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 2ixp_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLDRVDWPHA TFSTPVKRIF DTQTTLDFQS SLAIHRIKYH LHKYTTLISH DATA SEQUENCE CSDPDPHATA SSIAMVNGLM GVLDKLAHLI DETPPLXXXX XXGNLACREW DATA SEQUENCE HHKLDERLPQ WLQEMLPSEY HEVVPELQYY LGNSFGSSTR LDYGTGHELS DATA SEQUENCE FMATVAALDM LGMFPHMRGA DVFLLFNKYY TIMRRLILTY TLEPAGSHGV DATA SEQUENCE WGLDDHFHLV YILGSSQWQL LDAQAPLQPR EILDKSLVRE YKDTNFYCQG DATA SEQUENCE INFINEVKMG PFEEHSPILY DIAVTVPRWS KVCKGLLKMY SVEVLKKFPV DATA SEQUENCE VQHFWFGTGF FPWVNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.554 174.600 -0.077 0.000 1.055 2 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 2 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 3 L N 1.690 122.826 121.223 -0.144 0.000 2.201 3 L HA -0.025 4.314 4.340 -0.001 0.000 0.212 3 L C 2.042 178.730 176.870 -0.303 0.000 1.105 3 L CA 1.327 56.045 54.840 -0.205 0.000 0.775 3 L CB -0.821 41.060 42.059 -0.297 0.000 0.913 3 L HN 0.721 nan 8.230 nan 0.000 0.440 4 D N 1.679 121.876 120.400 -0.338 0.000 2.077 4 D HA -0.134 4.505 4.640 -0.001 0.000 0.196 4 D C 1.097 177.420 176.300 0.039 0.000 0.986 4 D CA 0.889 54.735 54.000 -0.256 0.000 0.829 4 D CB -0.019 40.691 40.800 -0.150 0.000 0.983 4 D HN 0.463 nan 8.370 nan 0.000 0.453 5 R N -0.895 119.637 120.500 0.053 0.000 2.817 5 R HA 0.670 5.009 4.340 -0.001 0.000 0.268 5 R C -1.384 174.986 176.300 0.117 0.000 1.027 5 R CA -1.030 55.143 56.100 0.121 0.000 0.928 5 R CB 1.694 32.067 30.300 0.121 0.000 1.228 5 R HN -0.131 nan 8.270 nan 0.000 0.469 6 V N 0.890 120.909 119.914 0.176 0.000 2.532 6 V HA 0.066 4.186 4.120 -0.001 0.000 0.295 6 V C 0.331 176.548 176.094 0.204 0.000 1.041 6 V CA -0.165 62.243 62.300 0.181 0.000 0.926 6 V CB 1.509 33.505 31.823 0.288 0.000 0.992 6 V HN 0.958 nan 8.190 nan 0.000 0.457 7 D N 3.528 124.007 120.400 0.132 0.000 2.420 7 D HA -0.127 4.513 4.640 -0.001 0.000 0.233 7 D C 0.724 177.138 176.300 0.191 0.000 1.017 7 D CA 0.121 54.196 54.000 0.125 0.000 0.951 7 D CB 0.127 40.955 40.800 0.047 0.000 0.877 7 D HN 0.567 nan 8.370 nan 0.000 0.528 8 W N 1.267 122.658 121.300 0.151 0.000 2.484 8 W HA -0.063 4.597 4.660 -0.001 0.000 0.337 8 W C -1.646 174.938 176.519 0.107 0.000 1.214 8 W CA -1.109 56.345 57.345 0.183 0.000 1.296 8 W CB 0.278 29.919 29.460 0.301 0.000 1.174 8 W HN 0.112 nan 8.180 nan 0.000 0.564 9 P HA -0.158 nan 4.420 nan 0.000 0.214 9 P C 0.308 177.416 177.300 -0.319 0.000 1.162 9 P CA 1.545 63.978 63.100 -1.112 0.000 0.874 9 P CB -0.227 30.909 31.700 -0.940 0.000 0.784 10 H N 0.408 119.313 119.070 -0.275 0.000 3.792 10 H HA 0.456 5.012 4.556 -0.001 0.000 0.229 10 H C -0.660 174.596 175.328 -0.121 0.000 1.632 10 H CA 0.122 56.068 56.048 -0.170 0.000 1.522 10 H CB -1.264 28.412 29.762 -0.144 0.000 1.822 10 H HN 0.096 nan 8.280 nan 0.000 0.672 11 A N 2.296 124.951 122.820 -0.276 0.000 2.590 11 A HA 0.356 4.676 4.320 -0.001 0.000 0.309 11 A C -0.179 177.162 177.584 -0.406 0.000 1.039 11 A CA -0.659 51.198 52.037 -0.300 0.000 0.824 11 A CB 0.305 19.175 19.000 -0.217 0.000 1.247 11 A HN 0.412 nan 8.150 nan 0.000 0.394 12 T N -0.138 114.182 114.554 -0.390 0.000 2.912 12 T HA 0.758 5.108 4.350 -0.001 0.000 0.280 12 T C -0.510 173.910 174.700 -0.467 0.000 0.989 12 T CA -0.276 61.643 62.100 -0.302 0.000 0.995 12 T CB 0.720 69.502 68.868 -0.142 0.000 1.077 12 T HN 0.442 nan 8.240 nan 0.000 0.531 13 F N 1.571 121.511 119.950 -0.016 0.000 2.532 13 F HA 0.396 4.923 4.527 -0.001 0.000 0.365 13 F C 0.589 176.403 175.800 0.025 0.000 1.112 13 F CA -0.793 57.199 58.000 -0.015 0.000 1.082 13 F CB 1.272 40.269 39.000 -0.005 0.000 1.319 13 F HN 0.629 nan 8.300 nan 0.000 0.457 14 S N 0.103 115.910 115.700 0.178 0.000 2.687 14 S HA 0.509 4.979 4.470 -0.001 0.000 0.283 14 S C -0.105 174.588 174.600 0.155 0.000 1.170 14 S CA -0.971 57.311 58.200 0.137 0.000 1.008 14 S CB 1.327 64.575 63.200 0.080 0.000 1.026 14 S HN 0.369 nan 8.310 nan 0.000 0.541 15 T N 3.860 118.479 114.554 0.109 0.000 2.853 15 T HA 0.280 4.630 4.350 -0.001 0.000 0.298 15 T C -2.289 172.432 174.700 0.036 0.000 0.978 15 T CA -0.455 61.695 62.100 0.085 0.000 1.152 15 T CB -0.162 68.749 68.868 0.071 0.000 0.914 15 T HN 0.411 nan 8.240 nan 0.000 0.539 16 P HA 0.308 nan 4.420 nan 0.000 0.270 16 P C -0.717 176.500 177.300 -0.138 0.000 1.223 16 P CA -0.397 62.613 63.100 -0.149 0.000 0.785 16 P CB 0.564 31.909 31.700 -0.591 0.000 0.923 17 V N 2.416 122.226 119.914 -0.174 0.000 3.483 17 V HA 0.352 4.472 4.120 -0.001 0.000 0.269 17 V C -1.237 174.432 176.094 -0.708 0.000 0.854 17 V CA -0.716 61.330 62.300 -0.423 0.000 1.169 17 V CB -0.233 31.416 31.823 -0.291 0.000 0.867 17 V HN 0.616 nan 8.190 nan 0.000 0.497 18 K N 2.973 122.692 120.400 -1.136 0.000 6.228 18 K HA -0.193 4.126 4.320 -0.001 0.000 0.581 18 K C 0.056 176.216 176.600 -0.734 0.000 1.437 18 K CA 1.480 56.846 56.287 -1.534 0.000 1.549 18 K CB -0.908 30.342 32.500 -2.084 0.000 1.807 18 K HN 0.830 nan 8.250 nan 0.000 0.358 19 R N 3.287 123.510 120.500 -0.462 0.000 2.394 19 R HA 0.454 4.793 4.340 -0.001 0.000 0.220 19 R C 0.173 176.163 176.300 -0.516 0.000 0.887 19 R CA 0.378 56.156 56.100 -0.538 0.000 1.034 19 R CB 0.646 30.290 30.300 -1.094 0.000 1.179 19 R HN 0.589 nan 8.270 nan 0.000 0.561 20 I N 1.983 122.327 120.570 -0.377 0.000 2.291 20 I HA 0.179 4.348 4.170 -0.001 0.000 0.292 20 I C -0.110 175.849 176.117 -0.264 0.000 1.064 20 I CA -0.199 61.006 61.300 -0.158 0.000 1.269 20 I CB 0.771 38.789 38.000 0.029 0.000 1.418 20 I HN 0.050 nan 8.210 nan 0.000 0.485 21 F N 2.848 122.811 119.950 0.021 0.000 2.414 21 F HA 0.097 4.623 4.527 -0.001 0.000 0.255 21 F C 1.259 176.936 175.800 -0.205 0.000 1.032 21 F CA -0.168 57.830 58.000 -0.003 0.000 1.049 21 F CB -0.445 38.522 39.000 -0.055 0.000 1.140 21 F HN 0.379 nan 8.300 nan 0.000 0.643 22 D N -0.231 120.146 120.400 -0.038 0.000 2.414 22 D HA 0.070 4.709 4.640 -0.001 0.000 0.259 22 D C 1.252 177.349 176.300 -0.338 0.000 1.269 22 D CA 0.220 54.046 54.000 -0.290 0.000 1.028 22 D CB -0.590 40.136 40.800 -0.124 0.000 1.093 22 D HN 0.193 nan 8.370 nan 0.000 0.545 23 T N -1.139 113.234 114.554 -0.301 0.000 2.624 23 T HA -0.376 3.974 4.350 -0.001 0.000 0.266 23 T C 1.672 176.375 174.700 0.006 0.000 1.050 23 T CA 2.432 64.465 62.100 -0.111 0.000 1.163 23 T CB -0.541 68.286 68.868 -0.070 0.000 0.861 23 T HN 0.588 nan 8.240 nan 0.000 0.443 24 Q N 0.941 120.748 119.800 0.011 0.000 2.002 24 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 24 Q C 2.465 178.547 176.000 0.137 0.000 0.988 24 Q CA 2.492 58.334 55.803 0.064 0.000 0.843 24 Q CB -1.136 27.633 28.738 0.052 0.000 0.908 24 Q HN 0.466 nan 8.270 nan 0.000 0.420 25 T N -0.854 113.802 114.554 0.169 0.000 3.007 25 T HA -0.081 4.269 4.350 -0.001 0.000 0.270 25 T C 1.342 176.286 174.700 0.407 0.000 1.107 25 T CA 1.585 63.873 62.100 0.312 0.000 1.118 25 T CB -0.403 68.641 68.868 0.293 0.000 0.889 25 T HN 0.561 nan 8.240 nan 0.000 0.506 26 T N 2.051 116.777 114.554 0.287 0.000 2.951 26 T HA 0.099 4.449 4.350 -0.001 0.000 0.268 26 T C 1.769 176.659 174.700 0.316 0.000 1.073 26 T CA 0.377 62.684 62.100 0.345 0.000 1.134 26 T CB -0.074 68.959 68.868 0.275 0.000 0.884 26 T HN 0.217 nan 8.240 nan 0.000 0.479 27 L N 1.400 122.749 121.223 0.211 0.000 2.156 27 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 27 L C 1.733 178.683 176.870 0.134 0.000 1.095 27 L CA 1.718 56.647 54.840 0.149 0.000 0.770 27 L CB -1.025 41.089 42.059 0.093 0.000 0.914 27 L HN 0.241 nan 8.230 nan 0.000 0.439 28 D N -0.848 119.659 120.400 0.178 0.000 2.224 28 D HA -0.199 4.441 4.640 -0.001 0.000 0.205 28 D C 1.883 178.132 176.300 -0.085 0.000 0.965 28 D CA 0.449 54.474 54.000 0.043 0.000 0.852 28 D CB -0.237 40.616 40.800 0.089 0.000 0.947 28 D HN 0.131 nan 8.370 nan 0.000 0.494 29 F N 2.026 121.983 119.950 0.011 0.000 2.192 29 F HA -0.217 4.309 4.527 -0.001 0.000 0.301 29 F C 1.901 177.698 175.800 -0.005 0.000 1.079 29 F CA 1.317 59.334 58.000 0.029 0.000 1.303 29 F CB -0.173 39.030 39.000 0.339 0.000 1.024 29 F HN -0.090 nan 8.300 nan 0.000 0.494 30 Q N -0.677 119.037 119.800 -0.143 0.000 2.167 30 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 30 Q C 2.134 178.066 176.000 -0.113 0.000 0.970 30 Q CA 1.487 57.158 55.803 -0.220 0.000 0.855 30 Q CB -0.813 27.870 28.738 -0.092 0.000 0.911 30 Q HN 0.352 nan 8.270 nan 0.000 0.438 31 S N 1.340 116.973 115.700 -0.112 0.000 2.605 31 S HA 0.042 4.511 4.470 -0.001 0.000 0.217 31 S C 0.774 175.255 174.600 -0.199 0.000 0.958 31 S CA -0.103 58.049 58.200 -0.081 0.000 0.919 31 S CB 0.083 63.227 63.200 -0.094 0.000 0.780 31 S HN 0.413 nan 8.310 nan 0.000 0.507 32 S N 0.701 116.247 115.700 -0.256 0.000 2.614 32 S HA 0.391 4.861 4.470 -0.001 0.000 0.265 32 S C 0.980 175.483 174.600 -0.161 0.000 1.303 32 S CA -0.670 57.353 58.200 -0.295 0.000 1.000 32 S CB 0.670 63.675 63.200 -0.324 0.000 0.935 32 S HN 0.071 nan 8.310 nan 0.000 0.551 33 L N 1.883 123.039 121.223 -0.113 0.000 2.027 33 L HA 0.079 4.418 4.340 -0.001 0.000 0.206 33 L C 2.924 179.907 176.870 0.190 0.000 1.074 33 L CA 2.136 56.953 54.840 -0.037 0.000 0.745 33 L CB -1.399 40.669 42.059 0.014 0.000 0.898 33 L HN 0.992 nan 8.230 nan 0.000 0.433 34 A N -0.473 122.544 122.820 0.328 0.000 1.927 34 A HA -0.298 4.022 4.320 -0.001 0.000 0.220 34 A C 2.370 180.278 177.584 0.540 0.000 1.185 34 A CA 2.375 54.813 52.037 0.670 0.000 0.639 34 A CB -0.952 18.646 19.000 0.997 0.000 0.820 34 A HN 0.463 nan 8.150 nan 0.000 0.451 35 I N -1.311 119.425 120.570 0.278 0.000 2.163 35 I HA -0.253 3.916 4.170 -0.001 0.000 0.240 35 I C 2.493 178.712 176.117 0.169 0.000 1.081 35 I CA 1.626 62.947 61.300 0.035 0.000 1.353 35 I CB -0.335 37.367 38.000 -0.496 0.000 1.054 35 I HN 0.518 nan 8.210 nan 0.000 0.407 36 H N 0.752 119.847 119.070 0.041 0.000 2.265 36 H HA -0.222 4.334 4.556 -0.001 0.000 0.295 36 H C 2.359 177.816 175.328 0.215 0.000 1.084 36 H CA 1.738 57.847 56.048 0.101 0.000 1.261 36 H CB -0.421 29.377 29.762 0.059 0.000 1.360 36 H HN 0.354 nan 8.280 nan 0.000 0.487 37 R N 0.435 121.170 120.500 0.390 0.000 2.139 37 R HA -0.144 4.195 4.340 -0.001 0.000 0.243 37 R C 2.476 179.122 176.300 0.576 0.000 1.145 37 R CA 1.367 57.748 56.100 0.469 0.000 0.976 37 R CB -0.299 30.227 30.300 0.377 0.000 0.866 37 R HN 0.351 nan 8.270 nan 0.000 0.449 38 I N 1.082 121.925 120.570 0.454 0.000 2.133 38 I HA -0.286 3.884 4.170 -0.001 0.000 0.238 38 I C 2.284 178.496 176.117 0.159 0.000 1.074 38 I CA 1.428 62.891 61.300 0.273 0.000 1.342 38 I CB -0.203 37.861 38.000 0.108 0.000 1.053 38 I HN 0.115 nan 8.210 nan 0.000 0.404 39 K N 0.014 120.472 120.400 0.097 0.000 2.044 39 K HA -0.283 4.037 4.320 -0.001 0.000 0.210 39 K C 2.220 178.773 176.600 -0.079 0.000 1.049 39 K CA 2.006 58.257 56.287 -0.060 0.000 0.927 39 K CB -0.754 31.735 32.500 -0.019 0.000 0.713 39 K HN 0.291 nan 8.250 nan 0.000 0.443 40 Y N 1.789 122.111 120.300 0.035 0.000 2.151 40 Y HA -0.296 4.253 4.550 -0.001 0.000 0.284 40 Y C 2.097 177.869 175.900 -0.215 0.000 1.166 40 Y CA 1.979 60.074 58.100 -0.010 0.000 1.163 40 Y CB -0.349 38.114 38.460 0.005 0.000 0.974 40 Y HN 0.219 nan 8.280 nan 0.000 0.511 41 H N -1.456 117.497 119.070 -0.196 0.000 2.502 41 H HA -0.027 4.529 4.556 -0.001 0.000 0.283 41 H C 1.836 176.661 175.328 -0.838 0.000 1.015 41 H CA 1.022 56.687 56.048 -0.638 0.000 1.298 41 H CB -0.256 29.267 29.762 -0.397 0.000 1.411 41 H HN 0.353 nan 8.280 nan 0.000 0.556 42 L N 0.335 121.332 121.223 -0.378 0.000 2.005 42 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 42 L C 1.932 178.549 176.870 -0.421 0.000 1.072 42 L CA 1.875 56.480 54.840 -0.393 0.000 0.744 42 L CB -0.702 41.091 42.059 -0.444 0.000 0.895 42 L HN 0.339 nan 8.230 nan 0.000 0.433 43 H N -0.092 118.808 119.070 -0.283 0.000 2.387 43 H HA -0.198 4.357 4.556 -0.001 0.000 0.299 43 H C 2.220 177.358 175.328 -0.316 0.000 1.099 43 H CA 1.791 57.681 56.048 -0.264 0.000 1.315 43 H CB -0.143 29.482 29.762 -0.229 0.000 1.380 43 H HN 0.426 nan 8.280 nan 0.000 0.513 44 K N 0.586 120.728 120.400 -0.430 0.000 2.025 44 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 44 K C 1.861 178.390 176.600 -0.119 0.000 1.049 44 K CA 1.025 57.077 56.287 -0.390 0.000 0.933 44 K CB -0.098 32.015 32.500 -0.645 0.000 0.714 44 K HN 0.320 nan 8.250 nan 0.000 0.438 45 Y N -0.006 120.239 120.300 -0.093 0.000 2.439 45 Y HA -0.087 4.463 4.550 -0.001 0.000 0.292 45 Y C 2.236 178.081 175.900 -0.092 0.000 1.130 45 Y CA 0.437 58.503 58.100 -0.057 0.000 1.254 45 Y CB 0.156 38.616 38.460 0.001 0.000 1.000 45 Y HN 0.111 nan 8.280 nan 0.000 0.554 46 T N -0.869 113.687 114.554 0.005 0.000 2.942 46 T HA -0.103 4.246 4.350 -0.001 0.000 0.265 46 T C 1.822 176.495 174.700 -0.045 0.000 1.062 46 T CA 1.742 63.830 62.100 -0.020 0.000 1.139 46 T CB -0.234 68.617 68.868 -0.028 0.000 0.883 46 T HN 0.415 nan 8.240 nan 0.000 0.468 47 T N 2.173 116.677 114.554 -0.083 0.000 2.851 47 T HA 0.179 4.528 4.350 -0.001 0.000 0.262 47 T C 2.038 176.509 174.700 -0.383 0.000 1.043 47 T CA 0.425 62.432 62.100 -0.155 0.000 1.140 47 T CB -0.477 68.327 68.868 -0.107 0.000 0.872 47 T HN 0.184 nan 8.240 nan 0.000 0.446 48 L N 0.422 121.471 121.223 -0.291 0.000 2.081 48 L HA -0.017 4.323 4.340 -0.001 0.000 0.212 48 L C 2.488 179.203 176.870 -0.258 0.000 1.080 48 L CA 1.326 55.969 54.840 -0.328 0.000 0.754 48 L CB -0.387 41.663 42.059 -0.015 0.000 0.893 48 L HN 0.261 nan 8.230 nan 0.000 0.433 49 I N -0.594 119.913 120.570 -0.105 0.000 2.928 49 I HA -0.181 3.988 4.170 -0.001 0.000 0.266 49 I C 2.317 178.408 176.117 -0.044 0.000 1.234 49 I CA 0.863 62.150 61.300 -0.021 0.000 1.483 49 I CB 0.135 38.172 38.000 0.062 0.000 1.097 49 I HN 0.315 nan 8.210 nan 0.000 0.455 50 S N -0.883 114.761 115.700 -0.092 0.000 2.603 50 S HA -0.131 4.338 4.470 -0.001 0.000 0.229 50 S C 1.530 176.197 174.600 0.111 0.000 0.972 50 S CA 0.505 58.706 58.200 0.001 0.000 0.935 50 S CB -0.498 62.715 63.200 0.021 0.000 0.769 50 S HN 0.487 nan 8.310 nan 0.000 0.536 51 H N -0.010 119.071 119.070 0.018 0.000 2.544 51 H HA 0.316 4.871 4.556 -0.001 0.000 0.269 51 H C 0.632 175.953 175.328 -0.012 0.000 0.970 51 H CA -0.787 55.267 56.048 0.011 0.000 1.219 51 H CB -0.258 29.515 29.762 0.019 0.000 1.421 51 H HN 0.521 nan 8.280 nan 0.000 0.555 52 C N 2.901 122.251 119.300 0.083 0.000 2.842 52 C HA 0.282 4.742 4.460 -0.001 0.000 0.311 52 C C 1.885 176.807 174.990 -0.112 0.000 1.312 52 C CA -0.011 58.989 59.018 -0.029 0.000 1.651 52 C CB -1.980 25.727 27.740 -0.055 0.000 1.826 52 C HN 0.543 nan 8.230 nan 0.000 0.491 53 S N 0.235 115.910 115.700 -0.042 0.000 2.402 53 S HA -0.114 4.356 4.470 -0.001 0.000 0.229 53 S C 0.648 175.209 174.600 -0.064 0.000 1.021 53 S CA 1.463 59.659 58.200 -0.006 0.000 0.974 53 S CB -0.123 63.167 63.200 0.150 0.000 0.800 53 S HN 0.769 nan 8.310 nan 0.000 0.484 54 D N 2.481 122.818 120.400 -0.105 0.000 2.886 54 D HA 0.380 5.020 4.640 -0.001 0.000 0.355 54 D C -2.557 173.616 176.300 -0.212 0.000 1.274 54 D CA -2.114 51.818 54.000 -0.114 0.000 0.836 54 D CB 0.606 41.384 40.800 -0.036 0.000 1.109 54 D HN 0.231 nan 8.370 nan 0.000 0.488 55 P HA 0.144 nan 4.420 nan 0.000 0.270 55 P C -0.185 176.905 177.300 -0.350 0.000 1.223 55 P CA -0.291 62.510 63.100 -0.497 0.000 0.785 55 P CB 0.850 31.831 31.700 -1.199 0.000 0.923 56 D N 2.254 122.522 120.400 -0.221 0.000 2.365 56 D HA 0.080 4.719 4.640 -0.001 0.000 0.237 56 D C -1.163 175.041 176.300 -0.160 0.000 1.190 56 D CA -2.354 51.544 54.000 -0.170 0.000 0.867 56 D CB 0.467 41.214 40.800 -0.087 0.000 1.050 56 D HN 0.125 nan 8.370 nan 0.000 0.491 57 P HA -0.176 nan 4.420 nan 0.000 0.218 57 P C 0.129 177.376 177.300 -0.089 0.000 1.146 57 P CA 1.312 64.314 63.100 -0.162 0.000 0.813 57 P CB -0.055 31.487 31.700 -0.264 0.000 0.778 58 H N -1.036 118.047 119.070 0.023 0.000 2.519 58 H HA 0.492 5.047 4.556 -0.001 0.000 0.289 58 H C 1.043 176.386 175.328 0.025 0.000 1.040 58 H CA -0.704 55.356 56.048 0.020 0.000 1.165 58 H CB -0.029 29.736 29.762 0.006 0.000 1.462 58 H HN 0.144 nan 8.280 nan 0.000 0.555 59 A N 0.322 123.204 122.820 0.103 0.000 2.429 59 A HA 0.157 4.476 4.320 -0.001 0.000 0.242 59 A C 1.097 178.729 177.584 0.081 0.000 1.088 59 A CA 0.528 52.615 52.037 0.083 0.000 0.784 59 A CB 0.427 19.469 19.000 0.070 0.000 1.038 59 A HN 0.402 nan 8.150 nan 0.000 0.501 60 T N -0.815 113.774 114.554 0.059 0.000 3.177 60 T HA 0.463 4.813 4.350 -0.001 0.000 0.262 60 T C 0.490 175.210 174.700 0.033 0.000 0.959 60 T CA 0.795 62.920 62.100 0.043 0.000 0.996 60 T CB 0.086 68.973 68.868 0.032 0.000 1.185 60 T HN 1.203 nan 8.240 nan 0.000 0.486 61 A N 0.821 123.661 122.820 0.033 0.000 2.355 61 A HA 0.817 5.137 4.320 -0.001 0.000 0.324 61 A C 0.132 177.736 177.584 0.033 0.000 1.117 61 A CA -0.448 51.607 52.037 0.029 0.000 0.785 61 A CB 1.571 20.586 19.000 0.025 0.000 1.254 61 A HN 0.209 nan 8.150 nan 0.000 0.453 62 S N -0.226 115.494 115.700 0.033 0.000 2.640 62 S HA 0.366 4.836 4.470 -0.001 0.000 0.262 62 S C 1.186 175.811 174.600 0.041 0.000 1.232 62 S CA 0.258 58.478 58.200 0.034 0.000 0.988 62 S CB 0.402 63.618 63.200 0.027 0.000 1.034 62 S HN 1.254 nan 8.310 nan 0.000 0.569 63 S N 0.508 116.237 115.700 0.047 0.000 2.568 63 S HA 0.369 4.838 4.470 -0.001 0.000 0.232 63 S C 0.179 174.823 174.600 0.073 0.000 0.975 63 S CA -0.435 57.797 58.200 0.053 0.000 0.949 63 S CB -0.382 62.846 63.200 0.047 0.000 0.829 63 S HN 0.577 nan 8.310 nan 0.000 0.479 64 I N 2.364 122.985 120.570 0.086 0.000 2.318 64 I HA 0.362 4.532 4.170 -0.001 0.000 0.285 64 I C 1.644 177.838 176.117 0.128 0.000 1.127 64 I CA -0.417 60.957 61.300 0.124 0.000 1.243 64 I CB -0.385 37.714 38.000 0.165 0.000 1.498 64 I HN 0.233 nan 8.210 nan 0.000 0.535 65 A N 5.271 128.145 122.820 0.091 0.000 1.745 65 A HA -0.390 3.930 4.320 -0.001 0.000 0.339 65 A C 2.040 179.674 177.584 0.084 0.000 4.536 65 A CA 3.004 55.084 52.037 0.071 0.000 1.018 65 A CB -0.849 18.183 19.000 0.053 0.000 0.591 65 A HN 0.701 nan 8.150 nan 0.000 0.481 66 M N -0.072 119.588 119.600 0.100 0.000 2.446 66 M HA -0.030 4.449 4.480 -0.001 0.000 0.263 66 M C 1.876 178.360 176.300 0.307 0.000 1.066 66 M CA 2.134 57.494 55.300 0.101 0.000 1.087 66 M CB -0.575 31.971 32.600 -0.089 0.000 1.406 66 M HN 0.928 nan 8.290 nan 0.000 0.459 67 V N -0.920 119.197 119.914 0.338 0.000 2.488 67 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 67 V C 1.639 177.783 176.094 0.084 0.000 1.046 67 V CA 2.313 64.718 62.300 0.176 0.000 1.053 67 V CB -1.019 30.745 31.823 -0.098 0.000 0.679 67 V HN 0.536 nan 8.190 nan 0.000 0.458 68 N N 1.767 120.510 118.700 0.072 0.000 2.069 68 N HA -0.062 4.677 4.740 -0.001 0.000 0.191 68 N C 1.973 177.502 175.510 0.031 0.000 1.031 68 N CA 1.888 54.962 53.050 0.041 0.000 0.852 68 N CB -0.843 37.664 38.487 0.033 0.000 1.018 68 N HN 0.611 nan 8.380 nan 0.000 0.423 69 G N 1.031 109.855 108.800 0.040 0.000 2.469 69 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.219 69 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.219 69 G C 1.410 176.322 174.900 0.021 0.000 1.150 69 G CA 0.681 45.794 45.100 0.020 0.000 0.763 69 G HN 0.194 nan 8.290 nan 0.000 0.561 70 L N 0.549 121.804 121.223 0.053 0.000 2.056 70 L HA 0.082 4.422 4.340 -0.001 0.000 0.207 70 L C 2.779 179.679 176.870 0.049 0.000 1.078 70 L CA 1.432 56.308 54.840 0.060 0.000 0.749 70 L CB -0.489 41.623 42.059 0.088 0.000 0.901 70 L HN 0.153 nan 8.230 nan 0.000 0.433 71 M N -0.649 118.970 119.600 0.032 0.000 2.082 71 M HA -0.175 4.304 4.480 -0.001 0.000 0.258 71 M C 2.277 178.557 176.300 -0.033 0.000 1.069 71 M CA 1.722 57.026 55.300 0.008 0.000 1.102 71 M CB -1.971 30.630 32.600 0.003 0.000 1.336 71 M HN 0.445 nan 8.290 nan 0.000 0.404 72 G N 0.592 109.364 108.800 -0.047 0.000 2.529 72 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.219 72 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.219 72 G C 1.549 176.339 174.900 -0.184 0.000 1.177 72 G CA 1.692 46.730 45.100 -0.105 0.000 0.773 72 G HN 0.389 nan 8.290 nan 0.000 0.573 73 V N 1.007 120.836 119.914 -0.142 0.000 2.307 73 V HA -0.087 4.033 4.120 -0.001 0.000 0.245 73 V C 2.865 178.866 176.094 -0.154 0.000 1.045 73 V CA 1.421 63.605 62.300 -0.195 0.000 1.024 73 V CB -0.761 31.052 31.823 -0.017 0.000 0.651 73 V HN 0.336 nan 8.190 nan 0.000 0.449 74 L N 0.086 121.296 121.223 -0.022 0.000 2.197 74 L HA -0.263 4.076 4.340 -0.001 0.000 0.215 74 L C 2.092 178.921 176.870 -0.068 0.000 1.095 74 L CA 1.705 56.557 54.840 0.021 0.000 0.764 74 L CB -0.527 41.573 42.059 0.068 0.000 0.897 74 L HN 0.396 nan 8.230 nan 0.000 0.436 75 D N -1.044 119.283 120.400 -0.122 0.000 2.338 75 D HA -0.058 4.581 4.640 -0.001 0.000 0.208 75 D C 2.118 178.305 176.300 -0.188 0.000 0.997 75 D CA 0.535 54.460 54.000 -0.125 0.000 0.880 75 D CB 0.327 41.053 40.800 -0.123 0.000 0.980 75 D HN 0.048 nan 8.370 nan 0.000 0.509 76 K N -0.097 120.081 120.400 -0.369 0.000 2.057 76 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 76 K C 1.955 178.258 176.600 -0.495 0.000 1.050 76 K CA 0.903 56.797 56.287 -0.655 0.000 0.935 76 K CB 0.045 31.677 32.500 -1.447 0.000 0.715 76 K HN 0.139 nan 8.250 nan 0.000 0.439 77 L N -1.906 119.103 121.223 -0.356 0.000 2.179 77 L HA 0.217 4.556 4.340 -0.001 0.000 0.208 77 L C 2.180 179.070 176.870 0.034 0.000 1.096 77 L CA 1.330 56.112 54.840 -0.097 0.000 0.779 77 L CB -0.847 41.145 42.059 -0.111 0.000 0.922 77 L HN -0.083 nan 8.230 nan 0.000 0.443 78 A N 0.443 123.252 122.820 -0.018 0.000 1.884 78 A HA -0.360 3.959 4.320 -0.001 0.000 0.219 78 A C 2.379 180.008 177.584 0.076 0.000 1.197 78 A CA 2.278 54.321 52.037 0.011 0.000 0.637 78 A CB -1.363 17.618 19.000 -0.032 0.000 