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 1yhm_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASXERFLSVY DEVQAFLLDQ LQSKYEIDPN RARYLRIXXD TTCLGGKYFR DATA SEQUENCE GXTVVNVAEG FLAVTQHDEA TKERILHDAC VGGWXIEFLQ AHYLVEDDIX DATA SEQUENCE DGSVXRRGKP CWYRFPGVTT QCAINDGIIL KSWTQIXAWH YFADRPFLKD DATA SEQUENCE LLCLFQKVDY ATAVGQXYDV TSXCDSNKLD PEVAQPXTTD FAEFTPAIYK DATA SEQUENCE RIVKYKTTFY TYLLPLVXGL FVSEAAASVE XNLVERVAHL IGEYFQVQDD DATA SEQUENCE VXDCFTPPEQ LGKVGTDIED AKCSWLAVTF LGKANAAQVA EFKANYGDKD DATA SEQUENCE PAKVAVVKRL YSEANLQADF AAYEAEVVRE VESLIEQLKV KSPTFAESVA DATA SEQUENCE VVWEKTHKRK K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.616 177.584 0.053 0.000 1.274 2 A CA 0.000 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.023 19.000 0.039 0.000 0.831 6 R N 0.427 121.003 120.500 0.126 0.000 2.081 6 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 6 R C 2.250 178.663 176.300 0.189 0.000 1.131 6 R CA 1.585 57.764 56.100 0.131 0.000 0.960 6 R CB -0.318 30.052 30.300 0.118 0.000 0.856 6 R HN 0.023 nan 8.270 nan 0.000 0.436 7 F N 1.650 121.644 119.950 0.073 0.000 2.134 7 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 7 F C 1.903 177.914 175.800 0.350 0.000 1.097 7 F CA 1.329 59.421 58.000 0.153 0.000 1.264 7 F CB -0.175 38.833 39.000 0.013 0.000 1.001 7 F HN -0.097 nan 8.300 nan 0.000 0.479 8 L N -0.195 121.142 121.223 0.190 0.000 2.201 8 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 8 L C 2.679 179.551 176.870 0.003 0.000 1.105 8 L CA 1.315 56.195 54.840 0.067 0.000 0.775 8 L CB -0.892 41.188 42.059 0.035 0.000 0.913 8 L HN 0.331 nan 8.230 nan 0.000 0.440 9 S N -0.894 114.823 115.700 0.028 0.000 2.406 9 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 9 S C 1.827 176.390 174.600 -0.062 0.000 1.020 9 S CA 0.859 59.060 58.200 0.002 0.000 0.965 9 S CB -0.407 62.814 63.200 0.034 0.000 0.798 9 S HN 0.171 nan 8.310 nan 0.000 0.488 10 V N 0.751 120.606 119.914 -0.098 0.000 2.548 10 V HA -0.050 4.070 4.120 -0.000 0.000 0.249 10 V C 2.157 177.999 176.094 -0.420 0.000 1.055 10 V CA 1.603 63.775 62.300 -0.213 0.000 1.065 10 V CB -1.136 30.541 31.823 -0.244 0.000 0.681 10 V HN 0.644 nan 8.190 nan 0.000 0.462 11 Y N 1.619 121.458 120.300 -0.767 0.000 2.165 11 Y HA -0.285 4.265 4.550 -0.000 0.000 0.286 11 Y C 2.382 177.935 175.900 -0.578 0.000 1.155 11 Y CA 2.125 59.559 58.100 -1.109 0.000 1.164 11 Y CB -0.284 37.326 38.460 -1.418 0.000 0.978 11 Y HN 0.331 nan 8.280 nan 0.000 0.513 12 D N 0.203 120.446 120.400 -0.261 0.000 2.123 12 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 12 D C 1.954 178.111 176.300 -0.238 0.000 0.992 12 D CA 1.752 55.625 54.000 -0.212 0.000 0.833 12 D CB -0.253 40.507 40.800 -0.068 0.000 0.954 12 D HN 0.600 nan 8.370 nan 0.000 0.455 13 E N 0.364 120.451 120.200 -0.188 0.000 2.049 13 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 13 E C 2.361 178.883 176.600 -0.129 0.000 1.007 13 E CA 0.905 57.241 56.400 -0.107 0.000 0.809 13 E CB 0.041 29.717 29.700 -0.041 0.000 0.749 13 E HN 0.090 nan 8.360 nan 0.000 0.450 14 V N 1.074 120.807 119.914 -0.301 0.000 2.358 14 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 14 V C 2.498 178.405 176.094 -0.311 0.000 1.047 14 V CA 2.099 64.238 62.300 -0.268 0.000 1.035 14 V CB -0.558 30.947 31.823 -0.529 0.000 0.658 14 V HN 0.305 nan 8.190 nan 0.000 0.452 15 Q N 0.292 119.762 119.800 -0.550 0.000 1.993 15 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 15 Q C 2.287 178.082 176.000 -0.341 0.000 0.984 15 Q CA 2.319 57.787 55.803 -0.558 0.000 0.837 15 Q CB -0.410 27.915 28.738 -0.687 0.000 0.902 15 Q HN 0.571 nan 8.270 nan 0.000 0.423 16 A N 0.478 123.159 122.820 -0.233 0.000 1.892 16 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 16 A C 1.937 179.447 177.584 -0.125 0.000 1.188 16 A CA 1.623 53.573 52.037 -0.144 0.000 0.631 16 A CB -1.235 17.717 19.000 -0.081 0.000 0.822 16 A HN 0.695 nan 8.150 nan 0.000 0.447 17 F N 0.149 119.969 119.950 -0.217 0.000 2.120 17 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 17 F C 1.770 177.413 175.800 -0.260 0.000 1.095 17 F CA 1.731 59.586 58.000 -0.242 0.000 1.249 17 F CB -0.298 38.527 39.000 -0.291 0.000 0.995 17 F HN 0.150 nan 8.300 nan 0.000 0.480 18 L N 0.179 121.093 121.223 -0.514 0.000 2.044 18 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 18 L C 2.386 178.982 176.870 -0.458 0.000 1.075 18 L CA 1.549 56.008 54.840 -0.635 0.000 0.747 18 L CB -1.338 40.323 42.059 -0.663 0.000 0.903 18 L HN 0.240 nan 8.230 nan 0.000 0.435 19 L N -0.983 120.037 121.223 -0.339 0.000 2.072 19 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 19 L C 2.160 178.930 176.870 -0.166 0.000 1.079 19 L CA 0.878 55.597 54.840 -0.201 0.000 0.752 19 L CB -0.634 41.330 42.059 -0.159 0.000 0.906 19 L HN 0.223 nan 8.230 nan 0.000 0.436 20 D N -0.181 120.104 120.400 -0.192 0.000 2.149 20 D HA -0.260 4.380 4.640 -0.000 0.000 0.198 20 D C 2.096 178.300 176.300 -0.159 0.000 0.990 20 D CA 1.140 55.053 54.000 -0.145 0.000 0.839 20 D CB -0.120 40.605 40.800 -0.125 0.000 0.948 20 D HN 0.377 nan 8.370 nan 0.000 0.460 21 Q N -0.099 119.527 119.800 -0.288 0.000 2.230 21 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 21 Q C 2.217 178.222 176.000 0.009 0.000 0.963 21 Q CA 0.456 56.122 55.803 -0.229 0.000 0.866 21 Q CB 0.036 28.468 28.738 -0.511 0.000 0.931 21 Q HN 0.281 nan 8.270 nan 0.000 0.452 22 L N 0.337 121.543 121.223 -0.030 0.000 2.109 22 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 22 L C 2.676 179.601 176.870 0.092 0.000 1.086 22 L CA 1.204 56.090 54.840 0.078 0.000 0.760 22 L CB -0.340 41.730 42.059 0.019 0.000 0.910 22 L HN 0.317 nan 8.230 nan 0.000 0.437 23 Q N -0.278 119.535 119.800 0.022 0.000 2.049 23 Q HA -0.194 4.146 4.340 -0.000 0.000 0.198 23 Q C 2.334 178.342 176.000 0.013 0.000 0.971 23 Q CA 2.067 57.879 55.803 0.015 0.000 0.833 23 Q CB 0.068 28.801 28.738 -0.009 0.000 0.896 23 Q HN 0.539 nan 8.270 nan 0.000 0.434 24 S N -0.729 114.969 115.700 -0.002 0.000 2.439 24 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 24 S C 1.714 176.292 174.600 -0.038 0.000 1.029 24 S CA 0.834 59.023 58.200 -0.019 0.000 0.946 24 S CB 0.116 63.299 63.200 -0.029 0.000 0.797 24 S HN 0.199 nan 8.310 nan 0.000 0.504 25 K N -0.397 119.989 120.400 -0.024 0.000 2.354 25 K HA 0.336 4.656 4.320 -0.000 0.000 0.194 25 K C 0.257 176.614 176.600 -0.405 0.000 1.038 25 K CA 0.275 56.443 56.287 -0.200 0.000 1.052 25 K CB -0.045 32.321 32.500 -0.224 0.000 0.861 25 K HN 0.506 nan 8.250 nan 0.000 0.535 26 Y N 0.699 120.977 120.300 -0.037 0.000 2.527 26 Y HA 0.275 4.825 4.550 -0.000 0.000 0.247 26 Y C -0.555 175.334 175.900 -0.019 0.000 1.138 26 Y CA -0.308 57.777 58.100 -0.025 0.000 1.228 26 Y CB 0.680 39.130 38.460 -0.017 0.000 1.252 26 Y HN 0.077 nan 8.280 nan 0.000 0.531 27 E N 0.342 120.578 120.200 0.061 0.000 2.586 27 E HA -0.264 4.086 4.350 -0.000 0.000 0.259 27 E C 0.007 176.636 176.600 0.048 0.000 1.107 27 E CA 0.469 56.889 56.400 0.033 0.000 0.754 27 E CB -1.630 28.076 29.700 0.009 0.000 1.335 27 E HN 0.475 nan 8.360 nan 0.000 0.411 28 I N 2.181 122.793 120.570 0.070 0.000 2.754 28 I HA -0.011 4.159 4.170 -0.000 0.000 0.285 28 I C 1.054 177.193 176.117 0.037 0.000 1.166 28 I CA 0.085 61.419 61.300 0.057 0.000 1.417 28 I CB 0.399 38.440 38.000 0.068 0.000 1.382 28 I HN 0.126 nan 8.210 nan 0.000 0.588 29 D N 6.922 127.341 120.400 0.032 0.000 2.340 29 D HA 0.230 4.870 4.640 -0.000 0.000 0.251 29 D C -2.307 174.014 176.300 0.034 0.000 1.080 29 D CA -1.646 52.370 54.000 0.026 0.000 0.971 29 D CB 0.978 41.790 40.800 0.020 0.000 1.137 29 D HN 0.243 nan 8.370 nan 0.000 0.475 30 P HA -0.118 nan 4.420 nan 0.000 0.216 30 P C 1.056 178.388 177.300 0.053 0.000 1.150 30 P CA 1.008 64.130 63.100 0.035 0.000 0.837 30 P CB 0.204 31.921 31.700 0.028 0.000 0.786 31 N N -0.552 118.180 118.700 0.054 0.000 2.171 31 N HA -0.061 4.679 4.740 -0.000 0.000 0.184 31 N C 1.805 177.381 175.510 0.110 0.000 1.021 31 N CA 0.955 54.051 53.050 0.077 0.000 0.854 31 N CB -0.297 38.226 38.487 0.061 0.000 0.994 31 N HN 0.185 nan 8.380 nan 0.000 0.426 32 R N 0.995 121.543 120.500 0.079 0.000 2.092 32 R HA 0.040 4.380 4.340 -0.000 0.000 0.231 32 R C 2.305 178.702 176.300 0.162 0.000 1.119 32 R CA 1.078 57.237 56.100 0.098 0.000 0.970 32 R CB -0.282 30.035 30.300 0.028 0.000 0.864 32 R HN 0.155 nan 8.270 nan 0.000 0.440 33 A N 1.487 124.373 122.820 0.111 0.000 1.892 33 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 33 A C 2.149 179.802 177.584 0.114 0.000 1.188 33 A CA 1.704 53.800 52.037 0.098 0.000 0.631 33 A CB -0.560 18.471 19.000 0.052 0.000 0.822 33 A HN 0.277 nan 8.150 nan 0.000 0.447 34 R N -2.108 118.463 120.500 0.119 0.000 2.081 34 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 34 R C 2.106 178.508 176.300 0.170 0.000 1.131 34 R CA 1.950 58.120 56.100 0.117 0.000 0.960 34 R CB -0.535 29.830 30.300 0.110 0.000 0.856 34 R HN 0.615 nan 8.270 nan 0.000 0.436 35 Y N 1.234 121.591 120.300 0.095 0.000 2.145 35 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 35 Y C 1.844 177.829 175.900 0.142 0.000 1.145 35 Y CA 1.782 59.965 58.100 0.138 0.000 1.148 35 Y CB -0.245 38.296 38.460 0.135 0.000 0.981 35 Y HN 0.043 nan 8.280 nan 0.000 0.507 36 L N -0.033 121.410 121.223 0.367 0.000 2.141 36 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 36 L C 2.697 179.644 176.870 0.128 0.000 1.094 36 L CA 1.583 56.599 54.840 0.294 0.000 0.763 36 L CB -0.574 41.712 42.059 0.378 0.000 0.908 36 L HN 0.191 nan 8.230 nan 0.000 0.437 37 R N 0.760 121.293 120.500 0.055 0.000 2.073 37 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 37 R C 1.298 177.569 176.300 -0.048 0.000 1.134 37 R CA 0.865 56.950 56.100 -0.025 0.000 0.952 37 R CB -0.139 30.153 30.300 -0.013 0.000 0.850 37 R HN 0.148 nan 8.270 nan 0.000 0.433 42 T N 0.899 115.334 114.554 -0.198 0.000 2.737 42 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 42 T C 2.021 176.614 174.700 -0.178 0.000 1.038 42 T CA 2.644 64.646 62.100 -0.163 0.000 1.144 42 T CB -0.425 68.284 68.868 -0.266 0.000 0.866 42 T HN 0.361 nan 8.240 nan 0.000 0.434 43 T N -0.647 113.705 114.554 -0.337 0.000 2.985 43 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 43 T C 2.070 176.703 174.700 -0.112 0.000 1.076 43 T CA 0.823 62.782 62.100 -0.234 0.000 1.135 43 T CB -0.848 67.806 68.868 -0.357 0.000 0.890 43 T HN 0.446 nan 8.240 nan 0.000 0.480 44 C N 0.772 120.002 119.300 -0.116 0.000 2.780 44 C HA 0.568 5.028 4.460 -0.000 0.000 0.267 44 C C 0.783 175.887 174.990 0.189 0.000 1.266 44 C CA -0.856 58.174 59.018 0.019 0.000 1.709 44 C CB -1.017 26.650 27.740 -0.121 0.000 1.975 44 C HN 0.501 nan 8.230 nan 0.000 0.582 45 L N -0.165 121.098 121.223 0.067 0.000 2.303 45 L HA 0.751 5.091 4.340 -0.000 0.000 0.266 45 L C 1.166 178.072 176.870 0.059 0.000 1.011 45 L CA 0.372 55.303 54.840 0.151 0.000 0.818 45 L CB 1.121 43.176 42.059 -0.008 0.000 1.326 45 L HN 0.275 nan 8.230 nan 0.000 0.435 46 G N 0.204 109.016 108.800 0.019 0.000 2.238 46 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 46 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 46 G C 0.425 175.181 174.900 -0.240 0.000 0.996 46 G CA -0.203 44.854 45.100 -0.072 0.000 0.632 46 G HN 1.032 nan 8.290 nan 0.000 0.503 47 G N -0.400 108.134 108.800 -0.443 0.000 2.508 47 G HA2 0.498 4.458 3.960 -0.000 0.000 0.278 47 G HA3 0.498 4.458 3.960 -0.000 0.000 0.278 47 G C 0.905 175.387 174.900 -0.697 0.000 1.389 47 G CA 0.445 45.259 45.100 -0.477 0.000 1.050 47 G HN 0.124 nan 8.290 nan 0.000 0.522 48 K N -1.241 118.835 