.000 0.437 63 G N 0.389 109.111 108.800 -0.129 0.000 2.316 63 G HA2 -0.226 3.739 3.960 0.009 0.000 0.203 63 G HA3 -0.226 3.739 3.960 0.009 0.000 0.203 63 G C 0.875 175.764 174.900 -0.018 0.000 0.999 63 G CA 0.423 45.304 45.100 -0.365 0.000 0.649 63 G HN 0.534 nan 8.290 nan 0.000 0.489 64 H N 1.296 120.377 119.070 0.018 0.000 2.321 64 H HA -0.065 4.496 4.556 0.009 0.000 0.300 64 H C 2.725 178.101 175.328 0.080 0.000 1.087 64 H CA 2.673 58.767 56.048 0.078 0.000 1.319 64 H CB -0.544 29.241 29.762 0.037 0.000 1.379 64 H HN 0.416 nan 8.280 nan 0.000 0.501 65 G N -0.556 108.306 108.800 0.103 0.000 2.422 65 G HA2 -0.241 3.725 3.960 0.009 0.000 0.218 65 G HA3 -0.241 3.725 3.960 0.009 0.000 0.218 65 G C 1.766 176.653 174.900 -0.022 0.000 1.146 65 G CA 1.254 46.375 45.100 0.035 0.000 0.769 65 G HN 0.419 nan 8.290 nan 0.000 0.547 66 T N -0.258 114.271 114.554 -0.041 0.000 2.821 66 T HA -0.096 4.260 4.350 0.009 0.000 0.267 66 T C 2.016 176.672 174.700 -0.074 0.000 1.046 66 T CA 1.172 63.223 62.100 -0.082 0.000 1.139 66 T CB -0.343 68.444 68.868 -0.135 0.000 0.871 66 T HN 0.368 nan 8.240 nan 0.000 0.454 67 H N 1.113 120.143 119.070 -0.067 0.000 2.267 67 H HA -0.055 4.507 4.556 0.009 0.000 0.297 67 H C 2.317 177.582 175.328 -0.105 0.000 1.080 67 H CA 1.647 57.678 56.048 -0.029 0.000 1.278 67 H CB -0.587 29.214 29.762 0.065 0.000 1.365 67 H HN 0.133 nan 8.280 nan 0.000 0.489 68 V N 1.514 121.419 119.914 -0.015 0.000 2.252 68 V HA -0.334 3.792 4.120 0.009 0.000 0.249 68 V C 3.095 179.139 176.094 -0.083 0.000 1.056 68 V CA 2.097 64.361 62.300 -0.059 0.000 1.022 68 V CB -1.392 30.381 31.823 -0.083 0.000 0.641 68 V HN 0.621 nan 8.190 nan 0.000 0.445 69 A N 0.309 123.083 122.820 -0.076 0.000 1.940 69 A HA -0.146 4.179 4.320 0.009 0.000 0.219 69 A C 2.386 179.902 177.584 -0.113 0.000 1.176 69 A CA 2.096 54.087 52.037 -0.076 0.000 0.631 69 A CB -1.204 17.755 19.000 -0.068 0.000 0.814 69 A HN 0.585 nan 8.150 nan 0.000 0.446 70 G N -1.562 107.138 108.800 -0.167 0.000 2.422 70 G HA2 -0.078 3.888 3.960 0.009 0.000 0.218 70 G HA3 -0.078 3.888 3.960 0.009 0.000 0.218 70 G C 1.502 176.291 174.900 -0.185 0.000 1.140 70 G CA 1.502 46.489 45.100 -0.187 0.000 0.775 70 G HN 0.434 nan 8.290 nan 0.000 0.545 71 T N 1.364 115.782 114.554 -0.227 0.000 2.788 71 T HA -0.035 4.320 4.350 0.009 0.000 0.268 71 T C 2.364 176.927 174.700 -0.228 0.000 1.044 71 T CA 0.940 62.868 62.100 -0.286 0.000 1.139 71 T CB -0.107 68.534 68.868 -0.378 0.000 0.867 71 T HN 0.291 nan 8.240 nan 0.000 0.454 72 I N 0.721 121.204 120.570 -0.145 0.000 2.193 72 I HA 0.015 4.191 4.170 0.009 0.000 0.240 72 I C 1.941 178.026 176.117 -0.052 0.000 1.084 72 I CA 1.115 62.368 61.300 -0.077 0.000 1.365 72 I CB -0.095 37.888 38.000 -0.029 0.000 1.064 72 I HN 0.145 nan 8.210 nan 0.000 0.410 73 A N 0.419 123.203 122.820 -0.059 0.000 2.573 73 A HA 0.683 5.009 4.320 0.009 0.000 0.269 73 A C 0.397 177.947 177.584 -0.056 0.000 0.901 73 A CA -0.327 51.682 52.037 -0.047 0.000 1.066 73 A CB -0.315 18.666 19.000 -0.033 0.000 1.221 73 A HN 0.172 nan 8.150 nan 0.000 0.483 74 A N 0.579 123.360 122.820 -0.066 0.000 2.540 74 A HA 0.479 4.804 4.320 0.009 0.000 0.239 74 A C 0.409 177.973 177.584 -0.034 0.000 1.061 74 A CA 0.138 52.145 52.037 -0.049 0.000 0.758 74 A CB -0.206 18.769 19.000 -0.042 0.000 0.991 74 A HN 0.645 nan 8.150 nan 0.000 0.502 75 L N 2.040 123.255 121.223 -0.014 0.000 2.485 75 L HA 0.028 4.373 4.340 0.009 0.000 0.275 75 L C 0.833 177.688 176.870 -0.025 0.000 1.207 75 L CA -0.307 54.521 54.840 -0.021 0.000 0.855 75 L CB 0.107 42.166 42.059 -0.000 0.000 1.114 75 L HN 0.769 nan 8.230 nan 0.000 0.485 76 N N 3.227 121.895 118.700 -0.053 0.000 2.448 76 N HA 0.115 4.861 4.740 0.009 0.000 0.250 76 N C -0.724 174.768 175.510 -0.031 0.000 1.136 76 N CA -0.122 52.895 53.050 -0.055 0.000 0.953 76 N CB -0.153 38.269 38.487 -0.108 0.000 1.251 76 N HN 0.750 nan 8.380 nan 0.000 0.502 77 N N -0.080 118.612 118.700 -0.013 0.000 3.662 77 N HA 0.232 4.977 4.740 0.009 0.000 0.343 77 N C -0.534 174.976 175.510 -0.001 0.000 1.583 77 N CA -0.534 52.513 53.050 -0.004 0.000 0.710 77 N CB -0.073 38.417 38.487 0.005 0.000 2.746 77 N HN -0.028 nan 8.380 nan 0.000 0.577 78 S N -0.625 115.077 115.700 0.004 0.000 2.582 78 S HA 0.427 4.902 4.470 0.009 0.000 0.234 78 S C 0.419 175.020 174.600 0.002 0.000 0.961 78 S CA -0.526 57.675 58.200 0.001 0.000 0.953 78 S CB -1.154 62.048 63.200 0.002 0.000 0.800 78 S HN 0.502 nan 8.310 nan 0.000 0.471 79 I N -4.391 116.185 120.570 0.011 0.000 3.264 79 I HA 0.877 5.052 4.170 0.009 0.000 0.315 79 I C 0.838 176.943 176.117 -0.019 0.000 1.154 79 I CA -0.907 60.400 61.300 0.012 0.000 0.962 79 I CB 0.751 38.794 38.000 0.072 0.000 1.265 79 I HN 0.199 nan 8.210 nan 0.000 0.463 80 G N 1.688 110.411 108.800 -0.128 0.000 2.651 80 G HA2 -0.203 3.763 3.960 0.009 0.000 0.315 80 G HA3 -0.203 3.763 3.960 0.009 0.000 0.315 80 G C 0.220 174.918 174.900 -0.338 0.000 1.258 80 G CA 1.743 46.557 45.100 -0.476 0.000 1.002 80 G HN 1.791 nan 8.290 nan 0.000 0.551 81 V N -2.746 117.084 119.914 -0.140 0.000 3.344 81 V HA 0.942 5.067 4.120 0.009 0.000 0.301 81 V C -0.176 175.902 176.094 -0.028 0.000 1.286 81 V CA -0.072 62.177 62.300 -0.084 0.000 1.028 81 V CB 1.535 33.321 31.823 -0.062 0.000 1.223 81 V HN 1.885 nan 8.190 nan 0.000 0.478 82 L N 0.469 121.679 121.223 -0.022 0.000 2.464 82 L HA 0.937 5.283 4.340 0.009 0.000 0.266 82 L C 0.096 176.960 176.870 -0.010 0.000 0.965 82 L CA 0.460 55.297 54.840 -0.006 0.000 0.833 82 L CB 1.427 43.502 42.059 0.027 0.000 1.296 82 L HN 1.132 nan 8.230 nan 0.000 0.405 83 G N 2.499 111.287 108.800 -0.020 0.000 2.557 83 G HA2 0.446 4.411 3.960 0.009 0.000 0.292 83 G HA3 0.446 4.411 3.960 0.009 0.000 0.292 83 G C 0.599 175.527 174.900 0.048 0.000 1.237 83 G CA -0.136 44.944 45.100 -0.033 0.000 0.978 83 G HN 0.561 nan 8.290 nan 0.000 0.498 84 V N 0.380 120.308 119.914 0.023 0.000 2.427 84 V HA 0.096 4.221 4.120 0.009 0.000 0.248 84 V C 1.845 178.060 176.094 0.202 0.000 1.051 84 V CA 2.083 64.447 62.300 0.107 0.000 1.048 84 V CB -0.410 31.434 31.823 0.036 0.000 0.666 84 V HN 0.818 nan 8.190 nan 0.000 0.456 85 A N 0.079 122.952 122.820 0.089 0.000 2.978 85 A HA 0.582 4.908 4.320 0.009 0.000 0.341 85 A C -1.677 175.896 177.584 -0.018 0.000 1.105 85 A CA -1.005 51.066 52.037 0.057 0.000 0.819 85 A CB 0.439 19.470 19.000 0.051 0.000 1.080 85 A HN 0.297 nan 8.150 nan 0.000 0.476 86 P HA -0.095 nan 4.420 nan 0.000 0.225 86 P C 0.550 177.802 177.300 -0.079 0.000 1.148 86 P CA 1.251 64.288 63.100 -0.105 0.000 0.779 86 P CB 0.044 31.638 31.700 -0.177 0.000 0.780 87 N N -0.907 117.751 118.700 -0.070 0.000 2.236 87 N HA 0.202 4.947 4.740 0.009 0.000 0.196 87 N C 0.481 175.983 175.510 -0.012 0.000 1.114 87 N CA -0.260 52.765 53.050 -0.042 0.000 0.859 87 N CB -0.004 38.457 38.487 -0.044 0.000 0.982 87 N HN 0.041 nan 8.380 nan 0.000 0.493 88 A N 1.147 123.967 122.820 0.000 0.000 2.507 88 A HA 0.021 4.347 4.320 0.009 0.000 0.235 88 A C 0.074 177.679 177.584 0.036 0.000 1.070 88 A CA 0.142 52.200 52.037 0.036 0.000 0.768 88 A CB 0.187 19.217 19.000 0.050 