0.827 78 A HN 0.708 nan 8.150 nan 0.000 0.450 79 H N -0.696 118.341 119.070 -0.056 0.000 2.426 79 H HA -0.108 4.447 4.556 -0.001 0.000 0.298 79 H C 1.646 176.998 175.328 0.041 0.000 1.107 79 H CA 1.689 57.719 56.048 -0.030 0.000 1.298 79 H CB -0.270 29.450 29.762 -0.070 0.000 1.377 79 H HN 0.287 nan 8.280 nan 0.000 0.519 80 L N -0.089 121.120 121.223 -0.024 0.000 2.083 80 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 80 L C 2.383 179.357 176.870 0.174 0.000 1.083 80 L CA 1.248 56.076 54.840 -0.020 0.000 0.752 80 L CB -0.938 41.056 42.059 -0.109 0.000 0.899 80 L HN 0.317 nan 8.230 nan 0.000 0.433 81 I N 0.057 120.835 120.570 0.347 0.000 2.113 81 I HA -0.368 3.802 4.170 -0.001 0.000 0.242 81 I C 2.028 178.192 176.117 0.077 0.000 1.064 81 I CA 1.720 63.149 61.300 0.216 0.000 1.320 81 I CB -0.690 37.282 38.000 -0.048 0.000 1.028 81 I HN 0.327 nan 8.210 nan 0.000 0.406 82 D N 0.672 121.075 120.400 0.006 0.000 2.182 82 D HA -0.213 4.426 4.640 -0.001 0.000 0.201 82 D C 1.827 178.105 176.300 -0.036 0.000 0.986 82 D CA 1.245 55.235 54.000 -0.017 0.000 0.847 82 D CB -0.630 40.187 40.800 0.028 0.000 0.942 82 D HN 0.554 nan 8.370 nan 0.000 0.467 83 E N -0.010 120.140 120.200 -0.084 0.000 2.358 83 E HA -0.014 4.336 4.350 -0.001 0.000 0.195 83 E C 0.084 176.694 176.600 0.016 0.000 1.010 83 E CA 0.651 57.014 56.400 -0.060 0.000 0.856 83 E CB 0.113 29.744 29.700 -0.115 0.000 0.795 83 E HN 0.137 nan 8.360 nan 0.000 0.504 84 T N 3.236 117.844 114.554 0.089 0.000 3.155 84 T HA 0.259 4.609 4.350 -0.001 0.000 0.384 84 T C -2.533 172.265 174.700 0.163 0.000 1.351 84 T CA -1.519 60.667 62.100 0.143 0.000 1.198 84 T CB 1.273 70.294 68.868 0.256 0.000 1.106 84 T HN -0.067 nan 8.240 nan 0.000 0.564 85 P HA 0.317 nan 4.420 nan 0.000 0.272 85 P C -2.478 174.913 177.300 0.151 0.000 1.240 85 P CA -1.527 61.619 63.100 0.077 0.000 0.791 85 P CB -0.292 31.428 31.700 0.033 0.000 0.978 86 P HA 0.091 nan 4.420 nan 0.000 0.272 86 P C 0.366 177.704 177.300 0.063 0.000 1.230 86 P CA -0.207 62.976 63.100 0.137 0.000 0.788 86 P CB 0.300 32.054 31.700 0.091 0.000 0.949 95 N N 1.498 120.213 118.700 0.025 0.000 2.511 95 N HA 0.292 5.032 4.740 -0.001 0.000 0.249 95 N C 1.880 177.360 175.510 -0.050 0.000 0.971 95 N CA -0.409 52.648 53.050 0.011 0.000 0.938 95 N CB 1.476 40.019 38.487 0.093 0.000 1.131 95 N HN 0.473 nan 8.380 nan 0.000 0.505 96 L N 1.037 122.243 121.223 -0.027 0.000 2.256 96 L HA -0.287 4.053 4.340 -0.001 0.000 0.218 96 L C 1.793 178.619 176.870 -0.074 0.000 1.089 96 L CA 1.718 56.533 54.840 -0.041 0.000 0.777 96 L CB -0.587 41.459 42.059 -0.021 0.000 0.890 96 L HN 0.445 nan 8.230 nan 0.000 0.439 97 A N -1.696 121.074 122.820 -0.084 0.000 2.169 97 A HA -0.040 4.279 4.320 -0.001 0.000 0.210 97 A C 2.299 179.732 177.584 -0.251 0.000 1.168 97 A CA 0.562 52.539 52.037 -0.099 0.000 0.813 97 A CB -0.575 18.433 19.000 0.014 0.000 0.861 97 A HN 0.515 nan 8.150 nan 0.000 0.481 98 C N -0.299 118.696 119.300 -0.508 0.000 2.440 98 C HA -0.021 4.439 4.460 -0.001 0.000 0.278 98 C C 2.661 177.544 174.990 -0.177 0.000 1.295 98 C CA 1.385 59.895 59.018 -0.848 0.000 1.738 98 C CB -1.143 26.060 27.740 -0.895 0.000 1.987 98 C HN 0.648 nan 8.230 nan 0.000 0.492 99 R N 0.473 120.917 120.500 -0.094 0.000 2.096 99 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 99 R C 2.263 178.570 176.300 0.012 0.000 1.127 99 R CA 2.019 58.141 56.100 0.038 0.000 0.968 99 R CB -0.442 29.849 30.300 -0.015 0.000 0.861 99 R HN 0.792 nan 8.270 nan 0.000 0.440 100 E N -0.273 119.811 120.200 -0.192 0.000 2.033 100 E HA -0.277 4.072 4.350 -0.001 0.000 0.199 100 E C 1.650 178.243 176.600 -0.012 0.000 1.011 100 E CA 1.916 58.163 56.400 -0.256 0.000 0.815 100 E CB -0.529 29.058 29.700 -0.188 0.000 0.755 100 E HN 0.436 nan 8.360 nan 0.000 0.451 101 W N 0.866 122.073 121.300 -0.155 0.000 2.275 101 W HA -0.349 4.310 4.660 -0.001 0.000 0.321 101 W C 2.139 178.581 176.519 -0.129 0.000 1.269 101 W CA 2.897 60.153 57.345 -0.149 0.000 1.274 101 W CB -0.621 28.703 29.460 -0.225 0.000 1.141 101 W HN 0.356 nan 8.180 nan 0.000 0.493 102 H N -2.350 116.822 119.070 0.169 0.000 2.321 102 H HA -0.159 4.397 4.556 -0.001 0.000 0.300 102 H C 2.168 177.482 175.328 -0.023 0.000 1.087 102 H CA 2.356 58.423 56.048 0.032 0.000 1.319 102 H CB -1.041 28.819 29.762 0.162 0.000 1.379 102 H HN 0.347 nan 8.280 nan 0.000 0.501 103 H N 0.869 119.950 119.070 0.019 0.000 2.272 103 H HA -0.220 4.336 4.556 -0.001 0.000 0.289 103 H C 1.999 177.235 175.328 -0.153 0.000 1.100 103 H CA 1.701 57.712 56.048 -0.060 0.000 1.209 103 H CB -0.029 29.704 29.762 -0.048 0.000 1.348 103 H HN 0.387 nan 8.280 nan 0.000 0.481 104 K N 0.508 120.852 120.400 -0.093 0.000 2.057 104 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 104 K C 2.341 178.707 176.600 -0.390 0.000 1.050 104 K CA 0.611 56.750 56.287 -0.246 0.000 0.935 104 K CB -0.083 32.251 32.500 -0.278 0.000 0.715 104 K HN 0.172 nan 8.250 nan 0.000 0.439 105 L N 1.940 122.838 121.223 -0.542 0.000 2.079 105 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 105 L C 0.845 177.513 176.870 -0.337 0.000 1.081 105 L CA 2.077 56.579 54.840 -0.564 0.000 0.752 105 L CB -0.597 40.946 42.059 -0.860 0.000 0.896 105 L HN 0.170 nan 8.230 nan 0.000 0.433 106 D N -0.337 119.925 120.400 -0.230 0.000 2.317 106 D HA -0.104 4.536 4.640 -0.001 0.000 0.211 106 D C 2.074 178.258 176.300 -0.192 0.000 0.966 106 D CA 0.634 54.539 54.000 -0.158 0.000 0.876 106 D CB 0.284 41.025 40.800 -0.098 0.000 0.927 106 D HN 0.499 nan 8.370 nan 0.000 0.519 107 E N 0.015 120.071 120.200 -0.240 0.000 2.057 107 E HA 0.076 4.425 4.350 -0.001 0.000 0.190 107 E C 1.828 178.206 176.600 -0.370 0.000 0.969 107 E CA 0.320 56.570 56.400 -0.250 0.000 0.812 107 E CB 0.226 29.802 29.700 -0.206 0.000 0.777 107 E HN 0.005 nan 8.360 nan 0.000 0.455 108 R N 0.254 120.414 120.500 -0.567 0.000 2.275 108 R HA 0.017 4.356 4.340 -0.001 0.000 0.199 108 R C 2.034 177.598 176.300 -1.225 0.000 0.989 108 R CA 0.008 55.509 56.100 -0.999 0.000 1.016 108 R CB 0.159 29.644 30.300 -1.358 0.000 0.918 108 R HN 0.082 nan 8.270 nan 0.000 0.473 109 L N 0.919 121.744 121.223 -0.663 0.000 2.068 109 L HA 0.122 4.461 4.340 -0.001 0.000 0.204 109 L C -1.199 175.572 176.870 -0.165 0.000 1.076 109 L CA 1.496 56.162 54.840 -0.290 0.000 0.753 109 L CB -0.576 41.444 42.059 -0.065 0.000 0.910 109 L HN -0.063 nan 8.230 nan 0.000 0.439 110 P HA -0.219 nan 4.420 nan 0.000 0.216 110 P C 1.309 178.527 177.300 -0.136 0.000 1.150 110 P CA 1.303 64.337 63.100 -0.111 0.000 0.843 110 P CB 0.005 31.642 31.700 -0.105 0.000 0.787 111 Q N -0.771 118.892 119.800 -0.229 0.000 1.985 111 Q HA -0.213 4.126 4.340 -0.001 0.000 0.207 111 Q C 1.861 177.839 176.000 -0.038 0.000 0.996 111 Q CA 2.072 57.754 55.803 -0.202 0.000 0.851 111 Q CB -1.303 27.231 28.738 -0.340 0.000 0.921 111 Q HN 0.195 nan 8.270 nan 0.000 0.418 112 W N 0.347 121.606 121.300 -0.069 0.000 2.325 112 W HA -0.118 4.542 4.660 -0.001 0.000 0.299 112 W C 1.947 178.437 176.519 -0.048 0.000 1.215 112 W CA 0.812 58.126 57.345 -0.052 0.000 1.244 112 W CB -0.842 28.589 29.460 -0.048 0.000 1.140 112 W HN 0.267 nan 8.180 nan 0.000 0.523 113 L N 0.386 121.707 121.223 0.164 0.000 2.551 113 L HA -0.152 4.188 4.340 -0.001 0.000 0.228 113 L C 2.425 179.286 176.870 -0.015 0.000 1.153 113 L CA 0.429 55.310 54.840 0.068 0.000 0.851 113 L CB -0.602 41.488 42.059 0.051 0.000 0.959 113 L HN -0.073 nan 8.230 nan 0.000 0.451 114 Q N 0.729 120.470 119.800 -0.099 0.000 1.858 114 Q HA -0.163 4.176 4.340 -0.001 0.000 0.224 114 Q C 1.943 177.968 176.000 0.041 0.000 0.980 114 Q CA 1.491 57.117 55.803 -0.293 0.000 0.868 114 Q CB -0.640 27.893 28.738 -0.342 0.000 0.920 114 Q HN 0.498 nan 8.270 nan 0.000 0.427 115 E N 0.809 121.051 120.200 0.070 0.000 2.217 115 E HA -0.297 4.053 4.350 -0.001 0.000 0.219 115 E C 1.931 178.589 176.600 0.097 0.000 1.070 115 E CA 1.632 58.095 56.400 0.104 0.000 0.889 115 E CB -0.554 29.210 29.700 0.107 0.000 0.768 115 E HN 0.308 nan 8.360 nan 0.000 0.465 116 M N 0.563 120.211 119.600 0.080 0.000 2.213 116 M HA -0.083 4.396 4.480 -0.001 0.000 0.263 116 M C 0.322 176.641 176.300 0.031 0.000 1.062 116 M CA 1.160 56.487 55.300 0.045 0.000 1.105 116 M CB 0.138 32.757 32.600 0.032 0.000 1.385 116 M HN -0.016 nan 8.290 nan 0.000 0.417 117 L N 0.156 121.429 121.223 0.082 0.000 2.334 117 L HA 0.487 4.826 4.340 -0.001 0.000 0.273 117 L C -2.247 174.695 176.870 0.120 0.000 1.013 117 L CA -2.461 52.413 54.840 0.056 0.000 0.816 117 L CB 0.537 42.624 42.059 0.047 0.000 1.278 117 L HN -0.115 nan 8.230 nan 0.000 0.431 118 P HA -0.052 nan 4.420 nan 0.000 0.263 118 P C 0.734 177.932 177.300 -0.169 0.000 1.175 118 P CA 0.084 63.206 63.100 0.036 0.000 0.761 118 P CB 0.645 32.422 31.700 0.127 0.000 0.794 119 S N 2.194 117.724 115.700 -0.283 0.000 2.400 119 S HA -0.304 4.166 4.470 -0.001 0.000 0.234 119 S C 1.442 175.713 174.600 -0.548 0.000 1.049 119 S CA 1.843 59.650 58.200 -0.655 0.000 1.039 119 S CB -0.963 62.078 63.200 -0.265 0.000 0.856 119 S HN 0.436 nan 8.310 nan 0.000 0.465 120 E N 0.553 120.592 120.200 -0.269 0.000 2.160 120 E HA -0.069 4.281 4.350 -0.001 0.000 0.195 120 E C 1.592 178.020 176.600 -0.285 0.000 0.991 120 E CA 1.500 57.818 56.400 -0.137 0.000 0.810 120 E CB -0.473 29.194 29.700 -0.054 0.000 0.742 120 E HN 0.830 nan 8.360 nan 0.000 0.466 121 Y N -0.415 119.613 120.300 -0.452 0.000 2.561 121 Y HA -0.096 4.453 4.550 -0.001 0.000 0.291 121 Y C 1.640 177.403 175.900 -0.228 0.000 1.141 121 Y CA 0.449 58.147 58.100 -0.670 0.000 1.303 121 Y CB 0.075 38.186 38.460 -0.582 0.000 1.015 121 Y HN 0.162 nan 8.280 nan 0.000 0.547 122 H N 0.622 119.701 119.070 0.015 0.000 2.538 122 H HA -0.226 4.329 4.556 -0.001 0.000 0.295 122 H C 1.863 177.212 175.328 0.034 0.000 1.095 122 H CA 1.480 57.546 56.048 0.030 0.000 1.216 122 H CB -0.433 29.358 29.762 0.048 0.000 1.355 122 H HN 0.686 nan 8.280 nan 0.000 0.567 123 E N -0.038 120.269 120.200 0.178 0.000 2.371 123 E HA -0.033 4.316 4.350 -0.001 0.000 0.194 123 E C 1.847 178.419 176.600 -0.047 0.000 1.012 123 E CA 0.575 57.062 56.400 0.145 0.000 0.860 123 E CB -0.252 29.621 29.700 0.288 0.000 0.811 123 E HN 0.152 nan 8.360 nan 0.000 0.502 124 V N 1.121 120.894 119.914 -0.236 0.000 2.515 124 V HA -0.210 3.909 4.120 -0.001 0.000 0.250 124 V C 2.371 178.380 176.094 -0.142 0.000 1.058 124 V CA 1.129 63.072 62.300 -0.596 0.000 1.064 124 V CB 0.047 31.599 31.823 -0.452 0.000 0.675 124 V HN 0.230 nan 8.190 nan 0.000 0.461 125 V N 0.616 120.519 119.914 -0.019 0.000 2.250 125 V HA -0.243 3.877 4.120 -0.001 0.000 0.253 125 V C 0.124 176.274 176.094 0.094 0.000 1.065 125 V CA 2.910 65.237 62.300 0.045 0.000 1.039 125 V CB -1.878 29.952 31.823 0.012 0.000 0.647 125 V HN 0.531 nan 8.190 nan 0.000 0.446 126 P HA -0.121 nan 4.420 nan 0.000 0.222 126 P