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 1s9c_1_H DATA FIRST_RESID 12 DATA SEQUENCE GQKLPPFSYA YTELEAIMYA LGVGASIKDP KDLKFIYEGS SDFSCLPTFG DATA SEQUENCE VIIGQKXXXX XXXXXXXXXX XXXXXVLHGE QYLELYKPLP RAGKLKCEAV DATA SEQUENCE VADVLDKGSG VVIIMDVYSY SXXELICHNQ FSLFLXXXXX XXGKRTSDKV DATA SEQUENCE KVAVAIPNRP PDAVLTDTTS LNQAALYRLS GDWNPLHIDP NFASLAGFDK DATA SEQUENCE PILHGLCTFG FSARRVLQQF ADNDVSRFKA VKARFAKPVY PGQTLQTEMW DATA SEQUENCE KEGNRIHFQT KVQETGDIVI SNAYVDLA 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 12 G C 0.000 174.921 174.900 0.035 0.000 0.946 12 G CA 0.000 45.121 45.100 0.036 0.000 0.502 13 Q N 2.162 121.984 119.800 0.037 0.000 2.292 13 Q HA 0.398 4.737 4.340 -0.001 0.000 0.270 13 Q C 0.283 176.311 176.000 0.045 0.000 1.024 13 Q CA -0.866 54.958 55.803 0.036 0.000 0.768 13 Q CB 1.794 30.548 28.738 0.026 0.000 1.250 13 Q HN 0.626 nan 8.270 nan 0.000 0.447 14 K N 2.958 123.388 120.400 0.050 0.000 2.604 14 K HA -0.073 4.247 4.320 -0.001 0.000 0.277 14 K C -0.990 175.650 176.600 0.065 0.000 0.966 14 K CA 0.649 56.975 56.287 0.064 0.000 0.991 14 K CB 0.426 32.959 32.500 0.054 0.000 0.865 14 K HN 0.597 nan 8.250 nan 0.000 0.511 15 L N 2.677 123.952 121.223 0.087 0.000 2.279 15 L HA 0.458 4.798 4.340 -0.001 0.000 0.262 15 L C -2.161 174.774 176.870 0.107 0.000 1.019 15 L CA -2.630 52.264 54.840 0.091 0.000 0.823 15 L CB 1.899 44.022 42.059 0.105 0.000 1.358 15 L HN 0.649 nan 8.230 nan 0.000 0.432 16 P HA 0.127 nan 4.420 nan 0.000 0.271 16 P C -2.399 175.016 177.300 0.191 0.000 1.226 16 P CA -0.742 62.428 63.100 0.116 0.000 0.765 16 P CB -0.063 31.692 31.700 0.091 0.000 0.835 17 P HA 0.136 nan 4.420 nan 0.000 0.271 17 P C -1.019 176.423 177.300 0.238 0.000 1.218 17 P CA 0.144 63.333 63.100 0.149 0.000 0.780 17 P CB 0.378 32.115 31.700 0.061 0.000 0.901 18 F N -0.890 119.108 119.950 0.081 0.000 2.650 18 F HA 0.739 5.266 4.527 -0.001 0.000 0.320 18 F C -0.778 175.088 175.800 0.110 0.000 1.091 18 F CA -1.203 56.847 58.000 0.083 0.000 0.962 18 F CB 1.141 40.188 39.000 0.078 0.000 1.363 18 F HN 0.386 nan 8.300 nan 0.000 0.482 19 S N 0.397 116.236 115.700 0.231 0.000 2.568 19 S HA 0.727 5.197 4.470 -0.001 0.000 0.293 19 S C -1.923 172.871 174.600 0.323 0.000 1.089 19 S CA -0.666 57.614 58.200 0.134 0.000 0.945 19 S CB 2.016 65.271 63.200 0.092 0.000 1.077 19 S HN 0.965 nan 8.310 nan 0.000 0.485 20 Y N 0.588 120.976 120.300 0.147 0.000 2.442 20 Y HA 0.692 5.241 4.550 -0.001 0.000 0.344 20 Y C -0.738 175.274 175.900 0.186 0.000 0.976 20 Y CA -0.526 57.700 58.100 0.209 0.000 1.040 20 Y CB 1.684 40.288 38.460 0.239 0.000 1.228 20 Y HN 1.187 nan 8.280 nan 0.000 0.451 21 A N 5.442 127.923 122.820 -0.565 0.000 2.435 21 A HA 0.821 5.140 4.320 -0.001 0.000 0.304 21 A C -2.121 175.200 177.584 -0.439 0.000 1.064 21 A CA -0.525 51.306 52.037 -0.343 0.000 0.727 21 A CB 1.080 19.963 19.000 -0.196 0.000 1.284 21 A HN 0.958 nan 8.150 nan 0.000 0.415 22 Y N -1.116 119.096 120.300 -0.147 0.000 2.670 22 Y HA 0.832 5.381 4.550 -0.001 0.000 0.334 22 Y C -0.150 175.785 175.900 0.059 0.000 1.185 22 Y CA -0.385 57.723 58.100 0.013 0.000 1.053 22 Y CB 0.866 39.549 38.460 0.372 0.000 1.298 22 Y HN 0.970 nan 8.280 nan 0.000 0.459 23 T N -2.516 112.199 114.554 0.268 0.000 2.773 23 T HA 0.382 4.731 4.350 -0.001 0.000 0.278 23 T C 0.204 175.043 174.700 0.231 0.000 1.011 23 T CA -0.487 61.699 62.100 0.143 0.000 1.014 23 T CB 1.691 70.588 68.868 0.048 0.000 1.293 23 T HN 0.652 nan 8.240 nan 0.000 0.554 24 E N -0.106 120.158 120.200 0.105 0.000 2.171 24 E HA -0.049 4.300 4.350 -0.001 0.000 0.197 24 E C 1.795 178.449 176.600 0.091 0.000 0.997 24 E CA 1.006 57.455 56.400 0.082 0.000 0.810 24 E CB -0.509 29.029 29.700 -0.271 0.000 0.738 24 E HN 0.526 nan 8.360 nan 0.000 0.467 25 L N 1.304 122.565 121.223 0.063 0.000 1.956 25 L HA -0.252 4.088 4.340 -0.001 0.000 0.216 25 L C 1.735 178.663 176.870 0.097 0.000 1.073 25 L CA 2.037 56.920 54.840 0.072 0.000 0.762 25 L CB -0.552 41.547 42.059 0.067 0.000 0.889 25 L HN -0.060 nan 8.230 nan 0.000 0.433 26 E N 0.222 120.504 120.200 0.138 0.000 2.171 26 E HA -0.192 4.158 4.350 -0.001 0.000 0.197 26 E C 2.128 178.730 176.600 0.003 0.000 0.997 26 E CA 1.477 57.980 56.400 0.172 0.000 0.810 26 E CB -0.698 29.215 29.700 0.355 0.000 0.738 26 E HN 0.682 nan 8.360 nan 0.000 0.467 27 A N 0.621 123.328 122.820 -0.189 0.000 1.841 27 A HA -0.142 4.177 4.320 -0.001 0.000 0.214 27 A C 2.276 179.812 177.584 -0.081 0.000 1.195 27 A CA 1.352 53.098 52.037 -0.485 0.000 0.611 27 A CB -0.714 18.108 19.000 -0.297 0.000 0.835 27 A HN 0.207 nan 8.150 nan 0.000 0.443 28 I N -0.886 119.741 120.570 0.094 0.000 2.208 28 I HA -0.321 3.848 4.170 -0.001 0.000 0.245 28 I C 2.744 178.910 176.117 0.081 0.000 1.097 28 I CA 1.856 63.240 61.300 0.141 0.000 1.363 28 I CB -0.302 37.804 38.000 0.177 0.000 1.051 28 I HN 0.417 nan 8.210 nan 0.000 0.413 29 M N -0.404 119.242 119.600 0.077 0.000 2.149 29 M HA -0.282 4.197 4.480 -0.001 0.000 0.261 29 M C 2.447 178.783 176.300 0.060 0.000 1.064 29 M CA 1.959 57.297 55.300 0.062 0.000 1.102 29 M CB -0.256 32.390 32.600 0.075 0.000 1.369 29 M HN 0.262 nan 8.290 nan 0.000 0.408 30 Y N 0.400 120.687 120.300 -0.023 0.000 2.163 30 Y HA -0.165 4.384 4.550 -0.001 0.000 0.288 30 Y C 2.220 178.105 175.900 -0.024 0.000 1.136 30 Y CA 1.745 59.847 58.100 0.005 0.000 1.147 30 Y CB -0.718 37.811 38.460 0.115 0.000 0.987 30 Y HN 0.249 nan 8.280 nan 0.000 0.509 31 A N 0.700 123.475 122.820 -0.075 0.000 1.892 31 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 31 A C 2.367 179.809 177.584 -0.237 0.000 1.188 31 A CA 2.132 54.046 52.037 -0.205 0.000 0.631 31 A CB -1.284 17.686 19.000 -0.049 0.000 0.822 31 A HN 0.577 nan 8.150 nan 0.000 0.447 32 L N -0.908 120.244 121.223 -0.118 0.000 1.994 32 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 32 L C 2.787 179.575 176.870 -0.135 0.000 1.071 32 L CA 1.240 56.022 54.840 -0.097 0.000 0.745 32 L CB -0.861 41.181 42.059 -0.028 0.000 0.892 32 L HN 0.511 nan 8.230 nan 0.000 0.431 33 G N -1.381 107.347 108.800 -0.120 0.000 2.535 33 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.218 33 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.218 33 G C 1.283 176.108 174.900 -0.126 0.000 1.122 33 G CA 0.455 45.523 45.100 -0.052 0.000 0.769 33 G HN 0.249 nan 8.290 nan 0.000 0.549 34 V N -0.450 119.212 119.914 -0.421 0.000 3.483 34 V HA 0.493 4.612 4.120 -0.001 0.000 0.301 34 V C 1.671 176.964 176.094 -1.335 0.000 1.389 34 V CA 1.199 63.064 62.300 -0.726 0.000 1.101 34 V CB 0.210 31.492 31.823 -0.902 0.000 0.971 34 V HN 0.639 nan 8.190 nan 0.000 0.434 35 G N 0.210 108.460 108.800 -0.915 0.000 2.352 35 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.204 35 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.204 35 G C 0.573 175.240 174.900 -0.389 0.000 1.004 35 G CA -0.007 44.557 45.100 -0.893 0.000 0.648 35 G HN 1.197 nan 8.290 nan 0.000 0.491 36 A N 0.275 122.893 122.820 -0.337 0.000 2.587 36 A HA 0.553 4.873 4.320 -0.001 0.000 0.235 36 A C 0.692 178.236 177.584 -0.066 0.000 1.044 36 A CA 1.814 53.766 52.037 -0.143 0.000 0.754 36 A CB 0.328 19.288 19.000 -0.067 0.000 0.968 36 A HN 1.855 nan 8.150 nan 0.000 0.509 37 S N 1.160 116.849 115.700 -0.018 0.000 2.548 37 S HA 0.456 4.926 4.470 -0.001 0.000 0.276 37 S C 0.578 175.184 174.600 0.010 0.000 1.129 37 S CA -0.196 58.002 58.200 -0.003 0.000 0.931 37 S CB 0.871 64.070 63.200 -0.002 0.000 1.068 37 S HN 1.197 nan 8.310 nan 0.000 0.480 38 I N 2.406 122.981 120.570 0.007 0.000 3.334 38 I HA 0.190 4.360 4.170 -0.001 0.000 0.282 38 I C 1.780 177.893 176.117 -0.005 0.000 1.313 38 I CA 0.556 61.857 61.300 0.001 0.000 1.396 38 I CB -0.193 37.800 38.000 -0.012 0.000 1.054 38 I HN 0.598 nan 8.210 nan 0.000 0.495 39 K N 1.506 121.905 120.400 -0.002 0.000 2.211 39 K HA -0.160 4.160 4.320 -0.001 0.000 0.203 39 K C 0.407 177.004 176.600 -0.005 0.000 1.050 39 K CA 0.955 57.240 56.287 -0.005 0.000 0.945 39 K CB 0.079 32.578 32.500 -0.001 0.000 0.732 39 K HN 0.396 nan 8.250 nan 0.000 0.451 40 D N 0.184 120.583 120.400 -0.002 0.000 2.392 40 D HA 0.146 4.786 4.640 -0.001 0.000 0.228 40 D C -2.083 174.214 176.300 -0.005 0.000 1.074 40 D CA -2.667 51.332 54.000 -0.003 0.000 0.838 40 D CB 1.830 42.632 40.800 0.003 0.000 1.067 40 D HN -0.135 nan 8.370 nan 0.000 0.511 41 P HA -0.165 nan 4.420 nan 0.000 0.217 41 P C 0.880 178.162 177.300 -0.029 0.000 1.151 41 P CA 1.374 64.463 63.100 -0.019 0.000 0.849 41 P CB 0.279 31.967 31.700 -0.020 0.000 0.787 42 K N -0.992 119.390 120.400 -0.031 0.000 2.362 42 K HA -0.117 4.202 4.320 -0.001 0.000 0.200 42 K C 1.077 177.627 176.600 -0.083 0.000 1.046 42 K CA 1.044 57.297 56.287 -0.056 0.000 0.952 42 K CB -0.394 32.087 32.500 -0.031 0.000 0.753 42 K HN 0.159 nan 8.250 nan 0.000 0.466 43 D N 0.666 121.057 120.400 -0.014 0.000 2.347 43 D HA -0.053 4.587 4.640 -0.001 0.000 0.213 43 D C 1.460 177.755 176.300 -0.008 0.000 0.985 43 D CA 0.217 54.248 54.000 0.052 0.000 0.879 43 D CB 0.090 40.954 40.800 0.106 0.000 0.919 43 D HN -0.011 nan 8.370 nan 0.000 0.526 44 L N 1.195 122.399 121.223 -0.030 0.000 2.187 44 L HA -0.157 4.182 4.340 -0.001 0.000 0.213 44 L C 2.002 178.875 176.870 0.006 0.000 1.100 44 L CA 1.544 56.400 54.840 0.027 0.000 0.765 44 L CB -0.302 41.779 42.059 0.037 0.000 0.904 44 L HN -0.108 nan 8.230 nan 0.000 0.437 45 K N -1.360 118.896 120.400 -0.239 0.000 2.211 45 K HA -0.193 4.126 4.320 -0.001 0.000 0.204 45 K C 1.324 177.566 176.600 -0.596 0.000 1.047 45 K CA 1.704 57.702 56.287 -0.483 0.000 0.935 45 K CB -0.121 31.869 32.500 -0.851 0.000 0.728 45 K HN 0.365 nan 8.250 nan 0.000 0.452 46 F N -0.557 119.344 119.950 -0.081 0.000 2.704 46 F HA 0.254 4.781 4.527 -0.001 0.000 0.304 46 F C 1.430 177.254 175.800 0.040 0.000 1.094 46 F CA -0.160 57.741 58.000 -0.166 0.000 1.275 46 F CB 0.340 39.243 39.000 -0.162 0.000 1.073 46 F HN -0.081 nan 8.300 nan 0.000 0.586 47 I N -1.930 118.805 120.570 0.275 0.000 3.790 47 I HA 0.010 4.180 4.170 -0.001 0.000 0.305 47 I C -0.350 175.978 176.117 0.352 0.000 1.253 47 I CA 0.258 61.720 61.300 0.270 0.000 1.355 47 I CB 0.381 38.477 38.000 0.161 0.000 1.137 47 I HN -0.112 nan 8.210 nan 0.000 0.435 48 Y N 3.983 124.411 120.300 0.212 0.000 2.356 48 Y HA 0.200 4.750 4.550 -0.001 0.000 0.334 48 Y C 1.370 177.313 175.900 0.071 0.000 0.958 48 Y CA -1.915 56.249 58.100 0.107 0.000 1.196 48 Y CB 0.630 39.121 38.460 0.052 0.000 1.137 48 Y HN 0.122 nan 8.280 nan 0.000 0.485 49 E N 2.908 122.850 120.200 -0.430 0.000 2.204 49 E HA -0.113 4.237 4.350 -0.001 0.000 0.195 49 E C 1.518 177.573 176.600 -0.908 0.000 0.990 49 E CA 1.287 57.027 56.400 -1.100 0.000 0.821 49 E CB -0.599 28.600 29.700 -0.835 0.000 0.750 49 E HN 0.893 nan 8.360 nan 0.000 0.477 50 G N 1.057 108.981 108.800 -1.461 0.000 2.534 50 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.217 50 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.217 50 G C 0.855 175.242 174.900 -0.855 0.000 1.128 50 G CA 0.399 44.693 45.100 -1.343 0.000 0.784 50 G HN 0.331 nan 8.290 nan 0.000 0.542 51 S N 0.527 115.804 115.700 -0.706 0.000 2.546 51 S HA 0.160 4.629 4.470 -0.001 0.000 0.290 51 S C 2.015 176.577 174.600 -0.064 0.000 1.290 51 S CA 0.476 58.608 58.200 -0.113 0.000 1.069 51 S CB 0.722 63.969 63.200 0.079 0.000 0.846 51 S HN 0.469 nan 8.310 nan 0.000 0.495 52 S N 2.885 118.566 115.700 -0.031 0.000 2.474 52 S HA -0.083 4.386 4.470 -0.001 0.000 0.235 52 S C 1.181 175.781 174.600 0.000 0.000 0.997 52 S CA 1.002 59.190 58.200 -0.019 0.000 0.949 52 S CB -0.158 63.034 63.200 -0.013 0.000 0.766 52 S HN 0.785 nan 8.310 nan 0.000 0.517 53 D N 0.268 120.663 120.400 -0.008 0.000 2.350 53 D HA 0.175 4.814 4.640 -0.001 0.000 0.213 53 D C 0.037 176.302 176.300 -0.058 0.000 1.031 53 D CA -0.778 53.196 54.000 -0.043 0.000 0.861 53 D CB -0.408 40.339 40.800 -0.089 0.000 0.926 53 D HN 0.379 nan 8.370 nan 0.000 0.520 54 F N 1.661 121.532 119.950 -0.132 0.000 2.537 54 F HA -0.086 4.441 4.527 -0.001 0.000 0.402 54 F C 0.037 175.799 175.800 -0.064 0.000 1.005 54 F CA 0.607 58.535 58.000 -0.120 0.000 1.203 54 F CB 0.273 39.200 39.000 -0.122 0.000 0.955 54 F HN -0.257 nan 8.300 nan 0.000 0.547 55 S N 4.625 119.791 115.700 -0.890 0.000 2.627 55 S HA 0.490 4.960 4.470 -0.001 0.000 0.283 55 S C -1.203 173.024 174.600 -0.622 0.000 1.127 55 S CA -0.897 56.997 58.200 -0.511 0.000 0.863 55 S CB 1.619 64.724 63.200 -0.159 0.000 1.121 55 S HN 0.875 nan 8.310 nan 0.000 0.479 56 C N 2.460 121.590 119.300 -0.285 0.000 2.341 56 C HA 0.627 5.087 4.460 -0.001 0.000 0.338 56 C C -0.035 174.862 174.990 -0.155 0.000 1.257 56 C CA -0.797 58.077 59.018 -0.241 0.000 1.883 56 C CB -1.102 26.548 27.740 -0.150 0.000 2.334 56 C HN 0.811 nan 8.230 nan 0.000 0.524 57 L N 7.633 128.731 121.223 -0.208 0.000 2.455 57 L HA 0.202 4.542 4.340 -0.001 0.000 0.272 57 L C -1.189 175.530 176.870 -0.252 0.000 1.174 57 L CA -0.916 53.739 54.840 -0.310 0.000 0.869 57 L CB 0.727 42.589 42.059 -0.329 0.000 1.130 57 L HN 0.592 nan 8.230 nan 0.000 0.474 58 P HA -0.219 nan 4.420 nan 0.000 0.217 58 P C 1.401 178.471 177.300 -0.382 0.000 1.162 58 P CA 1.692 64.492 63.100 -0.500 0.000 0.901 58 P CB -0.020 30.964 31.700 -1.193 0.000 0.793 59 T N -4.298 110.018 114.554 -0.396 0.000 3.139 59 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 59 T C 1.402 175.975 174.700 -0.211 0.000 1.164 59 T CA 0.227 62.239 62.100 -0.147 0.000 1.075 59 T CB -1.385 67.494 68.868 0.018 0.000 0.904 59 T HN -0.035 nan 8.240 nan 0.000 0.540 60 F N 2.714 122.351 119.950 -0.521 0.000 2.333 60 F HA 0.197 4.724 4.527 -0.001 0.000 0.300 60 F C 2.156 177.627 175.800 -0.548 0.000 1.083 60 F CA 0.286 57.762 58.000 -0.875 0.000 1.395 60 F CB -0.770 37.829 39.000 -0.669 0.000 1.056 60 F HN 0.265 nan 8.300 nan 0.000 0.529 61 G N -0.184 108.395 108.800 -0.368 0.000 2.448 61 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.219 61 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.219 61 G C 1.712 176.414 174.900 -0.330 0.000 1.127 61 G CA 1.049 45.959 45.100 -0.316 0.000 0.766 61 G HN 0.336 nan 8.290 nan 0.000 0.552 62 V N 0.857 120.593 119.914 -0.296 0.000 2.490 62 V HA -0.097 4.023 4.120 -0.001 0.000 0.250 62 V C 2.639 178.613 176.094 -0.201 0.000 1.061 62 V CA 1.162 63.344 62.300 -0.196 0.000 1.064 62 V CB -0.242 31.531 31.823 -0.082 0.000 0.670 62 V HN 0.411 nan 8.190 nan 0.000 0.461 63 I N -0.688 119.571 120.570 -0.519 0.000 2.500 63 I HA -0.145 4.024 4.170 -0.001 0.000 0.252 63 I C 2.215 177.887 176.117 -0.742 0.000 1.142 63 I CA 1.295 62.222 61.300 -0.622 0.000 1.451 63 I CB -0.097 37.344 38.000 -0.932 0.000 1.093 63 I HN 0.248 nan 8.210 nan 0.000 0.430 64 I N 0.686 120.748 120.570 -0.847 0.000 2.179 64 I HA -0.216 3.954 4.170 -0.001 0.000 0.242 64 I C 2.318 178.317 176.117 -0.197 0.000 1.088 64 I CA 1.776 62.669 61.300 -0.678 0.000 1.357 64 I CB -0.571 37.200 38.000 -0.382 0.000 1.051 64 I HN 0.235 nan 8.210 nan 0.000 0.409 65 G N -0.844 107.938 108.800 -0.030 0.000 3.042 65 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.212 65 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.212 65 G C 1.385 176.453 174.900 0.281 0.000 1.166 65 G CA -0.167 45.071 45.100 0.230 0.000 0.767 65 G HN 0.362 nan 8.290 nan 0.000 0.546 66 Q N -0.055 119.832 119.800 0.144 0.000 2.212 66 Q HA 0.068 4.408 4.340 -0.001 0.000 0.199 66 Q C 1.568 177.439 176.000 -0.215 0.000 0.950 66 Q CA 0.141 55.929 55.803 -0.024 0.000 0.863 66 Q CB -0.034 28.751 28.738 0.077 0.000 0.944 66 Q HN 0.231 nan 8.270 nan 0.000 0.465 88 L N 3.188 124.525 121.223 0.190 0.000 2.360 88 L HA 0.581 4.921 4.340 -0.001 0.000 0.271 88 L C 0.091 177.127 176.870 0.276 0.000 1.057 88 L CA -0.694 54.292 54.840 0.243 0.000 0.803 88 L CB 1.595 43.843 42.059 0.315 0.000 1.207 88 L HN 0.711 nan 8.230 nan 0.000 0.445 89 H N 0.532 119.685 119.070 0.137 0.000 2.723 89 H HA 0.178 4.733 4.556 -0.001 0.000 0.294 89 H C 0.649 176.122 175.328 0.242 0.000 1.079 89 H CA -0.083 56.056 56.048 0.150 0.000 1.411 89 H CB 1.534 31.289 29.762 -0.011 0.000 1.439 89 H HN 0.788 nan 8.280 nan 0.000 0.474 90 G N 3.622 112.761 108.800 0.566 0.000 2.570 90 G HA2 0.035 3.995 3.960 -0.001 0.000 0.209 90 G HA3 0.035 3.995 3.960 -0.001 0.000 0.209 90 G C -0.159 174.952 174.900 0.351 0.000 1.168 90 G CA 0.067 45.399 45.100 0.386 0.000 0.831 90 G HN 0.611 nan 8.290 nan 0.000 0.564 91 E N -1.601 118.772 120.200 0.288 0.000 2.456 91 E HA 0.591 4.941 4.350 -0.001 0.000 0.276 91 E C -1.606 174.969 176.600 -0.041 0.000 0.981 91 E CA -0.770 55.567 56.400 -0.105 0.000 0.814 91 E CB 2.078 31.727 29.700 -0.086 0.000 1.382 91 E HN 0.045 nan 8.360 nan 0.000 0.459 92 Q N 0.760 120.373 119.800 -0.313 0.000 2.377 92 Q HA 0.453 4.793 4.340 -0.001 0.000 0.279 92 Q C -2.309 173.560 176.000 -0.219 0.000 1.049 92 Q CA -0.799 54.825 55.803 -0.299 0.000 0.825 92 Q CB 1.730 30.087 28.738 -0.635 0.000 1.401 92 Q HN 0.587 nan 8.270 nan 0.000 0.404 93 Y N 3.376 123.472 120.300 -0.340 0.000 2.433 93 Y HA 0.725 5.274 4.550 -0.001 0.000 0.337 93 Y C -2.401 173.323 175.900 -0.293 0.000 1.026 93 Y CA -1.015 56.929 58.100 -0.260 0.000 1.037 93 Y CB 1.551 39.867 38.460 -0.240 0.000 1.245 93 Y HN 0.758 nan 8.280 nan 0.000 0.443 94 L N 5.482 126.250 121.223 -0.758 0.000 2.431 94 L HA 0.643 4.982 4.340 -0.001 0.000 0.266 94 L C -1.650 174.858 176.870 -0.605 0.000 0.978 94 L CA -0.402 54.147 54.840 -0.485 0.000 0.822 94 L CB 2.220 44.175 42.059 -0.174 0.000 1.310 94 L HN 0.777 nan 8.230 nan 0.000 0.409 95 E N 4.325 124.374 120.200 -0.251 0.000 2.256 95 E HA 0.511 4.860 4.350 -0.001 0.000 0.268 95 E C -1.817 174.816 176.600 0.055 0.000 0.877 95 E CA -0.654 55.680 56.400 -0.110 0.000 0.757 95 E CB 1.581 31.322 29.700 0.068 0.000 1.183 95 E HN 0.724 nan 8.360 nan 0.000 0.418 96 L N 5.436 126.673 121.223 0.024 0.000 2.283 96 L HA 0.301 4.641 4.340 -0.001 0.000 0.281 96 L C -0.022 176.895 176.870 0.078 0.000 1.033 96 L CA -0.596 54.314 54.840 0.116 0.000 0.848 96 L CB 0.438 42.565 42.059 0.113 0.000 1.226 96 L HN 0.726 nan 8.230 nan 0.000 0.429 97 Y N 1.363 121.714 120.300 0.085 0.000 2.439 97 Y HA 0.060 4.609 4.550 -0.001 0.000 0.292 97 Y C 0.717 176.664 175.900 0.077 0.000 1.130 97 Y CA 0.528 58.680 58.100 0.086 0.000 1.254 97 Y CB 0.079 38.591 38.460 0.087 0.000 1.000 97 Y HN 0.408 nan 8.280 nan 0.000 0.554 98 K N -0.853 119.680 120.400 0.222 0.000 2.542 98 K HA 0.307 4.626 4.320 -0.001 0.000 0.259 98 K C -3.002 173.677 176.600 0.132 0.000 0.932 98 K CA -2.091 54.288 56.287 0.154 0.000 0.820 98 K CB 2.194 34.782 32.500 0.148 0.000 1.345 98 K HN -0.326 nan 8.250 nan 0.000 0.432 99 P HA -0.003 nan 4.420 nan 0.000 0.262 99 P C -0.665 176.702 177.300 0.113 0.000 1.182 99 P CA 0.084 63.242 63.100 0.098 0.000 0.761 99 P CB 0.381 32.131 31.700 0.083 0.000 0.795 100 L N 6.054 127.345 121.223 0.114 0.000 2.455 100 L HA 0.182 4.521 4.340 -0.001 0.000 0.272 100 L C -1.329 175.655 176.870 0.190 0.000 1.174 100 L CA -1.660 53.284 54.840 0.174 0.000 0.869 100 L CB -0.273 41.892 42.059 0.176 0.000 1.130 100 L HN 0.299 nan 8.230 nan 0.000 0.474 101 P HA 0.023 nan 4.420 nan 0.000 0.270 101 P C 0.003 177.471 177.300 0.280 0.000 1.223 101 P CA -0.520 62.703 63.100 0.204 0.000 0.785 101 P CB 0.459 32.248 31.700 0.150 0.000 0.923 102 R N 0.777 121.416 120.500 0.231 0.000 2.357 102 R HA 0.330 4.670 4.340 -0.001 0.000 0.202 102 R C 0.304 176.801 176.300 0.328 0.000 1.047 102 R CA 0.274 56.578 56.100 0.340 0.000 1.034 102 R CB -0.258 30.263 30.300 0.369 0.000 0.875 102 R HN 0.514 nan 8.270 nan 0.000 0.473 103 A N -1.018 121.908 122.820 0.176 0.000 2.489 103 A HA 0.586 4.905 4.320 -0.001 0.000 0.293 103 A C -0.604 176.720 177.584 -0.434 0.000 1.004 103 A CA -0.420 51.518 52.037 -0.165 0.000 0.626 103 A CB 0.646 19.607 19.000 -0.064 0.000 1.345 103 A HN 0.527 nan 8.150 nan 0.000 0.447 104 G N -0.349 108.043 108.800 -0.680 0.000 2.368 104 G HA2 0.507 4.467 3.960 -0.001 0.000 0.302 104 G HA3 0.507 4.467 3.960 -0.001 0.000 0.302 104 G C -1.649 173.024 174.900 -0.379 0.000 1.329 104 G CA -0.519 44.334 45.100 -0.412 0.000 0.935 104 G HN 0.803 nan 8.290 nan 0.000 0.590 105 K N -0.573 119.737 120.400 -0.151 0.000 2.207 105 K HA 0.832 5.152 4.320 -0.001 0.000 0.255 105 K C -0.601 176.022 176.600 0.038 0.000 0.941 105 K CA -0.608 55.646 56.287 -0.055 0.000 0.825 105 K CB 2.113 34.587 32.500 -0.042 0.000 1.119 105 K HN 0.425 nan 8.250 nan 0.000 0.430 106 L N 1.597 122.884 121.223 0.107 0.000 2.409 106 L HA 0.488 4.827 4.340 -0.001 0.000 0.262 106 L C -0.889 176.035 176.870 0.090 0.000 0.992 106 L CA -0.940 53.978 54.840 0.130 0.000 0.817 106 L CB 2.231 44.410 42.059 0.199 0.000 1.350 106 L HN 0.473 nan 8.230 nan 0.000 0.411 107 K N 1.459 121.902 120.400 0.071 0.000 2.213 107 K HA 0.644 4.963 4.320 -0.001 0.000 0.270 107 K C -1.481 175.091 176.600 -0.046 0.000 1.002 107 K CA -0.370 55.923 56.287 0.010 0.000 0.868 107 K CB 1.313 33.839 32.500 0.043 0.000 1.093 107 K HN 0.662 nan 8.250 nan 0.000 0.454 108 C N 3.209 122.296 119.300 -0.356 0.000 2.456 108 C HA 0.475 4.935 4.460 -0.001 0.000 0.325 108 C C -0.818 173.929 174.990 -0.404 0.000 1.217 108 C CA -0.823 57.876 59.018 -0.532 0.000 1.687 108 C CB 0.890 27.873 27.740 -1.261 0.000 2.270 108 C HN 0.819 nan 8.230 nan 0.000 0.499 109 E N 1.144 121.319 120.200 -0.042 0.000 2.255 109 E HA 0.556 4.906 4.350 -0.001 0.000 0.256 109 E C -0.657 176.082 176.600 0.232 0.000 0.887 109 E CA -0.079 56.395 56.400 0.123 0.000 0.782 109 E CB 1.712 31.530 29.700 0.197 0.000 1.214 109 E HN 0.829 nan 8.360 nan 0.000 0.417 110 A N 2.420 125.398 122.820 0.264 0.000 2.279 110 A HA 0.765 5.084 4.320 -0.001 0.000 0.303 110 A C -0.478 177.230 177.584 0.206 0.000 1.108 110 A CA -0.497 51.699 52.037 0.265 0.000 0.830 110 A CB 0.923 20.092 19.000 0.283 0.000 1.106 110 A HN 0.374 nan 8.150 nan 0.000 0.493 111 V N 1.653 121.680 119.914 0.187 0.000 2.775 111 V HA 0.126 4.246 4.120 -0.001 0.000 0.295 111 V C -0.459 175.712 176.094 0.130 0.000 1.226 111 V CA -0.670 61.721 62.300 0.152 0.000 0.934 111 V CB 1.555 33.481 31.823 0.172 0.000 1.056 111 V HN 0.677 nan 8.190 nan 0.000 0.436 112 V N 4.521 124.490 119.914 0.092 0.000 2.382 112 V HA 0.088 4.208 4.120 -0.001 0.000 0.250 112 V C 1.699 177.844 176.094 0.084 0.000 1.069 112 V CA 1.102 63.449 62.300 0.077 0.000 1.130 112 V CB 0.425 32.279 31.823 0.051 0.000 1.165 112 V HN 1.130 nan 8.190 nan 0.000 0.483 113 A N 3.540 126.424 122.820 0.106 0.000 2.015 113 A HA -0.033 4.287 4.320 -0.001 0.000 0.219 113 A C 0.978 178.608 177.584 0.077 0.000 1.163 113 A CA 1.451 53.550 52.037 0.103 0.000 0.646 113 A CB -0.033 19.044 19.000 0.128 0.000 0.806 113 A HN 0.793 nan 8.150 nan 0.000 0.448 114 D N -3.369 117.074 120.400 0.071 0.000 2.807 114 D HA 0.362 5.001 4.640 -0.001 0.000 0.279 114 D C -2.031 174.299 176.300 0.051 0.000 1.247 114 D CA -0.204 53.830 54.000 0.056 0.000 0.749 114 D CB 1.223 42.057 40.800 0.057 0.000 1.264 114 D HN -0.013 nan 8.370 nan 0.000 0.421 115 V N 1.270 121.208 119.914 0.040 0.000 2.925 115 V HA 0.666 4.785 4.120 -0.001 0.000 0.311 115 V C -0.922 175.192 176.094 0.033 0.000 1.104 115 V CA -0.683 61.636 62.300 0.032 0.000 0.954 115 V CB 2.054 33.886 31.823 0.016 0.000 1.022 115 V HN 0.476 nan 8.190 nan 0.000 0.427 116 L N 2.838 124.082 121.223 0.035 0.000 2.441 116 L HA 0.537 4.877 4.340 -0.001 0.000 0.270 116 L C -0.576 176.316 176.870 0.036 0.000 0.973 116 L CA -0.111 54.753 54.840 0.041 0.000 0.842 116 L CB 1.748 43.843 42.059 0.061 0.000 1.239 116 L HN 0.699 nan 8.230 nan 0.000 0.406 117 D N 4.329 124.745 120.400 0.026 0.000 2.417 117 D HA 0.113 4.753 4.640 -0.001 0.000 0.250 117 D C -0.370 175.958 176.300 0.047 0.000 1.166 117 D CA 0.372 54.384 54.000 0.021 0.000 0.881 117 D CB 0.862 41.671 40.800 0.015 0.000 1.164 117 D HN 0.196 nan 8.370 nan 0.000 0.467 118 K N 2.803 123.241 120.400 0.063 0.000 3.309 118 K HA 0.298 4.618 4.320 -0.001 0.000 0.187 118 K C 0.937 177.602 176.600 0.109 0.000 1.085 118 K CA -0.252 56.102 56.287 0.112 0.000 0.867 118 K CB 0.637 33.264 32.500 0.211 0.000 0.846 118 K HN 0.697 nan 8.250 nan 0.000 0.522 119 G N 1.366 110.203 108.800 0.062 0.000 2.952 119 G HA2 -0.481 3.478 3.960 -0.001 0.000 0.346 119 G HA3 -0.481 3.478 3.960 -0.001 0.000 0.346 119 G C 1.264 176.196 174.900 0.054 0.000 1.191 119 G CA 1.249 46.381 45.100 0.052 0.000 0.961 119 G HN 0.366 nan 8.290 nan 0.000 0.588 120 S N 0.849 116.608 115.700 0.099 0.000 2.563 120 S HA 0.086 4.556 4.470 -0.001 0.000 0.236 120 S C 1.876 176.495 174.600 0.031 0.000 1.085 120 S CA 2.250 60.519 58.200 0.115 0.000 1.341 120 S CB -1.207 62.139 63.200 0.244 0.000 1.186 120 S HN 1.644 nan 8.310 nan 0.000 0.408 121 G N -0.451 108.343 108.800 -0.011 0.000 2.714 121 G HA2 0.514 4.474 3.960 -0.001 0.000 0.197 121 G HA3 0.514 4.474 3.960 -0.001 0.000 0.197 121 G C -0.964 173.686 174.900 -0.416 0.000 1.449 121 G CA 0.143 44.927 45.100 -0.527 0.000 1.065 121 G HN 0.769 nan 8.290 nan 0.000 0.575 122 V N -0.537 119.004 119.914 -0.622 0.000 2.737 122 V HA 0.442 4.562 4.120 -0.001 0.000 0.298 122 V C -0.493 175.500 176.094 -0.168 0.000 1.163 122 V CA -0.757 61.397 62.300 -0.243 0.000 0.925 122 V CB 1.518 33.254 31.823 -0.144 0.000 1.037 122 V HN 0.554 nan 8.190 nan 0.000 0.433 123 V N 7.334 127.276 119.914 0.047 0.000 2.963 123 V HA 0.400 4.519 4.120 -0.001 0.000 0.306 123 V C 0.287 176.424 176.094 0.072 0.000 1.077 123 V CA 0.391 62.776 62.300 0.141 0.000 1.124 123 V CB 1.504 33.434 31.823 0.178 0.000 0.987 123 V HN 0.836 nan 8.190 nan 0.000 0.487 124 I N 4.429 125.053 120.570 0.091 0.000 2.586 124 I HA 0.472 4.642 4.170 -0.001 0.000 0.281 124 I C -0.829 175.346 176.117 0.098 0.000 1.145 124 I CA -0.484 60.858 61.300 0.069 0.000 1.073 124 I CB 0.982 39.002 