0.000 1.011 88 A HN 0.274 nan 8.150 nan 0.000 0.502 89 E N 0.672 120.925 120.200 0.087 0.000 2.105 89 E HA 0.282 4.637 4.350 0.009 0.000 0.285 89 E C -1.071 175.556 176.600 0.046 0.000 1.055 89 E CA -0.421 56.016 56.400 0.061 0.000 0.843 89 E CB 0.849 30.669 29.700 0.201 0.000 1.067 89 E HN 0.446 nan 8.360 nan 0.000 0.398 90 L N 4.500 125.642 121.223 -0.135 0.000 2.290 90 L HA 0.246 4.592 4.340 0.009 0.000 0.284 90 L C -1.400 175.273 176.870 -0.329 0.000 1.078 90 L CA -0.200 54.576 54.840 -0.106 0.000 0.815 90 L CB 0.091 42.100 42.059 -0.082 0.000 1.162 90 L HN 0.367 nan 8.230 nan 0.000 0.435 91 Y N 3.662 124.019 120.300 0.095 0.000 2.364 91 Y HA 0.651 5.205 4.550 0.006 0.000 0.340 91 Y C 0.318 176.238 175.900 0.033 0.000 0.975 91 Y CA -0.880 57.285 58.100 0.108 0.000 1.089 91 Y CB 1.799 40.421 38.460 0.269 0.000 1.192 91 Y HN 0.681 nan 8.280 nan 0.000 0.454 92 A N 3.528 126.384 122.820 0.060 0.000 2.343 92 A HA 0.574 4.900 4.320 0.009 0.000 0.305 92 A C -0.879 176.644 177.584 -0.102 0.000 1.308 92 A CA -0.487 51.539 52.037 -0.019 0.000 0.949 92 A CB -0.395 18.573 19.000 -0.053 0.000 1.148 92 A HN 0.540 nan 8.150 nan 0.000 0.545 93 V N 4.370 124.234 119.914 -0.083 0.000 2.294 93 V HA 0.209 4.335 4.120 0.009 0.000 0.272 93 V C 0.459 176.525 176.094 -0.046 0.000 1.027 93 V CA -0.558 61.650 62.300 -0.155 0.000 0.823 93 V CB 0.871 32.641 31.823 -0.088 0.000 1.030 93 V HN 0.856 nan 8.190 nan 0.000 0.457 94 K N 3.986 124.339 120.400 -0.079 0.000 2.292 94 K HA 0.321 4.647 4.320 0.009 0.000 0.290 94 K C 0.616 177.244 176.600 0.046 0.000 1.083 94 K CA -0.108 56.160 56.287 -0.031 0.000 0.918 94 K CB 1.074 33.525 32.500 -0.082 0.000 1.089 94 K HN 0.633 nan 8.250 nan 0.000 0.473 95 V N 2.578 122.537 119.914 0.074 0.000 3.502 95 V HA 0.292 4.417 4.120 0.009 0.000 0.288 95 V C -0.156 175.974 176.094 0.060 0.000 1.461 95 V CA -0.284 62.077 62.300 0.102 0.000 1.029 95 V CB -0.181 31.701 31.823 0.098 0.000 0.843 95 V HN 0.449 nan 8.190 nan 0.000 0.438 96 L N 1.184 122.430 121.223 0.038 0.000 2.354 96 L HA 0.936 5.282 4.340 0.009 0.000 0.269 96 L C 0.727 177.600 176.870 0.005 0.000 1.005 96 L CA -0.396 54.454 54.840 0.017 0.000 0.819 96 L CB 1.472 43.533 42.059 0.003 0.000 1.311 96 L HN 0.138 nan 8.230 nan 0.000 0.423 97 G N 0.114 108.912 108.800 -0.003 0.000 2.588 97 G HA2 0.427 4.393 3.960 0.009 0.000 0.281 97 G HA3 0.427 4.393 3.960 0.009 0.000 0.281 97 G C 0.948 175.840 174.900 -0.014 0.000 1.236 97 G CA 0.052 45.146 45.100 -0.010 0.000 0.969 97 G HN 0.837 nan 8.290 nan 0.000 0.504 98 A N -0.249 122.561 122.820 -0.017 0.000 1.948 98 A HA -0.142 4.183 4.320 0.009 0.000 0.220 98 A C 2.641 180.216 177.584 -0.015 0.000 1.177 98 A CA 2.943 54.970 52.037 -0.017 0.000 0.636 98 A CB -0.918 18.071 19.000 -0.019 0.000 0.815 98 A HN 1.280 nan 8.150 nan 0.000 0.449 99 S N -1.873 113.818 115.700 -0.016 0.000 2.442 99 S HA 0.244 4.719 4.470 0.009 0.000 0.236 99 S C 1.630 176.213 174.600 -0.029 0.000 1.007 99 S CA 1.347 59.537 58.200 -0.017 0.000 0.965 99 S CB -0.620 62.571 63.200 -0.015 0.000 0.773 99 S HN 2.039 nan 8.310 nan 0.000 0.504 100 G N 0.716 109.494 108.800 -0.036 0.000 2.157 100 G HA2 -0.216 3.749 3.960 0.009 0.000 0.239 100 G HA3 -0.216 3.749 3.960 0.009 0.000 0.239 100 G C 0.080 174.936 174.900 -0.073 0.000 0.982 100 G CA 0.166 45.225 45.100 -0.069 0.000 0.650 100 G HN 1.418 nan 8.290 nan 0.000 0.527 101 S N -0.857 114.818 115.700 -0.042 0.000 2.607 101 S HA 0.971 5.446 4.470 0.009 0.000 0.303 101 S C 0.157 174.751 174.600 -0.010 0.000 1.086 101 S CA 0.214 58.397 58.200 -0.029 0.000 0.995 101 S CB 2.908 66.094 63.200 -0.023 0.000 1.084 101 S HN 1.842 nan 8.310 nan 0.000 0.507 102 G N 0.343 109.143 108.800 -0.000 0.000 2.721 102 G HA2 0.627 4.592 3.960 0.009 0.000 0.296 102 G HA3 0.627 4.592 3.960 0.009 0.000 0.296 102 G C -0.806 174.104 174.900 0.016 0.000 1.383 102 G CA -0.362 44.745 45.100 0.013 0.000 0.788 102 G HN 1.296 nan 8.290 nan 0.000 0.500 103 S N -1.169 114.544 115.700 0.022 0.000 2.646 103 S HA 0.414 4.890 4.470 0.009 0.000 0.276 103 S C 1.637 176.250 174.600 0.023 0.000 1.222 103 S CA 0.152 58.364 58.200 0.020 0.000 1.014 103 S CB 1.430 64.642 63.200 0.019 0.000 0.991 103 S HN 1.738 nan 8.310 nan 0.000 0.533 104 V N -0.366 119.560 119.914 0.020 0.000 2.720 104 V HA -0.062 4.063 4.120 0.009 0.000 0.256 104 V C 2.333 178.431 176.094 0.007 0.000 1.082 104 V CA 1.945 64.258 62.300 0.022 0.000 1.101 104 V CB -1.558 30.280 31.823 0.024 0.000 0.693 104 V HN 0.887 nan 8.190 nan 0.000 0.479 105 S N 0.672 116.375 115.700 0.006 0.000 2.356 105 S HA -0.185 4.291 4.470 0.009 0.000 0.223 105 S C 2.208 176.799 174.600 -0.014 0.000 1.032 105 S CA 2.065 60.262 58.200 -0.005 0.000 1.005 105 S CB -0.516 62.687 63.200 0.005 0.000 0.867 105 S HN 0.746 nan 8.310 nan 0.000 0.449 106 S N 1.140 116.850 115.700 0.016 0.000 2.368 106 S HA 0.021 4.497 4.470 0.009 0.000 0.225 106 S C 1.741 176.338 174.600 -0.006 0.000 1.030 106 S CA 1.338 59.563 58.200 0.041 0.000 0.999 106 S CB -0.401 62.851 63.200 0.087 0.000 0.844 106 S HN 0.500 nan 8.310 nan 0.000 0.459 107 I N 1.663 122.238 120.570 0.008 0.000 2.252 107 I HA -0.192 3.984 4.170 0.009 0.000 0.245 107 I C 2.654 178.752 176.117 -0.031 0.000 1.102 107 I CA 1.057 62.364 61.300 0.011 0.000 1.385 107 I CB -0.468 37.555 38.000 0.039 0.000 1.064 107 I HN 0.248 nan 8.210 nan 0.000 0.414 108 A N 0.263 123.056 122.820 -0.046 0.000 1.877 108 A HA -0.259 4.066 4.320 0.009 0.000 0.216 108 A C 2.289 179.786 177.584 -0.145 0.000 1.186 108 A CA 1.584 53.581 52.037 -0.067 0.000 0.620 108 A CB -0.665 18.303 19.000 -0.053 0.000 0.822 108 A HN 0.463 nan 8.150 nan 0.000 0.443 109 Q N -0.884 118.765 119.800 -0.253 0.000 2.096 109 Q HA -0.167 4.179 4.340 0.009 0.000 0.204 109 Q C 2.213 177.765 176.000 -0.747 0.000 0.982 109 Q CA 1.395 56.873 55.803 -0.541 0.000 0.850 109 Q CB -0.498 27.795 28.738 -0.742 0.000 0.901 109 Q HN 0.702 nan 8.270 nan 0.000 0.422 110 G N 0.899 109.371 108.800 -0.546 0.000 2.422 110 G HA2 -0.204 3.761 3.960 0.009 0.000 0.218 110 G HA3 -0.204 3.761 3.960 0.009 0.000 0.218 110 G C 1.422 176.353 174.900 0.051 0.000 1.146 110 G CA 0.339 45.329 45.100 -0.184 0.000 0.769 110 G HN 0.173 nan 8.290 nan 0.000 0.547 111 L N 0.098 121.321 121.223 -0.002 0.000 2.109 111 L HA 0.001 4.347 4.340 0.009 0.000 0.207 111 L C 2.808 179.693 176.870 0.026 0.000 1.086 111 L CA 1.423 56.290 54.840 0.044 0.000 0.760 111 L CB -0.248 41.821 42.059 0.016 0.000 0.910 111 L HN 0.448 nan 8.230 nan 0.000 0.437 112 E N -0.226 119.958 120.200 -0.027 0.000 2.051 112 E HA -0.308 4.047 4.350 0.009 0.000 0.192 112 E C 2.121 178.716 176.600 -0.007 0.000 0.991 112 E CA 1.604 57.981 56.400 -0.039 0.000 0.799 112 E CB -0.376 29.278 29.700 -0.076 0.000 0.748 112 E HN 0.432 nan 8.360 nan 0.000 0.449 113 W N 1.310 122.530 121.300 -0.134 0.000 2.317 113 W HA -0.265 4.398 4.660 0.006 0.000 0.318 113 W C 2.354 178.855 176.519 -0.029 0.000 1.227 113 W CA 2.853 60.182 57.345 -0.026 0.000 1.269 113 W CB -0.572 28.949 29.460 0.101 0.000 1.155 113 W HN 0.237 nan 8.180 nan 0.000 0.484 114 A N 0.504 123.468 