C 1.502 178.919 177.300 0.196 0.000 1.147 126 P CA 1.266 64.438 63.100 0.120 0.000 0.790 126 P CB 0.059 31.823 31.700 0.108 0.000 0.780 127 E N -0.569 119.789 120.200 0.264 0.000 2.016 127 E HA -0.084 4.266 4.350 -0.001 0.000 0.190 127 E C 2.008 178.915 176.600 0.512 0.000 0.985 127 E CA 0.630 57.303 56.400 0.455 0.000 0.802 127 E CB -0.722 29.383 29.700 0.675 0.000 0.762 127 E HN 0.136 nan 8.360 nan 0.000 0.448 128 L N 1.453 122.943 121.223 0.446 0.000 2.051 128 L HA -0.284 4.055 4.340 -0.001 0.000 0.214 128 L C 2.819 179.820 176.870 0.219 0.000 1.076 128 L CA 1.498 56.518 54.840 0.301 0.000 0.758 128 L CB -0.354 41.792 42.059 0.144 0.000 0.890 128 L HN 0.306 nan 8.230 nan 0.000 0.433 129 Q N -0.863 119.032 119.800 0.158 0.000 2.378 129 Q HA -0.239 4.101 4.340 -0.001 0.000 0.205 129 Q C 2.005 178.024 176.000 0.032 0.000 0.954 129 Q CA 1.025 56.883 55.803 0.093 0.000 0.901 129 Q CB -0.434 28.336 28.738 0.053 0.000 0.981 129 Q HN 0.583 nan 8.270 nan 0.000 0.483 130 Y N 1.010 121.299 120.300 -0.019 0.000 2.097 130 Y HA -0.301 4.248 4.550 -0.001 0.000 0.282 130 Y C 1.352 177.128 175.900 -0.206 0.000 1.152 130 Y CA 2.204 60.186 58.100 -0.197 0.000 1.136 130 Y CB -0.666 37.549 38.460 -0.407 0.000 0.975 130 Y HN 0.108 nan 8.280 nan 0.000 0.498 131 Y N -1.133 119.094 120.300 -0.121 0.000 2.243 131 Y HA -0.121 4.428 4.550 -0.001 0.000 0.293 131 Y C 2.300 178.115 175.900 -0.141 0.000 1.124 131 Y CA 1.015 59.001 58.100 -0.190 0.000 1.159 131 Y CB -0.622 37.850 38.460 0.021 0.000 1.008 131 Y HN 0.253 nan 8.280 nan 0.000 0.527 132 L N 0.128 121.429 121.223 0.131 0.000 2.046 132 L HA -0.012 4.328 4.340 -0.001 0.000 0.208 132 L C 2.194 179.210 176.870 0.243 0.000 1.077 132 L CA 2.185 57.138 54.840 0.188 0.000 0.747 132 L CB -1.077 41.111 42.059 0.214 0.000 0.896 132 L HN 0.142 nan 8.230 nan 0.000 0.432 133 G N -0.350 108.517 108.800 0.112 0.000 2.882 133 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.206 133 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.206 133 G C 0.864 175.808 174.900 0.073 0.000 1.155 133 G CA 0.682 45.853 45.100 0.119 0.000 0.800 133 G HN 0.649 nan 8.290 nan 0.000 0.524 134 N N -1.684 116.998 118.700 -0.031 0.000 2.116 134 N HA 0.018 4.757 4.740 -0.001 0.000 0.230 134 N C 1.173 176.770 175.510 0.145 0.000 1.326 134 N CA 0.164 53.225 53.050 0.017 0.000 0.867 134 N CB -0.275 38.030 38.487 -0.303 0.000 1.174 134 N HN -0.094 nan 8.380 nan 0.000 0.506 135 S N -0.113 115.612 115.700 0.041 0.000 2.528 135 S HA 0.053 4.523 4.470 -0.001 0.000 0.244 135 S C 0.176 174.600 174.600 -0.293 0.000 0.982 135 S CA 0.739 58.843 58.200 -0.159 0.000 0.953 135 S CB -0.504 62.467 63.200 -0.382 0.000 0.754 135 S HN 0.448 nan 8.310 nan 0.000 0.529 136 F N 0.531 120.680 119.950 0.332 0.000 2.706 136 F HA 0.440 4.967 4.527 -0.001 0.000 0.313 136 F C 1.224 177.091 175.800 0.112 0.000 1.096 136 F CA 0.145 58.268 58.000 0.206 0.000 1.219 136 F CB 0.530 39.638 39.000 0.181 0.000 1.051 136 F HN 0.190 nan 8.300 nan 0.000 0.568 137 G N 0.459 109.218 108.800 -0.068 0.000 2.617 137 G HA2 0.005 3.965 3.960 -0.001 0.000 0.686 137 G HA3 0.005 3.965 3.960 -0.001 0.000 0.686 137 G C -0.852 173.852 174.900 -0.327 0.000 1.214 137 G CA -0.830 43.794 45.100 -0.793 0.000 0.796 137 G HN 0.115 nan 8.290 nan 0.000 0.654 138 S N 0.107 115.634 115.700 -0.288 0.000 2.528 138 S HA 0.510 4.980 4.470 -0.001 0.000 0.277 138 S C 1.963 176.370 174.600 -0.321 0.000 1.297 138 S CA 0.953 59.034 58.200 -0.198 0.000 1.052 138 S CB 1.060 64.173 63.200 -0.144 0.000 0.917 138 S HN 2.240 nan 8.310 nan 0.000 0.492 139 S N 4.088 119.434 115.700 -0.590 0.000 2.435 139 S HA -0.260 4.210 4.470 -0.001 0.000 0.250 139 S C 2.055 176.518 174.600 -0.228 0.000 1.065 139 S CA 3.072 60.931 58.200 -0.568 0.000 1.243 139 S CB -1.629 61.336 63.200 -0.393 0.000 1.158 139 S HN 1.050 nan 8.310 nan 0.000 0.430 140 T N -1.285 113.174 114.554 -0.158 0.000 2.857 140 T HA 0.097 4.447 4.350 -0.001 0.000 0.266 140 T C 1.999 176.659 174.700 -0.068 0.000 1.048 140 T CA 1.108 63.159 62.100 -0.081 0.000 1.139 140 T CB -0.420 68.414 68.868 -0.056 0.000 0.874 140 T HN 0.472 nan 8.240 nan 0.000 0.455 141 R N 0.478 120.928 120.500 -0.084 0.000 2.310 141 R HA 0.377 4.717 4.340 -0.001 0.000 0.202 141 R C 0.428 176.707 176.300 -0.034 0.000 0.933 141 R CA -0.147 55.921 56.100 -0.052 0.000 1.054 141 R CB -0.597 29.665 30.300 -0.063 0.000 0.985 141 R HN 0.423 nan 8.270 nan 0.000 0.489 142 L N 2.552 123.746 121.223 -0.049 0.000 3.948 142 L HA -0.277 4.062 4.340 -0.001 0.000 0.453 142 L C -0.973 175.907 176.870 0.018 0.000 1.137 142 L CA 0.772 55.598 54.840 -0.023 0.000 0.881 142 L CB -1.716 40.336 42.059 -0.011 0.000 1.797 142 L HN 0.374 nan 8.230 nan 0.000 0.957 143 D N -1.378 119.033 120.400 0.018 0.000 2.342 143 D HA 0.520 5.160 4.640 -0.001 0.000 0.243 143 D C -0.630 175.727 176.300 0.095 0.000 1.019 143 D CA -0.591 53.457 54.000 0.080 0.000 0.864 143 D CB 1.360 42.207 40.800 0.078 0.000 1.315 143 D HN 0.111 nan 8.370 nan 0.000 0.468 144 Y N 0.124 120.447 120.300 0.038 0.000 2.462 144 Y HA 0.667 5.217 4.550 -0.001 0.000 0.346 144 Y C -0.212 175.844 175.900 0.260 0.000 0.976 144 Y CA -0.250 57.848 58.100 -0.003 0.000 1.044 144 Y CB 2.005 40.364 38.460 -0.167 0.000 1.230 144 Y HN 0.761 nan 8.280 nan 0.000 0.455 145 G N 0.896 109.445 108.800 -0.419 0.000 2.731 145 G HA2 0.273 4.233 3.960 -0.001 0.000 0.309 145 G HA3 0.273 4.233 3.960 -0.001 0.000 0.309 145 G C 0.005 174.668 174.900 -0.395 0.000 1.273 145 G CA -0.180 44.744 45.100 -0.294 0.000 0.798 145 G HN 0.730 nan 8.290 nan 0.000 0.509 146 T N -2.320 112.150 114.554 -0.140 0.000 2.985 146 T HA 0.133 4.483 4.350 -0.001 0.000 0.266 146 T C 2.373 177.048 174.700 -0.041 0.000 1.076 146 T CA 1.858 63.954 62.100 -0.007 0.000 1.135 146 T CB -0.238 68.702 68.868 0.120 0.000 0.890 146 T HN 1.006 nan 8.240 nan 0.000 0.480 147 G N 1.147 109.852 108.800 -0.159 0.000 2.450 147 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.220 147 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.220 147 G C 1.534 176.295 174.900 -0.232 0.000 1.130 147 G CA 0.762 45.738 45.100 -0.207 0.000 0.760 147 G HN 0.629 nan 8.290 nan 0.000 0.557 148 H N -0.082 118.930 119.070 -0.097 0.000 2.428 148 H HA 0.010 4.565 4.556 -0.001 0.000 0.296 148 H C 2.275 177.667 175.328 0.107 0.000 1.062 148 H CA 1.245 57.270 56.048 -0.039 0.000 1.350 148 H CB -0.038 29.650 29.762 -0.122 0.000 1.403 148 H HN 0.536 nan 8.280 nan 0.000 0.533 149 E N 1.037 121.378 120.200 0.234 0.000 2.150 149 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 149 E C 2.138 178.923 176.600 0.309 0.000 0.985 149 E CA 0.338 56.998 56.400 0.434 0.000 0.814 149 E CB 0.087 30.126 29.700 0.564 0.000 0.752 149 E HN 0.177 nan 8.360 nan 0.000 0.466 150 L N 0.480 121.845 121.223 0.237 0.000 2.044 150 L HA -0.080 4.259 4.340 -0.001 0.000 0.205 150 L C 2.365 179.344 176.870 0.181 0.000 1.075 150 L CA 1.979 56.946 54.840 0.211 0.000 0.747 150 L CB -0.963 41.176 42.059 0.134 0.000 0.903 150 L HN 0.014 nan 8.230 nan 0.000 0.435 151 S N -1.172 114.653 115.700 0.208 0.000 2.387 151 S HA -0.252 4.218 4.470 -0.001 0.000 0.230 151 S C 1.929 176.581 174.600 0.088 0.000 1.035 151 S CA 1.603 59.927 58.200 0.208 0.000 1.014 151 S CB -0.661 62.633 63.200 0.156 0.000 0.836 151 S HN 0.556 nan 8.310 nan 0.000 0.466 152 F N 2.130 121.973 119.950 -0.178 0.000 2.031 152 F HA -0.073 4.454 4.527 -0.001 0.000 0.295 152 F C 2.323 177.933 175.800 -0.317 0.000 1.133 152 F CA 2.212 59.938 58.000 -0.456 0.000 1.188 152 F CB -1.069 37.273 39.000 -1.097 0.000 0.974 152 F HN 0.291 nan 8.300 nan 0.000 0.473 153 M N 0.512 119.982 119.600 -0.217 0.000 2.089 153 M HA -0.232 4.248 4.480 -0.001 0.000 0.257 153 M C 2.213 178.445 176.300 -0.113 0.000 1.071 153 M CA 2.549 57.791 55.300 -0.095 0.000 1.096 153 M CB -0.633 32.108 32.600 0.235 0.000 1.330 153 M HN 0.211 nan 8.290 nan 0.000 0.403 154 A N 0.168 122.924 122.820 -0.108 0.000 1.884 154 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 154 A C 2.162 179.620 177.584 -0.211 0.000 1.197 154 A CA 2.832 54.722 52.037 -0.244 0.000 0.637 154 A CB -1.671 17.104 19.000 -0.376 0.000 0.827 154 A HN 0.689 nan 8.150 nan 0.000 0.450 155 T N -0.518 113.891 114.554 -0.242 0.000 2.665 155 T HA -0.196 4.154 4.350 -0.001 0.000 0.268 155 T C 1.938 176.445 174.700 -0.322 0.000 1.035 155 T CA 2.054 64.005 62.100 -0.248 0.000 1.151 155 T CB -0.936 67.780 68.868 -0.253 0.000 0.862 155 T HN 0.692 nan 8.240 nan 0.000 0.438 156 V N 1.482 121.121 119.914 -0.459 0.000 2.427 156 V HA -0.011 4.109 4.120 -0.001 0.000 0.248 156 V C 2.545 178.643 176.094 0.005 0.000 1.051 156 V CA 1.875 64.008 62.300 -0.279 0.000 1.048 156 V CB -1.176 30.330 31.823 -0.529 0.000 0.666 156 V HN 0.478 nan 8.190 nan 0.000 0.456 157 A N 0.026 122.857 122.820 0.020 0.000 2.015 157 A HA 0.142 4.462 4.320 -0.001 0.000 0.219 157 A C 2.455 179.891 177.584 -0.247 0.000 1.163 157 A CA 1.938 53.901 52.037 -0.123 0.000 0.646 157 A CB -0.926 17.838 19.000 -0.393 0.000 0.806 157 A HN 0.997 nan 8.150 nan 0.000 0.448 158 A N 0.197 122.844 122.820 -0.288 0.000 1.835 158 A HA -0.092 4.228 4.320 -0.001 0.000 0.215 158 A C 2.116 179.393 177.584 -0.511 0.000 1.199 158 A CA 1.524 53.105 52.037 -0.760 0.000 0.615 158 A CB -0.806 17.510 19.000 -1.139 0.000 0.838 158 A HN 0.453 nan 8.150 nan 0.000 0.444 159 L N -0.459 120.527 121.223 -0.395 0.000 2.081 159 L HA -0.248 4.092 4.340 -0.001 0.000 0.212 159 L C 2.474 179.101 176.870 -0.405 0.000 1.080 159 L CA 1.694 56.269 54.840 -0.441 0.000 0.754 159 L CB -0.614 41.130 42.059 -0.526 0.000 0.893 159 L HN 0.476 nan 8.230 nan 0.000 0.433 160 D N 0.381 120.713 120.400 -0.114 0.000 2.092 160 D HA -0.216 4.424 4.640 -0.001 0.000 0.193 160 D C 2.195 178.567 176.300 0.120 0.000 0.994 160 D CA 1.426 55.519 54.000 0.154 0.000 0.828 160 D CB -0.047 41.066 40.800 0.521 0.000 0.963 160 D HN 0.258 nan 8.370 nan 0.000 0.450 161 M N -0.070 119.601 119.600 0.118 0.000 2.706 161 M HA -0.111 4.368 4.480 -0.001 0.000 0.253 161 M C 1.204 177.596 176.300 0.154 0.000 1.063 161 M CA 0.575 55.975 55.300 0.167 0.000 1.067 161 M CB 0.004 32.711 32.600 0.178 0.000 1.423 161 M HN 0.029 nan 8.290 nan 0.000 0.530 162 L N -0.674 120.567 121.223 0.030 0.000 2.818 162 L HA 0.312 4.652 4.340 -0.001 0.000 0.243 162 L C 1.266 178.107 176.870 -0.048 0.000 1.185 162 L CA -0.273 54.562 54.840 -0.008 0.000 0.988 162 L CB -0.302 41.592 42.059 -0.276 0.000 1.292 162 L HN 0.495 nan 8.230 nan 0.000 0.519 163 G N 0.497 109.289 108.800 -0.013 0.000 2.233 163 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.270 163 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.270 163 G C 0.909 175.733 174.900 -0.127 0.000 1.011 163 G CA 0.337 45.426 45.100 -0.019 0.000 0.762 163 G HN 0.207 nan 8.290 nan 0.000 0.511 164 M N -0.916 118.483 119.600 -0.335 0.000 2.630 164 M HA 0.263 4.743 4.480 -0.001 0.000 0.254 164 M C 0.830 176.876 176.300 -0.424 0.000 1.092 164 M CA 0.402 55.410 55.300 -0.487 0.000 1.087 164 M CB -0.677 31.454 32.600 -0.781 0.000 1.453 164 M HN 0.402 nan 8.290 nan 0.000 0.509 165 F N 1.526 121.465 119.950 -0.018 0.000 2.523 165 F HA 0.319 4.846 4.527 -0.001 0.000 0.322 165 F C -1.934 173.871 175.800 0.009 0.000 1.361 165 F CA -2.071 55.931 58.000 0.004 0.000 1.151 165 F CB 0.500 39.510 39.000 0.016 0.000 1.391 165 F HN -0.047 nan 8.300 nan 0.000 0.566 166 P HA 0.023 nan 4.420 nan 0.000 0.275 166 P C -0.198 177.070 177.300 -0.053 0.000 1.228 166 P CA 0.142 63.200 63.100 -0.070 0.000 0.786 166 P CB 0.375 31.988 31.700 -0.146 0.000 0.927 167 H N 0.556 119.704 119.070 0.130 0.000 2.262 167 H HA -0.201 4.355 4.556 -0.001 0.000 0.319 167 H C 0.433 175.827 175.328 0.110 0.000 0.947 167 H CA 0.332 56.448 56.048 0.113 0.000 1.060 167 H CB -1.792 28.022 29.762 0.088 0.000 1.605 167 H HN 0.537 nan 8.280 nan 0.000 0.346 168 M N 0.982 120.694 119.600 0.185 0.000 2.185 168 M HA 0.331 4.810 4.480 -0.001 0.000 0.357 168 M C 0.257 176.629 176.300 0.121 0.000 1.260 168 M CA -0.282 55.090 55.300 0.120 0.000 1.124 168 M CB 1.198 33.825 32.600 0.045 0.000 1.600 168 M HN 0.323 nan 8.290 nan 0.000 0.467 169 R N 2.881 123.438 120.500 0.095 0.000 2.553 169 R HA 0.577 4.917 4.340 -0.001 0.000 0.263 169 R C 1.033 177.383 176.300 0.083 0.000 1.066 169 R CA -0.516 55.651 56.100 0.113 0.000 1.135 169 R CB 0.041 30.404 30.300 0.105 0.000 1.148 169 R HN 0.937 nan 8.270 nan 0.000 0.558 170 G N 0.368 109.234 108.800 0.110 0.000 2.418 170 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 170 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 170 G C 1.478 176.433 174.900 0.092 0.000 1.158 170 G CA 0.795 45.942 45.100 0.079 0.000 0.771 170 G HN 0.692 nan 8.290 nan 0.000 0.545 171 A N 1.537 124.400 122.820 0.072 0.000 1.915 171 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 171 A C 2.058 179.705 177.584 0.105 0.000 1.198 171 A CA 2.394 54.474 52.037 0.071 0.000 0.647 171 A CB -0.607 18.411 19.000 0.031 0.000 0.825 171 A HN 0.350 nan 8.150 nan 0.000 0.456 172 D N -0.541 119.884 120.400 0.043 0.000 2.178 172 D HA -0.104 4.536 4.640 -0.001 0.000 0.202 172 D C 2.103 178.367 176.300 -0.061 0.000 0.974 172 D CA 1.634 55.615 54.000 -0.032 0.000 0.841 172 D CB -0.560 40.172 40.800 -0.113 0.000 0.953 172 D HN 0.544 nan 8.370 nan 0.000 0.478 173 V N -0.829 119.083 119.914 -0.003 0.000 2.667 173 V HA -0.096 4.023 4.120 -0.001 0.000 0.252 173 V C 2.003 178.269 176.094 0.286 0.000 1.065 173 V CA 0.943 63.281 62.300 0.064 0.000 1.083 173 V CB -0.806 31.058 31.823 0.069 0.000 0.692 173 V HN 0.076 nan 8.190 nan 0.000 0.468 174 F N 0.244 120.272 119.950 0.129 0.000 2.335 174 F HA 0.136 4.662 4.527 -0.001 0.000 0.296 174 F C 1.873 177.813 175.800 0.234 0.000 1.091 174 F CA 1.416 59.548 58.000 0.220 0.000 1.399 174 F CB 0.028 39.023 39.000 -0.008 0.000 1.067 174 F HN 0.217 nan 8.300 nan 0.000 0.520 175 L N 0.536 121.942 121.223 0.304 0.000 2.127 175 L HA -0.171 4.168 4.340 -0.001 0.000 0.211 175 L C 1.860 178.761 176.870 0.051 0.000 1.089 175 L CA 1.671 56.609 54.840 0.164 0.000 0.757 175 L CB -0.727 41.410 42.059 0.130 0.000 0.899 175 L HN 0.291 nan 8.230 nan 0.000 0.434 176 L N -2.588 118.659 121.223 0.041 0.000 2.056 176 L HA -0.109 4.230 4.340 -0.001 0.000 0.202 176 L C 2.361 179.227 176.870 -0.007 0.000 1.086 176 L CA 1.046 55.869 54.840 -0.028 0.000 0.758 176 L CB -0.544 41.405 42.059 -0.185 0.000 0.912 176 L HN 0.118 nan 8.230 nan 0.000 0.446 177 F N 0.754 120.694 119.950 -0.018 0.000 2.154 177 F HA -0.305 4.221 4.527 -0.001 0.000 0.301 177 F C 2.396 178.043 175.800 -0.256 0.000 1.087 177 F CA 1.877 59.765 58.000 -0.186 0.000 1.274 177 F CB -0.462 38.387 39.000 -0.252 0.000 1.009 177 F HN 0.241 nan 8.300 nan 0.000 0.485 178 N N 0.704 119.472 118.700 0.114 0.000 2.061 178 N HA -0.271 4.469 4.740 -0.001 0.000 0.193 178 N C 1.785 177.280 175.510 -0.026 0.000 1.030 178 N CA 1.801 54.874 53.050 0.038 0.000 0.856 178 N CB -0.246 38.040 38.487 -0.335 0.000 1.023 178 N HN 0.222 nan 8.380 nan 0.000 0.424 179 K N -1.120 119.251 120.400 -0.047 0.000 2.097 179 K HA -0.205 4.115 4.320 -0.001 0.000 0.206 179 K C 2.162 178.684 176.600 -0.129 0.000 1.049 179 K CA 1.189 57.439 56.287 -0.062 0.000 0.933 179 K CB -0.471 32.012 32.500 -0.028 0.000 0.717 179 K HN 0.377 nan 8.250 nan 0.000 0.442 180 Y N 0.128 120.206 120.300 -0.370 0.000 2.200 180 Y HA -0.184 4.365 4.550 -0.001 0.000 0.290 180 Y C 1.377 176.969 175.900 -0.512 0.000 1.137 180 Y CA 1.506 59.241 58.100 -0.609 0.000 1.163 180 Y CB -0.395 37.291 38.460 -1.291 0.000 0.988 180 Y HN 0.121 nan 8.280 nan 0.000 0.518 181 Y N 0.484 120.499 120.300 -0.475 0.000 2.133 181 Y HA -0.250 4.299 4.550 -0.001 0.000 0.287 181 Y C 2.675 178.271 175.900 -0.507 0.000 1.134 181 Y CA 1.758 59.486 58.100 -0.621 0.000 1.133 181 Y CB -0.878 37.245 38.460 -0.562 0.000 0.987 181 Y HN 0.079 nan 8.280 nan 0.000 0.502 182 T N 0.510 114.956 114.554 -0.181 0.000 2.680 182 T HA -0.297 4.052 4.350 -0.001 0.000 0.268 182 T C 1.757 176.314 174.700 -0.238 0.000 1.033 182 T CA 1.997 63.988 62.100 -0.182 0.000 1.152 182 T CB -0.793 68.009 68.868 -0.110 0.000 0.859 182 T HN 0.300 nan 8.240 nan 0.000 0.452 183 I N 0.015 120.423 120.570 -0.269 0.000 2.286 183 I HA -0.138 4.032 4.170 -0.001 0.000 0.248 183 I C 2.665 178.568 176.117 -0.356 0.000 1.115 183 I CA 1.028 62.167 61.300 -0.268 0.000 1.392 183 I CB -0.329 37.553 38.000 -0.196 0.000 1.065 183 I HN 0.176 nan 8.210 nan 0.000 0.418 184 M N 0.243 119.549 119.600 -0.489 0.000 2.123 184 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 184 M C 2.450 178.477 176.300 -0.454 0.000 1.069 184 M CA 1.549 56.523 55.300 -0.544 0.000 1.133 184 M CB -1.165 31.038 32.600 -0.662 0.000 1.356 184 M HN 0.271 nan 8.290 nan 0.000 0.415 185 R N 0.166 120.394 120.500 -0.453 0.000 2.133 185 R HA -0.193 4.146 4.340 -0.001 0.000 0.247 185 R C 2.129 178.253 176.300 -0.294 0.000 1.151 185 R CA 1.854 57.647 56.100 -0.511 0.000 0.971 185 R CB -0.410 29.502 30.300 -0.646 0.000 0.866 185 R HN 0.286 nan 8.270 nan 0.000 0.447 186 R N 0.443 120.770 120.500 -0.289 0.000 2.062 186 R HA 0.011 4.351 4.340 -0.001 0.000 0.231 186 R C 2.537 178.629 176.300 -0.348 0.000 1.136 186 R CA 1.761 57.698 56.100 -0.271 0.000 0.948 186 R CB -0.351 29.793 30.300 -0.260 0.000 0.845 186 R HN 0.243 nan 8.270 nan 0.000 0.430 187 L N 0.517 121.498 121.223 -0.404 0.000 1.990 187 L HA -0.256 4.083 4.340 -0.001 0.000 0.213 187 L C 2.399 179.075 176.870 -0.323 0.000 1.072 187 L CA 1.469 56.043 54.840 -0.444 0.000 0.755 187 L CB -0.560 41.237 42.059 -0.436 0.000 0.889 187 L HN 0.234 nan 8.230 nan 0.000 0.432 188 I N -0.204 120.188 120.570 -0.297 0.000 2.091 188 I HA -0.374 3.795 4.170 -0.001 0.000 0.239 188 I C 2.475 178.540 176.117 -0.086 0.000 1.061 188 I CA 1.655 62.842 61.300 -0.189 0.000 1.317 188 I CB -0.399 37.460 38.000 -0.235 0.000 1.031 188 I HN 0.235 nan 8.210 nan 0.000 0.401 189 L N -0.025 121.156 121.223 -0.071 0.000 2.141 189 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 189 L C 2.565 179.346 176.870 -0.148 0.000 1.094 189 L CA 1.666 56.474 54.840 -0.053 0.000 0.763 189 L CB -1.107 40.943 42.059 -0.015 0.000 0.908 189 L HN 0.392 nan 8.230 nan 0.000 0.437 190 T N -2.241 112.127 114.554 -0.309 0.000 2.942 190 T HA -0.111 4.238 4.350 -0.001 0.000 0.265 190 T C 1.587 176.001 174.700 -0.476 0.000 1.062 190 T CA 0.998 62.817 62.100 -0.467 0.000 1.139 190 T CB -0.208 68.243 68.868 -0.695 0.000 0.883 190 T HN 0.324 nan 8.240 nan 0.000 0.468 191 Y N 1.228 121.450 120.300 -0.128 0.000 2.503 191 Y HA 0.173 4.723 4.550 -0.001 0.000 0.277 191 Y C 0.790 176.657 175.900 -0.055 0.000 1.102 191 Y CA -0.313 57.726 58.100 -0.103 0.000 1.261 191 Y CB 0.335 38.709 38.460 -0.142 0.000 1.096 191 Y HN 0.019 nan 8.280 nan 0.000 0.546 192 T N 1.897 116.491 114.554 0.068 0.000 3.875 192 T HA -0.149 4.201 4.350 -0.001 0.000 0.381 192 T C -0.591 174.161 174.700 0.087 0.000 0.760 192 T CA -0.067 62.071 62.100 0.063 0.000 2.040 192 T CB -1.926 66.976 68.868 0.056 0.000 1.778 192 T HN 0.127 nan 8.240 nan 0.000 0.822 193 L N 1.429 122.705 121.223 0.088 0.000 2.331 193 L HA 0.419 4.759 4.340 -0.001 0.000 0.278 193 L C 1.176 178.154 176.870 0.180 0.000 1.106 193 L CA -0.474 54.430 54.840 0.107 0.000 0.824 193 L CB 0.674 42.774 42.059 0.068 0.000 1.142 193 L HN 0.374 nan 8.230 nan 0.000 0.443 194 E N 3.733 124.022 120.200 0.148 0.000 2.369 194 E HA 0.221 4.570 4.350 -0.001 0.000 0.255 194 E C -2.311 174.405 176.600 0.193 0.000 1.172 194 E CA -1.726 54.751 56.400 0.129 0.000 0.932 194 E CB 0.240 29.979 29.700 0.065 0.000 1.040 194 E HN 0.355 nan 8.360 nan 0.000 0.454 195 P HA 0.054 nan 4.420 nan 0.000 0.271 195 P C -1.465 175.845 177.300 0.016 0.000 1.220 195 P CA 0.112 63.156 63.100 -0.093 0.000 0.768 195 P CB 0.754 32.316 31.700 -0.231 0.000 0.848 196 A N 3.505 126.361 122.820 0.060 0.000 2.253 196 A HA 0.572 4.891 4.320 -0.001 0.000 0.316 196 A C 1.050 178.635 177.584 0.002 0.000 1.327 196 A CA 0.055 52.125 52.037 0.055 0.000 0.917 196 A CB -0.780 18.309 19.000 0.147 0.000 1.162 196 A HN 0.787 nan 8.150 nan 0.000 0.535 197 G N 2.259 111.051 108.800 -0.013 0.000 2.256 197 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.272 197 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.272 197 G C 0.379 175.255 174.900 -0.040 0.000 1.076 197 G CA 0.575 45.649 45.100 -0.045 0.000 0.882 197 G HN 2.021 nan 8.290 nan 0.000 0.497 198 S N -1.786 113.900 115.700 -0.023 0.000 2.669 198 S HA 0.564 5.034 4.470 -0.001 0.000 0.270 198 S C 0.745 175.371 174.600 0.044 0.000 1.225 198 S CA 0.188 58.393 58.200 0.009 0.000 0.991 198 S CB 1.591 64.783 63.200 -0.013 0.000 0.987 198 S HN 0.517 nan 8.310 nan 0.000 0.552 199 H N 0.104 119.207 119.070 0.054 0.000 2.551 199 H HA 0.367 4.922 4.556 -0.001 0.000 0.271 199 H C 1.429 176.856 175.328 0.166 0.000 0.984 199 H CA 0.384 56.496 56.048 0.107 0.000 1.164 199 H CB -0.353 29.493 29.762 0.139 0.000 1.437 199 H HN 1.120 nan 8.280 nan 0.000 0.550 200 G N 0.084 109.022 108.800 0.231 0.000 2.539 200 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.256 200 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.256 200 G C 0.686 175.667 174.900 0.135 0.000 1.233 200 G CA -0.007 45.204 45.100 0.184 0.000 0.936 200 G HN 0.234 nan 8.290 nan 0.000 0.571 201 V N 0.200 120.162 119.914 0.082 0.000 3.488 201 V HA 0.136 4.255 4.120 -0.001 0.000 0.273 201 V C 1.599 177.529 176.094 -0.273 0.000 1.209 201 V CA 2.428 64.654 62.300 -0.124 0.000 1.179 201 V CB -0.700 31.003 31.823 -0.200 0.000 0.842 201 V HN 0.500 nan 8.190 nan 0.000 0.515 202 W N -0.985 120.287 121.300 -0.046 0.000 2.871 202 W HA 0.474 