120.400 -0.539 0.000 2.305 48 K HA 0.048 4.368 4.320 -0.000 0.000 0.199 48 K C 0.137 176.609 176.600 -0.213 0.000 1.047 48 K CA 0.101 56.095 56.287 -0.489 0.000 0.976 48 K CB -0.504 31.423 32.500 -0.956 0.000 0.765 48 K HN 0.626 nan 8.250 nan 0.000 0.474 49 Y N -1.337 118.935 120.300 -0.048 0.000 4.272 49 Y HA -0.277 4.273 4.550 -0.000 0.000 0.232 49 Y C 0.959 176.877 175.900 0.029 0.000 1.149 49 Y CA -0.283 57.803 58.100 -0.024 0.000 1.961 49 Y CB -2.593 35.857 38.460 -0.017 0.000 1.611 49 Y HN -0.075 nan 8.280 nan 0.000 0.682 50 F N -0.099 119.809 119.950 -0.069 0.000 2.046 50 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 50 F C 2.419 178.086 175.800 -0.222 0.000 1.123 50 F CA 2.225 60.134 58.000 -0.150 0.000 1.199 50 F CB -0.914 37.977 39.000 -0.182 0.000 0.972 50 F HN 0.128 nan 8.300 nan 0.000 0.474 51 R N -0.097 120.397 120.500 -0.010 0.000 2.094 51 R HA -0.077 4.263 4.340 -0.000 0.000 0.239 51 R C 1.705 177.934 176.300 -0.119 0.000 1.137 51 R CA 1.074 57.107 56.100 -0.112 0.000 0.943 51 R CB -1.262 28.994 30.300 -0.073 0.000 0.850 51 R HN 0.323 nan 8.270 nan 0.000 0.433 55 V N 2.356 122.182 119.914 -0.146 0.000 2.407 55 V HA -0.085 4.035 4.120 -0.000 0.000 0.248 55 V C 2.098 178.141 176.094 -0.084 0.000 1.055 55 V CA 2.163 64.411 62.300 -0.087 0.000 1.049 55 V CB -0.725 31.074 31.823 -0.041 0.000 0.662 55 V HN 0.400 nan 8.190 nan 0.000 0.455 56 V N 1.747 121.572 119.914 -0.148 0.000 2.295 56 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 56 V C 2.714 178.763 176.094 -0.075 0.000 1.049 56 V CA 2.635 64.868 62.300 -0.112 0.000 1.024 56 V CB -1.199 30.509 31.823 -0.193 0.000 0.648 56 V HN 0.801 nan 8.190 nan 0.000 0.447 57 N N 0.413 119.049 118.700 -0.106 0.000 2.188 57 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 57 N C 1.798 177.290 175.510 -0.030 0.000 1.018 57 N CA 1.579 54.581 53.050 -0.081 0.000 0.858 57 N CB -0.018 38.396 38.487 -0.122 0.000 0.989 57 N HN 0.332 nan 8.380 nan 0.000 0.426 58 V N 1.473 121.382 119.914 -0.008 0.000 2.490 58 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 58 V C 2.530 178.763 176.094 0.232 0.000 1.061 58 V CA 1.764 64.128 62.300 0.106 0.000 1.064 58 V CB -0.770 31.134 31.823 0.135 0.000 0.670 58 V HN 0.442 nan 8.190 nan 0.000 0.461 59 A N -0.706 122.186 122.820 0.121 0.000 1.898 59 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 59 A C 2.120 179.786 177.584 0.135 0.000 1.183 59 A CA 1.324 53.437 52.037 0.125 0.000 0.622 59 A CB -0.398 18.620 19.000 0.030 0.000 0.824 59 A HN 0.571 nan 8.150 nan 0.000 0.444 60 E N -0.531 119.713 120.200 0.072 0.000 2.130 60 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 60 E C 1.954 178.586 176.600 0.054 0.000 0.998 60 E CA 0.966 57.396 56.400 0.051 0.000 0.806 60 E CB -0.279 29.428 29.700 0.011 0.000 0.738 60 E HN 0.624 nan 8.360 nan 0.000 0.459 61 G N -0.438 108.389 108.800 0.045 0.000 2.494 61 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 61 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 61 G C 1.146 175.975 174.900 -0.119 0.000 1.140 61 G CA -0.029 45.036 45.100 -0.058 0.000 0.801 61 G HN 0.123 nan 8.290 nan 0.000 0.536 62 F N 0.532 120.512 119.950 0.051 0.000 2.234 62 F HA 0.210 4.737 4.527 -0.000 0.000 0.296 62 F C 2.505 178.372 175.800 0.111 0.000 1.089 62 F CA 0.398 58.444 58.000 0.078 0.000 1.343 62 F CB -0.145 38.906 39.000 0.086 0.000 1.040 62 F HN -0.003 nan 8.300 nan 0.000 0.498 63 L N -0.202 121.183 121.223 0.270 0.000 2.012 63 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 63 L C 2.703 179.671 176.870 0.164 0.000 1.073 63 L CA 1.299 56.282 54.840 0.239 0.000 0.748 63 L CB -1.047 41.097 42.059 0.142 0.000 0.891 63 L HN 0.130 nan 8.230 nan 0.000 0.431 64 A N -0.299 122.573 122.820 0.087 0.000 2.131 64 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 64 A C 1.849 179.447 177.584 0.024 0.000 1.158 64 A CA 1.787 53.848 52.037 0.041 0.000 0.665 64 A CB -0.654 18.349 19.000 0.004 0.000 0.795 64 A HN 0.403 nan 8.150 nan 0.000 0.460 65 V N -4.699 115.231 119.914 0.027 0.000 3.276 65 V HA 0.378 4.498 4.120 -0.000 0.000 0.319 65 V C 0.119 176.228 176.094 0.025 0.000 1.427 65 V CA 0.214 62.516 62.300 0.004 0.000 1.102 65 V CB -0.291 31.505 31.823 -0.045 0.000 1.020 65 V HN 0.140 nan 8.190 nan 0.000 0.456 66 T N 0.935 115.519 114.554 0.049 0.000 2.952 66 T HA 0.375 4.725 4.350 -0.000 0.000 0.305 66 T C -0.926 173.679 174.700 -0.158 0.000 1.064 66 T CA -0.260 61.826 62.100 -0.024 0.000 1.008 66 T CB 2.158 71.076 68.868 0.083 0.000 1.078 66 T HN 0.214 nan 8.240 nan 0.000 0.459 67 Q N 2.676 122.320 119.800 -0.260 0.000 2.271 67 Q HA 0.258 4.598 4.340 -0.000 0.000 0.273 67 Q C -0.757 174.946 176.000 -0.495 0.000 1.051 67 Q CA 0.802 56.456 55.803 -0.249 0.000 0.901 67 Q CB 0.164 28.814 28.738 -0.148 0.000 1.174 67 Q HN 0.714 nan 8.270 nan 0.000 0.385 68 H N -0.068 119.025 119.070 0.040 0.000 3.012 68 H HA 0.260 4.816 4.556 -0.000 0.000 0.367 68 H C -0.905 174.444 175.328 0.034 0.000 1.211 68 H CA -0.940 55.132 56.048 0.040 0.000 1.139 68 H CB 1.134 30.925 29.762 0.048 0.000 1.838 68 H HN 0.409 nan 8.280 nan 0.000 0.550 69 D N 1.066 121.563 120.400 0.162 0.000 2.423 69 D HA -0.059 4.581 4.640 -0.000 0.000 0.238 69 D C 1.286 177.649 176.300 0.105 0.000 1.142 69 D CA 0.140 54.201 54.000 0.102 0.000 0.884 69 D CB 0.907 41.751 40.800 0.074 0.000 1.199 69 D HN 0.669 nan 8.370 nan 0.000 0.438 70 E N 1.732 121.977 120.200 0.075 0.000 2.114 70 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 70 E C 1.756 178.388 176.600 0.055 0.000 1.008 70 E CA 1.893 58.332 56.400 0.064 0.000 0.810 70 E CB -0.211 29.518 29.700 0.048 0.000 0.739 70 E HN 0.529 nan 8.360 nan 0.000 0.456 71 A N -0.766 122.083 122.820 0.048 0.000 1.933 71 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 71 A C 2.426 180.032 177.584 0.038 0.000 1.175 71 A CA 2.087 54.147 52.037 0.038 0.000 0.628 71 A CB -0.909 18.109 19.000 0.031 0.000 0.814 71 A HN 0.358 nan 8.150 nan 0.000 0.444 72 T N 0.166 114.749 114.554 0.048 0.000 2.821 72 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 72 T C 1.859 176.529 174.700 -0.049 0.000 1.046 72 T CA 1.568 63.680 62.100 0.021 0.000 1.139 72 T CB -0.190 68.724 68.868 0.076 0.000 0.871 72 T HN 0.573 nan 8.240 nan 0.000 0.454 73 K N 1.276 121.668 120.400 -0.013 0.000 2.020 73 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 73 K C 2.387 178.993 176.600 0.010 0.000 1.050 73 K CA 1.558 57.831 56.287 -0.022 0.000 0.929 73 K CB -0.210 32.320 32.500 0.049 0.000 0.714 73 K HN 0.463 nan 8.250 nan 0.000 0.443 74 E N 0.471 120.693 120.200 0.038 0.000 2.077 74 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 74 E C 2.257 178.911 176.600 0.090 0.000 0.989 74 E CA 0.815 57.252 56.400 0.062 0.000 0.800 74 E CB -0.058 29.674 29.700 0.052 0.000 0.746 74 E HN 0.219 nan 8.360 nan 0.000 0.452 75 R N 0.913 121.455 120.500 0.069 0.000 2.081 75 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 75 R C 2.289 178.672 176.300 0.139 0.000 1.131 75 R CA 1.196 57.358 56.100 0.104 0.000 0.960 75 R CB -0.206 30.139 30.300 0.075 0.000 0.856 75 R HN 0.167 nan 8.270 nan 0.000 0.436 76 I N 0.728 121.332 120.570 0.057 0.000 2.252 76 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 76 I C 2.044 178.194 176.117 0.054 0.000 1.102 76 I CA 0.650 61.962 61.300 0.020 0.000 1.385 76 I CB -0.167 37.773 38.000 -0.101 0.000 1.064 76 I HN 0.190 nan 8.210 nan 0.000 0.414 77 L N 0.054 121.318 121.223 0.069 0.000 2.046 77 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 77 L C 2.574 179.522 176.870 0.130 0.000 1.077 77 L CA 1.896 56.788 54.840 0.087 0.000 0.747 77 L CB -1.427 40.682 42.059 0.084 0.000 0.896 77 L HN 0.340 nan 8.230 nan 0.000 0.432 78 H N -0.294 118.826 119.070 0.083 0.000 2.326 78 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 78 H C 1.609 177.019 175.328 0.137 0.000 1.081 78 H CA 1.750 57.852 56.048 0.091 0.000 1.334 78 H CB 0.321 30.125 29.762 0.070 0.000 1.385 78 H HN 0.292 nan 8.280 nan 0.000 0.504 79 D N 0.631 121.229 120.400 0.330 0.000 2.104 79 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 79 D C 2.281 178.720 176.300 0.231 0.000 0.994 79 D CA 1.305 55.550 54.000 0.408 0.000 0.830 79 D CB -0.606 40.366 40.800 0.287 0.000 0.959 79 D HN 0.452 nan 8.370 nan 0.000 0.452 80 A N 0.501 123.386 122.820 0.108 0.000 1.873 80 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 80 A C 2.589 180.260 177.584 0.145 0.000 1.193 80 A CA 1.808 53.888 52.037 0.072 0.000 0.629 80 A CB -1.128 17.895 19.000 0.038 0.000 0.826 80 A HN 0.392 nan 8.150 nan 0.000 0.447 81 C N -1.436 117.956 119.300 0.153 0.000 2.429 81 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 81 C C 2.771 177.912 174.990 0.252 0.000 1.262 81 C CA 1.033 60.224 59.018 0.288 0.000 1.733 81 C CB -1.247 26.582 27.740 0.147 0.000 2.010 81 C HN 0.468 nan 8.230 nan 0.000 0.483 82 V N 1.149 121.096 119.914 0.056 0.000 2.427 82 V HA -0.065 4.055 4.120 -0.000 0.000 0.248 82 V C 2.633 178.845 176.094 0.196 0.000 1.051 82 V CA 2.329 64.606 62.300 -0.038 0.000 1.048 82 V CB -1.400 30.221 31.823 -0.337 0.000 0.666 82 V HN 0.653 nan 8.190 nan 0.000 0.456 83 G N 0.092 109.113 108.800 0.368 0.000 2.408 83 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 83 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 83 G C 1.640 176.718 174.900 0.295 0.000 1.150 83 G CA 0.880 46.201 45.100 0.370 0.000 0.776 83 G HN 0.568 nan 8.290 nan 0.000 0.542 84 G N 0.001 108.955 108.800 0.256 0.000 2.440 84 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.218 84 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.218 84 G C 0.814 175.867 174.900 0.254 0.000 1.154 84 G CA 0.107 45.335 45.100 0.213 0.000 0.767 84 G HN 0.413 nan 8.290 nan 0.000 0.552 88 E N 1.449 121.937 120.200 0.480 0.000 2.150 88 E HA -0.067 4.282 4.350 -0.000 0.000 0.193 88 E C 1.857 178.836 176.600 0.631 0.000 0.985 88 E CA 1.573 58.277 56.400 0.507 0.000 0.814 88 E CB -0.050 29.928 29.700 0.463 0.000 0.752 88 E HN 0.405 nan 8.360 nan 0.000 0.466 89 F N 0.535 120.773 119.950 0.480 0.000 2.234 89 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 89 F C 2.255 178.277 175.800 0.369 0.000 1.087 89 F CA 0.430 58.685 58.000 0.425 0.000 1.340 89 F CB -0.457 38.793 39.000 0.417 0.000 1.031 89 F HN 0.031 nan 8.300 nan 0.000 0.500 90 L N 0.062 121.646 121.223 0.602 0.000 2.056 90 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 90 L C 2.436 179.547 176.870 0.402 0.000 1.078 90 L CA 1.679 56.807 54.840 0.479 0.000 0.749 90 L CB -0.957 41.418 42.059 0.525 0.000 0.901 90 L HN 0.203 nan 8.230 nan 0.000 0.433 91 Q N -0.564 119.500 119.800 0.439 0.000 2.045 91 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 91 Q C 2.190 178.358 176.000 0.280 0.000 0.991 91 Q CA 2.391 58.442 55.803 0.414 0.000 0.851 91 Q CB -0.354 28.635 28.738 0.419 0.000 0.911 91 Q HN 0.624 nan 8.270 nan 0.000 0.418 92 A N 0.065 123.024 122.820 0.231 0.000 1.927 92 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 92 A C 1.851 179.477 177.584 0.070 0.000 1.185 92 A CA 2.157 54.262 52.037 0.113 0.000 0.639 92 A CB -1.251 17.767 19.000 0.031 0.000 0.820 92 A HN 0.776 nan 8.150 nan 0.000 0.451 93 H N -2.222 116.835 119.070 -0.021 0.000 2.321 93 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 93 H C 1.787 176.971 175.328 -0.240 0.000 1.087 93 H CA 2.240 58.189 56.048 -0.165 0.000 1.319 93 H CB -0.389 29.224 29.762 -0.248 0.000 1.379 93 H HN 0.502 nan 8.280 nan 0.000 0.501 94 Y N 0.365 120.611 120.300 -0.091 0.000 2.181 94 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 94 