122.820 0.239 0.000 1.908 114 A HA -0.095 4.230 4.320 0.009 0.000 0.218 114 A C 2.205 179.664 177.584 -0.209 0.000 1.181 114 A CA 2.130 54.179 52.037 0.021 0.000 0.627 114 A CB -1.725 17.381 19.000 0.177 0.000 0.818 114 A HN 0.470 nan 8.150 nan 0.000 0.445 115 G N -0.514 108.207 108.800 -0.132 0.000 2.421 115 G HA2 -0.189 3.776 3.960 0.009 0.000 0.217 115 G HA3 -0.189 3.776 3.960 0.009 0.000 0.217 115 G C 1.289 176.065 174.900 -0.207 0.000 1.143 115 G CA 0.879 45.895 45.100 -0.141 0.000 0.784 115 G HN 0.534 nan 8.290 nan 0.000 0.541 116 N N 0.874 119.416 118.700 -0.263 0.000 2.409 116 N HA -0.027 4.719 4.740 0.009 0.000 0.179 116 N C 1.006 176.275 175.510 -0.401 0.000 1.032 116 N CA 0.592 53.471 53.050 -0.284 0.000 0.898 116 N CB -0.127 38.206 38.487 -0.257 0.000 0.971 116 N HN 0.334 nan 8.380 nan 0.000 0.441 117 N N -0.495 117.843 118.700 -0.604 0.000 2.214 117 N HA 0.195 4.941 4.740 0.009 0.000 0.214 117 N C 0.354 175.543 175.510 -0.536 0.000 1.132 117 N CA 0.159 52.788 53.050 -0.700 0.000 0.856 117 N CB 0.794 38.500 38.487 -1.302 0.000 1.020 117 N HN 0.074 nan 8.380 nan 0.000 0.509 118 G N 1.215 109.771 108.800 -0.407 0.000 2.323 118 G HA2 -0.289 3.677 3.960 0.009 0.000 0.292 118 G HA3 -0.289 3.677 3.960 0.009 0.000 0.292 118 G C -0.000 174.609 174.900 -0.485 0.000 1.040 118 G CA -0.069 44.813 45.100 -0.363 0.000 0.942 118 G HN 0.094 nan 8.290 nan 0.000 0.506 119 M N -0.461 118.893 119.600 -0.410 0.000 2.228 119 M HA 0.246 4.732 4.480 0.009 0.000 0.351 119 M C 1.486 177.600 176.300 -0.312 0.000 1.233 119 M CA 0.318 55.428 55.300 -0.317 0.000 1.129 119 M CB 0.121 32.646 32.600 -0.125 0.000 1.604 119 M HN 0.378 nan 8.290 nan 0.000 0.457 120 H N 0.742 119.822 119.070 0.016 0.000 2.415 120 H HA 0.201 4.763 4.556 0.011 0.000 0.297 120 H C 0.009 175.371 175.328 0.057 0.000 1.048 120 H CA 0.511 56.581 56.048 0.037 0.000 1.365 120 H CB 0.455 30.245 29.762 0.048 0.000 1.421 120 H HN 0.382 nan 8.280 nan 0.000 0.533 121 V N 0.191 120.209 119.914 0.175 0.000 2.760 121 V HA 0.690 4.816 4.120 0.009 0.000 0.309 121 V C -0.773 175.398 176.094 0.129 0.000 1.077 121 V CA -1.046 61.339 62.300 0.143 0.000 0.910 121 V CB 1.945 33.856 31.823 0.148 0.000 1.008 121 V HN 0.299 nan 8.190 nan 0.000 0.424 122 A N 2.935 125.826 122.820 0.118 0.000 2.319 122 A HA 0.707 5.032 4.320 0.009 0.000 0.310 122 A C -0.530 177.122 177.584 0.113 0.000 1.152 122 A CA -0.576 51.535 52.037 0.123 0.000 0.783 122 A CB 0.632 19.700 19.000 0.115 0.000 1.184 122 A HN 0.888 nan 8.150 nan 0.000 0.474 123 N N 2.553 121.322 118.700 0.114 0.000 2.462 123 N HA 0.502 5.247 4.740 0.009 0.000 0.242 123 N C -0.944 174.630 175.510 0.106 0.000 1.010 123 N CA -0.291 52.821 53.050 0.102 0.000 0.939 123 N CB 0.285 38.825 38.487 0.089 0.000 1.127 123 N HN 0.551 nan 8.380 nan 0.000 0.509 124 L N 2.740 124.027 121.223 0.105 0.000 2.335 124 L HA 0.366 4.712 4.340 0.009 0.000 0.268 124 L C -0.065 176.874 176.870 0.114 0.000 1.037 124 L CA -0.606 54.299 54.840 0.108 0.000 0.895 124 L CB 1.109 43.230 42.059 0.103 0.000 1.266 124 L HN 0.461 nan 8.230 nan 0.000 0.439 125 S N 4.737 120.520 115.700 0.139 0.000 3.812 125 S HA 0.510 4.986 4.470 0.009 0.000 0.195 125 S C -0.127 174.584 174.600 0.184 0.000 1.460 125 S CA -0.412 57.895 58.200 0.178 0.000 1.052 125 S CB -0.508 62.821 63.200 0.214 0.000 1.385 125 S HN 0.495 nan 8.310 nan 0.000 0.490 126 L N -2.156 119.133 121.223 0.111 0.000 2.720 126 L HA 1.081 5.426 4.340 0.009 0.000 0.261 126 L C -0.402 176.502 176.870 0.057 0.000 1.046 126 L CA -0.822 54.055 54.840 0.062 0.000 0.886 126 L CB 0.932 43.023 42.059 0.053 0.000 1.493 126 L HN 0.163 nan 8.230 nan 0.000 0.407 127 G N -0.848 107.976 108.800 0.041 0.000 2.338 127 G HA2 0.542 4.507 3.960 0.009 0.000 0.295 127 G HA3 0.542 4.507 3.960 0.009 0.000 0.295 127 G C -2.086 172.841 174.900 0.046 0.000 1.461 127 G CA -0.027 45.103 45.100 0.049 0.000 0.817 127 G HN 0.896 nan 8.290 nan 0.000 0.556 128 S N -0.418 115.325 115.700 0.072 0.000 2.569 128 S HA 0.821 5.297 4.470 0.009 0.000 0.280 128 S C -1.949 172.722 174.600 0.119 0.000 1.111 128 S CA -1.298 56.950 58.200 0.079 0.000 0.887 128 S CB 2.417 65.670 63.200 0.089 0.000 1.095 128 S HN 0.377 nan 8.310 nan 0.000 0.476 129 P HA 0.151 nan 4.420 nan 0.000 0.231 129 P C -0.044 177.385 177.300 0.215 0.000 1.168 129 P CA 0.211 63.381 63.100 0.116 0.000 0.779 129 P CB 0.084 31.816 31.700 0.053 0.000 0.844 130 S N 1.753 117.535 115.700 0.136 0.000 2.508 130 S HA 0.460 4.936 4.470 0.009 0.000 0.284 130 S C -2.399 172.066 174.600 -0.224 0.000 1.192 130 S CA -1.220 56.975 58.200 -0.008 0.000 1.070 130 S CB 0.880 64.069 63.200 -0.019 0.000 1.004 130 S HN 0.055 nan 8.310 nan 0.000 0.493 131 P HA 0.264 nan 4.420 nan 0.000 0.274 131 P C -0.960 176.191 177.300 -0.247 0.000 1.231 131 P CA -0.469 62.103 63.100 -0.879 0.000 0.790 131 P CB 0.830 31.979 31.700 -0.919 0.000 0.951 132 S N 0.536 116.211 115.700 -0.042 0.000 2.647 132 S HA 0.528 5.004 4.470 0.009 0.000 0.300 132 S C 1.006 175.615 174.600 0.014 0.000 1.129 132 S CA -0.282 57.925 58.200 0.011 0.000 1.029 132 S CB 0.741 63.970 63.200 0.047 0.000 1.007 132 S HN 0.414 nan 8.310 nan 0.000 0.484 133 A N 4.118 126.921 122.820 -0.029 0.000 1.933 133 A HA 0.008 4.333 4.320 0.009 0.000 0.218 133 A C 2.065 179.604 177.584 -0.074 0.000 1.175 133 A CA 2.340 54.339 52.037 -0.063 0.000 0.628 133 A CB -1.343 17.627 19.000 -0.050 0.000 0.814 133 A HN 0.787 nan 8.150 nan 0.000 0.444 134 T N 0.031 114.559 114.554 -0.043 0.000 2.708 134 T HA -0.149 4.207 4.350 0.009 0.000 0.266 134 T C 1.865 176.540 174.700 -0.042 0.000 1.037 134 T CA 1.633 63.710 62.100 -0.039 0.000 1.146 134 T CB -0.388 68.467 68.868 -0.021 0.000 0.865 134 T HN 0.383 nan 8.240 nan 0.000 0.435 135 L N 1.277 122.493 121.223 -0.011 0.000 2.046 135 L HA -0.030 4.315 4.340 0.009 0.000 0.208 135 L C 2.451 179.286 176.870 -0.058 0.000 1.077 135 L CA 1.977 56.830 54.840 0.021 0.000 0.747 135 L CB -0.556 41.574 42.059 0.118 0.000 0.896 135 L HN 0.283 nan 8.230 nan 0.000 0.432 136 E N -0.986 119.081 120.200 -0.222 0.000 2.077 136 E HA -0.313 4.042 4.350 0.009 0.000 0.193 136 E C 2.165 178.577 176.600 -0.313 0.000 0.989 136 E CA 1.400 57.447 56.400 -0.589 0.000 0.800 136 E CB -0.215 28.923 29.700 -0.937 0.000 0.746 136 E HN 0.732 nan 8.360 nan 0.000 0.452 137 Q N 0.014 119.697 119.800 -0.195 0.000 2.084 137 Q HA -0.182 4.163 4.340 0.009 0.000 0.202 137 Q C 2.044 177.991 176.000 -0.088 0.000 0.978 137 Q CA 1.480 57.209 55.803 -0.123 0.000 0.844 137 Q CB -0.161 28.522 28.738 -0.091 0.000 0.898 137 Q HN 0.330 nan 8.270 nan 0.000 0.426 138 A N 0.065 122.840 122.820 -0.074 0.000 1.898 138 A HA -0.116 4.209 4.320 0.009 0.000 0.216 138 A C 2.227 179.792 177.584 -0.032 0.000 1.181 138 A CA 1.420 53.430 52.037 -0.046 0.000 0.620 138 A CB -0.731 18.248 19.000 -0.035 0.000 0.819 138 A HN 0.300 nan 8.150 nan 0.000 0.442 139 V N 0.832 120.726 119.914 -0.035 0.000 2.287 139 V HA -0.330 3.795 4.120 0.009 0.000 0.248 139 V C 2.207 178.291 176.094 -0.017 0.000 1.053 139 V CA 2.405 64.703 62.300 -0.003 0.000 1.027 139 V CB -1.094 30.742 31.823 