38.000 0.034 0.000 1.238 124 I HN 0.482 nan 8.210 nan 0.000 0.461 125 I N 7.643 128.273 120.570 0.101 0.000 2.416 125 I HA 0.290 4.459 4.170 -0.001 0.000 0.288 125 I C 0.003 176.200 176.117 0.133 0.000 1.051 125 I CA 0.249 61.623 61.300 0.123 0.000 1.375 125 I CB 1.037 39.100 38.000 0.105 0.000 1.407 125 I HN 0.505 nan 8.210 nan 0.000 0.516 126 M N 5.811 125.517 119.600 0.178 0.000 2.053 126 M HA 0.315 4.794 4.480 -0.001 0.000 0.297 126 M C -1.232 175.224 176.300 0.261 0.000 0.921 126 M CA -0.611 54.799 55.300 0.182 0.000 0.918 126 M CB 1.311 33.979 32.600 0.113 0.000 1.499 126 M HN 0.444 nan 8.290 nan 0.000 0.422 127 D N 2.355 122.896 120.400 0.236 0.000 2.255 127 D HA 0.443 5.082 4.640 -0.001 0.000 0.249 127 D C -0.811 175.597 176.300 0.181 0.000 1.078 127 D CA 0.037 54.175 54.000 0.231 0.000 0.896 127 D CB 2.867 43.822 40.800 0.259 0.000 1.194 127 D HN 0.358 nan 8.370 nan 0.000 0.429 128 V N 3.181 123.129 119.914 0.057 0.000 2.567 128 V HA 0.348 4.467 4.120 -0.001 0.000 0.298 128 V C -1.917 174.101 176.094 -0.126 0.000 1.047 128 V CA -0.581 61.777 62.300 0.096 0.000 0.880 128 V CB 0.796 32.766 31.823 0.246 0.000 1.009 128 V HN 0.353 nan 8.190 nan 0.000 0.429 129 Y N 3.557 123.890 120.300 0.056 0.000 2.342 129 Y HA 0.738 5.287 4.550 -0.001 0.000 0.334 129 Y C 0.778 176.506 175.900 -0.287 0.000 1.067 129 Y CA -0.544 57.459 58.100 -0.161 0.000 1.128 129 Y CB 2.214 40.502 38.460 -0.288 0.000 1.200 129 Y HN 0.654 nan 8.280 nan 0.000 0.464 130 S N 3.233 118.770 115.700 -0.272 0.000 2.498 130 S HA 0.579 5.048 4.470 -0.001 0.000 0.317 130 S C -1.327 173.087 174.600 -0.309 0.000 1.090 130 S CA -0.832 57.256 58.200 -0.185 0.000 1.089 130 S CB 0.223 63.389 63.200 -0.057 0.000 0.997 130 S HN 0.432 nan 8.310 nan 0.000 0.470 131 Y N 0.639 120.951 120.300 0.020 0.000 2.567 131 Y HA 0.784 5.334 4.550 -0.001 0.000 0.333 131 Y C 0.785 176.701 175.900 0.026 0.000 1.106 131 Y CA -0.856 57.253 58.100 0.016 0.000 1.157 131 Y CB 1.445 39.900 38.460 -0.008 0.000 1.277 131 Y HN 0.596 nan 8.280 nan 0.000 0.490 136 L N 5.291 126.619 121.223 0.176 0.000 2.601 136 L HA 0.100 4.439 4.340 -0.001 0.000 0.277 136 L C 0.063 176.836 176.870 -0.161 0.000 1.219 136 L CA 1.109 55.827 54.840 -0.203 0.000 0.915 136 L CB 0.281 42.117 42.059 -0.372 0.000 1.160 136 L HN 0.749 nan 8.230 nan 0.000 0.494 137 I N 3.559 124.030 120.570 -0.166 0.000 3.136 137 I HA 0.071 4.241 4.170 -0.001 0.000 0.262 137 I C 0.455 176.660 176.117 0.146 0.000 1.132 137 I CA 0.667 61.990 61.300 0.038 0.000 1.450 137 I CB 0.383 38.423 38.000 0.066 0.000 1.315 137 I HN 0.778 nan 8.210 nan 0.000 0.460 138 C N -1.326 118.006 119.300 0.053 0.000 3.090 138 C HA 0.570 5.030 4.460 -0.001 0.000 0.305 138 C C -0.517 174.554 174.990 0.134 0.000 1.292 138 C CA -0.689 58.444 59.018 0.191 0.000 1.482 138 C CB 1.367 29.164 27.740 0.094 0.000 1.897 138 C HN 0.420 nan 8.230 nan 0.000 0.469 139 H N 1.951 121.095 119.070 0.123 0.000 2.689 139 H HA 0.517 5.072 4.556 -0.001 0.000 0.346 139 H C -1.321 173.994 175.328 -0.021 0.000 1.037 139 H CA -0.300 55.707 56.048 -0.069 0.000 1.234 139 H CB 1.188 31.028 29.762 0.130 0.000 1.572 139 H HN 0.803 nan 8.280 nan 0.000 0.524 140 N N 3.758 122.339 118.700 -0.199 0.000 2.361 140 N HA 0.097 4.837 4.740 -0.001 0.000 0.302 140 N C -1.156 174.211 175.510 -0.237 0.000 1.074 140 N CA -0.499 52.385 53.050 -0.276 0.000 0.850 140 N CB 2.643 41.062 38.487 -0.113 0.000 1.228 140 N HN 0.648 nan 8.380 nan 0.000 0.491 141 Q N 2.710 122.351 119.800 -0.264 0.000 2.464 141 Q HA 0.291 4.631 4.340 -0.001 0.000 0.256 141 Q C -1.383 174.596 176.000 -0.036 0.000 1.020 141 Q CA -0.557 55.220 55.803 -0.045 0.000 0.716 141 Q CB 0.422 29.119 28.738 -0.067 0.000 1.230 141 Q HN 0.396 nan 8.270 nan 0.000 0.494 142 F N 1.060 121.042 119.950 0.054 0.000 2.438 142 F HA 0.198 4.724 4.527 -0.001 0.000 0.356 142 F C 0.861 176.713 175.800 0.088 0.000 1.099 142 F CA -0.188 57.860 58.000 0.080 0.000 1.185 142 F CB 1.560 40.538 39.000 -0.037 0.000 1.115 142 F HN 0.244 nan 8.300 nan 0.000 0.526 143 S N 5.889 121.777 115.700 0.312 0.000 2.423 143 S HA 0.632 5.101 4.470 -0.001 0.000 0.317 143 S C -0.700 174.073 174.600 0.288 0.000 1.065 143 S CA -0.689 57.662 58.200 0.252 0.000 1.111 143 S CB -0.329 62.995 63.200 0.207 0.000 0.968 143 S HN 0.534 nan 8.310 nan 0.000 0.474 144 L N 4.882 126.227 121.223 0.202 0.000 2.322 144 L HA 0.683 5.023 4.340 -0.001 0.000 0.279 144 L C -0.380 176.631 176.870 0.235 0.000 1.036 144 L CA -0.908 54.036 54.840 0.173 0.000 0.807 144 L CB 1.114 43.209 42.059 0.060 0.000 1.226 144 L HN 0.572 nan 8.230 nan 0.000 0.433 145 F N 2.411 122.414 119.950 0.089 0.000 2.579 145 F HA 0.783 5.309 4.527 -0.001 0.000 0.324 145 F C -0.878 174.956 175.800 0.055 0.000 1.058 145 F CA -0.628 57.418 58.000 0.076 0.000 0.944 145 F CB 1.828 40.885 39.000 0.095 0.000 1.245 145 F HN 0.263 nan 8.300 nan 0.000 0.477 155 K N -0.120 120.292 120.400 0.020 0.000 2.221 155 K HA 0.616 4.936 4.320 -0.001 0.000 0.243 155 K C 1.082 177.698 176.600 0.026 0.000 0.968 155 K CA -0.701 55.599 56.287 0.021 0.000 0.846 155 K CB 2.754 35.266 32.500 0.020 0.000 1.141 155 K HN 0.696 nan 8.250 nan 0.000 0.434 156 R N -0.105 120.409 120.500 0.024 0.000 2.066 156 R HA -0.032 4.308 4.340 -0.001 0.000 0.224 156 R C 0.829 177.147 176.300 0.029 0.000 1.122 156 R CA 1.046 57.162 56.100 0.028 0.000 0.974 156 R CB -0.513 29.800 30.300 0.022 0.000 0.871 156 R HN 0.755 nan 8.270 nan 0.000 0.435 157 T N -1.084 113.484 114.554 0.024 0.000 2.923 157 T HA 0.391 4.741 4.350 -0.001 0.000 0.281 157 T C -0.390 174.326 174.700 0.026 0.000 0.995 157 T CA -0.589 61.526 62.100 0.024 0.000 0.985 157 T CB 1.843 70.721 68.868 0.016 0.000 1.114 157 T HN 0.207 nan 8.240 nan 0.000 0.548 158 S N 0.115 115.831 115.700 0.027 0.000 2.557 158 S HA 0.307 4.777 4.470 -0.001 0.000 0.291 158 S C -0.671 173.943 174.600 0.024 0.000 1.116 158 S CA -0.706 57.511 58.200 0.029 0.000 0.992 158 S CB 1.519 64.742 63.200 0.038 0.000 1.028 158 S HN 0.794 nan 8.310 nan 0.000 0.484 159 D N 3.268 123.682 120.400 0.023 0.000 2.870 159 D HA 0.306 4.946 4.640 -0.001 0.000 0.241 159 D C 0.522 176.837 176.300 0.026 0.000 1.234 159 D CA 0.186 54.198 54.000 0.020 0.000 0.844 159 D CB 0.040 40.851 40.800 0.018 0.000 1.051 159 D HN 0.598 nan 8.370 nan 0.000 0.469 160 K N -1.058 119.361 120.400 0.031 0.000 2.538 160 K HA 0.150 4.469 4.320 -0.001 0.000 0.215 160 K C 0.204 176.825 176.600 0.035 0.000 1.345 160 K CA -0.142 56.172 56.287 0.044 0.000 0.985 160 K CB 1.794 34.329 32.500 0.059 0.000 1.116 160 K HN -0.083 nan 8.250 nan 0.000 0.582 161 V N 3.254 123.178 119.914 0.018 0.000 2.530 161 V HA 0.106 4.225 4.120 -0.001 0.000 0.282 161 V C 0.206 176.267 176.094 -0.054 0.000 1.048 161 V CA -0.393 61.902 62.300 -0.008 0.000 0.997 161 V CB 1.064 32.891 31.823 0.007 0.000 0.987 161 V HN 0.047 nan 8.190 nan 0.000 0.477 162 K N 4.311 124.626 120.400 -0.142 0.000 2.250 162 K HA 0.286 4.605 4.320 -0.001 0.000 0.285 162 K C -0.411 176.144 176.600 -0.074 0.000 1.097 162 K CA -0.183 55.965 56.287 -0.233 0.000 0.913 162 K CB 1.019 33.063 32.500 -0.760 0.000 1.179 162 K HN 0.500 nan 8.250 nan 0.000 0.462 163 V N 2.464 122.373 119.914 -0.008 0.000 2.788 163 V HA -0.010 4.109 4.120 -0.001 0.000 0.307 163 V C 1.125 177.272 176.094 0.090 0.000 1.069 163 V CA -0.377 61.941 62.300 0.029 0.000 1.173 163 V CB 0.471 32.308 31.823 0.023 0.000 0.925 163 V HN 0.751 nan 8.190 nan 0.000 0.492 164 A N 4.576 127.425 122.820 0.049 0.000 2.296 164 A HA 0.693 5.013 4.320 -0.001 0.000 0.264 164 A C -0.322 177.312 177.584 0.083 0.000 1.097 164 A CA -0.396 51.672 52.037 0.052 0.000 0.811 164 A CB 0.664 19.645 19.000 -0.032 0.000 1.072 164 A HN 0.796 nan 8.150 nan 0.000 0.495 165 V N 0.071 120.048 119.914 0.104 0.000 2.709 165 V HA 0.596 4.716 4.120 -0.001 0.000 0.308 165 V C 0.531 176.635 176.094 0.018 0.000 1.062 165 V CA -0.462 61.879 62.300 0.068 0.000 0.901 165 V CB 1.305 33.175 31.823 0.078 0.000 1.003 165 V HN 1.295 nan 8.190 nan 0.000 0.425 166 A N 5.008 127.805 122.820 -0.039 0.000 2.445 166 A HA 0.608 4.928 4.320 -0.001 0.000 0.242 166 A C 0.159 177.629 177.584 -0.189 0.000 1.075 166 A CA -0.174 51.796 52.037 -0.111 0.000 0.777 166 A CB 0.045 18.971 19.000 -0.122 0.000 1.013 166 A HN 1.056 nan 8.150 nan 0.000 0.493 167 I N -0.051 120.326 120.570 -0.322 0.000 2.720 167 I HA 0.480 4.650 4.170 -0.001 0.000 0.287 167 I C -2.387 173.280 176.117 -0.749 0.000 1.090 167 I CA -2.020 58.895 61.300 -0.641 0.000 1.384 167 I CB 0.261 37.714 38.000 -0.912 0.000 1.420 167 I HN 0.304 nan 8.210 