Y C 2.623 178.457 175.900 -0.110 0.000 1.146 94 Y CA 1.524 59.509 58.100 -0.192 0.000 1.164 94 Y CB -0.417 37.911 38.460 -0.220 0.000 0.982 94 Y HN 0.219 nan 8.280 nan 0.000 0.515 95 L N -1.646 119.641 121.223 0.107 0.000 2.056 95 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 95 L C 2.300 179.210 176.870 0.067 0.000 1.078 95 L CA 0.710 55.617 54.840 0.112 0.000 0.749 95 L CB -0.918 41.221 42.059 0.134 0.000 0.901 95 L HN 0.064 nan 8.230 nan 0.000 0.433 96 V N -0.020 119.906 119.914 0.020 0.000 2.255 96 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 96 V C 2.625 178.718 176.094 -0.001 0.000 1.051 96 V CA 1.783 64.115 62.300 0.052 0.000 1.018 96 V CB -0.424 31.413 31.823 0.024 0.000 0.641 96 V HN 0.440 nan 8.190 nan 0.000 0.445 97 E N -0.118 120.010 120.200 -0.121 0.000 2.072 97 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 97 E C 1.976 178.528 176.600 -0.079 0.000 0.985 97 E CA 1.722 58.041 56.400 -0.135 0.000 0.801 97 E CB -0.522 29.033 29.700 -0.243 0.000 0.750 97 E HN 0.800 nan 8.360 nan 0.000 0.452 98 D N 0.681 121.066 120.400 -0.024 0.000 2.144 98 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 98 D C 1.385 177.694 176.300 0.013 0.000 0.984 98 D CA 1.130 55.143 54.000 0.021 0.000 0.834 98 D CB 0.134 40.984 40.800 0.083 0.000 0.955 98 D HN -0.064 nan 8.370 nan 0.000 0.465 99 D N -0.091 120.332 120.400 0.037 0.000 2.178 99 D HA -0.045 4.595 4.640 -0.000 0.000 0.201 99 D C 1.067 177.296 176.300 -0.117 0.000 0.980 99 D CA 0.387 54.436 54.000 0.082 0.000 0.842 99 D CB -0.025 40.917 40.800 0.237 0.000 0.948 99 D HN 0.378 nan 8.370 nan 0.000 0.472 103 G N 1.509 110.326 108.800 0.027 0.000 2.176 103 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 103 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 103 G C 0.359 175.358 174.900 0.165 0.000 1.024 103 G CA 0.696 45.850 45.100 0.090 0.000 0.755 103 G HN 0.310 nan 8.290 nan 0.000 0.507 104 S N -1.185 114.637 115.700 0.204 0.000 2.614 104 S HA 0.698 5.168 4.470 -0.000 0.000 0.265 104 S C 0.909 175.633 174.600 0.208 0.000 1.303 104 S CA -0.064 58.248 58.200 0.186 0.000 1.000 104 S CB 2.020 65.320 63.200 0.167 0.000 0.935 104 S HN 1.501 nan 8.310 nan 0.000 0.551 108 R N 0.855 121.382 120.500 0.045 0.000 3.627 108 R HA -0.271 4.069 4.340 -0.000 0.000 0.281 108 R C 0.724 177.045 176.300 0.034 0.000 1.140 108 R CA 1.235 57.347 56.100 0.021 0.000 0.761 108 R CB -1.814 28.496 30.300 0.016 0.000 1.181 108 R HN 1.180 nan 8.270 nan 0.000 0.472 109 G N -0.687 108.133 108.800 0.034 0.000 2.179 109 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 109 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 109 G C 0.197 175.122 174.900 0.040 0.000 0.977 109 G CA 1.042 46.158 45.100 0.028 0.000 0.641 109 G HN 0.422 nan 8.290 nan 0.000 0.533 110 K N 0.468 120.916 120.400 0.081 0.000 2.306 110 K HA 0.603 4.923 4.320 -0.000 0.000 0.236 110 K C -2.551 174.114 176.600 0.108 0.000 1.013 110 K CA -2.274 54.075 56.287 0.103 0.000 0.857 110 K CB 1.671 34.315 32.500 0.240 0.000 1.214 110 K HN -0.064 nan 8.250 nan 0.000 0.449 111 P HA 0.048 nan 4.420 nan 0.000 0.269 111 P C -0.465 176.979 177.300 0.239 0.000 1.209 111 P CA -0.438 62.684 63.100 0.038 0.000 0.776 111 P CB 0.277 31.882 31.700 -0.158 0.000 0.876 112 C N 2.538 121.922 119.300 0.140 0.000 2.674 112 C HA -0.111 4.349 4.460 -0.000 0.000 0.405 112 C C 2.146 177.313 174.990 0.295 0.000 1.285 112 C CA -0.215 58.938 59.018 0.225 0.000 1.845 112 C CB -0.953 26.928 27.740 0.235 0.000 2.689 112 C HN 0.757 nan 8.230 nan 0.000 0.643 113 W N 1.798 123.193 121.300 0.158 0.000 2.338 113 W HA -0.177 4.483 4.660 -0.000 0.000 0.304 113 W C 2.098 178.695 176.519 0.131 0.000 1.212 113 W CA 2.137 59.497 57.345 0.026 0.000 1.264 113 W CB -0.459 28.967 29.460 -0.057 0.000 1.142 113 W HN 1.002 nan 8.180 nan 0.000 0.512 114 Y N 0.985 121.265 120.300 -0.033 0.000 2.497 114 Y HA 0.030 4.580 4.550 -0.000 0.000 0.292 114 Y C 1.831 177.672 175.900 -0.098 0.000 1.137 114 Y CA 1.174 59.208 58.100 -0.109 0.000 1.285 114 Y CB -1.215 37.253 38.460 0.012 0.000 0.991 114 Y HN -0.141 nan 8.280 nan 0.000 0.556 115 R N -0.509 119.660 120.500 -0.551 0.000 2.427 115 R HA 0.125 4.465 4.340 -0.000 0.000 0.262 115 R C -0.708 175.462 176.300 -0.217 0.000 0.943 115 R CA -0.372 55.448 56.100 -0.467 0.000 1.081 115 R CB -0.242 29.733 30.300 -0.541 0.000 1.166 115 R HN 0.156 nan 8.270 nan 0.000 0.534 116 F N 2.764 122.452 119.950 -0.436 0.000 2.538 116 F HA 0.117 4.644 4.527 -0.000 0.000 0.371 116 F C -1.056 174.572 175.800 -0.286 0.000 1.087 116 F CA -2.002 55.765 58.000 -0.388 0.000 1.250 116 F CB 0.795 39.410 39.000 -0.641 0.000 1.110 116 F HN -0.130 nan 8.300 nan 0.000 0.570 117 P HA -0.141 nan 4.420 nan 0.000 0.217 117 P C 1.130 178.391 177.300 -0.065 0.000 1.151 117 P CA 1.586 64.610 63.100 -0.126 0.000 0.849 117 P CB 0.156 31.777 31.700 -0.132 0.000 0.787 118 G N -1.680 107.104 108.800 -0.027 0.000 3.523 118 G HA2 0.182 4.142 3.960 -0.000 0.000 0.270 118 G HA3 0.182 4.142 3.960 -0.000 0.000 0.270 118 G C 1.022 175.942 174.900 0.034 0.000 1.134 118 G CA -0.093 45.018 45.100 0.018 0.000 0.825 118 G HN 0.130 nan 8.290 nan 0.000 0.534 119 V N -0.415 119.458 119.914 -0.068 0.000 2.581 119 V HA 0.185 4.305 4.120 -0.000 0.000 0.240 119 V C 1.291 177.370 176.094 -0.025 0.000 1.054 119 V CA 1.588 63.818 62.300 -0.118 0.000 1.076 119 V CB -0.116 31.350 31.823 -0.595 0.000 0.748 119 V HN 0.612 nan 8.190 nan 0.000 0.474 120 T N -0.700 113.834 114.554 -0.034 0.000 0.542 120 T HA -0.239 4.111 4.350 -0.000 0.000 0.774 120 T C 0.730 175.472 174.700 0.069 0.000 0.992 120 T CA 0.652 62.765 62.100 0.022 0.000 4.076 120 T CB -0.760 68.125 68.868 0.028 0.000 2.303 120 T HN 0.447 nan 8.240 nan 0.000 0.398 121 T N 3.871 118.493 114.554 0.112 0.000 2.803 121 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 121 T C 2.026 176.782 174.700 0.093 0.000 1.052 121 T CA 2.070 64.260 62.100 0.150 0.000 1.136 121 T CB -0.200 68.752 68.868 0.140 0.000 0.864 121 T HN 0.824 nan 8.240 nan 0.000 0.467 122 Q N 0.655 120.497 119.800 0.069 0.000 2.137 122 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 122 Q C 2.410 178.449 176.000 0.064 0.000 0.960 122 Q CA 1.759 57.592 55.803 0.051 0.000 0.847 122 Q CB -0.771 27.986 28.738 0.032 0.000 0.915 122 Q HN 0.679 nan 8.270 nan 0.000 0.448 123 C N 0.773 120.125 119.300 0.088 0.000 2.450 123 C HA 0.329 4.789 4.460 -0.000 0.000 0.279 123 C C 2.919 178.032 174.990 0.205 0.000 1.335 123 C CA 0.163 59.257 59.018 0.126 0.000 1.749 123 C CB -1.297 26.525 27.740 0.136 0.000 1.963 123 C HN 0.617 nan 8.230 nan 0.000 0.501 124 A N 1.618 124.573 122.820 0.224 0.000 1.917 124 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 124 A C 2.078 179.777 177.584 0.192 0.000 1.182 124 A CA 1.972 54.194 52.037 0.309 0.000 0.633 124 A CB -0.682 18.493 19.000 0.292 0.000 0.819 124 A HN 0.611 nan 8.150 nan 0.000 0.448 125 I N -0.471 120.162 120.570 0.105 0.000 2.163 125 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 125 I C 2.381 178.529 176.117 0.052 0.000 1.085 125 I CA 1.919 63.249 61.300 0.051 0.000 1.347 125 I CB -0.353 37.662 38.000 0.024 0.000 1.044 125 I HN 0.434 nan 8.210 nan 0.000 0.408 126 N N 0.318 119.051 118.700 0.056 0.000 2.331 126 N HA -0.172 4.568 4.740 -0.000 0.000 0.180 126 N C 1.388 176.901 175.510 0.004 0.000 1.019 126 N CA 1.069 54.133 53.050 0.023 0.000 0.881 126 N CB 0.044 38.539 38.487 0.014 0.000 0.972 126 N HN 0.232 nan 8.380 nan 0.000 0.435 127 D N -0.831 119.613 120.400 0.073 0.000 2.149 127 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 127 D C 1.862 178.118 176.300 -0.073 0.000 0.972 127 D CA 1.073 55.081 54.000 0.014 0.000 0.835 127 D CB -0.691 40.217 40.800 0.181 0.000 0.966 127 D HN 0.406 nan 8.370 nan 0.000 0.476 128 G N 0.944 109.752 108.800 0.014 0.000 2.422 128 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 128 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 128 G C 1.778 176.775 174.900 0.162 0.000 1.146 128 G CA 0.262 45.383 45.100 0.034 0.000 0.769 128 G HN 0.261 nan 8.290 nan 0.000 0.547 129 I N 0.283 120.890 120.570 0.062 0.000 2.406 129 I HA -0.012 4.158 4.170 -0.000 0.000 0.249 129 I C 2.544 178.562 176.117 -0.164 0.000 1.122 129 I CA 0.381 61.681 61.300 0.001 0.000 1.431 129 I CB -0.090 37.907 38.000 -0.005 0.000 1.087 129 I HN 0.116 nan 8.210 nan 0.000 0.424 130 I N 0.568 120.981 120.570 -0.261 0.000 2.248 130 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 130 I C 2.409 178.144 176.117 -0.636 0.000 1.107 130 I CA 1.501 62.474 61.300 -0.545 0.000 1.373 130 I CB -0.249 37.327 38.000 -0.707 0.000 1.055 130 I HN 0.222 nan 8.210 nan 0.000 0.418 131 L N 0.396 121.411 121.223 -0.347 0.000 2.012 131 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 131 L C 2.641 179.589 176.870 0.130 0.000 1.073 131 L CA 1.607 56.438 54.840 -0.015 0.000 0.748 131 L CB -0.571 41.523 42.059 0.059 0.000 0.891 131 L HN 0.186 nan 8.230 nan 0.000 0.431 132 K N -0.392 119.952 120.400 -0.094 0.000 2.026 132 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 132 K C 2.314 178.913 176.600 -0.002 0.000 1.048 132 K CA 1.756 57.963 56.287 -0.134 0.000 0.929 132 K CB -0.048 32.120 32.500 -0.554 0.000 0.713 132 K HN 0.127 nan 8.250 nan 0.000 0.439 133 S N 0.303 115.951 115.700 -0.087 0.000 2.372 133 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 133 S C 1.476 176.137 174.600 0.101 0.000 1.044 133 S CA 1.461 59.633 58.200 -0.046 0.000 1.050 133 S CB -0.377 62.726 63.200 -0.162 0.000 0.901 133 S HN 0.416 nan 8.310 nan 0.000 0.447 134 W N 1.950 123.295 121.300 0.075 0.000 2.321 134 W HA -0.170 4.489 4.660 -0.000 0.000 0.306 134 W C 2.932 179.481 176.519 0.049 0.000 1.217 134 W CA 1.748 59.153 57.345 0.101 0.000 1.257 134 W CB -1.943 27.677 29.460 0.266 0.000 1.145 134 W HN 0.531 nan 8.180 nan 0.000 0.509 135 T N -1.300 113.429 114.554 0.291 0.000 2.720 135 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 135 T C 1.631 176.319 174.700 -0.020 0.000 1.037 135 T CA 1.632 63.777 62.100 0.075 0.000 1.144 135 T CB -0.487 68.412 68.868 0.052 0.000 0.864 135 T HN 0.059 nan 8.240 nan 0.000 0.444 136 Q N 0.760 120.597 119.800 0.063 0.000 2.172 136 Q HA 0.277 4.617 4.340 -0.000 0.000 0.200 136 Q C 1.562 177.737 176.000 0.292 0.000 0.964 136 Q CA 0.337 56.228 55.803 0.146 0.000 0.855 136 Q CB -0.432 28.431 28.738 0.208 0.000 0.918 136 Q HN 0.603 nan 8.270 nan 0.000 0.444 140 W N 0.601 121.909 121.300 0.012 0.000 2.388 140 W HA 0.028 4.688 4.660 -0.000 0.000 0.294 140 W C 2.164 178.650 176.519 -0.056 0.000 1.212 140 W CA 1.863 59.213 57.345 0.009 0.000 1.271 140 W CB -0.234 29.246 29.460 0.033 0.000 1.126 140 W HN 0.755 nan 8.180 nan 0.000 0.535 141 H N -2.259 116.809 119.070 -0.003 0.000 2.363 141 H HA -0.142 4.414 4.556 -0.000 0.000 0.301 141 H C 1.643 176.672 175.328 -0.499 0.000 1.074 141 H CA 2.148 58.010 56.048 -0.309 0.000 1.354 141 H CB -0.430 28.934 29.762 -0.664 0.000 1.397 141 H HN 0.161 nan 8.280 nan 0.000 0.516 142 Y N -1.537 118.549 120.300 -0.356 0.000 2.448 142 Y HA 0.097 4.647 4.550 -0.000 0.000 0.289 142 Y C 0.902 176.621 175.900 -0.301 0.000 1.114 142 Y CA 0.419 58.231 58.100 -0.481 0.000 1.235 142 Y CB 0.392 38.418 38.460 -0.724 0.000 1.045 142 Y HN 0.150 nan 8.280 nan 0.000 0.554 143 F N -1.475 118.486 119.950 0.019 0.000 2.708 143 F HA 0.358 4.885 4.527 -0.000 0.000 0.300 143 F C 1.828 177.506 175.800 -0.204 0.000 1.118 143 F CA -0.283 57.663 58.000 -0.090 0.000 1.307 143 F CB 0.110 39.079 39.000 -0.051 0.000 0.986 143 F HN -0.021 nan 8.300 nan 0.000 0.522 144 A