0.022 0.000 0.646 139 V HN 0.661 nan 8.190 nan 0.000 0.447 140 N N -0.395 118.271 118.700 -0.057 0.000 2.166 140 N HA -0.175 4.570 4.740 0.009 0.000 0.186 140 N C 2.047 177.538 175.510 -0.033 0.000 1.019 140 N CA 1.330 54.352 53.050 -0.046 0.000 0.856 140 N CB -0.144 38.300 38.487 -0.072 0.000 0.993 140 N HN 0.442 nan 8.380 nan 0.000 0.426 141 S N 0.780 116.457 115.700 -0.038 0.000 2.357 141 S HA -0.028 4.448 4.470 0.009 0.000 0.221 141 S C 2.075 176.658 174.600 -0.028 0.000 1.031 141 S CA 1.036 59.215 58.200 -0.035 0.000 0.982 141 S CB -0.232 62.944 63.200 -0.041 0.000 0.853 141 S HN 0.354 nan 8.310 nan 0.000 0.458 142 A N 0.791 123.599 122.820 -0.020 0.000 1.908 142 A HA -0.076 4.250 4.320 0.009 0.000 0.218 142 A C 2.378 179.960 177.584 -0.004 0.000 1.181 142 A CA 2.366 54.396 52.037 -0.012 0.000 0.627 142 A CB -1.683 17.321 19.000 0.007 0.000 0.818 142 A HN 0.616 nan 8.150 nan 0.000 0.445 143 T N 0.551 115.108 114.554 0.005 0.000 2.788 143 T HA -0.144 4.211 4.350 0.009 0.000 0.268 143 T C 2.150 176.853 174.700 0.005 0.000 1.044 143 T CA 1.938 64.046 62.100 0.014 0.000 1.139 143 T CB -0.428 68.452 68.868 0.020 0.000 0.867 143 T HN 0.792 nan 8.240 nan 0.000 0.454 144 S N 1.240 116.936 115.700 -0.007 0.000 2.561 144 S HA 0.048 4.524 4.470 0.009 0.000 0.225 144 S C 1.591 176.183 174.600 -0.013 0.000 0.977 144 S CA 0.018 58.212 58.200 -0.009 0.000 0.926 144 S CB -0.269 62.923 63.200 -0.013 0.000 0.769 144 S HN 0.431 nan 8.310 nan 0.000 0.533 145 R N 0.739 121.227 120.500 -0.020 0.000 2.356 145 R HA 0.278 4.624 4.340 0.009 0.000 0.234 145 R C 1.328 177.613 176.300 -0.025 0.000 0.929 145 R CA 0.386 56.467 56.100 -0.033 0.000 1.084 145 R CB -0.250 30.016 30.300 -0.055 0.000 1.105 145 R HN 0.564 nan 8.270 nan 0.000 0.515 146 G N 1.014 109.815 108.800 0.001 0.000 2.143 146 G HA2 -0.255 3.711 3.960 0.009 0.000 0.249 146 G HA3 -0.255 3.711 3.960 0.009 0.000 0.249 146 G C 0.179 175.104 174.900 0.042 0.000 0.981 146 G CA 0.039 45.156 45.100 0.029 0.000 0.665 146 G HN 0.157 nan 8.290 nan 0.000 0.528 147 V N 1.167 121.095 119.914 0.023 0.000 2.498 147 V HA 0.580 4.706 4.120 0.009 0.000 0.279 147 V C 0.682 176.814 176.094 0.064 0.000 1.048 147 V CA -0.657 61.666 62.300 0.038 0.000 0.967 147 V CB 1.640 33.473 31.823 0.016 0.000 0.988 147 V HN 0.445 nan 8.190 nan 0.000 0.473 148 L N 7.185 128.462 121.223 0.090 0.000 2.278 148 L HA 0.441 4.787 4.340 0.009 0.000 0.287 148 L C -0.176 176.748 176.870 0.091 0.000 1.072 148 L CA 0.447 55.342 54.840 0.093 0.000 0.819 148 L CB 1.052 43.177 42.059 0.110 0.000 1.176 148 L HN 0.448 nan 8.230 nan 0.000 0.435 149 V N 6.320 126.285 119.914 0.084 0.000 2.407 149 V HA 0.416 4.542 4.120 0.009 0.000 0.278 149 V C -0.100 176.049 176.094 0.092 0.000 1.037 149 V CA -0.578 61.775 62.300 0.089 0.000 0.900 149 V CB 1.444 33.319 31.823 0.087 0.000 0.983 149 V HN 0.526 nan 8.190 nan 0.000 0.459 150 V N 4.419 124.390 119.914 0.094 0.000 2.409 150 V HA 0.866 4.991 4.120 0.009 0.000 0.291 150 V C 0.223 176.372 176.094 0.091 0.000 1.020 150 V CA -0.343 62.012 62.300 0.091 0.000 0.848 150 V CB 1.424 33.303 31.823 0.093 0.000 0.990 150 V HN 1.011 nan 8.190 nan 0.000 0.430 151 A N 3.740 126.611 122.820 0.084 0.000 2.435 151 A HA 0.954 5.279 4.320 0.009 0.000 0.304 151 A C -0.048 177.580 177.584 0.073 0.000 1.064 151 A CA -0.376 51.710 52.037 0.082 0.000 0.727 151 A CB 1.647 20.695 19.000 0.080 0.000 1.284 151 A HN 1.331 nan 8.150 nan 0.000 0.415 152 A N 0.759 123.626 122.820 0.079 0.000 2.425 152 A HA 0.479 4.804 4.320 0.009 0.000 0.249 152 A C 1.378 178.994 177.584 0.053 0.000 1.084 152 A CA 0.368 52.455 52.037 0.083 0.000 0.781 152 A CB -0.049 19.012 19.000 0.102 0.000 1.019 152 A HN 1.975 nan 8.150 nan 0.000 0.490 153 S N 1.805 117.539 115.700 0.056 0.000 2.489 153 S HA 0.407 4.882 4.470 0.009 0.000 0.228 153 S C 1.002 175.610 174.600 0.014 0.000 0.995 153 S CA 0.666 58.875 58.200 0.014 0.000 0.934 153 S CB -0.730 62.481 63.200 0.019 0.000 0.771 153 S HN 2.656 nan 8.310 nan 0.000 0.522 154 G N 0.801 109.637 108.800 0.060 0.000 2.515 154 G HA2 -0.036 3.929 3.960 0.009 0.000 0.686 154 G HA3 -0.036 3.929 3.960 0.009 0.000 0.686 154 G C -0.721 174.252 174.900 0.121 0.000 1.274 154 G CA -0.470 44.665 45.100 0.057 0.000 0.874 154 G HN 0.163 nan 8.290 nan 0.000 0.631 155 N N 0.052 118.815 118.700 0.105 0.000 2.275 155 N HA 0.173 4.919 4.740 0.009 0.000 0.236 155 N C 1.923 177.519 175.510 0.143 0.000 1.154 155 N CA 0.647 53.800 53.050 0.171 0.000 0.866 155 N CB 1.038 39.522 38.487 -0.005 0.000 1.093 155 N HN 0.830 nan 8.380 nan 0.000 0.515 156 S N -0.709 115.046 115.700 0.091 0.000 2.527 156 S HA 0.120 4.595 4.470 0.009 0.000 0.222 156 S C 1.572 176.222 174.600 0.083 0.000 0.985 156 S CA 0.776 59.014 58.200 0.065 0.000 0.921 156 S CB -0.044 63.168 63.200 0.020 0.000 0.772 156 S HN 0.349 nan 8.310 nan 0.000 0.529 157 G N 0.765 109.631 108.800 0.110 0.000 2.179 157 G HA2 -0.143 3.823 3.960 0.009 0.000 0.260 157 G HA3 -0.143 3.823 3.960 0.009 0.000 0.260 157 G C 0.285 175.229 174.900 0.073 0.000 0.977 157 G CA 0.133 45.308 45.100 0.125 0.000 0.641 157 G HN 1.309 nan 8.290 nan 0.000 0.533 158 A N 0.057 122.853 122.820 -0.039 0.000 2.351 158 A HA 0.685 5.010 4.320 0.009 0.000 0.257 158 A C 1.533 178.818 177.584 -0.499 0.000 1.087 158 A CA 0.906 52.847 52.037 -0.161 0.000 0.798 158 A CB 0.643 19.570 19.000 -0.122 0.000 1.033 158 A HN 1.570 nan 8.150 nan 0.000 0.488 159 G N 0.308 108.728 108.800 -0.634 0.000 3.295 159 G HA2 0.367 4.333 3.960 0.009 0.000 0.231 159 G HA3 0.367 4.333 3.960 0.009 0.000 0.231 159 G C 0.487 175.039 174.900 -0.580 0.000 1.277 159 G CA 0.802 45.288 45.100 -1.024 0.000 1.013 159 G HN 1.273 nan 8.290 nan 0.000 0.509 166 S N 1.309 116.855 115.700 -0.257 0.000 2.608 166 S HA 0.484 4.959 4.470 0.009 0.000 0.261 166 S C -0.993 173.333 174.600 -0.457 0.000 1.314 166 S CA -0.047 58.001 58.200 -0.254 0.000 0.992 166 S CB 0.273 63.421 63.200 -0.087 0.000 0.935 166 S HN 0.431 nan 8.310 nan 0.000 0.564 167 Y N 1.639 121.852 120.300 -0.144 0.000 2.342 167 Y HA 0.331 4.886 4.550 0.009 0.000 0.334 167 Y C -1.344 174.522 175.900 -0.058 0.000 1.067 167 Y CA -1.981 55.985 58.100 -0.222 0.000 1.128 167 Y CB 1.051 39.346 38.460 -0.276 0.000 1.200 167 Y HN 0.478 nan 8.280 nan 0.000 0.464 168 P HA 0.056 nan 4.420 nan 0.000 0.255 168 P C 0.742 178.057 177.300 0.026 0.000 1.248 168 P CA 0.637 63.841 63.100 0.175 0.000 0.807 168 P CB 0.256 32.167 31.700 0.352 0.000 1.150 169 A N 1.057 123.842 122.820 -0.060 0.000 1.978 169 A HA -0.203 4.122 4.320 0.009 0.000 0.220 169 A C 2.424 179.923 177.584 -0.141 0.000 1.170 169 A CA 1.502 53.504 52.037 -0.059 0.000 0.636 169 A CB -1.007 17.957 19.000 -0.061 0.000 0.810 169 A HN 0.023 nan 8.150 nan 0.000 0.448 170 R N -0.712 119.562 120.500 -0.377 0.000 2.120 170 R HA -0.092 4.254 4.340 0.009 0.000 0.234 170 R C -0.268 175.918 176.300 -0.190 0.000 1.123 170 R CA 0.537 56.367 56.100 -0.450 0.000 0.975 170 R CB -1.030 28.656 30.300 -1.023 0.000 0.866 170 R HN 0.463 nan 8.270 nan 0.000 0.446 171 Y N -0.081 120.245 120.300 0.043 0.000 2.702 171 Y HA 