5.133 4.660 -0.001 0.000 0.340 202 W C 1.130 177.513 176.519 -0.227 0.000 1.058 202 W CA 0.215 57.458 57.345 -0.170 0.000 1.633 202 W CB 0.386 29.674 29.460 -0.286 0.000 1.067 202 W HN 0.248 nan 8.180 nan 0.000 0.554 203 G N -0.076 108.801 108.800 0.128 0.000 2.597 203 G HA2 0.377 4.337 3.960 -0.001 0.000 0.317 203 G HA3 0.377 4.337 3.960 -0.001 0.000 0.317 203 G C -0.035 174.884 174.900 0.032 0.000 1.230 203 G CA -0.577 44.596 45.100 0.121 0.000 0.996 203 G HN -0.000 nan 8.290 nan 0.000 0.490 204 L N -0.779 120.441 121.223 -0.005 0.000 1.994 204 L HA 0.167 4.506 4.340 -0.001 0.000 0.208 204 L C 0.594 177.429 176.870 -0.058 0.000 1.071 204 L CA 1.994 56.781 54.840 -0.088 0.000 0.745 204 L CB 0.035 41.952 42.059 -0.237 0.000 0.892 204 L HN 0.578 nan 8.230 nan 0.000 0.431 205 D N -2.715 117.706 120.400 0.034 0.000 2.596 205 D HA 0.071 4.710 4.640 -0.001 0.000 0.234 205 D C -0.072 176.291 176.300 0.106 0.000 1.181 205 D CA -0.366 53.712 54.000 0.130 0.000 0.856 205 D CB 1.743 42.776 40.800 0.388 0.000 1.498 205 D HN -0.067 nan 8.370 nan 0.000 0.446 206 D N 0.177 120.612 120.400 0.057 0.000 2.158 206 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 206 D C 0.922 177.110 176.300 -0.187 0.000 0.995 206 D CA 1.682 55.607 54.000 -0.124 0.000 0.846 206 D CB 0.139 40.770 40.800 -0.281 0.000 0.941 206 D HN 0.500 nan 8.370 nan 0.000 0.456 207 H N -3.777 115.289 119.070 -0.007 0.000 3.436 207 H HA 0.286 4.841 4.556 -0.001 0.000 0.244 207 H C -0.370 174.767 175.328 -0.319 0.000 1.009 207 H CA -0.258 55.625 56.048 -0.275 0.000 1.129 207 H CB 1.154 30.551 29.762 -0.607 0.000 1.473 207 H HN -0.088 nan 8.280 nan 0.000 0.510 208 F N -1.093 119.084 119.950 0.379 0.000 2.588 208 F HA 0.288 4.814 4.527 -0.001 0.000 0.310 208 F C 0.452 176.468 175.800 0.360 0.000 1.082 208 F CA -0.662 57.539 58.000 0.335 0.000 0.929 208 F CB 2.300 41.400 39.000 0.166 0.000 1.254 208 F HN 0.042 nan 8.300 nan 0.000 0.455 209 H N 1.071 120.439 119.070 0.498 0.000 2.089 209 H HA 0.297 4.853 4.556 -0.001 0.000 0.206 209 H C 1.760 177.277 175.328 0.315 0.000 0.872 209 H CA 0.264 56.595 56.048 0.472 0.000 0.979 209 H CB 0.427 30.505 29.762 0.527 0.000 1.266 209 H HN 0.612 nan 8.280 nan 0.000 0.389 210 L N 1.653 123.129 121.223 0.421 0.000 2.089 210 L HA -0.228 4.111 4.340 -0.001 0.000 0.213 210 L C 2.421 179.259 176.870 -0.054 0.000 1.079 210 L CA 1.752 56.631 54.840 0.065 0.000 0.758 210 L CB -0.375 41.700 42.059 0.026 0.000 0.891 210 L HN 0.342 nan 8.230 nan 0.000 0.433 211 V N -2.550 117.263 119.914 -0.168 0.000 2.231 211 V HA -0.377 3.743 4.120 -0.001 0.000 0.248 211 V C 2.111 177.991 176.094 -0.356 0.000 1.054 211 V CA 2.050 63.995 62.300 -0.592 0.000 1.015 211 V CB -1.583 29.525 31.823 -1.191 0.000 0.638 211 V HN 0.325 nan 8.190 nan 0.000 0.444 212 Y N 0.424 120.700 120.300 -0.040 0.000 2.333 212 Y HA -0.020 4.529 4.550 -0.001 0.000 0.290 212 Y C 2.370 178.408 175.900 0.229 0.000 1.144 212 Y CA 1.448 59.559 58.100 0.019 0.000 1.228 212 Y CB -0.692 37.721 38.460 -0.078 0.000 0.985 212 Y HN 0.210 nan 8.280 nan 0.000 0.542 213 I N -0.958 119.791 120.570 0.298 0.000 2.090 213 I HA -0.304 3.866 4.170 -0.001 0.000 0.236 213 I C 2.002 178.192 176.117 0.121 0.000 1.064 213 I CA 0.896 62.313 61.300 0.196 0.000 1.324 213 I CB -0.566 37.461 38.000 0.045 0.000 1.044 213 I HN 0.129 nan 8.210 nan 0.000 0.399 214 L N 1.169 122.405 121.223 0.021 0.000 2.021 214 L HA -0.220 4.120 4.340 -0.001 0.000 0.215 214 L C 2.558 179.508 176.870 0.133 0.000 1.074 214 L CA 2.324 57.200 54.840 0.060 0.000 0.760 214 L CB -1.917 40.139 42.059 -0.005 0.000 0.889 214 L HN 0.335 nan 8.230 nan 0.000 0.433 215 G N -1.217 107.684 108.800 0.167 0.000 2.480 215 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.216 215 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.216 215 G C 1.695 176.538 174.900 -0.094 0.000 1.200 215 G CA 1.480 46.630 45.100 0.085 0.000 0.782 215 G HN 0.540 nan 8.290 nan 0.000 0.554 216 S N 0.250 116.059 115.700 0.181 0.000 2.382 216 S HA -0.127 4.342 4.470 -0.001 0.000 0.228 216 S C 2.407 177.050 174.600 0.071 0.000 1.027 216 S CA 1.749 60.024 58.200 0.126 0.000 0.991 216 S CB -0.575 62.895 63.200 0.449 0.000 0.823 216 S HN 0.348 nan 8.310 nan 0.000 0.469 217 S N 1.590 117.335 115.700 0.076 0.000 2.353 217 S HA -0.229 4.241 4.470 -0.001 0.000 0.222 217 S C 2.154 176.756 174.600 0.002 0.000 1.035 217 S CA 1.567 59.801 58.200 0.058 0.000 1.025 217 S CB -0.766 62.460 63.200 0.044 0.000 0.902 217 S HN 0.652 nan 8.310 nan 0.000 0.440 218 Q N -1.485 118.256 119.800 -0.099 0.000 2.290 218 Q HA -0.178 4.162 4.340 -0.001 0.000 0.211 218 Q C 0.807 176.736 176.000 -0.118 0.000 0.991 218 Q CA 1.633 57.319 55.803 -0.196 0.000 0.893 218 Q CB -0.112 28.369 28.738 -0.428 0.000 0.913 218 Q HN 0.705 nan 8.270 nan 0.000 0.428 219 W N -0.457 120.716 121.300 -0.212 0.000 2.870 219 W HA 0.121 4.780 4.660 -0.001 0.000 0.358 219 W C 1.763 178.254 176.519 -0.046 0.000 1.043 219 W CA -0.077 57.115 57.345 -0.255 0.000 1.692 219 W CB -0.235 28.816 29.460 -0.682 0.000 1.100 219 W HN 0.311 nan 8.180 nan 0.000 0.557 220 Q N 0.660 120.592 119.800 0.219 0.000 2.061 220 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 220 Q C 1.621 177.723 176.000 0.170 0.000 0.984 220 Q CA 1.982 57.919 55.803 0.223 0.000 0.846 220 Q CB -0.862 27.978 28.738 0.170 0.000 0.902 220 Q HN 0.238 nan 8.270 nan 0.000 0.421 221 L N 0.842 122.147 121.223 0.136 0.000 2.017 221 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 221 L C 2.604 179.527 176.870 0.088 0.000 1.073 221 L CA 1.330 56.234 54.840 0.106 0.000 0.745 221 L CB -0.637 41.483 42.059 0.103 0.000 0.894 221 L HN 0.399 nan 8.230 nan 0.000 0.432 222 L N -2.312 118.965 121.223 0.089 0.000 2.552 222 L HA -0.000 4.339 4.340 -0.001 0.000 0.227 222 L C 1.708 178.603 176.870 0.041 0.000 1.146 222 L CA 0.279 55.144 54.840 0.041 0.000 0.858 222 L CB -1.121 40.934 42.059 -0.006 0.000 0.969 222 L HN 0.201 nan 8.230 nan 0.000 0.451 223 D N 2.708 123.179 120.400 0.119 0.000 2.893 223 D HA -0.470 4.169 4.640 -0.001 0.000 0.426 223 D C 2.014 178.345 176.300 0.052 0.000 1.026 223 D CA 2.256 56.358 54.000 0.171 0.000 1.274 223 D CB -0.990 39.926 40.800 0.193 0.000 1.089 223 D HN 0.311 nan 8.370 nan 0.000 0.470 224 A N -0.033 122.792 122.820 0.008 0.000 1.942 224 A HA -0.411 3.908 4.320 -0.001 0.000 0.227 224 A C 2.196 179.748 177.584 -0.054 0.000 1.445 224 A CA 3.610 55.629 52.037 -0.029 0.000 0.704 224 A CB -1.155 17.831 19.000 -0.023 0.000 0.841 224 A HN 0.721 nan 8.150 nan 0.000 0.495 225 Q N -1.119 118.647 119.800 -0.057 0.000 2.172 225 Q HA 0.538 4.877 4.340 -0.001 0.000 0.217 225 Q C 0.226 176.129 176.000 -0.161 0.000 0.832 225 Q CA 0.305 56.054 55.803 -0.090 0.000 1.010 225 Q CB 0.102 28.805 28.738 -0.059 0.000 1.133 225 Q HN 0.680 nan 8.270 nan 0.000 0.489 226 A N 1.716 124.406 122.820 -0.216 0.000 2.425 226 A HA 0.296 4.616 4.320 -0.001 0.000 0.249 226 A C -1.508 175.669 177.584 -0.677 0.000 1.084 226 A CA -1.128 50.605 52.037 -0.507 0.000 0.781 226 A CB 0.218 18.908 19.000 -0.518 0.000 1.019 226 A HN 0.314 nan 8.150 nan 0.000 0.490 227 P HA -0.096 nan 4.420 nan 0.000 0.216 227 P C 0.147 176.981 177.300 -0.777 0.000 1.153 227 P CA 1.245 63.879 63.100 -0.777 0.000 0.858 227 P CB 0.000 31.162 31.700 -0.898 0.000 0.789 228 L N -0.460 120.108 121.223 -1.092 0.000 2.331 228 L HA 0.336 4.675 4.340 -0.001 0.000 0.275 228 L C 0.761 177.602 176.870 -0.049 0.000 1.022 228 L CA -0.968 53.602 54.840 -0.449 0.000 0.812 228 L CB 1.388 43.331 42.059 -0.193 0.000 1.257 228 L HN -0.099 nan 8.230 nan 0.000 0.435 229 Q N 1.854 121.661 119.800 0.012 0.000 2.212 229 Q HA 0.276 4.616 4.340 -0.001 0.000 0.238 229 Q C -1.748 174.139 176.000 -0.189 0.000 0.955 229 Q CA -1.791 53.981 55.803 -0.051 0.000 0.906 229 Q CB 1.623 30.269 28.738 -0.153 0.000 1.215 229 Q HN 0.283 nan 8.270 nan 0.000 0.478 230 P HA -0.134 nan 4.420 nan 0.000 0.218 230 P C 0.847 177.903 177.300 -0.407 0.000 1.149 230 P CA 1.157 63.614 63.100 -1.072 0.000 0.817 230 P CB 0.162 30.985 31.700 -1.461 0.000 0.785 231 R N 0.760 121.073 120.500 -0.313 0.000 2.341 231 R HA -0.090 4.250 4.340 -0.001 0.000 0.213 231 R C 0.890 177.124 176.300 -0.111 0.000 1.082 231 R CA 1.327 57.304 56.100 -0.204 0.000 1.017 231 R CB -1.254 28.939 30.300 -0.179 0.000 0.860 231 R HN 0.303 nan 8.270 nan 0.000 0.473 232 E N 0.934 121.104 120.200 -0.049 0.000 2.474 232 E HA 0.016 4.366 4.350 -0.001 0.000 0.195 232 E C 1.360 178.007 176.600 0.078 0.000 1.039 232 E CA 0.087 56.498 56.400 0.019 0.000 0.881 232 E CB 0.038 29.760 29.700 0.037 0.000 0.970 232 E HN 0.423 nan 8.360 nan 0.000 0.486 233 I N -1.659 118.974 120.570 0.105 0.000 2.756 233 I HA -0.155 4.014 4.170 -0.001 0.000 0.262 233 I C 1.645 177.710 176.117 -0.085 0.000 1.225 233 I CA 1.187 62.559 61.300 0.121 0.000 1.472 233 I CB -0.426 37.740 38.000 0.276 0.000 1.094 233 I HN 0.023 nan 8.210 nan 0.000 0.454 234 L N 0.581 121.728 121.223 -0.128 0.000 2.549 234 L HA -0.059 4.280 4.340 -0.001 0.000 0.230 234 L C 0.421 177.255 176.870 -0.059 0.000 1.162 234 L CA 0.762 55.508 54.840 -0.157 0.000 0.834 234 L CB -0.739 41.281 42.059 -0.066 0.000 0.947 234 L HN 0.344 nan 8.230 nan 0.000 0.452 235 D N -0.197 120.200 120.400 -0.005 0.000 2.392 235 D HA 0.132 4.771 4.640 -0.001 0.000 0.228 235 D C 0.893 177.227 176.300 0.057 0.000 1.074 235 D CA -0.278 53.740 54.000 0.031 0.000 0.838 235 D CB 1.139 41.965 40.800 0.043 0.000 1.067 235 D HN -0.085 nan 8.370 nan 0.000 0.511 236 K N 1.269 121.703 120.400 0.056 0.000 2.001 236 K HA -0.174 4.146 4.320 -0.001 0.000 0.214 236 K C 1.930 178.581 176.600 0.085 0.000 1.050 236 K CA 1.601 57.934 56.287 0.077 0.000 0.934 236 K CB -0.160 32.385 32.500 0.075 0.000 0.718 236 K HN 0.317 nan 8.250 nan 0.000 0.443 237 S N 1.487 117.229 115.700 0.071 0.000 2.406 237 S HA -0.239 4.230 4.470 -0.001 0.000 0.242 237 S C 1.939 176.596 174.600 0.095 0.000 1.079 237 S CA 1.667 59.908 58.200 0.069 0.000 1.133 237 S CB -0.540 62.694 63.200 0.057 0.000 1.005 237 S HN 0.209 nan 8.310 nan 0.000 0.443 238 L N 0.670 121.969 121.223 0.128 0.000 2.023 238 L HA -0.065 4.275 4.340 -0.001 0.000 0.205 238 L C 2.469 179.507 176.870 0.280 0.000 1.073 238 L CA 0.955 55.920 54.840 0.208 0.000 0.745 238 L CB -0.835 41.345 42.059 0.203 0.000 0.900 238 L HN 0.208 nan 8.230 nan 0.000 0.435 239 V N 0.124 120.179 119.914 0.235 0.000 2.317 239 V HA -0.380 3.739 4.120 -0.001 0.000 0.251 239 V C 2.724 178.946 176.094 0.213 0.000 1.065 239 V CA 2.067 64.521 62.300 0.256 0.000 1.049 239 V CB -0.703 31.242 31.823 0.203 0.000 0.651 239 V HN 0.454 nan 8.190 nan 0.000 0.450 240 R N -0.204 120.381 120.500 0.141 0.000 2.083 240 R HA -0.213 4.127 4.340 -0.001 0.000 0.237 240 R C 2.372 178.688 176.300 0.026 0.000 1.137 240 R CA 2.126 58.277 56.100 0.084 