N 1.119 123.928 122.820 -0.018 0.000 1.892 144 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 144 A C 1.669 179.224 177.584 -0.049 0.000 1.188 144 A CA 2.482 54.513 52.037 -0.011 0.000 0.631 144 A CB -0.700 18.295 19.000 -0.008 0.000 0.822 144 A HN 0.512 nan 8.150 nan 0.000 0.447 145 D N -1.463 118.891 120.400 -0.076 0.000 2.342 145 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 145 D C 0.392 176.579 176.300 -0.188 0.000 1.101 145 D CA -0.361 53.578 54.000 -0.101 0.000 0.837 145 D CB -0.012 40.744 40.800 -0.075 0.000 0.938 145 D HN 0.159 nan 8.370 nan 0.000 0.508 146 R N 1.349 121.667 120.500 -0.304 0.000 2.390 146 R HA 0.201 4.541 4.340 -0.000 0.000 0.291 146 R C -1.574 174.327 176.300 -0.666 0.000 1.070 146 R CA -1.529 54.195 56.100 -0.625 0.000 1.014 146 R CB 0.310 29.887 30.300 -1.205 0.000 1.007 146 R HN 0.066 nan 8.270 nan 0.000 0.466 147 P HA -0.108 nan 4.420 nan 0.000 0.225 147 P C 0.666 177.770 177.300 -0.328 0.000 1.148 147 P CA 1.129 64.029 63.100 -0.334 0.000 0.779 147 P CB -0.026 31.569 31.700 -0.175 0.000 0.780 148 F N -2.295 117.517 119.950 -0.229 0.000 2.765 148 F HA 0.267 4.794 4.527 -0.000 0.000 0.302 148 F C 1.741 177.318 175.800 -0.372 0.000 1.111 148 F CA -0.719 57.068 58.000 -0.356 0.000 1.359 148 F CB -1.595 37.178 39.000 -0.378 0.000 1.097 148 F HN -0.275 nan 8.300 nan 0.000 0.577 149 L N 1.450 122.454 121.223 -0.364 0.000 2.013 149 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 149 L C 2.261 179.001 176.870 -0.216 0.000 1.073 149 L CA 1.958 56.636 54.840 -0.270 0.000 0.753 149 L CB -0.742 41.108 42.059 -0.348 0.000 0.890 149 L HN 0.127 nan 8.230 nan 0.000 0.432 150 K N -0.659 119.628 120.400 -0.189 0.000 2.025 150 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 150 K C 1.826 178.358 176.600 -0.114 0.000 1.049 150 K CA 1.598 57.815 56.287 -0.118 0.000 0.933 150 K CB -0.310 32.144 32.500 -0.077 0.000 0.714 150 K HN 0.373 nan 8.250 nan 0.000 0.438 151 D N 0.981 121.244 120.400 -0.228 0.000 2.178 151 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 151 D C 1.864 178.025 176.300 -0.233 0.000 0.980 151 D CA 0.803 54.610 54.000 -0.321 0.000 0.842 151 D CB -0.046 40.314 40.800 -0.734 0.000 0.948 151 D HN 0.138 nan 8.370 nan 0.000 0.472 152 L N 0.186 121.271 121.223 -0.230 0.000 2.044 152 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 152 L C 2.328 179.340 176.870 0.236 0.000 1.075 152 L CA 0.741 55.650 54.840 0.115 0.000 0.747 152 L CB -0.097 42.049 42.059 0.144 0.000 0.903 152 L HN -0.036 nan 8.230 nan 0.000 0.435 153 L N -0.725 120.556 121.223 0.097 0.000 2.083 153 L HA -0.277 4.063 4.340 -0.000 0.000 0.209 153 L C 2.824 179.829 176.870 0.224 0.000 1.083 153 L CA 1.258 56.178 54.840 0.134 0.000 0.752 153 L CB -0.525 41.531 42.059 -0.005 0.000 0.899 153 L HN 0.553 nan 8.230 nan 0.000 0.433 154 C N -0.363 119.038 119.300 0.168 0.000 2.475 154 C HA -0.076 4.384 4.460 -0.000 0.000 0.279 154 C C 2.685 177.805 174.990 0.217 0.000 1.322 154 C CA 0.341 59.459 59.018 0.168 0.000 1.734 154 C CB -0.515 27.292 27.740 0.111 0.000 2.005 154 C HN 0.509 nan 8.230 nan 0.000 0.495 155 L N 0.183 121.572 121.223 0.277 0.000 2.056 155 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 155 L C 2.133 179.175 176.870 0.287 0.000 1.078 155 L CA 2.105 57.126 54.840 0.301 0.000 0.749 155 L CB -1.299 41.011 42.059 0.418 0.000 0.901 155 L HN 0.398 nan 8.230 nan 0.000 0.433 156 F N 0.458 120.544 119.950 0.226 0.000 2.115 156 F HA -0.357 4.170 4.527 -0.000 0.000 0.300 156 F C 2.639 178.559 175.800 0.199 0.000 1.092 156 F CA 2.262 60.393 58.000 0.218 0.000 1.245 156 F CB -0.307 38.817 39.000 0.207 0.000 0.995 156 F HN 0.433 nan 8.300 nan 0.000 0.481 157 Q N 0.706 120.723 119.800 0.362 0.000 2.079 157 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 157 Q C 1.928 178.037 176.000 0.181 0.000 0.974 157 Q CA 2.004 57.968 55.803 0.269 0.000 0.840 157 Q CB -0.477 28.394 28.738 0.221 0.000 0.898 157 Q HN 0.350 nan 8.270 nan 0.000 0.430 158 K N -0.517 119.978 120.400 0.158 0.000 2.097 158 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 158 K C 1.992 178.631 176.600 0.066 0.000 1.050 158 K CA 1.220 57.587 56.287 0.133 0.000 0.938 158 K CB -0.112 32.464 32.500 0.126 0.000 0.718 158 K HN 0.070 nan 8.250 nan 0.000 0.442 159 V N 1.451 121.399 119.914 0.057 0.000 2.407 159 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 159 V C 1.875 177.974 176.094 0.009 0.000 1.055 159 V CA 2.137 64.455 62.300 0.030 0.000 1.049 159 V CB -0.397 31.464 31.823 0.064 0.000 0.662 159 V HN 0.400 nan 8.190 nan 0.000 0.455 160 D N -1.206 119.213 120.400 0.031 0.000 2.103 160 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 160 D C 2.043 178.454 176.300 0.184 0.000 0.978 160 D CA 1.083 55.156 54.000 0.122 0.000 0.829 160 D CB -0.218 40.687 40.800 0.175 0.000 0.981 160 D HN 0.413 nan 8.370 nan 0.000 0.464 161 Y N 1.371 121.687 120.300 0.027 0.000 2.081 161 Y HA -0.238 4.312 4.550 -0.000 0.000 0.280 161 Y C 2.272 178.118 175.900 -0.090 0.000 1.163 161 Y CA 1.992 60.082 58.100 -0.016 0.000 1.135 161 Y CB -1.077 37.366 38.460 -0.028 0.000 0.970 161 Y HN 0.055 nan 8.280 nan 0.000 0.498 162 A N -0.979 121.716 122.820 -0.209 0.000 1.958 162 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 162 A C 2.257 179.728 177.584 -0.188 0.000 1.178 162 A CA 2.630 54.456 52.037 -0.352 0.000 0.642 162 A CB -1.332 17.247 19.000 -0.702 0.000 0.816 162 A HN 0.565 nan 8.150 nan 0.000 0.453 163 T N -0.238 114.233 114.554 -0.137 0.000 2.851 163 T HA 0.135 4.485 4.350 -0.000 0.000 0.262 163 T C 2.290 176.857 174.700 -0.221 0.000 1.043 163 T CA 1.288 63.262 62.100 -0.210 0.000 1.140 163 T CB -0.442 68.095 68.868 -0.552 0.000 0.872 163 T HN 0.619 nan 8.240 nan 0.000 0.446 164 A N 1.293 124.056 122.820 -0.095 0.000 1.883 164 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 164 A C 2.573 180.042 177.584 -0.193 0.000 1.186 164 A CA 1.573 53.600 52.037 -0.016 0.000 0.624 164 A CB -1.200 17.864 19.000 0.107 0.000 0.822 164 A HN 0.331 nan 8.150 nan 0.000 0.444 165 V N -0.034 119.640 119.914 -0.400 0.000 2.287 165 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 165 V C 2.831 178.508 176.094 -0.694 0.000 1.053 165 V CA 2.121 64.044 62.300 -0.629 0.000 1.027 165 V CB -1.542 29.758 31.823 -0.873 0.000 0.646 165 V HN 0.638 nan 8.190 nan 0.000 0.447 166 G N -0.717 107.863 108.800 -0.367 0.000 2.440 166 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 166 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 166 G C 1.005 175.860 174.900 -0.075 0.000 1.154 166 G CA 0.327 45.375 45.100 -0.086 0.000 0.767 166 G HN 0.465 nan 8.290 nan 0.000 0.552 170 D N 0.919 121.417 120.400 0.162 0.000 2.097 170 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 170 D C 1.860 178.220 176.300 0.101 0.000 0.984 170 D CA 1.505 55.577 54.000 0.120 0.000 0.826 170 D CB 0.139 40.998 40.800 0.098 0.000 0.973 170 D HN 0.130 nan 8.370 nan 0.000 0.460 171 V N -0.164 119.797 119.914 0.078 0.000 3.217 171 V HA -0.002 4.118 4.120 -0.000 0.000 0.264 171 V C 1.463 177.598 176.094 0.070 0.000 1.135 171 V CA 1.870 64.208 62.300 0.064 0.000 1.142 171 V CB -0.189 31.658 31.823 0.039 0.000 0.754 171 V HN 0.550 nan 8.190 nan 0.000 0.484 172 T N -2.461 112.143 114.554 0.084 0.000 3.266 172 T HA 0.278 4.628 4.350 -0.000 0.000 0.278 172 T C 0.576 175.337 174.700 0.102 0.000 1.010 172 T CA 0.280 62.431 62.100 0.084 0.000 0.909 172 T CB -0.012 68.904 68.868 0.080 0.000 1.122 172 T HN 0.471 nan 8.240 nan 0.000 0.536 176 D N 1.380 121.793 120.400 0.021 0.000 2.339 176 D HA 0.233 4.873 4.640 -0.000 0.000 0.256 176 D C 1.120 177.441 176.300 0.034 0.000 1.214 176 D CA 0.479 54.495 54.000 0.026 0.000 0.877 176 D CB 1.585 42.391 40.800 0.010 0.000 1.111 176 D HN 0.516 nan 8.370 nan 0.000 0.478 177 S N 2.915 118.640 115.700 0.042 0.000 2.390 177 S HA -0.268 4.202 4.470 -0.000 0.000 0.234 177 S C 1.668 176.286 174.600 0.030 0.000 1.063 177 S CA 1.546 59.768 58.200 0.037 0.000 1.108 177 S CB -0.234 62.985 63.200 0.033 0.000 0.975 177 S HN 0.671 nan 8.310 nan 0.000 0.442 178 N N 0.351 119.068 118.700 0.027 0.000 2.443 178 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 178 N C 1.375 176.897 175.510 0.021 0.000 1.037 178 N CA 1.059 54.123 53.050 0.023 0.000 0.896 178 N CB -0.134 38.365 38.487 0.021 0.000 0.959 178 N HN 0.266 nan 8.380 nan 0.000 0.442 179 K N 0.444 120.856 120.400 0.021 0.000 2.334 179 K HA 0.314 4.634 4.320 -0.000 0.000 0.195 179 K C 0.515 177.128 176.600 0.020 0.000 1.045 179 K CA -0.219 56.079 56.287 0.018 0.000 1.004 179 K CB 0.179 32.687 32.500 0.014 0.000 0.837 179 K HN 0.071 nan 8.250 nan 0.000 0.510 180 L N 2.747 123.985 121.223 0.026 0.000 2.791 180 L HA -0.085 4.255 4.340 -0.000 0.000 0.276 180 L C -0.759 176.126 176.870 0.025 0.000 1.136 180 L CA 0.439 55.296 54.840 0.029 0.000 1.008 180 L CB -0.356 41.725 42.059 0.037 0.000 1.348 180 L HN 0.203 nan 8.230 nan 0.000 0.476 181 D N 5.250 125.663 120.400 0.021 0.000 2.763 181 D HA 0.276 4.916 4.640 -0.000 0.000 0.235 181 D C -1.717 174.593 176.300 0.017 0.000 1.334 181 D CA -1.266 52.745 54.000 0.019 0.000 0.950 181 D CB 1.928 42.737 40.800 0.016 0.000 1.433 181 D HN 0.028 nan 8.370 nan 0.000 0.580 182 P HA -0.092 nan 4.420 nan 0.000 0.222 182 P C 0.873 178.181 177.300 0.012 0.000 1.147 182 P CA 0.648 63.757 63.100 0.015 0.000 0.790 182 P CB 0.578 32.288 31.700 0.015 0.000 0.780 183 E N -0.411 119.796 120.200 0.012 0.000 2.208 183 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 183 E C 0.310 176.916 176.600 0.010 0.000 0.988 183 E CA 0.492 56.898 56.400 0.011 0.000 0.828 183 E CB -0.062 29.644 29.700 0.011 0.000 0.763 183 E HN 0.032 nan 8.360 nan 0.000 0.478 184 V N 0.756 120.676 119.914 0.010 0.000 2.588 184 V HA 0.563 4.683 4.120 -0.000 0.000 0.304 184 V C -0.336 175.764 176.094 0.009 0.000 1.042 184 V CA -0.961 61.345 62.300 0.009 0.000 0.877 184 V CB 1.494 33.323 31.823 0.010 0.000 0.996 184 V HN 0.200 nan 8.190 nan 0.000 0.425 185 A N 3.606 126.431 122.820 0.008 0.000 2.567 185 A HA 0.203 4.523 4.320 -0.000 0.000 0.240 185 A C 0.258 177.846 177.584 0.007 0.000 1.053 185 A CA 0.333 52.374 52.037 0.007 0.000 0.755 185 A CB -0.084 18.919 19.000 0.005 0.000 0.978 185 A HN 0.868 nan 8.150 nan 0.000 0.507 186 Q N 2.449 122.253 119.800 0.007 0.000 2.571 186 Q HA 0.456 4.796 4.340 -0.000 0.000 0.222 186 Q C -1.953 174.049 176.000 0.004 0.000 1.167 186 Q CA -1.250 54.558 55.803 0.008 0.000 0.966 186 Q CB 0.060 28.805 28.738 0.012 0.000 1.274 186 Q HN 0.716 nan 8.270 nan 0.000 0.552 190 T N -0.070 114.370 114.554 -0.189 0.000 3.018 190 T HA 0.143 4.493 4.350 -0.000 0.000 0.246 190 T C 1.260 176.072 174.700 0.187 0.000 1.026 190 T CA 1.268 63.369 62.100 0.002 0.000 1.081 190 T CB -0.175 68.725 68.868 0.054 0.000 0.970 190 T HN 0.640 nan 8.240 nan 0.000 0.475 191 D N 0.761 121.222 120.400 0.101 0.000 2.249 191 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 191 D C 0.744 177.234 176.300 0.318 0.000 0.962 191 D CA 0.027 54.140 54.000 0.188 0.000 0.860 191 D CB -0.923 39.933 40.800 0.094 0.000 0.955 191 D HN 0.453 nan 8.370 nan 0.000 0.505 192 F N -0.851 119.054 119.950 -0.075 0.000 3.034 192 F HA -0.295 4.232 4.527 -0.000 0.000 0.286 192 F C 1.849 177.642 175.800 -0.012 0.000 0.804 192 F CA 0.095 57.965 58.000 -0.218 0.000 1.161 192 F CB -1.759 36.973 39.000 -0.447 0.000 1.317 192 F HN 0.164 nan 8.300 nan 0.000 0.453 193 A N -0.077 122.837 122.820 0.157 0.000 1.986 193 A HA -0.210 4.109 4.320 -0.000 0.000 0.220 193 A C 1.752 179.450 177.584 0.190 0.000 1.171 193 A CA 2.004 