0.042 4.598 4.550 0.009 0.000 0.336 171 Y C 1.672 177.600 175.900 0.047 0.000 1.235 171 Y CA -0.190 57.963 58.100 0.089 0.000 1.492 171 Y CB 0.044 38.576 38.460 0.119 0.000 1.308 171 Y HN 0.134 nan 8.280 nan 0.000 0.589 172 A N 2.881 125.834 122.820 0.221 0.000 1.948 172 A HA -0.275 4.051 4.320 0.009 0.000 0.220 172 A C 1.773 179.419 177.584 0.103 0.000 1.177 172 A CA 2.160 54.270 52.037 0.122 0.000 0.636 172 A CB -0.728 18.330 19.000 0.096 0.000 0.815 172 A HN 0.951 nan 8.150 nan 0.000 0.449 173 N N -0.668 118.102 118.700 0.115 0.000 2.461 173 N HA 0.285 5.030 4.740 0.009 0.000 0.188 173 N C 0.247 175.815 175.510 0.096 0.000 1.134 173 N CA 0.091 53.192 53.050 0.083 0.000 0.878 173 N CB 0.039 38.559 38.487 0.056 0.000 0.972 173 N HN 0.492 nan 8.380 nan 0.000 0.456 174 A N 0.852 123.747 122.820 0.125 0.000 2.301 174 A HA 0.407 4.733 4.320 0.009 0.000 0.312 174 A C -0.271 177.363 177.584 0.083 0.000 1.182 174 A CA -0.449 51.655 52.037 0.112 0.000 0.826 174 A CB 0.570 19.653 19.000 0.138 0.000 1.134 174 A HN 0.191 nan 8.150 nan 0.000 0.501 175 M N 3.584 123.231 119.600 0.077 0.000 2.094 175 M HA 0.506 4.991 4.480 0.009 0.000 0.348 175 M C 0.065 176.401 176.300 0.061 0.000 1.267 175 M CA -0.201 55.139 55.300 0.067 0.000 1.125 175 M CB 0.302 32.946 32.600 0.073 0.000 1.527 175 M HN 0.754 nan 8.290 nan 0.000 0.447 176 A N 5.550 128.397 122.820 0.046 0.000 2.309 176 A HA 0.591 4.917 4.320 0.009 0.000 0.290 176 A C -0.751 176.861 177.584 0.047 0.000 1.206 176 A CA -0.575 51.481 52.037 0.033 0.000 0.850 176 A CB 0.343 19.344 19.000 0.001 0.000 1.118 176 A HN 0.671 nan 8.150 nan 0.000 0.523 177 V N 3.087 123.037 119.914 0.059 0.000 2.409 177 V HA 0.670 4.795 4.120 0.009 0.000 0.291 177 V C 0.879 177.022 176.094 0.082 0.000 1.020 177 V CA -0.012 62.333 62.300 0.074 0.000 0.848 177 V CB 1.298 33.174 31.823 0.087 0.000 0.990 177 V HN 1.106 nan 8.190 nan 0.000 0.430 178 G N 2.711 111.560 108.800 0.082 0.000 2.601 178 G HA2 0.797 4.763 3.960 0.009 0.000 0.317 178 G HA3 0.797 4.763 3.960 0.009 0.000 0.317 178 G C -0.718 174.239 174.900 0.095 0.000 1.246 178 G CA -0.382 44.771 45.100 0.089 0.000 1.012 178 G HN 1.062 nan 8.290 nan 0.000 0.494 179 A N -0.245 122.626 122.820 0.085 0.000 2.337 179 A HA 0.843 5.168 4.320 0.009 0.000 0.329 179 A C 0.313 177.905 177.584 0.014 0.000 1.146 179 A CA -0.209 51.875 52.037 0.078 0.000 0.800 179 A CB 1.244 20.352 19.000 0.179 0.000 1.220 179 A HN 1.291 nan 8.150 nan 0.000 0.472 180 T N -0.710 113.886 114.554 0.069 0.000 2.950 180 T HA 0.696 5.051 4.350 0.009 0.000 0.288 180 T C -0.412 174.391 174.700 0.172 0.000 1.035 180 T CA -0.451 61.711 62.100 0.103 0.000 1.028 180 T CB 1.465 70.410 68.868 0.129 0.000 1.109 180 T HN 0.727 nan 8.240 nan 0.000 0.514 181 D N 0.162 120.651 120.400 0.148 0.000 2.549 181 D HA 0.260 4.906 4.640 0.009 0.000 0.270 181 D C 0.958 177.318 176.300 0.102 0.000 1.181 181 D CA -0.750 53.346 54.000 0.159 0.000 1.070 181 D CB 0.423 41.240 40.800 0.029 0.000 1.154 181 D HN 0.399 nan 8.370 nan 0.000 0.602 182 Q N -0.761 118.867 119.800 -0.286 0.000 2.364 182 Q HA 0.050 4.395 4.340 0.009 0.000 0.207 182 Q C 0.750 176.605 176.000 -0.240 0.000 0.970 182 Q CA 1.007 56.440 55.803 -0.618 0.000 0.888 182 Q CB -0.310 27.919 28.738 -0.849 0.000 0.951 182 Q HN 0.376 nan 8.270 nan 0.000 0.469 183 N N 0.470 119.088 118.700 -0.136 0.000 2.398 183 N HA 0.006 4.752 4.740 0.009 0.000 0.188 183 N C -0.436 175.048 175.510 -0.043 0.000 1.122 183 N CA 0.146 53.147 53.050 -0.080 0.000 0.866 183 N CB 0.342 38.789 38.487 -0.067 0.000 0.970 183 N HN 0.140 nan 8.380 nan 0.000 0.462 184 N N 0.609 119.304 118.700 -0.008 0.000 2.776 184 N HA -0.156 4.589 4.740 0.009 0.000 0.249 184 N C -1.060 174.440 175.510 -0.017 0.000 1.111 184 N CA 0.555 53.598 53.050 -0.011 0.000 0.711 184 N CB -1.524 36.931 38.487 -0.054 0.000 1.065 184 N HN 0.320 nan 8.380 nan 0.000 0.556 185 N N 0.527 119.249 118.700 0.037 0.000 2.443 185 N HA 0.239 4.985 4.740 0.009 0.000 0.293 185 N C 0.330 175.930 175.510 0.151 0.000 1.159 185 N CA -0.519 52.592 53.050 0.101 0.000 0.904 185 N CB 1.371 39.877 38.487 0.032 0.000 1.214 185 N HN 0.199 nan 8.380 nan 0.000 0.513 186 R N 0.776 121.382 120.500 0.176 0.000 2.442 186 R HA 0.319 4.664 4.340 0.009 0.000 0.291 186 R C -0.244 175.962 176.300 -0.156 0.000 1.069 186 R CA -0.390 55.688 56.100 -0.036 0.000 1.022 186 R CB 0.278 30.380 30.300 -0.329 0.000 0.976 186 R HN 0.604 nan 8.270 nan 0.000 0.443 187 A N 3.124 125.779 122.820 -0.277 0.000 2.445 187 A HA 0.089 4.415 4.320 0.009 0.000 0.242 187 A C 1.361 178.627 177.584 -0.531 0.000 1.075 187 A CA 0.231 51.963 52.037 -0.509 0.000 0.777 187 A CB 0.453 18.884 19.000 -0.947 0.000 1.013 187 A HN 1.031 nan 8.150 nan 0.000 0.493 188 S N 1.433 116.920 115.700 -0.354 0.000 2.387 188 S HA -0.256 4.220 4.470 0.009 0.000 0.230 188 S C 1.298 175.850 174.600 -0.079 0.000 1.035 188 S CA 1.975 60.087 58.200 -0.146 0.000 1.014 188 S CB -0.856 62.337 63.200 -0.010 0.000 0.836 188 S HN 1.155 nan 8.310 nan 0.000 0.466 189 F N 2.084 122.064 119.950 0.050 0.000 2.710 189 F HA 0.442 4.974 4.527 0.009 0.000 0.298 189 F C 1.013 176.851 175.800 0.063 0.000 1.137 189 F CA -0.407 57.624 58.000 0.052 0.000 1.444 189 F CB -1.019 38.008 39.000 0.045 0.000 1.111 189 F HN 0.128 nan 8.300 nan 0.000 0.580 190 S N 1.592 117.239 115.700 -0.087 0.000 2.488 190 S HA 0.099 4.575 4.470 0.009 0.000 0.278 190 S C 0.107 174.795 174.600 0.147 0.000 1.259 190 S CA -0.483 57.757 58.200 0.066 0.000 1.061 190 S CB 0.039 63.174 63.200 -0.107 0.000 0.910 190 S HN 0.490 nan 8.310 nan 0.000 0.491 191 Q N 2.679 122.557 119.800 0.129 0.000 2.392 191 Q HA 0.363 4.709 4.340 0.009 0.000 0.262 191 Q C -0.572 175.467 176.000 0.066 0.000 1.003 191 Q CA 0.160 55.982 55.803 0.031 0.000 0.888 191 Q CB 0.607 29.321 28.738 -0.040 0.000 1.260 191 Q HN 0.818 nan 8.270 nan 0.000 0.435 192 Y N -1.474 118.780 120.300 -0.077 0.000 2.829 192 Y HA 0.830 5.385 4.550 0.009 0.000 0.322 192 Y C 0.082 175.932 175.900 -0.084 0.000 1.357 192 Y CA -0.413 57.629 58.100 -0.096 0.000 1.081 192 Y CB 0.690 39.060 38.460 -0.150 0.000 1.339 192 Y HN 0.787 nan 8.280 nan 0.000 0.469 193 G N -0.012 108.819 108.800 0.052 0.000 2.342 193 G HA2 0.430 4.395 3.960 0.009 0.000 0.220 193 G HA3 0.430 4.395 3.960 0.009 0.000 0.220 193 G C -1.069 173.816 174.900 -0.025 0.000 1.243 193 G CA -0.380 44.691 45.100 -0.048 0.000 1.083 193 G HN 1.559 nan 8.290 nan 0.000 0.500 194 A N -0.419 122.371 122.820 -0.049 0.000 2.488 194 A HA 0.661 4.986 4.320 0.009 0.000 0.249 194 A C 1.849 179.399 177.584 -0.056 0.000 1.083 194 A CA 2.259 54.275 52.037 -0.036 0.000 0.768 194 A CB -0.100 18.880 19.000 -0.034 0.000 1.017 194 A HN 2.928 nan 8.150 nan 0.000 0.496 195 G N 0.800 109.583 108.800 -0.029 0.000 2.234 195 G HA2 -0.138 3.827 3.960 0.009 0.000 0.235 195 G HA3 -0.138 3.827 3.960 0.009 0.000 0.235 195 G C 0.216 175.104 174.900 -0.018 0.000 0.997 195 G CA 0.179 45.260 45.100 -0.032 0.000 0.623 195 G HN 1.637 nan 8.290 nan 0.000 0.514 196 L N 2.038 123.255 121.223 -0.010 0.000 2.534 196 L HA 0.439 4.784 4.340 0.009 0.000 