nan 0.000 0.575 168 P HA -0.007 nan 4.420 nan 0.000 0.265 168 P C -0.687 176.315 177.300 -0.497 0.000 1.187 168 P CA 0.059 62.742 63.100 -0.695 0.000 0.766 168 P CB 0.265 31.567 31.700 -0.662 0.000 0.820 169 N N 3.800 122.346 118.700 -0.257 0.000 3.124 169 N HA 0.090 4.830 4.740 -0.001 0.000 0.284 169 N C -0.509 174.981 175.510 -0.033 0.000 1.209 169 N CA -0.225 52.745 53.050 -0.133 0.000 1.149 169 N CB -0.680 37.746 38.487 -0.102 0.000 1.434 169 N HN 0.397 nan 8.380 nan 0.000 0.529 170 R N 0.053 120.588 120.500 0.059 0.000 2.739 170 R HA 0.427 4.767 4.340 -0.001 0.000 0.266 170 R C -3.185 173.322 176.300 0.345 0.000 1.044 170 R CA -1.190 55.004 56.100 0.158 0.000 0.885 170 R CB 0.432 30.815 30.300 0.138 0.000 1.260 170 R HN -0.016 nan 8.270 nan 0.000 0.477 171 P HA 0.103 nan 4.420 nan 0.000 0.265 171 P C -2.383 174.986 177.300 0.115 0.000 1.187 171 P CA -0.793 62.416 63.100 0.182 0.000 0.766 171 P CB -0.217 31.527 31.700 0.072 0.000 0.820 172 P HA -0.005 nan 4.420 nan 0.000 0.266 172 P C 0.647 177.639 177.300 -0.512 0.000 1.193 172 P CA 0.391 62.869 63.100 -1.036 0.000 0.770 172 P CB 0.310 31.410 31.700 -1.000 0.000 0.836 173 D N 0.552 120.667 120.400 -0.475 0.000 2.234 173 D HA 0.094 4.733 4.640 -0.001 0.000 0.205 173 D C 0.569 176.825 176.300 -0.075 0.000 0.962 173 D CA 1.184 55.108 54.000 -0.126 0.000 0.855 173 D CB 0.276 41.100 40.800 0.040 0.000 0.951 173 D HN 0.427 nan 8.370 nan 0.000 0.500 174 A N -0.167 122.577 122.820 -0.125 0.000 2.594 174 A HA 0.515 4.835 4.320 -0.001 0.000 0.296 174 A C -1.669 175.844 177.584 -0.119 0.000 1.061 174 A CA -0.617 51.375 52.037 -0.076 0.000 0.689 174 A CB 2.007 21.004 19.000 -0.005 0.000 1.280 174 A HN -0.024 nan 8.150 nan 0.000 0.406 175 V N 2.812 122.670 119.914 -0.094 0.000 2.610 175 V HA 0.703 4.822 4.120 -0.001 0.000 0.298 175 V C -1.627 174.440 176.094 -0.046 0.000 1.067 175 V CA -0.470 61.783 62.300 -0.077 0.000 0.894 175 V CB 1.068 32.834 31.823 -0.095 0.000 1.015 175 V HN 0.863 nan 8.190 nan 0.000 0.432 176 L N 5.854 127.060 121.223 -0.029 0.000 2.325 176 L HA 0.796 5.135 4.340 -0.001 0.000 0.278 176 L C 0.511 177.376 176.870 -0.008 0.000 1.023 176 L CA -0.517 54.309 54.840 -0.023 0.000 0.811 176 L CB 2.243 44.286 42.059 -0.026 0.000 1.249 176 L HN 0.813 nan 8.230 nan 0.000 0.431 177 T N -2.067 112.483 114.554 -0.006 0.000 2.925 177 T HA 0.641 4.991 4.350 -0.001 0.000 0.285 177 T C -0.845 173.862 174.700 0.012 0.000 1.021 177 T CA -0.788 61.311 62.100 -0.002 0.000 1.042 177 T CB 2.075 70.938 68.868 -0.008 0.000 1.037 177 T HN 0.497 nan 8.240 nan 0.000 0.481 178 D N 0.575 120.977 120.400 0.004 0.000 2.896 178 D HA 0.449 5.089 4.640 -0.001 0.000 0.241 178 D C -0.993 175.282 176.300 -0.042 0.000 1.188 178 D CA -0.422 53.598 54.000 0.032 0.000 0.879 178 D CB 1.916 42.803 40.800 0.145 0.000 1.553 178 D HN 0.561 nan 8.370 nan 0.000 0.515 179 T N 1.814 116.367 114.554 -0.001 0.000 2.733 179 T HA 0.368 4.718 4.350 -0.001 0.000 0.294 179 T C 0.102 174.777 174.700 -0.041 0.000 0.956 179 T CA -0.397 61.685 62.100 -0.030 0.000 0.987 179 T CB 0.911 69.780 68.868 0.000 0.000 0.920 179 T HN 0.171 nan 8.240 nan 0.000 0.470 180 T N 3.028 117.507 114.554 -0.126 0.000 2.907 180 T HA 0.289 4.639 4.350 -0.001 0.000 0.298 180 T C 0.674 175.357 174.700 -0.029 0.000 1.017 180 T CA -0.283 61.735 62.100 -0.137 0.000 1.118 180 T CB 1.025 69.758 68.868 -0.226 0.000 0.948 180 T HN 0.577 nan 8.240 nan 0.000 0.531 181 S N 1.508 117.219 115.700 0.018 0.000 2.601 181 S HA 0.198 4.667 4.470 -0.001 0.000 0.271 181 S C 1.289 175.906 174.600 0.027 0.000 1.305 181 S CA -0.834 57.384 58.200 0.031 0.000 1.022 181 S CB 0.367 63.597 63.200 0.051 0.000 0.940 181 S HN 0.544 nan 8.310 nan 0.000 0.525 182 L N 3.700 124.941 121.223 0.030 0.000 2.353 182 L HA 0.082 4.421 4.340 -0.001 0.000 0.220 182 L C 1.503 178.401 176.870 0.046 0.000 1.133 182 L CA 1.594 56.455 54.840 0.036 0.000 0.798 182 L CB -0.597 41.482 42.059 0.033 0.000 0.922 182 L HN 0.672 nan 8.230 nan 0.000 0.445 183 N N -1.665 117.063 118.700 0.047 0.000 2.204 183 N HA -0.021 4.718 4.740 -0.001 0.000 0.219 183 N C 1.244 176.791 175.510 0.061 0.000 1.151 183 N CA -0.049 53.034 53.050 0.055 0.000 0.867 183 N CB 0.769 39.285 38.487 0.048 0.000 1.043 183 N HN 0.264 nan 8.380 nan 0.000 0.516 184 Q N 1.883 121.719 119.800 0.060 0.000 2.062 184 Q HA -0.090 4.249 4.340 -0.001 0.000 0.209 184 Q C 1.980 178.034 176.000 0.090 0.000 0.996 184 Q CA 2.254 58.101 55.803 0.074 0.000 0.859 184 Q CB -0.325 28.443 28.738 0.049 0.000 0.920 184 Q HN 0.398 nan 8.270 nan 0.000 0.415 185 A N -0.126 122.758 122.820 0.106 0.000 1.902 185 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 185 A C 2.251 179.936 177.584 0.168 0.000 1.181 185 A CA 1.869 54.025 52.037 0.199 0.000 0.623 185 A CB -1.126 18.001 19.000 0.211 0.000 0.818 185 A HN 0.496 nan 8.150 nan 0.000 0.443 186 A N -0.916 121.971 122.820 0.111 0.000 2.024 186 A HA -0.005 4.315 4.320 -0.001 0.000 0.220 186 A C 2.093 179.694 177.584 0.029 0.000 1.164 186 A CA 1.787 53.871 52.037 0.079 0.000 0.643 186 A CB -0.406 18.638 19.000 0.073 0.000 0.806 186 A HN 0.671 nan 8.150 nan 0.000 0.451 187 L N -2.662 118.576 121.223 0.025 0.000 2.221 187 L HA 0.127 4.467 4.340 -0.001 0.000 0.202 187 L C 2.187 179.012 176.870 -0.074 0.000 1.074 187 L CA 1.609 56.443 54.840 -0.010 0.000 0.795 187 L CB -0.774 41.295 42.059 0.016 0.000 0.960 187 L HN 0.424 nan 8.230 nan 0.000 0.458 188 Y N 1.627 121.810 120.300 -0.195 0.000 2.207 188 Y HA -0.261 4.289 4.550 -0.001 0.000 0.287 188 Y C 2.670 178.292 175.900 -0.463 0.000 1.156 188 Y CA 2.227 60.131 58.100 -0.327 0.000 1.182 188 Y CB -0.259 37.948 38.460 -0.421 0.000 0.979 188 Y HN 0.338 nan 8.280 nan 0.000 0.521 189 R N 0.139 120.342 120.500 -0.495 0.000 2.159 189 R HA -0.154 4.185 4.340 -0.001 0.000 0.237 189 R C 1.766 177.490 176.300 -0.961 0.000 1.131 189 R CA 1.831 57.552 56.100 -0.633 0.000 0.982 189 R CB -1.255 28.897 30.300 -0.247 0.000 0.868 189 R HN 0.406 nan 8.270 nan 0.000 0.453 190 L N 1.299 122.117 121.223 -0.674 0.000 2.549 190 L HA -0.043 4.297 4.340 -0.001 0.000 0.230 190 L C 1.292 177.922 176.870 -0.400 0.000 1.162 190 L CA 0.685 55.196 54.840 -0.549 0.000 0.834 190 L CB -0.191 41.762 42.059 -0.177 0.000 0.947 190 L HN 0.223 nan 8.230 nan 0.000 0.452 191 S N -0.809 114.585 115.700 -0.510 0.000 2.605 191 S HA 0.296 4.766 4.470 -0.001 0.000 0.217 191 S C 1.307 175.723 174.600 -0.307 0.000 0.958 191 S CA 0.609 58.618 58.200 -0.317 0.000 0.919 191 S CB 0.665 63.649 63.200 -0.361 0.000 0.780 191 S HN 0.695 nan 8.310 nan 0.000 0.507 192 G N 1.561 110.089 108.800 -0.455 0.000 3.180 192 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.197 192 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.197 192 G C -0.251 174.470 174.900 -0.298 0.000 1.149 192 G CA -0.329 44.633 45.100 -0.229 0.000 0.847 192 G HN 0.430 nan 8.290 nan 0.000 0.469 193 D N 0.848 121.053 120.400 -0.325 0.000 2.402 193 D HA 0.336 4.976 4.640 -0.001 0.000 0.235 193 D C 0.345 176.602 176.300 -0.071 0.000 1.226 193 D CA -0.559 53.407 54.000 -0.056 0.000 0.918 193 D CB -0.035 40.852 40.800 0.145 0.000 1.043 193 D HN 0.408 nan 8.370 nan 0.000 0.506 194 W N 2.358 123.723 121.300 0.108 0.000 3.388 194 W HA 0.138 4.797 4.660 -0.001 0.000 0.324 194 W C 1.094 177.650 176.519 0.062 0.000 1.250 194 W CA -0.872 56.527 57.345 0.090 0.000 1.809 194 W CB -0.480 28.996 29.460 0.026 0.000 1.083 194 W HN 0.277 nan 8.180 nan 0.000 0.685 195 N N 2.353 121.199 118.700 0.243 0.000 2.301 195 N HA -0.099 4.641 4.740 -0.001 0.000 0.267 195 N C -1.501 173.984 175.510 -0.042 0.000 1.304 195 N CA -0.170 52.931 53.050 0.084 0.000 0.851 195 N CB 1.184 39.694 38.487 0.038 0.000 1.070 195 N HN -0.047 nan 8.380 nan 0.000 0.483 196 P HA -0.124 nan 4.420 nan 0.000 0.221 196 P C 1.492 178.647 177.300 -0.242 0.000 1.145 196 P CA 0.380 63.255 63.100 -0.376 0.000 0.795 196 P CB 0.199 31.201 31.700 -1.164 0.000 0.775 197 L N -0.607 120.476 121.223 -0.234 0.000 2.189 197 L HA -0.181 4.158 4.340 -0.001 0.000 0.214 197 L C 1.568 178.205 176.870 -0.388 0.000 1.097 197 L CA 2.027 56.711 54.840 -0.260 0.000 0.764 197 L CB -1.096 40.727 42.059 -0.394 0.000 0.900 197 L HN 0.174 nan 8.230 nan 0.000 0.436 198 H N -1.923 117.051 119.070 -0.160 0.000 2.551 198 H HA 0.255 4.811 4.556 -0.001 0.000 0.271 198 H C 1.564 176.856 175.328 -0.060 0.000 0.984 198 H CA 0.922 56.842 56.048 -0.212 0.000 1.164 198 H CB 0.980 30.419 29.762 -0.539 0.000 1.437 198 H HN 0.475 nan 8.280 nan 0.000 0.550 199 I N -0.787 119.809 120.570 0.043 0.000 