54.126 52.037 0.142 0.000 0.640 193 A CB -0.378 18.676 19.000 0.090 0.000 0.811 193 A HN 0.646 nan 8.150 nan 0.000 0.451 194 E N -1.402 118.959 120.200 0.268 0.000 2.335 194 E HA 0.133 4.483 4.350 -0.000 0.000 0.191 194 E C -0.997 175.845 176.600 0.404 0.000 1.077 194 E CA -0.414 56.148 56.400 0.270 0.000 1.010 194 E CB 0.004 29.823 29.700 0.199 0.000 1.141 194 E HN 0.531 nan 8.360 nan 0.000 0.452 195 F N 1.354 121.365 119.950 0.102 0.000 2.461 195 F HA 0.133 4.660 4.527 -0.000 0.000 0.321 195 F C 0.673 176.488 175.800 0.026 0.000 1.203 195 F CA -0.626 57.430 58.000 0.094 0.000 1.238 195 F CB 0.313 39.394 39.000 0.134 0.000 1.528 195 F HN -0.188 nan 8.300 nan 0.000 0.554 196 T N -2.193 112.433 114.554 0.120 0.000 2.940 196 T HA 0.437 4.787 4.350 -0.000 0.000 0.288 196 T C -1.978 172.754 174.700 0.053 0.000 1.033 196 T CA -2.421 59.717 62.100 0.063 0.000 1.033 196 T CB 2.385 71.291 68.868 0.063 0.000 1.079 196 T HN -0.094 nan 8.240 nan 0.000 0.496 197 P HA -0.098 nan 4.420 nan 0.000 0.216 197 P C 1.629 179.008 177.300 0.131 0.000 1.153 197 P CA 1.788 64.940 63.100 0.088 0.000 0.858 197 P CB -0.226 31.508 31.700 0.057 0.000 0.789 198 A N -0.904 121.963 122.820 0.077 0.000 1.873 198 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 198 A C 2.240 179.847 177.584 0.039 0.000 1.186 198 A CA 1.408 53.478 52.037 0.056 0.000 0.616 198 A CB -1.504 17.517 19.000 0.034 0.000 0.823 198 A HN 0.094 nan 8.150 nan 0.000 0.442 199 I N -2.008 118.583 120.570 0.035 0.000 2.202 199 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 199 I C 2.485 178.606 176.117 0.007 0.000 1.091 199 I CA 1.779 63.074 61.300 -0.008 0.000 1.368 199 I CB -0.539 37.457 38.000 -0.008 0.000 1.058 199 I HN 0.533 nan 8.210 nan 0.000 0.410 200 Y N 2.304 122.568 120.300 -0.060 0.000 2.081 200 Y HA -0.335 4.215 4.550 -0.000 0.000 0.280 200 Y C 2.540 178.455 175.900 0.025 0.000 1.163 200 Y CA 1.834 59.915 58.100 -0.033 0.000 1.135 200 Y CB -0.293 38.146 38.460 -0.034 0.000 0.970 200 Y HN -0.017 nan 8.280 nan 0.000 0.498 201 K N -0.253 120.135 120.400 -0.019 0.000 2.113 201 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 201 K C 2.397 178.926 176.600 -0.117 0.000 1.047 201 K CA 1.559 57.796 56.287 -0.083 0.000 0.928 201 K CB -0.268 32.253 32.500 0.035 0.000 0.716 201 K HN 0.288 nan 8.250 nan 0.000 0.446 202 R N 1.287 121.748 120.500 -0.064 0.000 2.092 202 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 202 R C 2.087 178.458 176.300 0.120 0.000 1.119 202 R CA 1.106 57.216 56.100 0.016 0.000 0.970 202 R CB -0.188 30.059 30.300 -0.088 0.000 0.864 202 R HN 0.182 nan 8.270 nan 0.000 0.440 203 I N 0.263 120.831 120.570 -0.003 0.000 2.315 203 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 203 I C 2.207 178.365 176.117 0.068 0.000 1.117 203 I CA 0.856 62.220 61.300 0.107 0.000 1.404 203 I CB -0.005 37.992 38.000 -0.004 0.000 1.071 203 I HN -0.008 nan 8.210 nan 0.000 0.419 204 V N 0.422 120.262 119.914 -0.123 0.000 2.426 204 V HA -0.192 3.928 4.120 -0.000 0.000 0.242 204 V C 2.447 178.515 176.094 -0.044 0.000 1.036 204 V CA 1.339 63.567 62.300 -0.121 0.000 1.044 204 V CB -0.463 31.169 31.823 -0.318 0.000 0.688 204 V HN 0.340 nan 8.190 nan 0.000 0.462 205 K N -0.582 119.737 120.400 -0.135 0.000 2.097 205 K HA -0.281 4.039 4.320 -0.000 0.000 0.214 205 K C 2.053 178.534 176.600 -0.200 0.000 1.052 205 K CA 2.578 58.675 56.287 -0.317 0.000 0.932 205 K CB -0.315 31.893 32.500 -0.486 0.000 0.716 205 K HN 0.565 nan 8.250 nan 0.000 0.455 206 Y N -0.033 120.391 120.300 0.208 0.000 2.343 206 Y HA -0.022 4.528 4.550 -0.000 0.000 0.294 206 Y C 2.259 178.270 175.900 0.185 0.000 1.122 206 Y CA 1.165 59.427 58.100 0.271 0.000 1.173 206 Y CB 0.131 38.679 38.460 0.148 0.000 1.077 206 Y HN 0.119 nan 8.280 nan 0.000 0.542 207 K N -1.037 119.515 120.400 0.254 0.000 2.288 207 K HA 0.009 4.329 4.320 -0.000 0.000 0.201 207 K C 0.907 177.656 176.600 0.248 0.000 1.048 207 K CA 1.872 58.253 56.287 0.157 0.000 0.956 207 K CB -0.127 32.443 32.500 0.115 0.000 0.746 207 K HN 0.082 nan 8.250 nan 0.000 0.461 208 T N -0.257 114.445 114.554 0.247 0.000 3.115 208 T HA -0.033 4.317 4.350 -0.000 0.000 0.256 208 T C 1.766 176.521 174.700 0.091 0.000 0.970 208 T CA 0.693 62.917 62.100 0.207 0.000 1.010 208 T CB 0.343 69.330 68.868 0.198 0.000 1.151 208 T HN 0.485 nan 8.240 nan 0.000 0.479 209 T N 0.617 115.228 114.554 0.095 0.000 2.904 209 T HA 0.058 4.408 4.350 -0.000 0.000 0.267 209 T C 1.656 176.370 174.700 0.023 0.000 1.059 209 T CA 0.698 62.823 62.100 0.041 0.000 1.137 209 T CB -0.757 68.070 68.868 -0.068 0.000 0.879 209 T HN 0.203 nan 8.240 nan 0.000 0.467 210 F N 1.785 121.810 119.950 0.126 0.000 2.051 210 F HA -0.014 4.513 4.527 -0.000 0.000 0.296 210 F C 2.452 178.320 175.800 0.113 0.000 1.122 210 F CA 1.733 59.823 58.000 0.151 0.000 1.201 210 F CB -0.866 38.224 39.000 0.150 0.000 0.978 210 F HN 0.356 nan 8.300 nan 0.000 0.472 211 Y N -1.139 119.273 120.300 0.188 0.000 2.475 211 Y HA 0.060 4.610 4.550 -0.000 0.000 0.289 211 Y C 1.941 177.834 175.900 -0.011 0.000 1.121 211 Y CA 1.213 59.349 58.100 0.060 0.000 1.257 211 Y CB -1.339 37.137 38.460 0.026 0.000 1.026 211 Y HN -0.103 nan 8.280 nan 0.000 0.555 212 T N -0.726 113.470 114.554 -0.597 0.000 3.009 212 T HA 0.031 4.381 4.350 -0.000 0.000 0.258 212 T C 0.730 174.985 174.700 -0.741 0.000 1.063 212 T CA 1.487 63.122 62.100 -0.776 0.000 1.139 212 T CB -0.212 68.107 68.868 -0.916 0.000 0.890 212 T HN 0.467 nan 8.240 nan 0.000 0.471 213 Y N -0.698 119.485 120.300 -0.195 0.000 2.701 213 Y HA 0.397 4.947 4.550 -0.000 0.000 0.275 213 Y C 1.717 177.562 175.900 -0.093 0.000 1.133 213 Y CA -0.498 57.516 58.100 -0.143 0.000 1.241 213 Y CB -0.157 38.224 38.460 -0.130 0.000 1.389 213 Y HN -0.009 nan 8.280 nan 0.000 0.486 214 L N 0.041 121.300 121.223 0.061 0.000 1.976 214 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 214 L C 2.177 179.059 176.870 0.020 0.000 1.071 214 L CA 1.591 56.443 54.840 0.021 0.000 0.746 214 L CB -0.958 41.123 42.059 0.037 0.000 0.890 214 L HN 0.242 nan 8.230 nan 0.000 0.432 215 L N 0.143 121.397 121.223 0.052 0.000 1.971 215 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 215 L C -0.432 176.441 176.870 0.004 0.000 1.072 215 L CA 2.347 57.211 54.840 0.041 0.000 0.758 215 L CB -2.047 40.053 42.059 0.069 0.000 0.889 215 L HN 0.192 nan 8.230 nan 0.000 0.433 216 P HA -0.195 nan 4.420 nan 0.000 0.216 216 P C 2.241 179.519 177.300 -0.037 0.000 1.153 216 P CA 1.637 64.715 63.100 -0.038 0.000 0.858 216 P CB -0.064 31.570 31.700 -0.110 0.000 0.789 217 L N -1.459 119.756 121.223 -0.013 0.000 1.994 217 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 217 L C 1.396 178.272 176.870 0.010 0.000 1.071 217 L CA 1.035 55.914 54.840 0.066 0.000 0.745 217 L CB -0.916 41.240 42.059 0.162 0.000 0.892 217 L HN -0.135 nan 8.230 nan 0.000 0.431 221 L N 0.406 121.498 121.223 -0.218 0.000 2.131 221 L HA 0.307 4.647 4.340 -0.000 0.000 0.206 221 L C 2.506 179.245 176.870 -0.218 0.000 1.087 221 L CA 0.736 55.389 54.840 -0.312 0.000 0.767 221 L CB -0.419 41.424 42.059 -0.360 0.000 0.917 221 L HN 0.213 nan 8.230 nan 0.000 0.441 222 F N 0.113 119.857 119.950 -0.343 0.000 2.075 222 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 222 F C 2.542 177.812 175.800 -0.883 0.000 1.113 222 F CA 1.277 58.999 58.000 -0.464 0.000 1.218 222 F CB -0.241 38.514 39.000 -0.409 0.000 0.984 222 F HN -0.008 nan 8.300 nan 0.000 0.472 223 V N -3.618 115.818 119.914 -0.798 0.000 2.626 223 V HA -0.184 3.936 4.120 -0.000 0.000 0.252 223 V C 1.729 177.562 176.094 -0.435 0.000 1.067 223 V CA 2.039 63.735 62.300 -1.007 0.000 1.081 223 V CB -0.835 30.644 31.823 -0.574 0.000 0.686 223 V HN 0.184 nan 8.190 nan 0.000 0.468 224 S N -0.481 115.035 115.700 -0.305 0.000 2.562 224 S HA 0.058 4.528 4.470 -0.000 0.000 0.221 224 S C 0.658 175.166 174.600 -0.154 0.000 0.975 224 S CA 0.511 58.587 58.200 -0.206 0.000 0.918 224 S CB -0.522 62.506 63.200 -0.286 0.000 0.772 224 S HN 0.806 nan 8.310 nan 0.000 0.531 225 E N -0.532 119.592 120.200 -0.126 0.000 2.297 225 E HA -0.248 4.102 4.350 -0.000 0.000 0.228 225 E C 0.224 176.764 176.600 -0.101 0.000 1.213 225 E CA 0.705 57.089 56.400 -0.027 0.000 0.712 225 E CB -1.709 28.023 29.700 0.054 0.000 1.202 225 E HN 0.537 nan 8.360 nan 0.000 0.376 226 A N -1.011 121.672 122.820 -0.228 0.000 2.635 226 A HA 0.581 4.901 4.320 -0.000 0.000 0.279 226 A C 1.855 179.251 177.584 -0.314 0.000 1.122 226 A CA 0.675 52.484 52.037 -0.380 0.000 0.965 226 A CB 0.478 18.885 19.000 -0.987 0.000 1.221 226 A HN 0.353 nan 8.150 nan 0.000 0.566 227 A N 0.397 123.119 122.820 -0.163 0.000 1.986 227 A HA 0.053 4.373 4.320 -0.000 0.000 0.220 227 A C 2.306 179.830 177.584 -0.099 0.000 1.171 227 A CA 2.157 54.124 52.037 -0.116 0.000 0.640 227 A CB -0.661 18.381 19.000 0.070 0.000 0.811 227 A HN 1.285 nan 8.150 nan 0.000 0.451 228 A N 0.048 122.830 122.820 -0.064 0.000 2.019 228 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 228 A C 2.172 179.734 177.584 -0.037 0.000 1.164 228 A CA 1.876 53.891 52.037 -0.036 0.000 0.644 228 A CB -0.692 18.298 19.000 -0.016 0.000 0.805 228 A HN 1.102 nan 8.150 nan 0.000 0.449 229 S N -0.906 114.768 115.700 -0.044 0.000 2.679 229 S HA 0.403 4.873 4.470 -0.000 0.000 0.233 229 S C 0.246 174.847 174.600 0.001 0.000 0.951 229 S CA 0.141 58.352 58.200 0.018 0.000 0.973 229 S CB -1.065 62.206 63.200 0.119 0.000 0.778 229 S HN 1.104 nan 8.310 nan 0.000 0.477 230 V N -2.802 117.053 119.914 -0.098 0.000 3.160 230 V HA 0.844 4.964 4.120 -0.000 0.000 0.310 230 V C -0.725 175.286 176.094 -0.139 0.000 1.181 230 V CA -1.074 61.127 62.300 -0.165 0.000 1.047 230 V CB 1.666 33.225 31.823 -0.441 0.000 1.068 230 V HN 0.137 nan 8.190 nan 0.000 0.441 234 L N 1.199 122.379 121.223 -0.071 0.000 2.056 234 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 234 L C 1.889 178.722 176.870 -0.063 0.000 1.078 234 L CA 1.176 55.978 54.840 -0.063 0.000 0.749 234 L CB -0.209 41.824 42.059 -0.042 0.000 0.901 234 L HN -0.024 nan 8.230 nan 0.000 0.433 235 V N -0.104 119.766 119.914 -0.074 0.000 2.295 235 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 235 V C 2.320 178.331 176.094 -0.137 0.000 1.049 235 V CA 1.755 64.030 62.300 -0.042 0.000 1.024 235 V CB -0.541 31.215 31.823 -0.111 0.000 0.648 235 V HN 0.473 nan 8.190 nan 0.000 0.447 236 E N 0.153 120.233 120.200 -0.200 0.000 2.038 236 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 236 E C 2.453 178.752 176.600 -0.502 0.000 1.000 236 E CA 1.403 57.568 56.400 -0.393 0.000 0.803 236 E CB -0.256 29.290 29.700 -0.258 0.000 0.750 236 E HN 0.514 nan 8.360 nan 0.000 0.448 237 R N 0.497 120.845 120.500 -0.254 0.000 2.083 237 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 237 R C 2.476 178.661 176.300 -0.192 0.000 1.137 237 R CA 1.156 57.148 56.100 -0.180 0.000 0.951 237 R CB -0.586 29.649 30.300 -0.108 0.000 0.851 237 R HN 0.059 nan 8.270 nan 0.000 0.434 238 V N 0.444 120.249 119.914 -0.181 0.000 2.626 238 V HA -0.149 3.971 4.120 -0.000 0.000 0.252 238 V C 1.977 177.946 176.094 -0.209 0.000 1.067 238 V CA 1.872 64.060 62.300 -0.187 0.000 1.081 238 V CB -0.105 31.633 31.823 -0.142 0.000 0.686 238 V HN 0.454 nan 8.190 nan 0.000 0.468 239 A N -1.610 121.076 122.820 -0.224 0.000 1.970 239 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 239 A C 1.880 179.372 177.584 -0.153 0.000 1.170 239 A CA 1.498 53.427 52.037 -0.180 0.000 0.645 239 A CB -0.747 18.158 19.000 -0.158 0.000 0.816 239 A HN 0.762 nan 8.150 nan 0.000 0.447 240 H N -1.424 117.515 119.070 -0.219 0.000 