0.271 196 L C 0.914 177.804 176.870 0.032 0.000 1.178 196 L CA 0.868 55.716 54.840 0.014 0.000 0.907 196 L CB 0.494 42.571 42.059 0.030 0.000 1.164 196 L HN 0.204 nan 8.230 nan 0.000 0.482 197 D N 4.898 125.321 120.400 0.039 0.000 2.338 197 D HA 0.222 4.867 4.640 0.009 0.000 0.224 197 D C 0.280 176.613 176.300 0.055 0.000 0.967 197 D CA 0.841 54.868 54.000 0.045 0.000 0.896 197 D CB 0.952 41.780 40.800 0.046 0.000 1.028 197 D HN 0.504 nan 8.370 nan 0.000 0.493 198 I N -0.088 120.519 120.570 0.063 0.000 3.099 198 I HA 0.165 4.341 4.170 0.009 0.000 0.308 198 I C -1.881 174.284 176.117 0.080 0.000 1.405 198 I CA -0.856 60.485 61.300 0.069 0.000 0.953 198 I CB 2.255 40.289 38.000 0.057 0.000 1.324 198 I HN -0.199 nan 8.210 nan 0.000 0.495 199 V N 1.553 121.517 119.914 0.084 0.000 3.141 199 V HA 1.093 5.218 4.120 0.009 0.000 0.312 199 V C -0.765 175.353 176.094 0.040 0.000 1.157 199 V CA 0.014 62.365 62.300 0.085 0.000 1.041 199 V CB 1.366 33.277 31.823 0.147 0.000 1.071 199 V HN 1.250 nan 8.190 nan 0.000 0.441 200 A N 1.751 124.579 122.820 0.014 0.000 2.599 200 A HA 0.950 5.275 4.320 0.009 0.000 0.290 200 A C -3.334 174.159 177.584 -0.151 0.000 1.101 200 A CA -1.588 50.392 52.037 -0.096 0.000 0.674 200 A CB 1.375 20.326 19.000 -0.082 0.000 1.277 200 A HN 0.715 nan 8.150 nan 0.000 0.419 201 P HA 0.255 nan 4.420 nan 0.000 0.263 201 P C 0.664 177.837 177.300 -0.212 0.000 1.195 201 P CA 1.051 63.891 63.100 -0.433 0.000 0.762 201 P CB 0.639 31.685 31.700 -1.090 0.000 0.799 202 G N 1.864 110.711 108.800 0.078 0.000 3.815 202 G HA2 0.274 4.240 3.960 0.009 0.000 0.265 202 G HA3 0.274 4.240 3.960 0.009 0.000 0.265 202 G C -0.517 174.617 174.900 0.389 0.000 1.026 202 G CA 0.082 45.328 45.100 0.243 0.000 0.868 202 G HN 0.400 nan 8.290 nan 0.000 0.476 203 V N 1.457 121.634 119.914 0.439 0.000 2.540 203 V HA 0.439 4.564 4.120 0.009 0.000 0.302 203 V C 0.416 176.813 176.094 0.504 0.000 1.035 203 V CA -0.954 61.620 62.300 0.457 0.000 0.873 203 V CB 1.610 33.670 31.823 0.394 0.000 0.992 203 V HN 0.477 nan 8.190 nan 0.000 0.428 204 N N 3.140 122.046 118.700 0.343 0.000 2.714 204 N HA -0.160 4.585 4.740 0.009 0.000 0.253 204 N C -0.740 175.008 175.510 0.396 0.000 1.024 204 N CA 0.263 53.512 53.050 0.332 0.000 0.726 204 N CB -0.172 38.500 38.487 0.308 0.000 0.908 204 N HN 0.445 nan 8.380 nan 0.000 0.542 205 V N 2.215 122.296 119.914 0.279 0.000 2.385 205 V HA 0.164 4.289 4.120 0.009 0.000 0.269 205 V C 0.785 177.041 176.094 0.270 0.000 1.043 205 V CA -0.212 62.222 62.300 0.224 0.000 0.906 205 V CB 1.400 33.358 31.823 0.224 0.000 0.995 205 V HN 0.330 nan 8.190 nan 0.000 0.467 206 Q N 3.271 123.173 119.800 0.170 0.000 2.267 206 Q HA 0.567 4.912 4.340 0.009 0.000 0.255 206 Q C -0.258 175.728 176.000 -0.025 0.000 0.923 206 Q CA 0.106 55.991 55.803 0.137 0.000 0.925 206 Q CB 1.256 30.059 28.738 0.108 0.000 1.195 206 Q HN 0.819 nan 8.270 nan 0.000 0.417 207 S N 1.217 116.836 115.700 -0.135 0.000 2.672 207 S HA 0.430 4.906 4.470 0.009 0.000 0.271 207 S C -1.163 173.368 174.600 -0.115 0.000 1.171 207 S CA -0.411 57.588 58.200 -0.335 0.000 0.817 207 S CB 1.196 63.795 63.200 -1.002 0.000 1.150 207 S HN 0.765 nan 8.310 nan 0.000 0.478 208 T N 0.719 115.155 114.554 -0.196 0.000 2.932 208 T HA 0.453 4.808 4.350 0.009 0.000 0.312 208 T C -0.819 173.800 174.700 -0.135 0.000 1.071 208 T CA 0.226 62.086 62.100 -0.401 0.000 1.128 208 T CB 0.251 68.668 68.868 -0.751 0.000 0.984 208 T HN 0.544 nan 8.240 nan 0.000 0.549 209 Y N 2.122 122.269 120.300 -0.256 0.000 2.571 209 Y HA 0.483 5.039 4.550 0.010 0.000 0.341 209 Y C -2.774 173.138 175.900 0.019 0.000 1.076 209 Y CA -2.532 55.541 58.100 -0.046 0.000 1.029 209 Y CB 2.155 40.628 38.460 0.021 0.000 1.308 209 Y HN 0.524 nan 8.280 nan 0.000 0.461 210 P HA 0.276 nan 4.420 nan 0.000 0.269 210 P C -0.057 177.205 177.300 -0.065 0.000 1.215 210 P CA 1.736 64.729 63.100 -0.179 0.000 0.780 210 P CB 0.633 32.168 31.700 -0.275 0.000 0.898 211 G N 0.948 109.715 108.800 -0.055 0.000 2.140 211 G HA2 -0.223 3.743 3.960 0.009 0.000 0.211 211 G HA3 -0.223 3.743 3.960 0.009 0.000 0.211 211 G C 0.230 175.080 174.900 -0.084 0.000 1.013 211 G CA 0.018 45.093 45.100 -0.042 0.000 0.705 211 G HN 0.550 nan 8.290 nan 0.000 0.508 212 S N -1.418 114.172 115.700 -0.183 0.000 3.550 212 S HA -0.147 4.329 4.470 0.009 0.000 0.372 212 S C 0.633 175.045 174.600 -0.314 0.000 0.966 212 S CA 2.221 60.145 58.200 -0.459 0.000 1.229 212 S CB -1.432 61.548 63.200 -0.366 0.000 0.917 212 S HN 1.909 nan 8.310 nan 0.000 0.496 213 T N -0.996 113.462 114.554 -0.161 0.000 2.591 213 T HA 0.776 5.131 4.350 0.009 0.000 0.274 213 T C -1.773 172.656 174.700 -0.452 0.000 0.945 213 T CA -0.551 61.442 62.100 -0.179 0.000 1.087 213 T CB 0.910 69.816 68.868 0.064 0.000 1.416 213 T HN 0.200 nan 8.240 nan 0.000 0.514 214 Y N -0.398 120.025 120.300 0.205 0.000 2.524 214 Y HA 0.777 5.332 4.550 0.009 0.000 0.347 214 Y C 0.035 175.969 175.900 0.057 0.000 1.005 214 Y CA -0.900 57.281 58.100 0.135 0.000 1.025 214 Y CB 2.293 40.801 38.460 0.081 0.000 1.275 214 Y HN 0.876 nan 8.280 nan 0.000 0.460 215 A N 0.672 123.571 122.820 0.131 0.000 2.594 215 A HA 0.830 5.156 4.320 0.009 0.000 0.295 215 A C -1.413 176.251 177.584 0.133 0.000 1.071 215 A CA -0.861 51.149 52.037 -0.046 0.000 0.685 215 A CB 1.391 20.030 19.000 -0.602 0.000 1.285 215 A HN 0.531 nan 8.150 nan 0.000 0.405 216 S N 0.589 116.329 115.700 0.067 0.000 2.451 216 S HA 0.762 5.238 4.470 0.009 0.000 0.301 216 S C -0.485 174.122 174.600 0.012 0.000 1.116 216 S CA -0.359 57.927 58.200 0.144 0.000 1.093 216 S CB 0.593 63.868 63.200 0.125 0.000 1.017 216 S HN 0.541 nan 8.310 nan 0.000 0.482 217 L N 2.538 123.737 121.223 -0.039 0.000 2.277 217 L HA 0.662 5.007 4.340 0.009 0.000 0.254 217 L C -0.594 176.254 176.870 -0.037 0.000 1.044 217 L CA -1.103 53.633 54.840 -0.172 0.000 0.842 217 L CB 1.629 43.397 42.059 -0.485 0.000 1.422 217 L HN 0.463 nan 8.230 nan 0.000 0.422 218 N N 0.039 118.696 118.700 -0.071 0.000 2.229 218 N HA 0.817 5.562 4.740 0.009 0.000 0.298 218 N C -0.663 174.730 175.510 -0.196 0.000 1.114 218 N CA -0.323 52.710 53.050 -0.027 0.000 0.776 218 N CB 2.537 40.984 38.487 -0.066 0.000 1.501 218 N HN 0.836 nan 8.380 nan 0.000 0.474 219 G N -0.614 108.125 108.800 -0.100 0.000 2.350 219 G HA2 0.151 4.116 3.960 0.009 0.000 0.304 219 G HA3 0.151 4.116 3.960 0.009 0.000 0.304 219 G C -0.457 174.574 174.900 0.218 0.000 1.421 219 G CA -0.604 44.388 45.100 -0.180 0.000 0.934 219 G HN 0.597 nan 8.290 nan 0.000 0.632 223 A N -0.084 122.868 122.820 0.221 0.000 1.872 223 A HA -0.022 4.304 4.320 0.009 0.000 0.214 223 A C 1.911 179.630 177.584 0.224 0.000 1.187 223 A CA 2.402 54.570 52.037 0.218 0.000 0.614 223 A CB -1.083 18.008 19.000 0.150 0.000 0.826 223 A HN 0.452 nan 8.150 nan 0.000 0.442 224 T N 1.266 115.917 114.554 0.161 0.000 2.620 224 T HA -0.154 4.201 4.350 0.009 0.000 0.267 224 T C -0.236 174.532 174.700 0.114 0.000 1.044 224 T CA 2.063 64.239 62.100 0.128 0.000 1.161 224 T CB -1.480 67.455 68.868 0.111 0.000 0.862 224 T HN 0.521 nan 8.240 nan 0.000 0.438 225 P HA -0.096 nan 