5.285 199 I HA 0.031 4.200 4.170 -0.001 0.000 0.351 199 I C -0.655 175.487 176.117 0.042 0.000 1.206 199 I CA 0.099 61.437 61.300 0.063 0.000 1.527 199 I CB 1.162 39.213 38.000 0.086 0.000 1.694 199 I HN -0.176 nan 8.210 nan 0.000 0.585 200 D N 2.268 122.669 120.400 0.002 0.000 2.359 200 D HA 0.252 4.892 4.640 -0.001 0.000 0.230 200 D C -1.808 174.570 176.300 0.130 0.000 1.118 200 D CA -2.068 51.953 54.000 0.034 0.000 0.844 200 D CB 1.964 42.704 40.800 -0.100 0.000 1.059 200 D HN 0.035 nan 8.370 nan 0.000 0.493 201 P HA -0.165 nan 4.420 nan 0.000 0.218 201 P C 0.882 178.281 177.300 0.166 0.000 1.146 201 P CA 0.940 64.121 63.100 0.135 0.000 0.820 201 P CB 0.434 32.196 31.700 0.104 0.000 0.778 202 N N -0.927 117.907 118.700 0.223 0.000 2.047 202 N HA -0.086 4.653 4.740 -0.001 0.000 0.193 202 N C 1.523 177.163 175.510 0.217 0.000 1.055 202 N CA 1.244 54.419 53.050 0.209 0.000 0.847 202 N CB -1.251 37.374 38.487 0.230 0.000 1.038 202 N HN 0.101 nan 8.380 nan 0.000 0.427 203 F N 1.761 121.728 119.950 0.029 0.000 2.236 203 F HA -0.097 4.430 4.527 -0.001 0.000 0.302 203 F C 2.401 178.229 175.800 0.046 0.000 1.073 203 F CA 0.596 58.610 58.000 0.024 0.000 1.336 203 F CB -1.077 37.928 39.000 0.008 0.000 1.040 203 F HN 0.068 nan 8.300 nan 0.000 0.507 204 A N -0.924 122.060 122.820 0.273 0.000 1.873 204 A HA -0.176 4.143 4.320 -0.001 0.000 0.215 204 A C 2.452 180.166 177.584 0.217 0.000 1.186 204 A CA 1.955 54.142 52.037 0.251 0.000 0.616 204 A CB -1.191 17.934 19.000 0.209 0.000 0.823 204 A HN 0.337 nan 8.150 nan 0.000 0.442 205 S N -0.764 115.022 115.700 0.144 0.000 2.357 205 S HA -0.101 4.369 4.470 -0.001 0.000 0.221 205 S C 1.895 176.504 174.600 0.016 0.000 1.031 205 S CA 1.312 59.559 58.200 0.077 0.000 0.982 205 S CB -0.439 62.798 63.200 0.061 0.000 0.853 205 S HN 0.446 nan 8.310 nan 0.000 0.458 206 L N 1.684 122.908 121.223 0.001 0.000 2.349 206 L HA 0.203 4.543 4.340 -0.001 0.000 0.220 206 L C 1.618 178.454 176.870 -0.057 0.000 1.130 206 L CA 1.697 56.502 54.840 -0.058 0.000 0.791 206 L CB -0.958 41.016 42.059 -0.141 0.000 0.918 206 L HN 0.415 nan 8.230 nan 0.000 0.444 207 A N -2.335 120.469 122.820 -0.027 0.000 2.594 207 A HA 0.655 4.974 4.320 -0.001 0.000 0.287 207 A C 1.281 178.705 177.584 -0.266 0.000 1.227 207 A CA 0.428 52.424 52.037 -0.068 0.000 0.952 207 A CB -0.305 18.723 19.000 0.047 0.000 1.161 207 A HN 0.634 nan 8.150 nan 0.000 0.524 208 G N 0.062 108.721 108.800 -0.236 0.000 3.146 208 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.242 208 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.242 208 G C 0.027 174.776 174.900 -0.253 0.000 1.853 208 G CA -0.283 44.593 45.100 -0.374 0.000 1.465 208 G HN 0.635 nan 8.290 nan 0.000 0.537 209 F N 3.315 123.305 119.950 0.066 0.000 2.569 209 F HA 0.219 4.746 4.527 -0.001 0.000 0.372 209 F C 1.471 177.347 175.800 0.127 0.000 1.053 209 F CA 0.880 58.952 58.000 0.120 0.000 1.282 209 F CB -0.051 39.012 39.000 0.105 0.000 0.956 209 F HN 0.373 nan 8.300 nan 0.000 0.591 210 D N 1.512 122.113 120.400 0.335 0.000 2.041 210 D HA 0.009 4.648 4.640 -0.001 0.000 0.263 210 D C 0.370 176.813 176.300 0.239 0.000 1.038 210 D CA 0.584 54.704 54.000 0.200 0.000 0.903 210 D CB -0.261 40.601 40.800 0.102 0.000 1.013 210 D HN 0.407 nan 8.370 nan 0.000 0.408 211 K N 1.128 121.657 120.400 0.215 0.000 2.518 211 K HA 0.114 4.434 4.320 -0.001 0.000 0.276 211 K C -2.329 174.454 176.600 0.306 0.000 0.974 211 K CA -0.820 55.600 56.287 0.222 0.000 0.986 211 K CB -0.159 32.441 32.500 0.167 0.000 0.901 211 K HN 0.041 nan 8.250 nan 0.000 0.497 212 P HA -0.071 nan 4.420 nan 0.000 0.267 212 P C -0.497 176.831 177.300 0.047 0.000 1.201 212 P CA 0.269 63.435 63.100 0.109 0.000 0.775 212 P CB 0.341 32.093 31.700 0.087 0.000 0.854 213 I N -0.759 119.721 120.570 -0.149 0.000 2.750 213 I HA 0.533 4.702 4.170 -0.001 0.000 0.308 213 I C -0.402 175.625 176.117 -0.151 0.000 1.016 213 I CA -1.473 59.608 61.300 -0.365 0.000 1.098 213 I CB 1.261 38.787 38.000 -0.790 0.000 1.279 213 I HN 0.037 nan 8.210 nan 0.000 0.454 214 L N 3.301 124.388 121.223 -0.226 0.000 2.417 214 L HA 0.314 4.654 4.340 -0.001 0.000 0.268 214 L C -0.109 176.604 176.870 -0.261 0.000 1.158 214 L CA 0.352 55.100 54.840 -0.153 0.000 0.819 214 L CB 0.093 42.051 42.059 -0.168 0.000 1.112 214 L HN 0.508 nan 8.230 nan 0.000 0.458 215 H N 3.044 121.784 119.070 -0.551 0.000 3.001 215 H HA 0.141 4.696 4.556 -0.001 0.000 0.334 215 H C 1.238 176.288 175.328 -0.462 0.000 1.034 215 H CA 0.810 56.449 56.048 -0.681 0.000 1.420 215 H CB 0.527 29.958 29.762 -0.552 0.000 1.405 215 H HN 0.806 nan 8.280 nan 0.000 0.593 216 G N 2.745 111.309 108.800 -0.393 0.000 2.440 216 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 216 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 216 G C 1.490 176.111 174.900 -0.465 0.000 1.154 216 G CA 0.432 45.121 45.100 -0.685 0.000 0.767 216 G HN 0.595 nan 8.290 nan 0.000 0.552 217 L N -0.086 120.929 121.223 -0.347 0.000 2.353 217 L HA -0.063 4.277 4.340 -0.001 0.000 0.220 217 L C 2.881 179.715 176.870 -0.061 0.000 1.133 217 L CA 0.324 55.135 54.840 -0.049 0.000 0.798 217 L CB -0.344 41.779 42.059 0.107 0.000 0.922 217 L HN 0.423 nan 8.230 nan 0.000 0.445 218 C N -0.299 118.714 119.300 -0.479 0.000 2.500 218 C HA -0.122 4.338 4.460 -0.001 0.000 0.279 218 C C 2.942 177.888 174.990 -0.075 0.000 1.288 218 C CA 1.420 59.994 59.018 -0.741 0.000 1.710 218 C CB -0.532 26.631 27.740 -0.961 0.000 2.052 218 C HN 0.512 nan 8.230 nan 0.000 0.488 219 T N 0.690 115.224 114.554 -0.033 0.000 2.720 219 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 219 T C 1.427 176.267 174.700 0.233 0.000 1.037 219 T CA 1.936 64.071 62.100 0.058 0.000 1.144 219 T CB -0.601 68.287 68.868 0.033 0.000 0.864 219 T HN 0.630 nan 8.240 nan 0.000 0.444 220 F N 2.186 122.210 119.950 0.123 0.000 2.069 220 F HA -0.051 4.476 4.527 -0.001 0.000 0.298 220 F C 2.442 178.294 175.800 0.086 0.000 1.113 220 F CA 1.523 59.631 58.000 0.180 0.000 1.214 220 F CB -0.936 38.211 39.000 0.244 0.000 0.978 220 F HN 0.171 nan 8.300 nan 0.000 0.474 221 G N -0.439 108.457 108.800 0.161 0.000 2.440 221 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.218 221 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.218 221 G C 1.635 176.416 174.900 -0.197 0.000 1.154 221 G CA 1.001 46.066 45.100 -0.059 0.000 0.767 221 G HN 0.391 nan 8.290 nan 0.000 0.552 222 F N 1.663 121.486 119.950 -0.211 0.000 2.011 222 F HA -0.132 4.394 4.527 -0.001 0.000 0.296 222 F C 3.239 178.905 175.800 -0.224 0.000 1.144 222 F CA 1.947 59.828 58.000 -0.199 0.000 1.185 222 F CB -0.707 38.205 39.000 -0.147 0.000 0.961 222 F HN 0.096 nan 8.300 nan 0.000 0.485 223 S N -0.032 115.670 115.700 0.003 0.000 2.372 223 S HA -0.304 4.165 4.470 -0.001 0.000 0.227 223 S C 2.252 176.572 174.600 -0.466 0.000 1.044 223 S CA 1.294 59.356 58.200 -0.231 0.000 1.050 223 S CB -0.976 62.086 63.200 -0.229 0.000 0.901 223 S HN 0.434 nan 8.310 nan 0.000 0.447 224 A N 1.484 124.000 122.820 -0.507 0.000 1.908 224 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 224 A C 2.098 179.530 177.584 -0.253 0.000 1.181 224 A CA 1.802 53.575 52.037 -0.440 0.000 0.627 224 A CB -0.597 18.095 19.000 -0.513 0.000 0.818 224 A HN 0.452 nan 8.150 nan 0.000 0.445 225 R N -1.045 119.277 120.500 -0.295 0.000 2.081 225 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 225 R C 2.330 178.520 176.300 -0.183 0.000 1.131 225 R CA 1.281 57.203 56.100 -0.296 0.000 0.960 225 R CB -0.144 29.926 30.300 -0.383 0.000 0.856 225 R HN 0.332 nan 8.270 nan 0.000 0.436 226 R N -0.021 120.385 120.500 -0.157 0.000 2.066 226 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 226 R C 2.291 178.558 176.300 -0.054 0.000 1.131 226 R CA 1.016 57.060 56.100 -0.094 0.000 0.955 226 R CB -0.978 29.276 30.300 -0.077 0.000 0.851 226 R HN 0.155 nan 8.270 nan 0.000 0.432 227 V N 2.052 121.913 119.914 -0.088 0.000 2.332 227 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 227 V C 2.474 178.633 176.094 0.108 0.000 1.055 227 V CA 1.719 64.035 62.300 0.026 0.000 1.038 227 V CB -0.656 31.085 31.823 -0.136 0.000 0.651 227 V HN 0.178 nan 8.190 nan 0.000 0.450 228 L N 0.859 122.142 121.223 0.099 0.000 2.042 228 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 228 L C 2.589 179.518 176.870 0.099 0.000 1.076 228 L CA 2.688 57.626 54.840 0.163 0.000 0.749 228 L CB -0.738 41.394 42.059 0.121 0.000 0.893 228 L HN 0.637 nan 8.230 nan 0.000 0.432 229 Q N -1.669 118.155 119.800 0.040 0.000 2.269 229 Q HA -0.202 4.137 4.340 -0.001 0.000 0.201 229 Q