2.389 240 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 240 H C 2.057 177.288 175.328 -0.162 0.000 1.081 240 H CA 1.053 56.960 56.048 -0.236 0.000 1.345 240 H CB 0.053 29.657 29.762 -0.264 0.000 1.393 240 H HN 0.419 nan 8.280 nan 0.000 0.520 241 L N 0.903 122.090 121.223 -0.060 0.000 2.005 241 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 241 L C 2.063 178.873 176.870 -0.099 0.000 1.072 241 L CA 1.474 56.258 54.840 -0.094 0.000 0.744 241 L CB -0.342 41.603 42.059 -0.190 0.000 0.895 241 L HN 0.224 nan 8.230 nan 0.000 0.433 242 I N -0.528 119.905 120.570 -0.228 0.000 2.394 242 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 242 I C 2.423 178.407 176.117 -0.222 0.000 1.136 242 I CA 1.116 62.274 61.300 -0.235 0.000 1.425 242 I CB -1.090 36.628 38.000 -0.471 0.000 1.079 242 I HN 0.436 nan 8.210 nan 0.000 0.425 243 G N 0.188 108.815 108.800 -0.288 0.000 2.432 243 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 243 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 243 G C 1.577 176.619 174.900 0.236 0.000 1.135 243 G CA 0.630 45.772 45.100 0.070 0.000 0.767 243 G HN 0.449 nan 8.290 nan 0.000 0.550 244 E N -0.776 119.535 120.200 0.185 0.000 2.051 244 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 244 E C 2.000 178.820 176.600 0.367 0.000 0.979 244 E CA 0.233 56.774 56.400 0.236 0.000 0.803 244 E CB -0.243 29.585 29.700 0.214 0.000 0.761 244 E HN 0.492 nan 8.360 nan 0.000 0.451 245 Y N 0.361 120.840 120.300 0.298 0.000 2.114 245 Y HA -0.316 4.234 4.550 -0.000 0.000 0.282 245 Y C 2.010 178.111 175.900 0.335 0.000 1.165 245 Y CA 2.205 60.522 58.100 0.361 0.000 1.148 245 Y CB -0.455 38.170 38.460 0.276 0.000 0.972 245 Y HN 0.156 nan 8.280 nan 0.000 0.504 246 F N 0.854 120.947 119.950 0.239 0.000 2.069 246 F HA -0.312 4.215 4.527 -0.000 0.000 0.298 246 F C 2.560 178.412 175.800 0.088 0.000 1.113 246 F CA 2.221 60.329 58.000 0.181 0.000 1.214 246 F CB -0.515 38.706 39.000 0.369 0.000 0.978 246 F HN 0.149 nan 8.300 nan 0.000 0.474 247 Q N 0.272 120.194 119.800 0.204 0.000 2.224 247 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 247 Q C 1.933 177.960 176.000 0.045 0.000 0.970 247 Q CA 1.716 57.579 55.803 0.100 0.000 0.865 247 Q CB -0.520 28.323 28.738 0.174 0.000 0.922 247 Q HN 0.390 nan 8.270 nan 0.000 0.445 248 V N 0.407 120.335 119.914 0.024 0.000 2.307 248 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 248 V C 2.195 178.125 176.094 -0.273 0.000 1.045 248 V CA 2.022 64.249 62.300 -0.122 0.000 1.024 248 V CB -0.582 31.055 31.823 -0.310 0.000 0.651 248 V HN 0.444 nan 8.190 nan 0.000 0.449 249 Q N -0.107 119.484 119.800 -0.349 0.000 2.077 249 Q HA -0.330 4.010 4.340 -0.000 0.000 0.206 249 Q C 2.084 177.889 176.000 -0.326 0.000 0.989 249 Q CA 2.343 57.891 55.803 -0.426 0.000 0.853 249 Q CB -0.361 28.120 28.738 -0.427 0.000 0.907 249 Q HN 0.749 nan 8.270 nan 0.000 0.418 250 D N 0.296 120.514 120.400 -0.304 0.000 2.144 250 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 250 D C 1.238 177.497 176.300 -0.067 0.000 0.984 250 D CA 1.339 55.214 54.000 -0.208 0.000 0.834 250 D CB 0.079 40.743 40.800 -0.226 0.000 0.955 250 D HN 0.143 nan 8.370 nan 0.000 0.465 251 D N -0.129 120.268 120.400 -0.005 0.000 2.117 251 D HA -0.066 4.574 4.640 -0.000 0.000 0.198 251 D C 0.998 177.348 176.300 0.082 0.000 0.982 251 D CA 0.342 54.402 54.000 0.101 0.000 0.828 251 D CB -0.387 40.546 40.800 0.223 0.000 0.967 251 D HN 0.116 nan 8.370 nan 0.000 0.464 255 C N -0.288 119.026 119.300 0.024 0.000 2.538 255 C HA 0.353 4.813 4.460 -0.000 0.000 0.281 255 C C 1.674 176.489 174.990 -0.293 0.000 1.320 255 C CA 0.407 59.341 59.018 -0.140 0.000 1.714 255 C CB -0.985 26.668 27.740 -0.144 0.000 2.095 255 C HN 0.410 nan 8.230 nan 0.000 0.497 256 F N 0.165 120.127 119.950 0.021 0.000 2.704 256 F HA 0.249 4.776 4.527 -0.000 0.000 0.304 256 F C 1.055 176.842 175.800 -0.021 0.000 1.094 256 F CA 0.163 58.166 58.000 0.004 0.000 1.275 256 F CB -0.162 38.834 39.000 -0.006 0.000 1.073 256 F HN -0.067 nan 8.300 nan 0.000 0.586 257 T N 3.363 117.984 114.554 0.110 0.000 2.771 257 T HA 0.284 4.634 4.350 -0.000 0.000 0.291 257 T C -2.361 172.353 174.700 0.023 0.000 0.954 257 T CA -1.364 60.765 62.100 0.048 0.000 1.045 257 T CB 1.082 69.954 68.868 0.005 0.000 0.917 257 T HN -0.249 nan 8.240 nan 0.000 0.484 258 P HA 0.172 nan 4.420 nan 0.000 0.269 258 P C -1.849 175.450 177.300 -0.003 0.000 1.209 258 P CA -1.444 61.660 63.100 0.006 0.000 0.776 258 P CB 0.137 31.842 31.700 0.009 0.000 0.876 259 P HA -0.245 nan 4.420 nan 0.000 0.218 259 P C 0.895 178.191 177.300 -0.007 0.000 1.152 259 P CA 1.699 64.794 63.100 -0.007 0.000 0.857 259 P CB -0.027 31.667 31.700 -0.010 0.000 0.787 260 E N -0.988 119.208 120.200 -0.006 0.000 2.152 260 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 260 E C 2.085 178.681 176.600 -0.006 0.000 0.983 260 E CA 0.896 57.293 56.400 -0.006 0.000 0.818 260 E CB -0.678 29.019 29.700 -0.005 0.000 0.758 260 E HN 0.279 nan 8.360 nan 0.000 0.467 261 Q N 0.585 120.382 119.800 -0.006 0.000 2.163 261 Q HA 0.039 4.379 4.340 -0.000 0.000 0.198 261 Q C 1.913 177.903 176.000 -0.018 0.000 0.954 261 Q CA 0.990 56.787 55.803 -0.010 0.000 0.851 261 Q CB -0.188 28.546 28.738 -0.007 0.000 0.928 261 Q HN 0.342 nan 8.270 nan 0.000 0.459 262 L N -1.018 120.195 121.223 -0.017 0.000 2.109 262 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 262 L C 1.242 178.098 176.870 -0.023 0.000 1.086 262 L CA 1.688 56.513 54.840 -0.024 0.000 0.760 262 L CB -0.459 41.588 42.059 -0.019 0.000 0.910 262 L HN 0.661 nan 8.230 nan 0.000 0.437 263 G N 0.270 109.063 108.800 -0.013 0.000 2.199 263 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 263 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 263 G C 0.269 175.174 174.900 0.008 0.000 0.982 263 G CA 0.621 45.718 45.100 -0.005 0.000 0.632 263 G HN 0.494 nan 8.290 nan 0.000 0.529 264 K N -0.805 119.598 120.400 0.007 0.000 2.480 264 K HA 0.788 5.108 4.320 -0.000 0.000 0.258 264 K C -1.049 175.559 176.600 0.013 0.000 0.990 264 K CA -1.081 55.218 56.287 0.020 0.000 0.857 264 K CB 2.686 35.205 32.500 0.032 0.000 1.384 264 K HN 0.200 nan 8.250 nan 0.000 0.446 265 V N 1.591 121.517 119.914 0.020 0.000 2.350 265 V HA 0.306 4.426 4.120 -0.000 0.000 0.276 265 V C 0.673 176.776 176.094 0.015 0.000 1.028 265 V CA -0.483 61.823 62.300 0.010 0.000 0.860 265 V CB 1.024 32.850 31.823 0.005 0.000 0.990 265 V HN 0.920 nan 8.190 nan 0.000 0.453 266 G N 3.239 112.043 108.800 0.006 0.000 2.368 266 G HA2 0.277 4.237 3.960 -0.000 0.000 0.233 266 G HA3 0.277 4.237 3.960 -0.000 0.000 0.233 266 G C 0.811 175.717 174.900 0.009 0.000 1.267 266 G CA 0.667 45.774 45.100 0.012 0.000 0.873 266 G HN 1.001 nan 8.290 nan 0.000 0.539 267 T N -1.851 112.717 114.554 0.024 0.000 3.130 267 T HA 0.118 4.468 4.350 -0.000 0.000 0.288 267 T C 1.022 175.728 174.700 0.010 0.000 0.936 267 T CA 0.437 62.544 62.100 0.011 0.000 0.897 267 T CB 0.375 69.258 68.868 0.025 0.000 1.178 267 T HN 0.281 nan 8.240 nan 0.000 0.543 268 D N 2.218 122.649 120.400 0.051 0.000 2.116 268 D HA -0.023 4.617 4.640 -0.000 0.000 0.193 268 D C 1.856 178.163 176.300 0.013 0.000 0.998 268 D CA 1.198 55.255 54.000 0.094 0.000 0.836 268 D CB -0.184 40.726 40.800 0.183 0.000 0.951 268 D HN 0.461 nan 8.370 nan 0.000 0.449 269 I N 0.679 121.232 120.570 -0.029 0.000 2.142 269 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 269 I C 2.146 177.979 176.117 -0.473 0.000 1.078 269 I CA 1.118 62.258 61.300 -0.267 0.000 1.343 269 I CB -0.207 37.722 38.000 -0.118 0.000 1.046 269 I HN -0.106 nan 8.210 nan 0.000 0.405 270 E N 0.789 120.846 120.200 -0.239 0.000 2.171 270 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 270 E C 1.444 177.938 176.600 -0.177 0.000 0.997 270 E CA 1.288 57.574 56.400 -0.190 0.000 0.810 270 E CB -0.220 29.419 29.700 -0.101 0.000 0.738 270 E HN 0.403 nan 8.360 nan 0.000 0.467 271 D N -1.220 119.096 120.400 -0.139 0.000 2.349 271 D HA 0.229 4.869 4.640 -0.000 0.000 0.215 271 D C 0.113 176.385 176.300 -0.047 0.000 1.016 271 D CA 0.792 54.755 54.000 -0.062 0.000 0.870 271 D CB 0.310 41.113 40.800 0.004 0.000 0.917 271 D HN 0.130 nan 8.370 nan 0.000 0.524 272 A N 0.377 123.077 122.820 -0.201 0.000 2.930 272 A HA -0.219 4.101 4.320 -0.000 0.000 0.273 272 A C 0.306 178.147 177.584 0.429 0.000 1.435 272 A CA 0.520 52.532 52.037 -0.042 0.000 0.780 272 A CB -1.753 17.297 19.000 0.082 0.000 1.034 272 A HN 0.031 nan 8.150 nan 0.000 0.562 273 K N -0.564 120.061 120.400 0.374 0.000 2.237 273 K HA 0.260 4.580 4.320 -0.000 0.000 0.270 273 K C 0.548 177.450 176.600 0.503 0.000 1.015 273 K CA -0.102 56.413 56.287 0.380 0.000 0.949 273 K CB 0.974 33.631 32.500 0.261 0.000 0.976 273 K HN 0.720 nan 8.250 nan 0.000 0.472 274 C N 4.042 123.434 119.300 0.154 0.000 2.645 274 C HA 0.089 4.549 4.460 -0.000 0.000 0.451 274 C C 0.914 175.970 174.990 0.111 0.000 1.018 274 C CA -0.242 58.608 59.018 -0.279 0.000 1.180 274 C CB -2.403 25.013 27.740 -0.539 0.000 1.563 274 C HN 0.660 nan 8.230 nan 0.000 0.551 275 S N 3.159 118.987 115.700 0.212 0.000 2.687 275 S HA 0.316 4.786 4.470 -0.000 0.000 0.283 275 S C 0.542 175.089 174.600 -0.088 0.000 1.170 275 S CA -0.700 57.639 58.200 0.232 0.000 1.008 275 S CB 0.549 63.923 63.200 0.290 0.000 1.026 275 S HN 0.872 nan 8.310 nan 0.000 0.541 276 W N 1.997 123.068 121.300 -0.382 0.000 2.350 276 W HA -0.087 4.573 4.660 -0.000 0.000 0.289 276 W C 1.435 177.720 176.519 -0.391 0.000 1.215 276 W CA 1.357 58.279 57.345 -0.706 0.000 1.236 276 W CB -0.421 28.767 29.460 -0.454 0.000 1.130 276 W HN 0.716 nan 8.180 nan 0.000 0.541 277 L N 0.179 121.308 121.223 -0.155 0.000 2.044 277 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 277 L C 2.822 179.368 176.870 -0.540 0.000 1.075 277 L CA 1.419 55.984 54.840 -0.459 0.000 0.747 277 L CB -1.477 40.297 42.059 -0.476 0.000 0.903 277 L HN 0.039 nan 8.230 nan 0.000 0.435 278 A N -0.199 122.505 122.820 -0.194 0.000 1.865 278 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 278 A C 2.353 179.856 177.584 -0.136 0.000 1.191 278 A CA 2.128 54.146 52.037 -0.032 0.000 0.623 278 A CB -1.014 18.158 19.000 0.286 0.000 0.826 278 A HN 0.182 nan 8.150 nan 0.000 0.444 279 V N -0.063 119.718 119.914 -0.221 0.000 2.295 279 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 279 V C 2.768 178.604 176.094 -0.430 0.000 1.049 279 V CA 2.528 64.661 62.300 -0.279 0.000 1.024 279 V CB -1.316 30.258 31.823 -0.415 0.000 0.648 279 V HN 0.659 nan 8.190 nan 0.000 0.447 280 T N -0.042 114.067 114.554 -0.743 0.000 2.821 280 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 280 T C 1.636 176.081 174.700 -0.426 0.000 1.046 280 T CA 1.840 63.489 62.100 -0.751 0.000 1.139 280 T CB -0.386 67.691 68.868 -1.318 0.000 0.871 280 T HN 0.473 nan 8.240 nan 0.000 0.454 281 F N 1.819 121.466 119.950 -0.505 0.000 2.060 281 F HA 0.063 4.590 4.527 -0.000 0.000 0.295 281 F C 1.916 177.497 175.800 -0.364 0.000 1.120 281 F CA 1.066 58.849 58.000 -0.361 0.000 1.205 281 F CB -0.506 38.324 39.000 -0.284 0.000 0.986 281 F HN -0.030 nan 8.300 nan 0.000 0.470 282 L N 0.304 121.361 121.223 -0.276 0.000 2.263 282 L HA -0.184 4.156 4.340 -0.000 0.000 0.216 282 L C 2.434 179.107 176.870 -0.329 0.000 1.111 282 L CA 1.115 55.727 54.840 -0.379 0.000 0.773 282 L CB -1.243 40.639 42.059 -0.295 0.000 0.906 282 L HN 0.431 nan 8.230 nan 0.000 0.439 283 G N -0.127 108.495 108.800 -0.297 0.000 2.848 283 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.208 283 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.208 283 G C 