4.420 nan 0.000 0.222 225 P C 0.800 178.091 177.300 -0.016 0.000 1.147 225 P CA 1.396 64.500 63.100 0.006 0.000 0.790 225 P CB -0.218 31.445 31.700 -0.061 0.000 0.780 226 H N -0.634 118.438 119.070 0.003 0.000 2.387 226 H HA -0.061 4.500 4.556 0.010 0.000 0.299 226 H C 1.979 177.314 175.328 0.012 0.000 1.090 226 H CA 1.273 57.314 56.048 -0.011 0.000 1.332 226 H CB -0.835 28.901 29.762 -0.043 0.000 1.386 226 H HN -0.069 nan 8.280 nan 0.000 0.516 227 V N 0.376 120.379 119.914 0.149 0.000 2.407 227 V HA -0.153 3.973 4.120 0.009 0.000 0.245 227 V C 2.555 178.705 176.094 0.093 0.000 1.041 227 V CA 1.300 63.664 62.300 0.106 0.000 1.040 227 V CB -0.893 30.988 31.823 0.098 0.000 0.671 227 V HN 0.555 nan 8.190 nan 0.000 0.455 228 A N 0.930 123.802 122.820 0.086 0.000 1.908 228 A HA -0.146 4.179 4.320 0.009 0.000 0.218 228 A C 2.407 180.036 177.584 0.075 0.000 1.181 228 A CA 2.149 54.235 52.037 0.082 0.000 0.627 228 A CB -1.249 17.796 19.000 0.075 0.000 0.818 228 A HN 0.523 nan 8.150 nan 0.000 0.445 229 G N -0.716 108.118 108.800 0.057 0.000 2.418 229 G HA2 0.023 3.989 3.960 0.009 0.000 0.217 229 G HA3 0.023 3.989 3.960 0.009 0.000 0.217 229 G C 1.749 176.688 174.900 0.065 0.000 1.158 229 G CA 1.418 46.548 45.100 0.050 0.000 0.771 229 G HN 0.823 nan 8.290 nan 0.000 0.545 230 A N 1.177 124.040 122.820 0.072 0.000 1.933 230 A HA 0.276 4.602 4.320 0.009 0.000 0.218 230 A C 2.802 180.434 177.584 0.080 0.000 1.175 230 A CA 2.181 54.261 52.037 0.072 0.000 0.628 230 A CB -0.745 18.297 19.000 0.070 0.000 0.814 230 A HN 0.781 nan 8.150 nan 0.000 0.444 231 A N -0.155 122.719 122.820 0.090 0.000 1.933 231 A HA 0.155 4.480 4.320 0.009 0.000 0.218 231 A C 2.458 180.089 177.584 0.079 0.000 1.175 231 A CA 2.009 54.108 52.037 0.102 0.000 0.628 231 A CB -0.889 18.178 19.000 0.111 0.000 0.814 231 A HN 1.037 nan 8.150 nan 0.000 0.444 232 A N -0.222 122.638 122.820 0.068 0.000 1.930 232 A HA 0.022 4.347 4.320 0.009 0.000 0.217 232 A C 2.135 179.730 177.584 0.018 0.000 1.175 232 A CA 1.335 53.399 52.037 0.045 0.000 0.627 232 A CB -0.541 18.496 19.000 0.061 0.000 0.815 232 A HN 0.478 nan 8.150 nan 0.000 0.443 233 L N -0.640 120.603 121.223 0.034 0.000 2.017 233 L HA -0.172 4.173 4.340 0.009 0.000 0.208 233 L C 2.520 179.381 176.870 -0.015 0.000 1.073 233 L CA 1.250 56.105 54.840 0.024 0.000 0.745 233 L CB -0.754 41.334 42.059 0.048 0.000 0.894 233 L HN 0.234 nan 8.230 nan 0.000 0.432 234 V N -0.027 119.889 119.914 0.003 0.000 2.358 234 V HA -0.260 3.866 4.120 0.009 0.000 0.246 234 V C 2.586 178.592 176.094 -0.146 0.000 1.047 234 V CA 1.812 64.087 62.300 -0.042 0.000 1.035 234 V CB -0.482 31.400 31.823 0.098 0.000 0.658 234 V HN 0.366 nan 8.190 nan 0.000 0.452 235 K N 0.598 120.953 120.400 -0.075 0.000 2.057 235 K HA -0.224 4.102 4.320 0.009 0.000 0.207 235 K C 2.227 178.723 176.600 -0.173 0.000 1.049 235 K CA 1.831 58.046 56.287 -0.119 0.000 0.931 235 K CB -0.572 31.872 32.500 -0.093 0.000 0.714 235 K HN 0.538 nan 8.250 nan 0.000 0.440 236 Q N 0.264 119.985 119.800 -0.130 0.000 2.084 236 Q HA -0.216 4.129 4.340 0.009 0.000 0.202 236 Q C 1.989 177.898 176.000 -0.152 0.000 0.978 236 Q CA 2.035 57.766 55.803 -0.120 0.000 0.844 236 Q CB -0.141 28.555 28.738 -0.070 0.000 0.898 236 Q HN 0.333 nan 8.270 nan 0.000 0.426 237 K N -0.131 120.161 120.400 -0.179 0.000 2.148 237 K HA -0.058 4.268 4.320 0.009 0.000 0.204 237 K C -0.008 176.380 176.600 -0.352 0.000 1.050 237 K CA 1.135 57.286 56.287 -0.226 0.000 0.942 237 K CB 0.323 32.691 32.500 -0.220 0.000 0.724 237 K HN 0.165 nan 8.250 nan 0.000 0.446 238 N N 0.941 119.343 118.700 -0.498 0.000 2.813 238 N HA 0.131 4.877 4.740 0.009 0.000 0.282 238 N C -2.478 172.779 175.510 -0.423 0.000 1.748 238 N CA -1.121 51.491 53.050 -0.730 0.000 0.860 238 N CB 1.647 39.022 38.487 -1.854 0.000 1.204 238 N HN 0.070 nan 8.380 nan 0.000 0.490 239 P HA -0.137 nan 4.420 nan 0.000 0.220 239 P C 1.371 178.637 177.300 -0.056 0.000 1.144 239 P CA 1.262 64.279 63.100 -0.137 0.000 0.800 239 P CB 0.247 31.882 31.700 -0.108 0.000 0.772 240 S N -3.970 111.717 115.700 -0.021 0.000 2.528 240 S HA -0.013 4.463 4.470 0.009 0.000 0.219 240 S C 0.503 175.250 174.600 0.245 0.000 0.985 240 S CA -0.518 57.742 58.200 0.100 0.000 0.914 240 S CB -0.812 62.459 63.200 0.119 0.000 0.776 240 S HN -0.044 nan 8.310 nan 0.000 0.526 241 W N 4.204 125.487 121.300 -0.029 0.000 2.181 241 W HA 0.490 5.155 4.660 0.008 0.000 0.335 241 W C 1.060 177.578 176.519 -0.001 0.000 1.310 241 W CA -1.412 55.921 57.345 -0.021 0.000 1.226 241 W CB 0.069 29.508 29.460 -0.035 0.000 1.155 241 W HN 0.306 nan 8.180 nan 0.000 0.565 242 S N 1.739 117.555 115.700 0.193 0.000 2.655 242 S HA 0.105 4.580 4.470 0.009 0.000 0.265 242 S C 1.229 175.906 174.600 0.128 0.000 1.240 242 S CA -0.161 58.110 58.200 0.118 0.000 0.986 242 S CB 0.677 63.906 63.200 0.048 0.000 0.985 242 S HN 0.510 nan 8.310 nan 0.000 0.562 243 N N 1.033 119.795 118.700 0.103 0.000 2.061 243 N HA -0.164 4.582 4.740 0.009 0.000 0.193 243 N C 1.475 177.033 175.510 0.080 0.000 1.030 243 N CA 1.782 54.893 53.050 0.101 0.000 0.856 243 N CB -1.561 36.976 38.487 0.083 0.000 1.023 243 N HN 0.389 nan 8.380 nan 0.000 0.424 244 V N 1.097 121.037 119.914 0.042 0.000 2.287 244 V HA -0.266 3.859 4.120 0.009 0.000 0.248 244 V C 2.660 178.744 176.094 -0.018 0.000 1.053 244 V CA 2.008 64.315 62.300 0.012 0.000 1.027 244 V CB -0.913 30.905 31.823 -0.009 0.000 0.646 244 V HN 0.333 nan 8.190 nan 0.000 0.447 245 Q N -0.563 119.193 119.800 -0.073 0.000 2.061 245 Q HA -0.202 4.144 4.340 0.009 0.000 0.204 245 Q C 2.230 178.203 176.000 -0.045 0.000 0.984 245 Q CA 2.082 57.739 55.803 -0.244 0.000 0.846 245 Q CB -0.303 28.064 28.738 -0.617 0.000 0.902 245 Q HN 0.599 nan 8.270 nan 0.000 0.421 246 I N 0.249 120.928 120.570 0.181 0.000 2.179 246 I HA -0.305 3.871 4.170 0.009 0.000 0.242 246 I C 2.673 178.921 176.117 0.218 0.000 1.088 246 I CA 1.165 62.657 61.300 0.320 0.000 1.357 246 I CB -0.327 37.838 38.000 0.276 0.000 1.051 246 I HN 0.180 nan 8.210 nan 0.000 0.409 247 R N 1.242 121.823 120.500 0.135 0.000 2.073 247 R HA -0.184 4.161 4.340 0.009 0.000 0.234 247 R C 1.985 178.336 176.300 0.086 0.000 1.134 247 R CA 1.883 58.044 56.100 0.102 0.000 0.952 247 R CB -0.224 30.122 30.300 0.076 0.000 0.850 247 R HN 0.393 nan 8.270 nan 0.000 0.433 248 N N -0.117 118.618 118.700 0.059 0.000 2.270 248 N HA -0.163 4.582 4.740 0.009 0.000 0.181 248 N C 1.603 177.165 175.510 0.086 0.000 1.016 248 N CA 1.104 54.179 53.050 0.041 0.000 0.870 248 N CB -0.444 38.039 38.487 -0.007 0.000 0.979 248 N HN 0.400 nan 8.380 nan 0.000 0.431 249 H N 1.306 120.393 119.070 0.030 0.000 2.357 249 H HA 0.136 4.697 4.556 0.009 0.000 0.301 249 H C 2.124 177.515 175.328 0.106 0.000 1.082 249 H CA 1.042 57.151 56.048 0.101 0.000 1.342 249 H CB -0.249 29.689 29.762 0.294 0.000 1.389 249 H HN 0.055 nan 8.280 nan 0.000 0.511 250 L N 0.060 121.347 121.223 0.106 0.000 2.012 250 L HA -0.219 4.127 4.340 0.009 0.000 0.210 250 L C 2.458 179.321 176.870 -0.012 0.000 1.073 250 L CA 1.723 56.582 54.840 0.032 0.000 0.748 250 L CB -0.346 41.765 42.059 0.086 