C 2.114 178.087 176.000 -0.045 0.000 0.946 229 Q CA 1.146 56.962 55.803 0.021 0.000 0.877 229 Q CB -0.333 28.415 28.738 0.017 0.000 0.963 229 Q HN 0.588 nan 8.270 nan 0.000 0.472 230 Q N 0.167 119.916 119.800 -0.086 0.000 2.163 230 Q HA 0.042 4.382 4.340 -0.001 0.000 0.198 230 Q C 0.367 176.054 176.000 -0.521 0.000 0.954 230 Q CA 1.293 56.907 55.803 -0.314 0.000 0.851 230 Q CB 0.214 28.726 28.738 -0.376 0.000 0.928 230 Q HN 0.486 nan 8.270 nan 0.000 0.459 231 F N -1.466 118.475 119.950 -0.015 0.000 2.683 231 F HA 0.521 5.047 4.527 -0.001 0.000 0.306 231 F C 0.608 176.405 175.800 -0.004 0.000 1.102 231 F CA 0.187 58.181 58.000 -0.010 0.000 1.244 231 F CB 1.172 40.163 39.000 -0.014 0.000 1.029 231 F HN 0.117 nan 8.300 nan 0.000 0.545 232 A N -0.941 121.954 122.820 0.124 0.000 2.665 232 A HA 0.227 4.547 4.320 -0.001 0.000 0.268 232 A C 0.355 177.981 177.584 0.071 0.000 1.044 232 A CA -0.197 51.901 52.037 0.101 0.000 0.993 232 A CB 0.022 19.092 19.000 0.117 0.000 1.229 232 A HN 0.153 nan 8.150 nan 0.000 0.576 233 D N 1.003 121.426 120.400 0.039 0.000 2.708 233 D HA -0.216 4.423 4.640 -0.001 0.000 0.236 233 D C 0.182 176.512 176.300 0.051 0.000 1.146 233 D CA 1.364 55.378 54.000 0.025 0.000 0.662 233 D CB -1.669 39.140 40.800 0.015 0.000 1.059 233 D HN 0.794 nan 8.370 nan 0.000 0.428 234 N N -0.291 118.464 118.700 0.092 0.000 2.681 234 N HA -0.236 4.503 4.740 -0.001 0.000 0.250 234 N C -0.437 175.159 175.510 0.144 0.000 1.133 234 N CA 0.815 53.966 53.050 0.168 0.000 0.732 234 N CB -0.296 38.278 38.487 0.144 0.000 1.107 234 N HN 0.296 nan 8.380 nan 0.000 0.559 235 D N 0.830 121.296 120.400 0.110 0.000 2.483 235 D HA 0.179 4.818 4.640 -0.001 0.000 0.220 235 D C 1.274 177.645 176.300 0.120 0.000 1.173 235 D CA -0.232 53.821 54.000 0.089 0.000 0.964 235 D CB 0.609 41.449 40.800 0.067 0.000 1.046 235 D HN -0.024 nan 8.370 nan 0.000 0.517 236 V N 3.077 123.064 119.914 0.122 0.000 2.363 236 V HA -0.354 3.765 4.120 -0.001 0.000 0.254 236 V C 2.552 178.717 176.094 0.119 0.000 1.074 236 V CA 2.356 64.720 62.300 0.107 0.000 1.069 236 V CB -0.885 30.982 31.823 0.074 0.000 0.659 236 V HN 0.663 nan 8.190 nan 0.000 0.455 237 S N 0.516 116.272 115.700 0.095 0.000 2.442 237 S HA -0.189 4.280 4.470 -0.001 0.000 0.236 237 S C 1.860 176.519 174.600 0.097 0.000 1.007 237 S CA 1.242 59.495 58.200 0.088 0.000 0.965 237 S CB -0.475 62.764 63.200 0.064 0.000 0.773 237 S HN 0.688 nan 8.310 nan 0.000 0.504 238 R N -0.571 119.994 120.500 0.108 0.000 2.310 238 R HA 0.278 4.618 4.340 -0.001 0.000 0.202 238 R C -0.405 175.946 176.300 0.084 0.000 0.933 238 R CA -0.071 56.078 56.100 0.081 0.000 1.054 238 R CB -0.143 30.196 30.300 0.066 0.000 0.985 238 R HN 0.424 nan 8.270 nan 0.000 0.489 239 F N 2.251 122.196 119.950 -0.008 0.000 2.464 239 F HA 0.133 4.659 4.527 -0.001 0.000 0.353 239 F C 0.987 176.761 175.800 -0.043 0.000 1.191 239 F CA -0.163 57.818 58.000 -0.032 0.000 1.147 239 F CB 0.454 39.426 39.000 -0.047 0.000 1.294 239 F HN -0.236 nan 8.300 nan 0.000 0.583 240 K N 3.565 123.926 120.400 -0.063 0.000 2.099 240 K HA 0.414 4.733 4.320 -0.001 0.000 0.203 240 K C 0.210 176.775 176.600 -0.058 0.000 1.047 240 K CA 0.760 57.025 56.287 -0.037 0.000 0.963 240 K CB 0.177 32.632 32.500 -0.076 0.000 0.759 240 K HN 0.525 nan 8.250 nan 0.000 0.451 241 A N 0.528 123.240 122.820 -0.180 0.000 2.608 241 A HA 0.529 4.848 4.320 -0.001 0.000 0.292 241 A C -1.521 175.873 177.584 -0.317 0.000 1.066 241 A CA -0.755 51.152 52.037 -0.218 0.000 0.676 241 A CB 1.609 20.491 19.000 -0.196 0.000 1.277 241 A HN -0.009 nan 8.150 nan 0.000 0.413 242 V N -0.900 118.779 119.914 -0.392 0.000 2.971 242 V HA 0.984 5.104 4.120 -0.001 0.000 0.309 242 V C -1.155 174.625 176.094 -0.524 0.000 1.130 242 V CA -0.796 61.275 62.300 -0.383 0.000 0.964 242 V CB 1.846 33.623 31.823 -0.076 0.000 1.029 242 V HN 1.331 nan 8.190 nan 0.000 0.427 243 K N 3.386 123.386 120.400 -0.667 0.000 2.482 243 K HA 0.953 5.272 4.320 -0.001 0.000 0.251 243 K C -0.931 175.451 176.600 -0.363 0.000 0.936 243 K CA 0.358 56.365 56.287 -0.467 0.000 0.791 243 K CB 1.874 33.998 32.500 -0.626 0.000 1.213 243 K HN 1.766 nan 8.250 nan 0.000 0.428 244 A N 3.365 126.040 122.820 -0.241 0.000 2.572 244 A HA 0.771 5.090 4.320 -0.001 0.000 0.295 244 A C -1.565 175.702 177.584 -0.528 0.000 1.072 244 A CA -0.851 50.977 52.037 -0.350 0.000 0.691 244 A CB 1.500 20.440 19.000 -0.100 0.000 1.291 244 A HN 0.718 nan 8.150 nan 0.000 0.404 245 R N 1.173 121.378 120.500 -0.492 0.000 2.494 245 R HA 0.658 4.998 4.340 -0.001 0.000 0.305 245 R C -1.750 174.286 176.300 -0.441 0.000 0.959 245 R CA -0.483 55.353 56.100 -0.439 0.000 0.864 245 R CB 0.702 30.873 30.300 -0.215 0.000 1.159 245 R HN 0.525 nan 8.270 nan 0.000 0.446 246 F N 2.745 122.650 119.950 -0.076 0.000 2.396 246 F HA 0.515 5.042 4.527 -0.001 0.000 0.343 246 F C 0.878 176.651 175.800 -0.045 0.000 1.104 246 F CA -0.024 57.937 58.000 -0.066 0.000 1.161 246 F CB 1.665 40.607 39.000 -0.096 0.000 1.146 246 F HN 0.715 nan 8.300 nan 0.000 0.522 247 A N 3.226 126.144 122.820 0.162 0.000 3.474 247 A HA 0.484 4.804 4.320 -0.001 0.000 0.187 247 A C 0.133 177.766 177.584 0.082 0.000 1.195 247 A CA -0.626 51.461 52.037 0.084 0.000 1.405 247 A CB 0.249 19.278 19.000 0.049 0.000 1.629 247 A HN 0.563 nan 8.150 nan 0.000 0.632 248 K N 0.748 121.187 120.400 0.065 0.000 2.336 248 K HA 0.293 4.613 4.320 -0.001 0.000 0.262 248 K C -2.395 174.214 176.600 0.014 0.000 0.992 248 K CA -1.073 55.253 56.287 0.065 0.000 0.927 248 K CB -0.281 32.262 32.500 0.071 0.000 0.956 248 K HN 0.271 nan 8.250 nan 0.000 0.495 249 P HA 0.105 nan 4.420 nan 0.000 0.274 249 P C -0.944 176.186 177.300 -0.283 0.000 1.246 249 P CA -0.411 62.531 63.100 -0.263 0.000 0.795 249 P CB 0.623 32.066 31.700 -0.429 0.000 1.006 250 V N 1.446 121.100 119.914 -0.433 0.000 2.638 250 V HA 0.337 4.457 4.120 -0.001 0.000 0.306 250 V C -0.999 174.822 176.094 -0.456 0.000 1.052 250 V CA -0.488 61.634 62.300 -0.297 0.000 0.885 250 V CB 1.323 33.026 31.823 -0.199 0.000 0.999 250 V HN 0.370 nan 8.190 nan 0.000 0.424 251 Y N 4.259 124.514 120.300 -0.075 0.000 2.341 251 Y HA 0.461 5.011 4.550 -0.001 0.000 0.337 251 Y C -2.189 173.676 175.900 -0.059 0.000 1.014 251 Y CA -2.963 55.102 58.100 -0.058 0.000 1.111 251 Y CB 1.311 39.754 38.460 -0.029 0.000 1.194 251 Y HN 0.444 nan 8.280 nan 0.000 0.462 252 P HA -0.003 nan 4.420 nan 0.000 0.257 252 P C 0.783 178.107 177.300 0.042 0.000 1.162 252 P CA 2.012 65.130 63.100 0.031 0.000 0.762 252 P CB 0.288 32.019 31.700 0.051 0.000 0.753 253 G N 2.070 110.871 108.800 0.002 0.000 2.391 253 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.204 253 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.204 253 G C 0.242 175.136 174.900 -0.009 0.000 1.012 253 G CA -0.478 44.624 45.100 0.004 0.000 0.651 253 G HN 0.524 nan 8.290 nan 0.000 0.494 254 Q N 0.625 120.424 119.800 -0.001 0.000 2.584 254 Q HA 0.487 4.826 4.340 -0.001 0.000 0.218 254 Q C -0.358 175.607 176.000 -0.058 0.000 1.079 254 Q CA 0.807 56.606 55.803 -0.008 0.000 1.008 254 Q CB 0.375 29.133 28.738 0.033 0.000 1.267 254 Q HN 0.223 nan 8.270 nan 0.000 0.586 255 T N 1.519 116.044 114.554 -0.048 0.000 2.770 255 T HA 0.420 4.769 4.350 -0.001 0.000 0.283 255 T C -0.161 174.494 174.700 -0.075 0.000 0.988 255 T CA -0.546 61.514 62.100 -0.067 0.000 0.957 255 T CB 0.352 69.199 68.868 -0.035 0.000 0.930 255 T HN 0.265 nan 8.240 nan 0.000 0.443 256 L N 3.143 124.291 121.223 -0.125 0.000 2.395 256 L HA 0.449 4.789 4.340 -0.001 0.000 0.269 256 L C 0.555 177.400 176.870 -0.042 0.000 1.133 256 L CA -0.429 54.348 54.840 -0.105 0.000 0.812 256 L CB 0.681 42.621 42.059 -0.198 0.000 1.125 256 L HN 0.521 nan 8.230 nan 0.000 0.452 257 Q N 1.175 120.972 119.800 -0.006 0.000 2.397 257 Q HA 0.281 4.620 4.340 -0.001 0.000 0.260 257 Q C -1.372 174.655 176.000 0.046 0.000 1.002 257 Q CA -0.355 55.457 55.803 0.014 0.000 0.716 257 Q CB 1.707 30.456 28.738 0.018 0.000 1.258 257 Q HN 0.579 nan 8.270 nan 0.000 0.477 258 T N 3.372 117.952 114.554 0.043 0.000 2.762 258 T HA 0.233 4.583 4.350 -0.001 0.000 0.303 258 T C -0.540 174.197 174.700 0.061 0.000 0.977 258 T CA -0.412 61.737 62.100 0.082 0.000 0.961 258 T CB 0.443 69.329 68.868 0.030 0.000 0.944 258 T HN 0.428 nan 8.240 nan 0.000 0.481 259 E N 3.888 124.146 120.200 0.097 0.000 2.227 259 E HA 0.480 4.829 4.350 -0.001 0.000 0.282 259 E C -0.397 176.162 176.600 -0.068 0.000 1.015 259 E CA -0.343 56.005 56.400 -0.087 0.000 0.823 259 E CB 1.150 30.780 29.700 -0.117 0.000 1.081 259 E HN 0.515 nan 8.360 nan 0.000 