1.378 176.131 174.900 -0.246 0.000 1.152 283 G CA 0.714 45.672 45.100 -0.236 0.000 0.789 283 G HN 0.561 nan 8.290 nan 0.000 0.531 284 K N -1.619 118.577 120.400 -0.340 0.000 2.603 284 K HA 0.528 4.848 4.320 -0.000 0.000 0.216 284 K C 0.759 177.137 176.600 -0.370 0.000 1.562 284 K CA 0.101 56.210 56.287 -0.297 0.000 1.012 284 K CB 0.282 32.639 32.500 -0.239 0.000 1.280 284 K HN 0.082 nan 8.250 nan 0.000 0.620 285 A N 2.289 124.757 122.820 -0.587 0.000 2.386 285 A HA 0.300 4.620 4.320 -0.000 0.000 0.248 285 A C -0.163 177.207 177.584 -0.356 0.000 1.082 285 A CA -0.237 51.395 52.037 -0.675 0.000 0.789 285 A CB 0.001 18.297 19.000 -1.174 0.000 1.025 285 A HN 0.644 nan 8.150 nan 0.000 0.490 286 N N 0.356 118.912 118.700 -0.240 0.000 2.476 286 N HA 0.523 5.263 4.740 -0.000 0.000 0.287 286 N C 0.871 176.319 175.510 -0.103 0.000 1.262 286 N CA 0.036 53.003 53.050 -0.139 0.000 0.980 286 N CB 0.506 38.939 38.487 -0.090 0.000 1.163 286 N HN 0.521 nan 8.380 nan 0.000 0.592 287 A N -0.346 122.435 122.820 -0.065 0.000 1.902 287 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 287 A C 2.168 179.741 177.584 -0.018 0.000 1.181 287 A CA 2.258 54.270 52.037 -0.041 0.000 0.623 287 A CB -1.662 17.322 19.000 -0.027 0.000 0.818 287 A HN 0.860 nan 8.150 nan 0.000 0.443 288 A N -0.644 122.170 122.820 -0.010 0.000 1.865 288 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 288 A C 2.144 179.752 177.584 0.039 0.000 1.191 288 A CA 1.826 53.871 52.037 0.012 0.000 0.623 288 A CB -0.686 18.321 19.000 0.012 0.000 0.826 288 A HN 0.654 nan 8.150 nan 0.000 0.444 289 Q N -0.538 119.285 119.800 0.038 0.000 2.030 289 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 289 Q C 2.125 178.237 176.000 0.187 0.000 0.986 289 Q CA 1.804 57.684 55.803 0.128 0.000 0.843 289 Q CB -0.516 28.254 28.738 0.054 0.000 0.904 289 Q HN 0.438 nan 8.270 nan 0.000 0.420 290 V N 1.183 121.115 119.914 0.030 0.000 2.317 290 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 290 V C 2.216 178.369 176.094 0.099 0.000 1.065 290 V CA 2.010 64.330 62.300 0.032 0.000 1.049 290 V CB -1.045 30.731 31.823 -0.079 0.000 0.651 290 V HN 0.470 nan 8.190 nan 0.000 0.450 291 A N -1.106 121.755 122.820 0.069 0.000 1.897 291 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 291 A C 2.282 179.902 177.584 0.060 0.000 1.181 291 A CA 1.617 53.688 52.037 0.055 0.000 0.620 291 A CB -0.430 18.590 19.000 0.034 0.000 0.821 291 A HN 0.582 nan 8.150 nan 0.000 0.443 292 E N -1.167 119.077 120.200 0.075 0.000 2.051 292 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 292 E C 1.754 178.367 176.600 0.023 0.000 0.991 292 E CA 1.244 57.671 56.400 0.046 0.000 0.799 292 E CB -0.236 29.498 29.700 0.056 0.000 0.748 292 E HN 0.632 nan 8.360 nan 0.000 0.449 293 F N 1.847 121.750 119.950 -0.079 0.000 2.095 293 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 293 F C 2.027 177.698 175.800 -0.214 0.000 1.104 293 F CA 1.607 59.488 58.000 -0.198 0.000 1.232 293 F CB 0.055 38.927 39.000 -0.213 0.000 0.987 293 F HN -0.149 nan 8.300 nan 0.000 0.475 294 K N 0.025 120.422 120.400 -0.006 0.000 2.209 294 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 294 K C 1.942 178.526 176.600 -0.027 0.000 1.048 294 K CA 0.942 57.193 56.287 -0.060 0.000 0.940 294 K CB -0.377 32.162 32.500 0.065 0.000 0.729 294 K HN 0.383 nan 8.250 nan 0.000 0.451 295 A N 0.860 123.651 122.820 -0.048 0.000 2.251 295 A HA 0.023 4.343 4.320 -0.000 0.000 0.209 295 A C 1.237 178.775 177.584 -0.076 0.000 1.187 295 A CA 0.565 52.581 52.037 -0.035 0.000 0.823 295 A CB 0.095 19.083 19.000 -0.020 0.000 0.846 295 A HN 0.224 nan 8.150 nan 0.000 0.486 296 N N -2.548 116.061 118.700 -0.152 0.000 2.166 296 N HA 0.082 4.822 4.740 -0.000 0.000 0.222 296 N C -0.696 174.685 175.510 -0.215 0.000 1.282 296 N CA -0.097 52.848 53.050 -0.175 0.000 0.890 296 N CB 0.398 38.774 38.487 -0.185 0.000 1.114 296 N HN 0.417 nan 8.380 nan 0.000 0.494 297 Y N 1.873 121.868 120.300 -0.508 0.000 2.336 297 Y HA 0.370 4.920 4.550 -0.000 0.000 0.331 297 Y C 1.345 177.142 175.900 -0.171 0.000 1.211 297 Y CA 1.041 58.844 58.100 -0.496 0.000 1.346 297 Y CB 0.639 38.536 38.460 -0.938 0.000 1.271 297 Y HN 0.342 nan 8.280 nan 0.000 0.538 298 G N 3.770 112.259 108.800 -0.518 0.000 2.248 298 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.263 298 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.263 298 G C -0.721 174.076 174.900 -0.173 0.000 1.082 298 G CA 0.194 45.114 45.100 -0.301 0.000 0.863 298 G HN 0.758 nan 8.290 nan 0.000 0.495 299 D N -1.042 119.246 120.400 -0.186 0.000 2.990 299 D HA 0.387 5.027 4.640 -0.000 0.000 0.227 299 D C 1.173 177.405 176.300 -0.114 0.000 1.249 299 D CA -0.803 53.126 54.000 -0.119 0.000 0.891 299 D CB 1.130 41.873 40.800 -0.096 0.000 1.647 299 D HN -0.064 nan 8.370 nan 0.000 0.530 300 K N 0.606 120.957 120.400 -0.082 0.000 2.209 300 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 300 K C 0.546 177.105 176.600 -0.067 0.000 1.048 300 K CA 0.285 56.531 56.287 -0.069 0.000 0.940 300 K CB -0.125 32.347 32.500 -0.047 0.000 0.729 300 K HN 0.356 nan 8.250 nan 0.000 0.451 301 D N 1.344 121.705 120.400 -0.065 0.000 2.661 301 D HA -0.073 4.567 4.640 -0.000 0.000 0.244 301 D C -1.748 174.510 176.300 -0.070 0.000 1.196 301 D CA -0.952 53.012 54.000 -0.061 0.000 0.881 301 D CB 0.882 41.647 40.800 -0.058 0.000 1.141 301 D HN -0.026 nan 8.370 nan 0.000 0.530 302 P HA -0.087 nan 4.420 nan 0.000 0.221 302 P C 0.775 178.033 177.300 -0.070 0.000 1.145 302 P CA 1.054 64.115 63.100 -0.066 0.000 0.795 302 P CB 0.226 31.895 31.700 -0.053 0.000 0.775 303 A N -0.334 122.448 122.820 -0.064 0.000 1.898 303 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 303 A C 2.125 179.662 177.584 -0.078 0.000 1.183 303 A CA 1.352 53.352 52.037 -0.062 0.000 0.622 303 A CB -0.780 18.190 19.000 -0.049 0.000 0.824 303 A HN 0.056 nan 8.150 nan 0.000 0.444 304 K N -0.293 120.056 120.400 -0.086 0.000 2.002 304 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 304 K C 1.803 178.318 176.600 -0.143 0.000 1.048 304 K CA 1.486 57.706 56.287 -0.110 0.000 0.930 304 K CB -0.459 31.976 32.500 -0.109 0.000 0.714 304 K HN 0.221 nan 8.250 nan 0.000 0.438 305 V N 1.265 121.095 119.914 -0.139 0.000 2.317 305 V HA -0.331 3.789 4.120 -0.000 0.000 0.251 305 V C 2.239 178.230 176.094 -0.172 0.000 1.065 305 V CA 2.203 64.407 62.300 -0.160 0.000 1.049 305 V CB -0.761 30.983 31.823 -0.131 0.000 0.651 305 V HN 0.439 nan 8.190 nan 0.000 0.450 306 A N -0.959 121.779 122.820 -0.136 0.000 2.014 306 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 306 A C 2.335 179.839 177.584 -0.134 0.000 1.163 306 A CA 1.587 53.550 52.037 -0.124 0.000 0.652 306 A CB -0.389 18.559 19.000 -0.086 0.000 0.808 306 A HN 0.348 nan 8.150 nan 0.000 0.449 307 V N -0.417 119.414 119.914 -0.139 0.000 2.379 307 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 307 V C 2.558 178.530 176.094 -0.204 0.000 1.044 307 V CA 1.781 64.001 62.300 -0.133 0.000 1.036 307 V CB -0.426 31.332 31.823 -0.109 0.000 0.664 307 V HN 0.372 nan 8.190 nan 0.000 0.453 308 V N -0.129 119.610 119.914 -0.293 0.000 2.392 308 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 308 V C 2.392 178.087 176.094 -0.664 0.000 1.059 308 V CA 2.002 63.998 62.300 -0.508 0.000 1.051 308 V CB -0.742 30.792 31.823 -0.483 0.000 0.658 308 V HN 0.530 nan 8.190 nan 0.000 0.455 309 K N -0.467 119.687 120.400 -0.410 0.000 2.103 309 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 309 K C 2.427 178.971 176.600 -0.093 0.000 1.052 309 K CA 0.855 56.964 56.287 -0.295 0.000 0.945 309 K CB -0.172 32.174 32.500 -0.256 0.000 0.722 309 K HN 0.310 nan 8.250 nan 0.000 0.443 310 R N 1.273 121.723 120.500 -0.083 0.000 2.070 310 R HA -0.104 4.236 4.340 -0.000 0.000 0.233 310 R C 2.266 178.601 176.300 0.057 0.000 1.137 310 R CA 1.208 57.312 56.100 0.008 0.000 0.945 310 R CB -0.321 29.971 30.300 -0.012 0.000 0.845 310 R HN 0.105 nan 8.270 nan 0.000 0.430 311 L N -0.037 121.179 121.223 -0.013 0.000 2.079 311 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 311 L C 2.447 179.472 176.870 0.258 0.000 1.081 311 L CA 1.238 56.124 54.840 0.078 0.000 0.752 311 L CB -0.625 41.384 42.059 -0.083 0.000 0.896 311 L HN 0.235 nan 8.230 nan 0.000 0.433 312 Y N 0.087 120.415 120.300 0.046 0.000 2.128 312 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 312 Y C 2.957 179.028 175.900 0.285 0.000 1.154 312 Y CA 1.012 59.228 58.100 0.193 0.000 1.149 312 Y CB -1.199 37.411 38.460 0.251 0.000 0.976 312 Y HN 0.182 nan 8.280 nan 0.000 0.505 313 S N -0.134 115.835 115.700 0.449 0.000 2.356 313 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 313 S C 1.873 176.600 174.600 0.211 0.000 1.032 313 S CA 1.494 59.884 58.200 0.317 0.000 1.005 313 S CB -0.396 62.963 63.200 0.264 0.000 0.867 313 S HN 0.495 nan 8.310 nan 0.000 0.449 314 E N 1.363 121.682 120.200 0.200 0.000 2.110 314 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 314 E C 1.970 178.666 176.600 0.159 0.000 0.988 314 E CA 0.950 57.443 56.400 0.155 0.000 0.804 314 E CB -0.227 29.559 29.700 0.143 0.000 0.745 314 E HN 0.532 nan 8.360 nan 0.000 0.458 315 A N 0.953 123.914 122.820 0.235 0.000 2.239 315 A HA -0.075 4.245 4.320 -0.000 0.000 0.209 315 A C 0.597 178.253 177.584 0.120 0.000 1.171 315 A CA 0.419 52.570 52.037 0.189 0.000 0.768 315 A CB -0.323 18.874 19.000 0.329 0.000 0.790 315 A HN 0.320 nan 8.150 nan 0.000 0.478 316 N N -1.779 116.990 118.700 0.116 0.000 2.740 316 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 316 N C 0.407 175.965 175.510 0.079 0.000 1.062 316 N CA 0.785 53.881 53.050 0.076 0.000 0.704 316 N CB -1.796 36.723 38.487 0.054 0.000 0.968 316 N HN 0.514 nan 8.380 nan 0.000 0.547 317 L N -0.236 121.042 121.223 0.092 0.000 2.156 317 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 317 L C 2.202 179.171 176.870 0.166 0.000 1.095 317 L CA 0.784 55.691 54.840 0.111 0.000 0.770 317 L CB -0.230 41.881 42.059 0.086 0.000 0.914 317 L HN 0.363 nan 8.230 nan 0.000 0.439 318 Q N -0.028 119.786 119.800 0.023 0.000 2.152 318 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 318 Q C 2.337 178.438 176.000 0.167 0.000 0.985 318 Q CA 1.861 57.670 55.803 0.011 0.000 0.863 318 Q CB -0.343 28.324 28.738 -0.118 0.000 0.904 318 Q HN 0.569 nan 8.270 nan 0.000 0.422 319 A N 1.123 124.022 122.820 0.133 0.000 1.970 319 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 319 A C 1.542 179.233 177.584 0.178 0.000 1.170 319 A CA 1.166 53.284 52.037 0.136 0.000 0.645 319 A CB -0.112 18.937 19.000 0.081 0.000 0.816 319 A HN 0.177 nan 8.150 nan 0.000 0.447 320 D N -0.720 119.814 120.400 0.224 0.000 2.144 320 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 320 D C 1.492 178.037 176.300 0.410 0.000 0.984 320 D CA 1.116 55.280 54.000 0.274 0.000 0.834 320 D CB -0.415 40.532 40.800 0.245 0.000 0.955 320 D HN 0.500 nan 8.370 nan 0.000 0.465 321 F N 1.738 121.890 119.950 0.336 0.000 2.075 321 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 321 F C 2.229 178.126 175.800 0.161 0.000 1.113 321 F CA 1.687 59.776 58.000 0.149 0.000 1.218 321 F CB -0.425 38.521 39.000 -0.090 0.000 0.984 321 F HN -0.042 nan 8.300 nan 0.000 0.472 322 A N 0.736 123.618 122.820 0.104 0.000 1.917 322 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 322 A C 2.436 179.982 177.584 -0.063 0.000 1.182 322 A CA 2.122 54.145 52.037 -0.022 0.000 0.633 322 A CB -1.686 17.381 19.000 0.111 0.000 0.819 322 A HN 0.607 nan 8.150 nan 0.000 0.448 323 A N -1.174 121.660 122.820 0.024 0.000 1.865 323 