0.000 0.951 240 R CB -0.244 30.093 30.300 0.061 0.000 0.851 240 R HN 0.716 nan 8.270 nan 0.000 0.434 241 E N -0.809 119.378 120.200 -0.022 0.000 2.058 241 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 241 E C 1.722 178.083 176.600 -0.399 0.000 0.997 241 E CA 1.532 57.766 56.400 -0.277 0.000 0.801 241 E CB -0.245 29.188 29.700 -0.444 0.000 0.746 241 E HN 0.540 nan 8.360 nan 0.000 0.450 242 Y N 1.211 121.579 120.300 0.113 0.000 2.523 242 Y HA 0.027 4.577 4.550 -0.001 0.000 0.279 242 Y C 2.285 178.220 175.900 0.059 0.000 1.139 242 Y CA 0.279 58.455 58.100 0.126 0.000 1.296 242 Y CB 0.027 38.664 38.460 0.295 0.000 1.045 242 Y HN -0.038 nan 8.280 nan 0.000 0.538 243 K N 0.847 121.335 120.400 0.147 0.000 2.184 243 K HA -0.300 4.019 4.320 -0.001 0.000 0.210 243 K C 0.493 177.127 176.600 0.057 0.000 1.048 243 K CA 2.426 58.769 56.287 0.094 0.000 0.931 243 K CB -0.278 32.273 32.500 0.085 0.000 0.718 243 K HN 0.261 nan 8.250 nan 0.000 0.465 244 D N -0.650 119.770 120.400 0.032 0.000 2.355 244 D HA -0.026 4.614 4.640 -0.001 0.000 0.218 244 D C 0.875 177.223 176.300 0.080 0.000 1.004 244 D CA 0.823 54.848 54.000 0.041 0.000 0.880 244 D CB 0.614 41.415 40.800 0.001 0.000 0.911 244 D HN 0.270 nan 8.370 nan 0.000 0.528 245 T N -0.785 113.784 114.554 0.024 0.000 3.080 245 T HA 0.047 4.397 4.350 -0.001 0.000 0.280 245 T C -0.318 174.209 174.700 -0.289 0.000 0.926 245 T CA -0.327 61.700 62.100 -0.122 0.000 0.883 245 T CB 0.657 69.485 68.868 -0.066 0.000 1.194 245 T HN 0.026 nan 8.240 nan 0.000 0.541 246 N N -0.050 118.515 118.700 -0.224 0.000 2.425 246 N HA 0.235 4.975 4.740 -0.001 0.000 0.289 246 N C -0.157 175.165 175.510 -0.313 0.000 1.074 246 N CA -0.304 52.454 53.050 -0.487 0.000 0.905 246 N CB 1.099 39.102 38.487 -0.806 0.000 1.586 246 N HN 0.004 nan 8.380 nan 0.000 0.490 247 F N 1.546 121.403 119.950 -0.155 0.000 2.234 247 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 247 F C 1.844 177.497 175.800 -0.245 0.000 1.087 247 F CA 0.666 58.536 58.000 -0.215 0.000 1.340 247 F CB -0.017 38.838 39.000 -0.243 0.000 1.031 247 F HN 0.606 nan 8.300 nan 0.000 0.500 248 Y N 0.097 120.336 120.300 -0.102 0.000 2.181 248 Y HA -0.314 4.236 4.550 -0.001 0.000 0.288 248 Y C 2.543 178.517 175.900 0.124 0.000 1.146 248 Y CA 1.444 59.582 58.100 0.062 0.000 1.164 248 Y CB -0.544 37.929 38.460 0.022 0.000 0.982 248 Y HN 0.060 nan 8.280 nan 0.000 0.515 249 C N -0.186 119.235 119.300 0.200 0.000 2.432 249 C HA -0.217 4.243 4.460 -0.001 0.000 0.277 249 C C 2.618 177.699 174.990 0.151 0.000 1.249 249 C CA 1.187 60.338 59.018 0.221 0.000 1.725 249 C CB -1.193 26.683 27.740 0.228 0.000 2.028 249 C HN 0.583 nan 8.230 nan 0.000 0.477 250 Q N 0.528 120.370 119.800 0.070 0.000 2.061 250 Q HA -0.129 4.211 4.340 -0.001 0.000 0.204 250 Q C 2.421 178.420 176.000 -0.003 0.000 0.984 250 Q CA 1.965 57.784 55.803 0.026 0.000 0.846 250 Q CB -0.545 28.180 28.738 -0.021 0.000 0.902 250 Q HN 0.815 nan 8.270 nan 0.000 0.421 251 G N 1.546 110.261 108.800 -0.142 0.000 2.639 251 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.216 251 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.216 251 G C 1.335 176.393 174.900 0.264 0.000 1.267 251 G CA 0.909 45.920 45.100 -0.147 0.000 0.801 251 G HN 0.227 nan 8.290 nan 0.000 0.592 252 I N 2.128 122.913 120.570 0.358 0.000 2.229 252 I HA -0.246 3.924 4.170 -0.001 0.000 0.250 252 I C 2.371 178.688 176.117 0.333 0.000 1.096 252 I CA 1.948 63.490 61.300 0.404 0.000 1.358 252 I CB -1.229 36.992 38.000 0.368 0.000 1.047 252 I HN 0.345 nan 8.210 nan 0.000 0.422 253 N N 0.791 119.650 118.700 0.266 0.000 2.270 253 N HA -0.221 4.518 4.740 -0.001 0.000 0.181 253 N C 1.846 177.492 175.510 0.227 0.000 1.016 253 N CA 0.964 54.147 53.050 0.220 0.000 0.870 253 N CB -0.326 38.270 38.487 0.180 0.000 0.979 253 N HN 0.216 nan 8.380 nan 0.000 0.431 254 F N 0.905 120.917 119.950 0.103 0.000 2.128 254 F HA 0.156 4.682 4.527 -0.001 0.000 0.295 254 F C 1.845 177.721 175.800 0.127 0.000 1.100 254 F CA 0.935 58.987 58.000 0.086 0.000 1.260 254 F CB -0.427 38.602 39.000 0.048 0.000 1.009 254 F HN 0.039 nan 8.300 nan 0.000 0.476 255 I N 0.844 121.429 120.570 0.025 0.000 2.151 255 I HA -0.425 3.744 4.170 -0.001 0.000 0.243 255 I C 2.027 178.122 176.117 -0.036 0.000 1.080 255 I CA 1.657 62.933 61.300 -0.041 0.000 1.339 255 I CB -0.686 37.429 38.000 0.192 0.000 1.039 255 I HN 0.212 nan 8.210 nan 0.000 0.409 256 N N 0.568 119.345 118.700 0.128 0.000 2.272 256 N HA -0.179 4.561 4.740 -0.001 0.000 0.185 256 N C 1.639 177.152 175.510 0.005 0.000 1.014 256 N CA 1.043 54.166 53.050 0.121 0.000 0.870 256 N CB -0.340 38.248 38.487 0.169 0.000 0.975 256 N HN 0.363 nan 8.380 nan 0.000 0.433 257 E N 0.137 120.301 120.200 -0.061 0.000 2.265 257 E HA -0.016 4.333 4.350 -0.001 0.000 0.196 257 E C 1.608 178.125 176.600 -0.138 0.000 0.996 257 E CA 0.316 56.670 56.400 -0.076 0.000 0.832 257 E CB 0.169 29.832 29.700 -0.063 0.000 0.756 257 E HN 0.178 nan 8.360 nan 0.000 0.491 258 V N -0.841 118.938 119.914 -0.225 0.000 3.261 258 V HA 0.072 4.192 4.120 -0.001 0.000 0.212 258 V C 0.103 176.049 176.094 -0.247 0.000 1.381 258 V CA -0.117 62.022 62.300 -0.269 0.000 1.322 258 V CB 0.594 32.117 31.823 -0.501 0.000 1.188 258 V HN -0.051 nan 8.190 nan 0.000 0.520 259 K N 1.125 121.323 120.400 -0.338 0.000 2.349 259 K HA 0.242 4.561 4.320 -0.001 0.000 0.288 259 K C 0.552 176.965 176.600 -0.313 0.000 1.058 259 K CA -0.113 55.898 56.287 -0.459 0.000 0.953 259 K CB 0.826 32.761 32.500 -0.941 0.000 0.997 259 K HN 0.131 nan 8.250 nan 0.000 0.477 260 M N 2.151 121.650 119.600 -0.168 0.000 2.561 260 M HA 0.027 4.506 4.480 -0.001 0.000 0.238 260 M C 1.000 177.336 176.300 0.060 0.000 1.131 260 M CA 0.213 55.491 55.300 -0.037 0.000 1.046 260 M CB -0.454 32.126 32.600 -0.034 0.000 1.532 260 M HN 0.774 nan 8.290 nan 0.000 0.497 261 G N 1.662 110.577 108.800 0.192 0.000 2.447 261 G HA2 0.275 4.234 3.960 -0.001 0.000 0.269 261 G HA3 0.275 4.234 3.960 -0.001 0.000 0.269 261 G C -2.424 172.557 174.900 0.134 0.000 1.455 261 G CA -0.542 44.709 45.100 0.252 0.000 1.061 261 G HN 0.199 nan 8.290 nan 0.000 0.545 262 P HA 0.234 nan 4.420 nan 0.000 0.286 262 P C 0.244 177.369 177.300 -0.291 0.000 1.269 262 P CA -0.676 62.388 63.100 -0.060 0.000 0.787 262 P CB 1.019 32.660 31.700 -0.099 0.000 0.920 263 F N 3.061 122.792 119.950 -0.364 0.000 2.082 263 F HA -0.327 4.199 4.527 -0.001 0.000 0.298 263 F C 2.222 177.598 175.800 -0.707 0.000 1.091 263 F CA 2.303 59.914 58.000 -0.648 0.000 1.230 263 F CB -0.070 38.849 39.000 -0.134 0.000 0.983 263 F HN 0.463 nan 8.300 nan 0.000 0.485 264 E N -0.068 119.950 120.200 -0.303 0.000 2.097 264 E HA -0.301 4.048 4.350 -0.001 0.000 0.196 264 E C 2.043 178.326 176.600 -0.529 0.000 1.000 264 E CA 1.996 58.026 56.400 -0.616 0.000 0.804 264 E CB -0.302 28.887 29.700 -0.851 0.000 0.740 264 E HN 0.651 nan 8.360 nan 0.000 0.454 265 E N -0.771 119.160 120.200 -0.448 0.000 2.107 265 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 265 E C 2.093 178.519 176.600 -0.290 0.000 0.982 265 E CA 1.433 57.644 56.400 -0.315 0.000 0.809 265 E CB -0.122 29.457 29.700 -0.201 0.000 0.756 265 E HN 0.641 nan 8.360 nan 0.000 0.459 266 H N -2.252 116.656 119.070 -0.271 0.000 2.547 266 H HA 0.269 4.824 4.556 -0.001 0.000 0.272 266 H C 0.201 175.316 175.328 -0.355 0.000 0.971 266 H CA 0.420 56.301 56.048 -0.278 0.000 1.245 266 H CB 0.539 30.159 29.762 -0.237 0.000 1.440 266 H HN -0.120 nan 8.280 nan 0.000 0.540 267 S N 3.181 118.626 115.700 -0.424 0.000 2.112 267 S HA 0.180 4.650 4.470 -0.001 0.000 0.151 267 S C -1.989 172.413 174.600 -0.329 0.000 1.723 267 S CA -1.005 56.959 58.200 -0.393 0.000 1.263 267 S CB 1.714 64.494 63.200 -0.700 0.000 1.194 267 S HN 0.295 nan 8.310 nan 0.000 0.419 268 P HA -0.009 nan 4.420 nan 0.000 0.221 268 P C 1.195 178.495 177.300 -0.001 0.000 1.150 268 P CA 0.678 63.709 63.100 -0.116 0.000 0.800 268 P CB 0.240 31.803 31.700 -0.228 0.000 0.787 269 I N -0.617 119.921 120.570 -0.054 0.000 2.235 269 I HA -0.175 3.995 4.170 -0.001 0.000 0.241 269 I C 2.692 178.838 176.117 0.049 0.000 1.085 269 I CA 0.810 62.099 61.300 -0.017 0.000 1.378 269 I CB -0.664 37.306 38.000 -0.050 0.000 1.076 269 I HN -0.207 nan 8.210 nan 0.000 0.415 270 L N -0.276 120.983 121.223 0.060 0.000 1.991 270 L HA -0.353 3.987 4.340 -0.001 0.000 0.221 270 L C 2.663 179.696 176.870 0.272 0.000 1.079 270 L CA 1.951 56.891 54.840 0.168 0.000 0.778 270 L CB -1.058 41.169 42.059 0.280 0.000 0.893 270 L HN 0.263 nan 8.230 nan 0.000 0.437 271 Y N 1.124 121.605 120.300 0.302 0.000 2.002 271 Y HA -0.421 4.128 4.550 -0.001 0.000 0.268 271 Y C 2.396 178.340 175.900 0.073 0.000 1.177 271 Y CA 2.179 60.417 58.100 0.231 0.000 1.111 271 Y CB -0.676 37.892 38.460 0.180 0.000 0.952 271 Y HN 0.281 nan 8.280 nan 0.000 0.491 272 D N -0.251 120.172 120.400 0.039 0.000 2.154 272 D HA -0.267 4.372 4.640 -0.001 0.000 0.190 272 D C 2.222 178.455 176.300 -0.111 0.000 1.003 272 D CA 2.468 56.431 54.000 -0.061 0.000 0.849 272 D CB -0.494 40.316 40.800 0.015 0.000 0.942 272 D HN 0.505 nan 8.370 nan 0.000 0.446 273 I N 0.374 120.918 120.570 -0.043 0.000 2.099 273 I HA -0.331 3.838 4.170 -0.001 0.000 0.239 273 I C 2.551 178.585 176.117 -0.138 0.000 1.066 273 I CA 1.240 62.510 61.300 -0.050 0.000 1.324 273 I CB -0.498 37.521 38.000 0.032 0.000 1.037 273 I HN 0.067 nan 8.210 nan 0.000 0.401 274 A N -0.110 122.629 122.820 -0.136 0.000 1.909 274 A HA -0.267 4.053 4.320 -0.001 0.000 0.221 274 A C 2.304 179.702 177.584 -0.309 0.000 1.223 274 A CA 2.547 54.451 52.037 -0.222 0.000 0.658 274 A CB -1.136 17.749 19.000 -0.192 0.000 0.831 274 A HN 0.329 nan 8.150 nan 0.000 0.462 275 V N -1.120 118.556 119.914 -0.397 0.000 3.514 275 V HA 0.124 4.243 4.120 -0.001 0.000 0.301 275 V C 1.299 177.246 176.094 -0.244 0.000 1.346 275 V CA 1.630 63.697 62.300 -0.388 0.000 1.156 275 V CB -0.115 31.309 31.823 -0.665 0.000 1.029 275 V HN 0.698 nan 8.190 nan 0.000 0.428 276 T N -1.819 112.612 114.554 -0.205 0.000 3.340 276 T HA 0.220 4.569 4.350 -0.001 0.000 0.272 276 T C 0.358 174.980 174.700 -0.130 0.000 0.965 276 T CA 0.102 62.118 62.100 -0.141 0.000 1.040 276 T CB 0.614 69.417 68.868 -0.109 0.000 1.183 276 T HN 0.008 nan 8.240 nan 0.000 0.478 277 V N 5.695 125.519 119.914 -0.149 0.000 2.427 277 V HA 0.182 4.302 4.120 -0.001 0.000 0.268 277 V C -1.032 174.934 176.094 -0.213 0.000 1.046 277 V CA -1.308 60.904 62.300 -0.147 0.000 0.970 277 V CB 1.329 33.080 31.823 -0.120 0.000 1.001 277 V HN 0.322 nan 8.190 nan 0.000 0.476 278 P HA -0.075 nan 4.420 nan 0.000 0.214 278 P C 0.249 177.393 177.300 -0.260 0.000 1.162 278 P CA 0.930 63.913 63.100 -0.196 0.000 0.874 278 P CB 0.405 32.028 31.700 -0.127 0.000 0.784 279 R N -1.752 118.631 120.500 -0.195 0.000 2.474 279 R HA 0.254 4.594 4.340 -0.001 0.000 