0.396 260 M N 2.352 121.782 119.600 -0.284 0.000 2.464 260 M HA 0.467 4.947 4.480 -0.001 0.000 0.308 260 M C -1.188 174.953 176.300 -0.265 0.000 1.127 260 M CA -0.648 54.634 55.300 -0.029 0.000 0.913 260 M CB 2.304 35.017 32.600 0.189 0.000 1.689 260 M HN 0.370 nan 8.290 nan 0.000 0.445 261 W N 2.069 123.383 121.300 0.023 0.000 2.619 261 W HA 0.430 5.090 4.660 -0.001 0.000 0.327 261 W C -0.657 175.781 176.519 -0.135 0.000 1.027 261 W CA -0.759 56.573 57.345 -0.021 0.000 1.233 261 W CB 1.836 31.289 29.460 -0.012 0.000 1.370 261 W HN 0.529 nan 8.180 nan 0.000 0.453 262 K N 3.051 123.443 120.400 -0.015 0.000 2.234 262 K HA 0.179 4.499 4.320 -0.001 0.000 0.277 262 K C -0.228 176.390 176.600 0.031 0.000 1.038 262 K CA 0.065 56.263 56.287 -0.149 0.000 0.888 262 K CB 0.920 33.303 32.500 -0.196 0.000 1.091 262 K HN 0.312 nan 8.250 nan 0.000 0.467 263 E N 3.753 123.988 120.200 0.058 0.000 2.795 263 E HA 0.196 4.545 4.350 -0.001 0.000 0.226 263 E C 0.389 177.002 176.600 0.022 0.000 1.088 263 E CA -0.106 56.333 56.400 0.066 0.000 0.812 263 E CB 1.171 30.948 29.700 0.130 0.000 1.328 263 E HN 1.036 nan 8.360 nan 0.000 0.410 264 G N 4.004 112.808 108.800 0.007 0.000 2.536 264 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.277 264 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.277 264 G C 0.648 175.535 174.900 -0.021 0.000 1.155 264 G CA 0.384 45.481 45.100 -0.005 0.000 0.960 264 G HN 0.489 nan 8.290 nan 0.000 0.544 265 N N 0.694 119.371 118.700 -0.038 0.000 2.280 265 N HA 0.233 4.973 4.740 -0.001 0.000 0.192 265 N C 0.766 176.221 175.510 -0.092 0.000 1.109 265 N CA 0.197 53.215 53.050 -0.053 0.000 0.855 265 N CB 0.456 38.916 38.487 -0.045 0.000 0.974 265 N HN 0.518 nan 8.380 nan 0.000 0.482 266 R N 1.682 122.117 120.500 -0.109 0.000 2.295 266 R HA 0.285 4.624 4.340 -0.001 0.000 0.324 266 R C -1.136 175.069 176.300 -0.159 0.000 0.968 266 R CA -0.470 55.525 56.100 -0.174 0.000 0.837 266 R CB 0.463 30.586 30.300 -0.295 0.000 1.133 266 R HN -0.062 nan 8.270 nan 0.000 0.450 267 I N 5.882 126.356 120.570 -0.161 0.000 2.306 267 I HA 0.212 4.381 4.170 -0.001 0.000 0.288 267 I C 0.407 176.554 176.117 0.050 0.000 1.036 267 I CA -0.495 60.714 61.300 -0.153 0.000 1.221 267 I CB 0.582 38.408 38.000 -0.290 0.000 1.385 267 I HN 0.613 nan 8.210 nan 0.000 0.472 268 H N 6.983 126.141 119.070 0.146 0.000 2.629 268 H HA 0.411 4.966 4.556 -0.001 0.000 0.357 268 H C -0.526 175.101 175.328 0.498 0.000 1.121 268 H CA 0.187 56.377 56.048 0.236 0.000 1.406 268 H CB 1.433 31.232 29.762 0.061 0.000 1.456 268 H HN 0.526 nan 8.280 nan 0.000 0.579 269 F N -0.330 119.823 119.950 0.338 0.000 2.668 269 F HA 0.450 4.976 4.527 -0.001 0.000 0.309 269 F C -1.456 174.522 175.800 0.298 0.000 1.117 269 F CA -0.997 57.226 58.000 0.371 0.000 0.951 269 F CB 1.920 41.026 39.000 0.177 0.000 1.323 269 F HN 0.392 nan 8.300 nan 0.000 0.451 270 Q N 1.128 121.240 119.800 0.520 0.000 2.389 270 Q HA 0.677 5.017 4.340 -0.001 0.000 0.277 270 Q C -1.793 174.410 176.000 0.338 0.000 1.082 270 Q CA -0.826 55.148 55.803 0.285 0.000 0.810 270 Q CB 2.904 31.848 28.738 0.343 0.000 1.374 270 Q HN 0.917 nan 8.270 nan 0.000 0.422 271 T N 2.672 117.368 114.554 0.236 0.000 2.861 271 T HA 0.568 4.917 4.350 -0.001 0.000 0.287 271 T C -0.930 173.843 174.700 0.121 0.000 1.003 271 T CA -0.724 61.495 62.100 0.198 0.000 0.977 271 T CB 1.493 70.493 68.868 0.221 0.000 0.996 271 T HN 0.428 nan 8.240 nan 0.000 0.448 272 K N 0.938 121.391 120.400 0.088 0.000 2.349 272 K HA 0.797 5.117 4.320 -0.001 0.000 0.243 272 K C -1.220 175.399 176.600 0.032 0.000 1.058 272 K CA -1.041 55.283 56.287 0.061 0.000 0.871 272 K CB 2.022 34.559 32.500 0.062 0.000 1.337 272 K HN 0.222 nan 8.250 nan 0.000 0.469 273 V N 2.611 122.542 119.914 0.029 0.000 2.284 273 V HA 0.086 4.205 4.120 -0.001 0.000 0.274 273 V C -0.416 175.689 176.094 0.018 0.000 1.023 273 V CA -0.662 61.647 62.300 0.015 0.000 0.808 273 V CB 1.117 32.958 31.823 0.030 0.000 1.035 273 V HN 0.574 nan 8.190 nan 0.000 0.445 274 Q N 4.027 123.831 119.800 0.008 0.000 2.320 274 Q HA 0.071 4.411 4.340 -0.001 0.000 0.262 274 Q C 0.215 176.220 176.000 0.007 0.000 1.225 274 Q CA 1.119 56.927 55.803 0.008 0.000 0.916 274 Q CB 0.345 29.083 28.738 0.000 0.000 1.417 274 Q HN 0.946 nan 8.270 nan 0.000 0.462 275 E N 0.924 121.132 120.200 0.013 0.000 1.187 275 E HA -0.113 4.237 4.350 -0.001 0.000 0.210 275 E C 0.464 177.073 176.600 0.016 0.000 1.048 275 E CA 0.913 57.320 56.400 0.011 0.000 0.985 275 E CB -0.409 29.298 29.700 0.011 0.000 4.809 275 E HN 0.696 nan 8.360 nan 0.000 0.633 276 T N -2.947 111.622 114.554 0.026 0.000 2.954 276 T HA 0.387 4.736 4.350 -0.001 0.000 0.252 276 T C 1.588 176.308 174.700 0.033 0.000 0.983 276 T CA 0.990 63.109 62.100 0.031 0.000 0.941 276 T CB 1.185 70.081 68.868 0.047 0.000 1.141 276 T HN 0.571 nan 8.240 nan 0.000 0.500 277 G N 1.942 110.762 108.800 0.033 0.000 2.184 277 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.264 277 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.264 277 G C -0.285 174.641 174.900 0.043 0.000 0.975 277 G CA 0.188 45.309 45.100 0.036 0.000 0.642 277 G HN 0.618 nan 8.290 nan 0.000 0.536 278 D N 0.146 120.574 120.400 0.048 0.000 2.423 278 D HA 0.290 4.930 4.640 -0.001 0.000 0.238 278 D C 1.095 177.427 176.300 0.054 0.000 1.142 278 D CA 0.232 54.264 54.000 0.053 0.000 0.884 278 D CB 0.784 41.623 40.800 0.065 0.000 1.199 278 D HN 0.307 nan 8.370 nan 0.000 0.438 279 I N 2.046 122.647 120.570 0.053 0.000 2.325 279 I HA -0.026 4.144 4.170 -0.001 0.000 0.291 279 I C 1.567 177.718 176.117 0.057 0.000 1.019 279 I CA -0.431 60.904 61.300 0.057 0.000 1.302 279 I CB 1.400 39.429 38.000 0.049 0.000 1.401 279 I HN 0.226 nan 8.210 nan 0.000 0.485 280 V N 5.252 125.206 119.914 0.066 0.000 3.431 280 V HA 0.367 4.486 4.120 -0.001 0.000 0.253 280 V C 0.634 176.799 176.094 0.118 0.000 1.184 280 V CA 0.500 62.846 62.300 0.076 0.000 1.104 280 V CB 0.132 31.986 31.823 0.052 0.000 0.799 280 V HN 0.515 nan 8.190 nan 0.000 0.462 281 I N 1.885 122.516 120.570 0.101 0.000 2.534 281 I HA 0.600 4.770 4.170 -0.001 0.000 0.288 281 I C -0.522 175.577 176.117 -0.030 0.000 1.077 281 I CA -0.182 61.155 61.300 0.062 0.000 1.051 281 I CB 2.284 40.375 38.000 0.152 0.000 1.234 281 I HN 0.357 nan 8.210 nan 0.000 0.425 282 S N 4.004 119.636 115.700 -0.114 0.000 2.634 282 S HA 0.493 4.963 4.470 -0.001 0.000 0.296 282 S C 0.001 174.475 174.600 -0.210 0.000 1.104 282 S CA -0.743 57.378 58.200 -0.132 0.000 0.920 282 S CB 1.883 65.037 63.200 -0.076 0.000 1.111 282 S HN 0.709 nan 8.310 nan 0.000 0.493 283 N N 0.071 118.662 118.700 -0.182 0.000 2.708 283 N HA -0.184 4.555 4.740 -0.001 0.000 0.251 283 N C 0.074 175.456 175.510 -0.214 0.000 1.017 283 N CA 1.067 54.021 53.050 -0.159 0.000 0.742 283 N CB -1.591 36.833 38.487 -0.107 0.000 0.943 283 N HN 0.998 nan 8.380 nan 0.000 0.539 284 A N 0.018 122.575 122.820 -0.437 0.000 2.261 284 A HA 0.842 5.161 4.320 -0.001 0.000 0.323 284 A C -0.135 177.166 177.584 -0.472 0.000 1.107 284 A CA -0.362 51.257 52.037 -0.697 0.000 0.883 284 A CB 1.099 19.206 19.000 -1.489 0.000 1.251 284 A HN 0.469 nan 8.150 nan 0.000 0.502 285 Y N -3.193 116.906 120.300 -0.334 0.000 2.779 285 Y HA 0.601 5.151 4.550 -0.001 0.000 0.340 285 Y C -1.470 174.448 175.900 0.029 0.000 1.252 285 Y CA -1.199 56.839 58.100 -0.104 0.000 1.072 285 Y CB 0.858 39.109 38.460 -0.349 0.000 1.343 285 Y HN 1.305 nan 8.280 nan 0.000 0.450 286 V N 1.907 121.928 119.914 0.178 0.000 2.752 286 V HA 0.507 4.627 4.120 -0.001 0.000 0.302 286 V C -1.864 174.168 176.094 -0.103 0.000 1.133 286 V CA -0.458 61.771 62.300 -0.119 0.000 0.919 286 V CB 1.745 33.349 31.823 -0.365 0.000 1.026 286 V HN 0.878 nan 8.190 nan 0.000 0.429 287 D N 6.429 126.764 120.400 -0.108 0.000 2.225 287 D HA 0.546 5.186 4.640 -0.001 0.000 0.248 287 D C -0.207 175.962 176.300 -0.218 0.000 1.096 287 D CA 0.194 54.124 54.000 -0.117 0.000 0.863 287 D CB 2.046 42.825 40.800 -0.035 0.000 1.156 287 D HN 0.565 nan 8.370 nan 0.000 0.450 288 L N 1.028 122.156 121.223 -0.158 0.000 2.313 288 L HA 0.679 5.018 4.340 -0.001 0.000 0.268 288 L C 0.698 177.531 176.870 -0.061 0.000 1.010 288 L CA -1.028 53.738 54.840 -0.123 0.000 0.814 288 L CB 1.483 43.492 42.059 -0.083 0.000 1.304 288 L HN 0.325 nan 8.230 nan 0.000 0.441 289 A N 0.000 122.803 122.820 -0.029 0.000 2.254 289 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 289 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 289 A CB 0.000 19.005 19.000 0.008 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486