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 323 A C 2.164 179.756 177.584 0.014 0.000 1.191 323 A CA 1.864 53.920 52.037 0.031 0.000 0.623 323 A CB -1.012 18.037 19.000 0.082 0.000 0.826 323 A HN 0.849 nan 8.150 nan 0.000 0.444 324 Y N 0.746 120.992 120.300 -0.090 0.000 2.128 324 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 324 Y C 2.344 178.130 175.900 -0.189 0.000 1.154 324 Y CA 2.477 60.514 58.100 -0.105 0.000 1.149 324 Y CB -0.543 37.881 38.460 -0.061 0.000 0.976 324 Y HN 0.562 nan 8.280 nan 0.000 0.505 325 E N 0.177 120.116 120.200 -0.435 0.000 2.049 325 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 325 E C 2.244 178.669 176.600 -0.291 0.000 1.007 325 E CA 1.680 57.851 56.400 -0.381 0.000 0.809 325 E CB -0.501 28.989 29.700 -0.351 0.000 0.749 325 E HN 0.560 nan 8.360 nan 0.000 0.450 326 A N 0.585 123.287 122.820 -0.197 0.000 1.930 326 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 326 A C 2.077 179.546 177.584 -0.192 0.000 1.175 326 A CA 1.692 53.639 52.037 -0.150 0.000 0.627 326 A CB -0.575 18.375 19.000 -0.083 0.000 0.815 326 A HN 0.361 nan 8.150 nan 0.000 0.443 327 E N 0.122 120.202 120.200 -0.200 0.000 2.110 327 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 327 E C 1.794 178.209 176.600 -0.308 0.000 0.988 327 E CA 1.511 57.789 56.400 -0.203 0.000 0.804 327 E CB -0.416 29.205 29.700 -0.133 0.000 0.745 327 E HN 0.269 nan 8.360 nan 0.000 0.458 328 V N -0.301 119.344 119.914 -0.448 0.000 2.358 328 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 328 V C 2.435 178.150 176.094 -0.632 0.000 1.047 328 V CA 1.434 63.394 62.300 -0.566 0.000 1.035 328 V CB -0.488 30.914 31.823 -0.702 0.000 0.658 328 V HN 0.155 nan 8.190 nan 0.000 0.452 329 V N 0.015 119.621 119.914 -0.512 0.000 2.250 329 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 329 V C 2.609 178.440 176.094 -0.439 0.000 1.060 329 V CA 2.498 64.514 62.300 -0.473 0.000 1.030 329 V CB -0.813 30.861 31.823 -0.248 0.000 0.643 329 V HN 0.462 nan 8.190 nan 0.000 0.445 330 R N -0.457 119.854 120.500 -0.315 0.000 2.096 330 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 330 R C 2.336 178.465 176.300 -0.285 0.000 1.139 330 R CA 2.082 58.032 56.100 -0.249 0.000 0.952 330 R CB -0.290 29.899 30.300 -0.186 0.000 0.854 330 R HN 0.657 nan 8.270 nan 0.000 0.436 331 E N -0.404 119.596 120.200 -0.334 0.000 2.112 331 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 331 E C 2.036 178.403 176.600 -0.388 0.000 0.979 331 E CA 0.870 57.086 56.400 -0.308 0.000 0.814 331 E CB 0.169 29.701 29.700 -0.279 0.000 0.762 331 E HN 0.102 nan 8.360 nan 0.000 0.460 332 V N 1.635 121.196 119.914 -0.588 0.000 2.307 332 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 332 V C 2.046 177.824 176.094 -0.527 0.000 1.045 332 V CA 1.871 63.736 62.300 -0.724 0.000 1.024 332 V CB -0.397 30.572 31.823 -1.423 0.000 0.651 332 V HN 0.218 nan 8.190 nan 0.000 0.449 333 E N -0.293 119.623 120.200 -0.474 0.000 2.118 333 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 333 E C 2.421 178.885 176.600 -0.226 0.000 0.992 333 E CA 1.506 57.723 56.400 -0.305 0.000 0.804 333 E CB -0.234 29.323 29.700 -0.239 0.000 0.741 333 E HN 0.495 nan 8.360 nan 0.000 0.458 334 S N 0.233 115.798 115.700 -0.225 0.000 2.368 334 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 334 S C 1.893 176.402 174.600 -0.152 0.000 1.030 334 S CA 0.766 58.866 58.200 -0.167 0.000 0.999 334 S CB -0.073 63.033 63.200 -0.157 0.000 0.844 334 S HN 0.174 nan 8.310 nan 0.000 0.459 335 L N 0.738 121.850 121.223 -0.186 0.000 2.141 335 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 335 L C 2.223 179.022 176.870 -0.119 0.000 1.094 335 L CA 0.864 55.614 54.840 -0.149 0.000 0.763 335 L CB -0.437 41.518 42.059 -0.172 0.000 0.908 335 L HN 0.356 nan 8.230 nan 0.000 0.437 336 I N -0.699 119.780 120.570 -0.152 0.000 2.202 336 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 336 I C 2.594 178.662 176.117 -0.081 0.000 1.091 336 I CA 0.852 62.081 61.300 -0.118 0.000 1.368 336 I CB -0.280 37.628 38.000 -0.153 0.000 1.058 336 I HN 0.231 nan 8.210 nan 0.000 0.410 337 E N 0.845 120.989 120.200 -0.093 0.000 2.049 337 E HA -0.261 4.089 4.350 -0.000 0.000 0.198 337 E C 2.170 178.737 176.600 -0.054 0.000 1.007 337 E CA 1.363 57.719 56.400 -0.072 0.000 0.809 337 E CB -0.476 29.176 29.700 -0.080 0.000 0.749 337 E HN 0.506 nan 8.360 nan 0.000 0.450 338 Q N 0.085 119.851 119.800 -0.057 0.000 2.135 338 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 338 Q C 2.527 178.515 176.000 -0.019 0.000 0.981 338 Q CA 0.832 56.611 55.803 -0.041 0.000 0.856 338 Q CB -0.329 28.380 28.738 -0.049 0.000 0.902 338 Q HN 0.340 nan 8.270 nan 0.000 0.425 339 L N 0.406 121.627 121.223 -0.003 0.000 2.362 339 L HA -0.127 4.213 4.340 -0.000 0.000 0.219 339 L C 2.238 179.131 176.870 0.039 0.000 1.134 339 L CA 0.768 55.637 54.840 0.049 0.000 0.807 339 L CB -0.188 41.958 42.059 0.146 0.000 0.927 339 L HN 0.094 nan 8.230 nan 0.000 0.447 340 K N -0.485 119.916 120.400 0.002 0.000 2.209 340 K HA -0.112 4.207 4.320 -0.000 0.000 0.204 340 K C 2.011 178.608 176.600 -0.006 0.000 1.048 340 K CA 0.754 57.036 56.287 -0.008 0.000 0.940 340 K CB -0.048 32.435 32.500 -0.028 0.000 0.729 340 K HN 0.102 nan 8.250 nan 0.000 0.451 341 V N 1.644 121.554 119.914 -0.007 0.000 2.233 341 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 341 V C 2.148 178.242 176.094 -0.001 0.000 1.050 341 V CA 1.839 64.134 62.300 -0.009 0.000 1.010 341 V CB -0.278 31.537 31.823 -0.013 0.000 0.637 341 V HN 0.300 nan 8.190 nan 0.000 0.444 342 K N 0.099 120.503 120.400 0.006 0.000 2.099 342 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 342 K C 0.826 177.447 176.600 0.036 0.000 1.047 342 K CA 1.211 57.507 56.287 0.015 0.000 0.963 342 K CB 0.055 32.558 32.500 0.005 0.000 0.759 342 K HN 0.588 nan 8.250 nan 0.000 0.451 343 S N 1.275 117.008 115.700 0.055 0.000 2.542 343 S HA 0.267 4.737 4.470 -0.000 0.000 0.245 343 S C -2.431 172.185 174.600 0.026 0.000 1.325 343 S CA -1.404 56.838 58.200 0.070 0.000 1.176 343 S CB 1.520 64.839 63.200 0.198 0.000 1.045 343 S HN -0.105 nan 8.310 nan 0.000 0.481 344 P HA -0.099 nan 4.420 nan 0.000 0.216 344 P C 1.329 178.569 177.300 -0.100 0.000 1.150 344 P CA 1.364 64.432 63.100 -0.054 0.000 0.837 344 P CB -0.199 31.464 31.700 -0.063 0.000 0.786 345 T N -1.058 113.376 114.554 -0.199 0.000 2.812 345 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 345 T C 1.475 176.028 174.700 -0.245 0.000 1.042 345 T CA 0.735 62.656 62.100 -0.298 0.000 1.140 345 T CB -1.031 67.510 68.868 -0.545 0.000 0.870 345 T HN 0.028 nan 8.240 nan 0.000 0.445 346 F N 2.460 122.216 119.950 -0.322 0.000 2.095 346 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 346 F C 2.499 178.263 175.800 -0.061 0.000 1.104 346 F CA 1.169 59.129 58.000 -0.066 0.000 1.232 346 F CB -0.594 38.485 39.000 0.132 0.000 0.987 346 F HN 0.151 nan 8.300 nan 0.000 0.475 347 A N 0.174 123.008 122.820 0.024 0.000 1.884 347 A HA -0.347 3.973 4.320 -0.000 0.000 0.219 347 A C 2.051 179.539 177.584 -0.160 0.000 1.197 347 A CA 2.235 54.234 52.037 -0.063 0.000 0.637 347 A CB -1.241 17.752 19.000 -0.012 0.000 0.827 347 A HN 0.535 nan 8.150 nan 0.000 0.450 348 E N 0.280 120.394 120.200 -0.144 0.000 2.058 348 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 348 E C 2.150 178.645 176.600 -0.175 0.000 0.997 348 E CA 1.876 58.193 56.400 -0.139 0.000 0.801 348 E CB -0.587 29.040 29.700 -0.121 0.000 0.746 348 E HN 0.462 nan 8.360 nan 0.000 0.450 349 S N -0.706 114.852 115.700 -0.236 0.000 2.374 349 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 349 S C 1.955 176.371 174.600 -0.306 0.000 1.037 349 S CA 1.332 59.370 58.200 -0.271 0.000 1.024 349 S CB -0.376 62.634 63.200 -0.316 0.000 0.861 349 S HN 0.223 nan 8.310 nan 0.000 0.456 350 V N 1.613 121.282 119.914 -0.408 0.000 2.515 350 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 350 V C 2.529 178.545 176.094 -0.129 0.000 1.058 350 V CA 1.517 63.629 62.300 -0.314 0.000 1.064 350 V CB -1.146 30.451 31.823 -0.376 0.000 0.675 350 V HN 0.537 nan 8.190 nan 0.000 0.461 351 A N -0.209 122.544 122.820 -0.113 0.000 1.930 351 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 351 A C 2.401 179.984 177.584 -0.002 0.000 1.175 351 A CA 1.890 53.917 52.037 -0.016 0.000 0.627 351 A CB -0.565 18.411 19.000 -0.040 0.000 0.815 351 A HN 0.322 nan 8.150 nan 0.000 0.443 352 V N -0.614 119.254 119.914 -0.076 0.000 2.270 352 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 352 V C 2.566 178.580 176.094 -0.135 0.000 1.043 352 V CA 1.928 64.166 62.300 -0.104 0.000 1.014 352 V CB -0.702 31.045 31.823 -0.126 0.000 0.645 352 V HN 0.353 nan 8.190 nan 0.000 0.447 353 V N -0.360 119.475 119.914 -0.132 0.000 2.332 353 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 353 V C 2.105 178.179 176.094 -0.034 0.000 1.055 353 V CA 2.570 64.795 62.300 -0.126 0.000 1.038 353 V CB -0.614 31.168 31.823 -0.068 0.000 0.651 353 V HN 0.821 nan 8.190 nan 0.000 0.450 354 W N 0.833 122.049 121.300 -0.140 0.000 2.358 354 W HA -0.204 4.456 4.660 -0.000 0.000 0.303 354 W C 2.345 178.834 176.519 -0.051 0.000 1.208 354 W CA 2.036 59.305 57.345 -0.127 0.000 1.274 354 W CB -0.060 29.284 29.460 -0.194 0.000 1.138 354 W HN 0.400 nan 8.180 nan 0.000 0.515 355 E N 0.808 120.858 120.200 -0.250 0.000 2.017 355 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 355 E C 2.222 178.663 176.600 -0.266 0.000 0.997 355 E CA 1.681 57.922 56.400 -0.266 0.000 0.804 355 E CB -0.296 29.342 29.700 -0.102 0.000 0.757 355 E HN 0.174 nan 8.360 nan 0.000 0.448 356 K N -0.345 119.904 120.400 -0.253 0.000 2.059 356 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 356 K C 2.270 178.779 176.600 -0.151 0.000 1.050 356 K CA 2.118 58.239 56.287 -0.276 0.000 0.927 356 K CB -0.259 31.867 32.500 -0.623 0.000 0.714 356 K HN 0.160 nan 8.250 nan 0.000 0.447 357 T N -0.305 114.154 114.554 -0.158 0.000 2.701 357 T HA -0.183 4.167 4.350 -0.000 0.000 0.263 357 T C 1.660 176.399 174.700 0.065 0.000 1.040 357 T CA 1.722 63.904 62.100 0.137 0.000 1.147 357 T CB -0.433 68.541 68.868 0.177 0.000 0.865 357 T HN 0.375 nan 8.240 nan 0.000 0.426 358 H N 2.600 121.359 119.070 -0.519 0.000 2.353 358 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 358 H C 1.626 176.857 175.328 -0.161 0.000 1.103 358 H CA 1.735 57.440 56.048 -0.571 0.000 1.293 358 H CB -0.039 29.001 29.762 -1.202 0.000 1.372 358 H HN 0.394 nan 8.280 nan 0.000 0.501 359 K N 1.090 121.323 120.400 -0.278 0.000 2.440 359 K HA 0.104 4.424 4.320 -0.000 0.000 0.206 359 K C 0.057 176.623 176.600 -0.056 0.000 1.025 359 K CA -0.456 55.687 56.287 -0.240 0.000 1.135 359 K CB 0.485 32.809 32.500 -0.294 0.000 0.856 359 K HN 0.282 nan 8.250 nan 0.000 0.502 360 R N 1.385 121.918 120.500 0.054 0.000 2.698 360 R HA 0.045 4.385 4.340 -0.000 0.000 0.266 360 R C -0.448 175.858 176.300 0.010 0.000 1.026 360 R CA 0.194 56.357 56.100 0.104 0.000 1.102 360 R CB 0.312 30.744 30.300 0.219 0.000 0.978 360 R HN -0.009 nan 8.270 nan 0.000 0.436 361 K N 1.613 122.007 120.400 -0.010 0.000 2.792 361 K HA 0.064 4.384 4.320 -0.000 0.000 0.207 361 K C -0.236 176.335 176.600 -0.048 0.000 1.103 361 K CA -0.446 55.819 56.287 -0.037 0.000 1.048 361 K CB 0.522 33.005 32.500 -0.029 0.000 0.777 361 K HN 0.605 nan 8.250 nan 0.000 0.468 362 K N 0.000 120.363 120.400 -0.062 0.000 2.780 362 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 362 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 362 K CB 0.000 32.425 32.500 -0.126 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543