0.000 0.891 250 L HN 0.287 nan 8.230 nan 0.000 0.431 251 K N -0.288 120.119 120.400 0.012 0.000 2.026 251 K HA -0.137 4.188 4.320 0.009 0.000 0.208 251 K C 1.887 178.476 176.600 -0.019 0.000 1.048 251 K CA 1.389 57.680 56.287 0.007 0.000 0.929 251 K CB -0.170 32.344 32.500 0.023 0.000 0.713 251 K HN 0.238 nan 8.250 nan 0.000 0.439 252 N N 0.194 118.874 118.700 -0.033 0.000 2.309 252 N HA -0.104 4.641 4.740 0.009 0.000 0.182 252 N C 1.584 177.043 175.510 -0.084 0.000 1.018 252 N CA 1.633 54.657 53.050 -0.043 0.000 0.876 252 N CB -0.166 38.310 38.487 -0.019 0.000 0.972 252 N HN 0.360 nan 8.380 nan 0.000 0.434 253 T N -3.124 111.343 114.554 -0.146 0.000 3.069 253 T HA 0.506 4.862 4.350 0.009 0.000 0.252 253 T C 0.657 175.306 174.700 -0.085 0.000 1.053 253 T CA -0.392 61.618 62.100 -0.150 0.000 0.964 253 T CB 0.117 68.819 68.868 -0.277 0.000 1.005 253 T HN 0.118 nan 8.240 nan 0.000 0.532 254 A N 1.560 124.345 122.820 -0.058 0.000 2.366 254 A HA 0.538 4.863 4.320 0.009 0.000 0.249 254 A C 0.464 178.024 177.584 -0.041 0.000 1.084 254 A CA -0.327 51.688 52.037 -0.038 0.000 0.794 254 A CB -0.030 18.960 19.000 -0.018 0.000 1.034 254 A HN 0.376 nan 8.150 nan 0.000 0.491 255 T N 1.851 116.378 114.554 -0.045 0.000 2.749 255 T HA 0.319 4.675 4.350 0.009 0.000 0.295 255 T C 0.570 175.224 174.700 -0.078 0.000 0.936 255 T CA 0.153 62.219 62.100 -0.057 0.000 1.060 255 T CB 0.601 69.433 68.868 -0.059 0.000 0.904 255 T HN 0.782 nan 8.240 nan 0.000 0.500 256 S N 3.110 118.767 115.700 -0.071 0.000 2.546 256 S HA 0.126 4.601 4.470 0.009 0.000 0.290 256 S C 0.857 175.357 174.600 -0.167 0.000 1.290 256 S CA -0.366 57.780 58.200 -0.090 0.000 1.069 256 S CB -0.084 63.083 63.200 -0.055 0.000 0.846 256 S HN 0.656 nan 8.310 nan 0.000 0.495 257 L N 4.697 125.746 121.223 -0.290 0.000 2.906 257 L HA 0.416 4.761 4.340 0.009 0.000 0.255 257 L C 1.074 177.630 176.870 -0.523 0.000 1.166 257 L CA 0.187 54.702 54.840 -0.542 0.000 0.977 257 L CB -0.321 41.136 42.059 -1.002 0.000 1.313 257 L HN 0.996 nan 8.230 nan 0.000 0.549 258 G N -0.360 108.321 108.800 -0.199 0.000 2.318 258 G HA2 -0.175 3.791 3.960 0.009 0.000 0.367 258 G HA3 -0.175 3.791 3.960 0.009 0.000 0.367 258 G C -0.519 174.494 174.900 0.187 0.000 1.260 258 G CA -0.353 44.758 45.100 0.017 0.000 1.055 258 G HN -0.094 nan 8.290 nan 0.000 0.484 259 S N -0.202 115.624 115.700 0.210 0.000 2.711 259 S HA 0.212 4.687 4.470 0.009 0.000 0.320 259 S C 2.134 176.837 174.600 0.172 0.000 1.240 259 S CA 1.766 60.049 58.200 0.137 0.000 1.034 259 S CB 0.292 63.518 63.200 0.043 0.000 0.741 259 S HN 2.139 nan 8.310 nan 0.000 0.496 260 T N 1.992 116.604 114.554 0.097 0.000 3.085 260 T HA -0.057 4.299 4.350 0.009 0.000 0.263 260 T C 1.653 176.391 174.700 0.064 0.000 1.127 260 T CA 1.205 63.360 62.100 0.091 0.000 1.103 260 T CB -0.336 68.570 68.868 0.063 0.000 0.921 260 T HN 0.735 nan 8.240 nan 0.000 0.510 261 N N 0.829 119.554 118.700 0.041 0.000 2.188 261 N HA -0.021 4.724 4.740 0.009 0.000 0.184 261 N C 1.845 177.379 175.510 0.041 0.000 1.018 261 N CA 0.978 54.060 53.050 0.055 0.000 0.858 261 N CB -0.138 38.383 38.487 0.058 0.000 0.989 261 N HN 0.447 nan 8.380 nan 0.000 0.426 262 L N -0.811 120.304 121.223 -0.180 0.000 2.298 262 L HA 0.014 4.359 4.340 0.009 0.000 0.209 262 L C 0.902 177.429 176.870 -0.572 0.000 1.084 262 L CA 0.573 55.076 54.840 -0.561 0.000 0.816 262 L CB -0.014 41.485 42.059 -0.934 0.000 0.967 262 L HN 0.180 nan 8.230 nan 0.000 0.460 263 Y N -0.963 119.323 120.300 -0.023 0.000 2.527 263 Y HA 0.396 4.952 4.550 0.009 0.000 0.247 263 Y C 1.562 177.466 175.900 0.007 0.000 1.138 263 Y CA 0.090 58.183 58.100 -0.012 0.000 1.228 263 Y CB 0.085 38.528 38.460 -0.029 0.000 1.252 263 Y HN 0.150 nan 8.280 nan 0.000 0.531 264 G N 0.670 109.548 108.800 0.130 0.000 2.582 264 G HA2 -0.378 3.588 3.960 0.009 0.000 0.288 264 G HA3 -0.378 3.588 3.960 0.009 0.000 0.288 264 G C 1.339 176.296 174.900 0.096 0.000 1.247 264 G CA 0.557 45.712 45.100 0.093 0.000 0.972 264 G HN 0.222 nan 8.290 nan 0.000 0.557 265 S N 1.243 116.983 115.700 0.066 0.000 2.474 265 S HA 0.362 4.838 4.470 0.009 0.000 0.235 265 S C 1.295 175.915 174.600 0.033 0.000 0.997 265 S CA 1.937 60.162 58.200 0.042 0.000 0.949 265 S CB -0.686 62.530 63.200 0.027 0.000 0.766 265 S HN 2.358 nan 8.310 nan 0.000 0.517 266 G N 0.275 109.107 108.800 0.053 0.000 2.316 266 G HA2 0.047 4.012 3.960 0.009 0.000 0.349 266 G HA3 0.047 4.012 3.960 0.009 0.000 0.349 266 G C -1.405 173.500 174.900 0.009 0.000 1.274 266 G CA -0.776 44.323 45.100 -0.002 0.000 1.018 266 G HN 0.266 nan 8.290 nan 0.000 0.486 267 L N 0.732 121.934 121.223 -0.035 0.000 2.360 267 L HA 0.660 5.005 4.340 0.009 0.000 0.276 267 L C 1.118 177.977 176.870 -0.018 0.000 1.121 267 L CA -0.207 54.619 54.840 -0.024 0.000 0.845 267 L CB 1.232 43.263 42.059 -0.047 0.000 1.143 267 L HN 1.186 nan 8.230 nan 0.000 0.452 268 V N 6.062 125.971 119.914 -0.007 0.000 2.788 268 V HA 0.123 4.249 4.120 0.009 0.000 0.307 268 V C -0.082 176.003 176.094 -0.014 0.000 1.069 268 V CA 0.063 62.362 62.300 -0.001 0.000 1.173 268 V CB 0.712 32.547 31.823 0.020 0.000 0.925 268 V HN 1.006 nan 8.190 nan 0.000 0.492 269 N N 4.603 123.294 118.700 -0.016 0.000 2.609 269 N HA 0.466 5.211 4.740 0.009 0.000 0.268 269 N C 0.288 175.788 175.510 -0.016 0.000 1.106 269 N CA 0.137 53.174 53.050 -0.022 0.000 0.823 269 N CB 1.622 40.091 38.487 -0.031 0.000 1.263 269 N HN 0.726 nan 8.380 nan 0.000 0.533 270 A N 2.176 124.990 122.820 -0.012 0.000 2.119 270 A HA -0.060 4.266 4.320 0.009 0.000 0.217 270 A C 1.735 179.310 177.584 -0.014 0.000 1.153 270 A CA 0.779 52.812 52.037 -0.006 0.000 0.692 270 A CB -0.134 18.858 19.000 -0.014 0.000 0.799 270 A HN 0.665 nan 8.150 nan 0.000 0.458 271 E N 0.721 120.907 120.200 -0.024 0.000 2.033 271 E HA -0.064 4.292 4.350 0.009 0.000 0.189 271 E C 2.150 178.747 176.600 -0.004 0.000 0.979 271 E CA 1.268 57.657 56.400 -0.020 0.000 0.802 271 E CB -0.366 29.319 29.700 -0.025 0.000 0.763 271 E HN 0.414 nan 8.360 nan 0.000 0.449 272 A N 1.288 124.101 122.820 -0.012 0.000 1.930 272 A HA 0.000 4.325 4.320 0.009 0.000 0.217 272 A C 2.381 179.962 177.584 -0.005 0.000 1.175 272 A CA 1.944 53.974 52.037 -0.012 0.000 0.627 272 A CB -0.632 18.347 19.000 -0.034 0.000 0.815 272 A HN 0.335 nan 8.150 nan 0.000 0.443 273 A N -0.412 122.401 122.820 -0.012 0.000 2.067 273 A HA 0.022 4.347 4.320 0.009 0.000 0.219 273 A C 1.964 179.659 177.584 0.184 0.000 1.158 273 A CA 1.939 53.999 52.037 0.038 0.000 0.661 273 A CB -0.828 18.197 19.000 0.042 0.000 0.801 273 A HN 0.756 nan 8.150 nan 0.000 0.452 274 T N -3.059 111.551 114.554 0.093 0.000 3.176 274 T HA 0.388 4.744 4.350 0.009 0.000 0.263 274 T C 0.416 175.136 174.700 0.034 0.000 1.021 274 T CA -0.372 61.758 62.100 0.050 0.000 0.905 274 T CB -0.158 68.718 68.868 0.014 0.000 1.057 274 T HN 0.480 nan 8.240 nan 0.000 0.558 275 R N 0.000 120.545 120.500 0.075 0.000 2.786 275 R HA 0.000 4.345 4.340 0.009 0.000 0.208 275 R CA 0.000 56.136 56.100 0.060 0.000 0.921 275 R CB 0.000 30.331 30.300 0.053 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535