0.295 279 R C 0.860 177.077 176.300 -0.138 0.000 0.980 279 R CA -0.574 55.435 56.100 -0.152 0.000 0.934 279 R CB 0.355 30.634 30.300 -0.035 0.000 1.101 279 R HN 0.045 nan 8.270 nan 0.000 0.469 280 W N 0.793 122.089 121.300 -0.007 0.000 2.350 280 W HA -0.235 4.425 4.660 -0.001 0.000 0.289 280 W C 2.361 178.903 176.519 0.038 0.000 1.215 280 W CA 1.605 58.961 57.345 0.017 0.000 1.236 280 W CB -0.096 29.417 29.460 0.088 0.000 1.130 280 W HN 0.700 nan 8.180 nan 0.000 0.541 281 S N 0.239 116.084 115.700 0.242 0.000 2.368 281 S HA -0.198 4.272 4.470 -0.001 0.000 0.225 281 S C 1.761 176.431 174.600 0.117 0.000 1.030 281 S CA 1.365 59.663 58.200 0.162 0.000 0.999 281 S CB -0.340 62.929 63.200 0.116 0.000 0.844 281 S HN 0.056 nan 8.310 nan 0.000 0.459 282 K N 1.350 121.793 120.400 0.071 0.000 2.057 282 K HA 0.191 4.511 4.320 -0.001 0.000 0.206 282 K C 2.120 178.763 176.600 0.072 0.000 1.050 282 K CA 1.089 57.407 56.287 0.051 0.000 0.935 282 K CB -1.251 31.257 32.500 0.013 0.000 0.715 282 K HN 0.281 nan 8.250 nan 0.000 0.439 283 V N 0.592 120.543 119.914 0.062 0.000 2.236 283 V HA -0.448 3.672 4.120 -0.001 0.000 0.255 283 V C 2.431 178.644 176.094 0.198 0.000 1.068 283 V CA 2.210 64.580 62.300 0.117 0.000 1.044 283 V CB -0.724 31.176 31.823 0.127 0.000 0.653 283 V HN 0.485 nan 8.190 nan 0.000 0.448 284 C N -0.284 119.150 119.300 0.223 0.000 2.413 284 C HA -0.224 4.235 4.460 -0.001 0.000 0.276 284 C C 2.928 178.018 174.990 0.165 0.000 1.236 284 C CA 1.931 61.075 59.018 0.210 0.000 1.735 284 C CB -1.021 26.831 27.740 0.187 0.000 2.031 284 C HN 0.665 nan 8.230 nan 0.000 0.474 285 K N -0.116 120.362 120.400 0.130 0.000 2.063 285 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 285 K C 2.032 178.704 176.600 0.121 0.000 1.048 285 K CA 1.948 58.299 56.287 0.106 0.000 0.928 285 K CB -0.615 31.931 32.500 0.077 0.000 0.713 285 K HN 0.565 nan 8.250 nan 0.000 0.442 286 G N 1.183 110.058 108.800 0.126 0.000 2.402 286 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 286 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 286 G C 1.486 176.500 174.900 0.190 0.000 1.162 286 G CA 0.552 45.733 45.100 0.134 0.000 0.777 286 G HN 0.223 nan 8.290 nan 0.000 0.539 287 L N -0.241 121.124 121.223 0.238 0.000 2.201 287 L HA -0.018 4.322 4.340 -0.001 0.000 0.212 287 L C 2.715 179.787 176.870 0.336 0.000 1.105 287 L CA 0.037 55.089 54.840 0.353 0.000 0.775 287 L CB -0.290 42.017 42.059 0.414 0.000 0.913 287 L HN 0.143 nan 8.230 nan 0.000 0.440 288 L N 0.146 121.497 121.223 0.214 0.000 1.988 288 L HA -0.206 4.134 4.340 -0.001 0.000 0.207 288 L C 2.527 179.503 176.870 0.177 0.000 1.071 288 L CA 1.710 56.645 54.840 0.159 0.000 0.744 288 L CB -0.938 41.210 42.059 0.148 0.000 0.893 288 L HN 0.154 nan 8.230 nan 0.000 0.433 289 K N -0.953 119.544 120.400 0.161 0.000 2.113 289 K HA -0.259 4.060 4.320 -0.001 0.000 0.208 289 K C 2.191 178.888 176.600 0.161 0.000 1.047 289 K CA 1.944 58.315 56.287 0.140 0.000 0.928 289 K CB -0.127 32.441 32.500 0.113 0.000 0.716 289 K HN 0.249 nan 8.250 nan 0.000 0.446 290 M N -0.721 119.009 119.600 0.217 0.000 2.156 290 M HA -0.160 4.320 4.480 -0.001 0.000 0.264 290 M C 1.801 178.281 176.300 0.301 0.000 1.067 290 M CA 1.376 56.838 55.300 0.271 0.000 1.131 290 M CB -0.188 32.615 32.600 0.339 0.000 1.368 290 M HN 0.185 nan 8.290 nan 0.000 0.416 291 Y N 0.830 121.167 120.300 0.062 0.000 2.365 291 Y HA -0.236 4.313 4.550 -0.001 0.000 0.287 291 Y C 2.339 178.202 175.900 -0.061 0.000 1.162 291 Y CA 1.885 59.819 58.100 -0.276 0.000 1.260 291 Y CB -0.075 38.083 38.460 -0.503 0.000 0.976 291 Y HN 0.519 nan 8.280 nan 0.000 0.548 292 S N -2.960 112.795 115.700 0.093 0.000 2.523 292 S HA 0.105 4.575 4.470 -0.001 0.000 0.217 292 S C 1.318 175.938 174.600 0.033 0.000 0.996 292 S CA 0.362 58.583 58.200 0.036 0.000 0.921 292 S CB -0.390 62.857 63.200 0.079 0.000 0.829 292 S HN 0.092 nan 8.310 nan 0.000 0.495 293 V N 1.805 121.760 119.914 0.067 0.000 2.300 293 V HA 0.083 4.203 4.120 -0.001 0.000 0.233 293 V C 2.568 178.707 176.094 0.075 0.000 1.052 293 V CA 1.522 63.869 62.300 0.078 0.000 1.026 293 V CB -1.141 30.742 31.823 0.100 0.000 0.661 293 V HN 0.324 nan 8.190 nan 0.000 0.470 294 E N -0.089 120.180 120.200 0.114 0.000 2.208 294 E HA -0.211 4.138 4.350 -0.001 0.000 0.202 294 E C 1.818 178.449 176.600 0.051 0.000 1.014 294 E CA 1.767 58.251 56.400 0.140 0.000 0.819 294 E CB -0.402 29.430 29.700 0.220 0.000 0.735 294 E HN 0.491 nan 8.360 nan 0.000 0.469 295 V N -1.437 118.417 119.914 -0.100 0.000 2.743 295 V HA 0.072 4.192 4.120 -0.001 0.000 0.237 295 V C 1.622 177.619 176.094 -0.161 0.000 1.113 295 V CA 0.412 62.569 62.300 -0.238 0.000 1.141 295 V CB -0.081 31.427 31.823 -0.526 0.000 0.873 295 V HN 0.209 nan 8.190 nan 0.000 0.486 296 L N 0.326 121.458 121.223 -0.151 0.000 2.552 296 L HA 0.175 4.515 4.340 -0.001 0.000 0.227 296 L C 1.926 178.916 176.870 0.201 0.000 1.146 296 L CA 0.664 55.545 54.840 0.069 0.000 0.858 296 L CB -0.288 41.799 42.059 0.046 0.000 0.969 296 L HN 0.271 nan 8.230 nan 0.000 0.451 297 K N 0.202 120.673 120.400 0.118 0.000 2.374 297 K HA 0.218 4.537 4.320 -0.001 0.000 0.202 297 K C -0.095 176.593 176.600 0.148 0.000 1.040 297 K CA 0.133 56.508 56.287 0.147 0.000 1.085 297 K CB 0.777 33.336 32.500 0.098 0.000 0.873 297 K HN 0.121 nan 8.250 nan 0.000 0.539 298 K N 0.788 121.259 120.400 0.117 0.000 2.425 298 K HA 0.152 4.471 4.320 -0.001 0.000 0.259 298 K C 0.377 177.030 176.600 0.088 0.000 0.978 298 K CA -0.405 55.942 56.287 0.101 0.000 0.883 298 K CB 0.895 33.426 32.500 0.052 0.000 1.110 298 K HN -0.199 nan 8.250 nan 0.000 0.436 299 F N 6.182 126.132 119.950 0.000 0.000 2.048 299 F HA -0.216 4.310 4.527 -0.001 0.000 0.296 299 F C -1.134 174.616 175.800 -0.083 0.000 1.109 299 F CA 1.640 59.620 58.000 -0.034 0.000 1.214 299 F CB -0.768 38.222 39.000 -0.018 0.000 0.963 299 F HN 0.490 nan 8.300 nan 0.000 0.491 300 P HA -0.187 nan 4.420 nan 0.000 0.216 300 P C 2.049 179.132 177.300 -0.361 0.000 1.150 300 P CA 2.134 64.927 63.100 -0.512 0.000 0.843 300 P CB -0.077 31.491 31.700 -0.220 0.000 0.787 301 V N -0.736 119.043 119.914 -0.226 0.000 2.446 301 V HA -0.121 3.998 4.120 -0.001 0.000 0.244 301 V C 2.343 178.327 176.094 -0.183 0.000 1.039 301 V CA 1.904 64.107 62.300 -0.162 0.000 1.045 301 V CB -0.936 30.822 31.823 -0.108 0.000 0.681 301 V HN 0.025 nan 8.190 nan 0.000 0.459 302 V N -0.671 119.129 119.914 -0.190 0.000 3.174 302 V HA -0.083 4.036 4.120 -0.001 0.000 0.254 302 V C 2.234 178.205 176.094 -0.205 0.000 1.120 302 V CA 1.290 63.492 62.300 -0.163 0.000 1.114 302 V CB -0.721 31.015 31.823 -0.144 0.000 0.756 302 V HN 0.675 nan 8.190 nan 0.000 0.467 303 Q N 0.280 119.843 119.800 -0.396 0.000 2.368 303 Q HA -0.249 4.090 4.340 -0.001 0.000 0.210 303 Q C 1.560 177.342 176.000 -0.363 0.000 0.982 303 Q CA 1.997 57.542 55.803 -0.431 0.000 0.884 303 Q CB -0.533 27.758 28.738 -0.745 0.000 0.933 303 Q HN 0.807 nan 8.270 nan 0.000 0.460 304 H N -1.003 118.054 119.070 -0.021 0.000 2.586 304 H HA 0.124 4.679 4.556 -0.001 0.000 0.273 304 H C -0.542 174.793 175.328 0.010 0.000 0.997 304 H CA -0.429 55.639 56.048 0.033 0.000 1.177 304 H CB -0.033 29.649 29.762 -0.135 0.000 1.471 304 H HN 0.206 nan 8.280 nan 0.000 0.538 305 F N 2.448 122.365 119.950 -0.054 0.000 2.490 305 F HA 0.097 4.623 4.527 -0.001 0.000 0.357 305 F C -0.387 175.206 175.800 -0.346 0.000 1.166 305 F CA -0.947 56.973 58.000 -0.133 0.000 1.116 305 F CB 0.083 38.972 39.000 -0.186 0.000 1.171 305 F HN -0.032 nan 8.300 nan 0.000 0.576 306 W N 5.980 126.720 121.300 -0.934 0.000 2.332 306 W HA 0.480 5.139 4.660 -0.001 0.000 0.351 306 W C -1.017 174.706 176.519 -1.327 0.000 1.195 306 W CA -1.170 55.475 57.345 -1.167 0.000 1.334 306 W CB 0.236 29.070 29.460 -1.043 0.000 1.206 306 W HN 0.240 nan 8.180 nan 0.000 0.637 307 F N 0.331 120.260 119.950 -0.034 0.000 2.551 307 F HA 0.705 5.231 4.527 -0.001 0.000 0.316 307 F C 0.838 176.724 175.800 0.142 0.000 1.089 307 F CA -0.918 57.191 58.000 0.182 0.000 0.915 307 F CB 1.377 40.568 39.000 0.318 0.000 1.186 307 F HN 0.359 nan 8.300 nan 0.000 0.456 308 G N -0.222 108.868 108.800 0.483 0.000 2.990 308 G HA2 0.488 4.447 3.960 -0.001 0.000 0.208 308 G HA3 0.488 4.447 3.960 -0.001 0.000 0.208 308 G C 0.264 175.327 174.900 0.271 0.000 1.334 308 G CA 0.023 45.316 45.100 0.322 0.000 1.024 308 G HN 0.653 nan 8.290 nan 0.000 0.574 309 T N -3.919 110.712 114.554 0.127 0.000 3.004 309 T HA 0.300 4.650 4.350 -0.001 0.000 0.266 309 T C 1.784 176.363 174.700 -0.201 0.000 0.986 309 T CA 1.095 63.193 62.100 -0.003 0.000 0.902 309 T CB 0.719 69.554 68.868 -0.055 0.000 1.118 309 T HN 0.643 nan 8.240 nan 0.000 0.522 310 G N 0.892 109.557 108.800 -0.225 0.000 2.518 310 G HA2 0.231 4.191 3.960 -0.001 0.000 0.213 310 G HA3 0.231 4.191 3.960 -0.001 0.000 0.213 310 G C 0.882 175.582 174.900 -0.334 0.000 1.226 310 G CA 0.237 44.919 45.100 -0.696 0.000 0.822 310 G HN 0.460 nan 8.290 nan 0.000 0.546 311 F N -1.419 118.627 119.950 0.159 0.000 2.514 311 F HA 0.441 4.968 4.527 -0.001 0.000 0.281 311 F C 0.254 175.703 175.800 -0.585 0.000 1.060 311 F CA -0.319 57.518 58.000 -0.272 0.000 1.397 311 F CB 0.715 39.454 39.000 -0.435 0.000 1.129 311 F HN -0.084 nan 8.300 nan 0.000 0.620 312 F N 1.829 122.108 119.950 0.548 0.000 2.660 312 F HA 0.389 4.916 4.527 -0.001 0.000 0.352 312 F C -2.863 173.315 175.800 0.629 0.000 1.257 312 F CA -2.413 55.945 58.000 0.596 0.000 1.200 312 F CB 0.503 39.960 39.000 0.762 0.000 1.473 312 F HN -0.290 nan 8.300 nan 0.000 0.561 313 P HA 0.091 nan 4.420 nan 0.000 0.290 313 P C -0.871 176.597 177.300 0.281 0.000 1.283 313 P CA -0.563 62.752 63.100 0.359 0.000 0.869 313 P CB 1.429 33.231 31.700 0.170 0.000 1.100 314 W N 4.491 125.800 121.300 0.015 0.000 2.120 314 W HA 0.490 5.150 4.660 -0.001 0.000 0.371 314 W C -2.061 174.420 176.519 -0.062 0.000 0.865 314 W CA -0.275 56.985 57.345 -0.142 0.000 1.529 314 W CB 0.194 29.511 29.460 -0.238 0.000 1.623 314 W HN -0.007 nan 8.180 nan 0.000 0.325 315 V N 5.352 125.100 119.914 -0.277 0.000 2.655 315 V HA 0.064 4.183 4.120 -0.001 0.000 0.301 315 V C 0.169 176.108 176.094 -0.258 0.000 1.082 315 V CA -0.902 61.273 62.300 -0.207 0.000 0.899 315 V CB 1.972 33.753 31.823 -0.071 0.000 1.014 315 V HN 0.415 nan 8.190 nan 0.000 0.429 316 N N 2.794 121.345 118.700 -0.248 0.000 2.344 316 N HA 0.410 5.149 4.740 -0.001 0.000 0.236 316 N C -0.361 175.043 175.510 -0.178 0.000 1.279 316 N CA 0.265 53.185 53.050 -0.217 0.000 0.882 316 N CB 0.521 38.910 38.487 -0.165 0.000 1.110 316 N HN 0.603 nan 8.380 nan 0.000 0.436 317 I N 0.000 120.462 120.570 -0.179 0.000 2.984 317 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 317 I CA 0.000 61.209 61.300 -0.151 0.000 1.566 317 I CB 0.000 37.866 38.000 -0.223 0.000 1.214 317 I HN 0.000 nan 8.210 nan 0.000 0.494