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 3kw0_1_B DATA FIRST_RESID -3 DATA SEQUENCE YFQGXGTDKF NNIKIDKYEN LINVLKTGDI FLCSGNYLVS KLIKKVSESX DATA SEQUENCE FSHTGIIVKW GEHTLIXESV EDDGVRIVPL EHYIKNYENS NNRYNGSLFI DATA SEQUENCE ARHELLQNVN DDSEXIRNLI KVGFSLLNSG YDKNEIAQIV ARIGLGIGRH DATA SEQUENCE EDNNEYICSE FVNECFKKIG VEFLTDSXXF IFPEHIAADH HVLPIAQIE 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.876 175.900 -0.040 0.000 1.272 -3 Y CA 0.000 58.076 58.100 -0.040 0.000 1.940 -3 Y CB 0.000 38.434 38.460 -0.044 0.000 1.050 -2 F N 3.083 123.003 119.950 -0.049 0.000 2.627 -2 F HA 0.771 5.298 4.527 -0.001 0.000 0.329 -2 F C -0.404 175.360 175.800 -0.059 0.000 1.378 -2 F CA -0.304 57.667 58.000 -0.049 0.000 1.134 -2 F CB 0.140 39.111 39.000 -0.049 0.000 1.229 -2 F HN 0.627 nan 8.300 nan 0.000 0.537 -1 Q N 0.282 120.048 119.800 -0.058 0.000 2.484 -1 Q HA 0.729 5.069 4.340 -0.001 0.000 0.285 -1 Q C 0.364 176.336 176.000 -0.048 0.000 1.097 -1 Q CA -0.721 55.042 55.803 -0.066 0.000 0.802 -1 Q CB 2.630 31.317 28.738 -0.086 0.000 1.444 -1 Q HN 0.620 nan 8.270 nan 0.000 0.429 3 T N 2.458 117.102 114.554 0.151 0.000 2.652 3 T HA -0.089 4.261 4.350 -0.001 0.000 0.267 3 T C 2.091 176.837 174.700 0.075 0.000 1.039 3 T CA 2.014 64.142 62.100 0.047 0.000 1.153 3 T CB -0.452 68.381 68.868 -0.059 0.000 0.863 3 T HN 0.540 nan 8.240 nan 0.000 0.428 4 D N 1.284 121.716 120.400 0.054 0.000 2.149 4 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 4 D C 1.992 178.317 176.300 0.041 0.000 0.990 4 D CA 0.843 54.865 54.000 0.037 0.000 0.839 4 D CB -0.343 40.468 40.800 0.018 0.000 0.948 4 D HN 0.327 nan 8.370 nan 0.000 0.460 5 K N -0.035 120.402 120.400 0.063 0.000 2.152 5 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 5 K C 1.100 177.585 176.600 -0.192 0.000 1.048 5 K CA 0.914 57.173 56.287 -0.046 0.000 0.933 5 K CB -0.083 32.401 32.500 -0.027 0.000 0.721 5 K HN 0.119 nan 8.250 nan 0.000 0.447 6 F N -0.010 119.917 119.950 -0.038 0.000 2.678 6 F HA 0.154 4.680 4.527 -0.001 0.000 0.305 6 F C 1.356 177.139 175.800 -0.028 0.000 1.090 6 F CA -0.310 57.647 58.000 -0.071 0.000 1.272 6 F CB 0.251 39.096 39.000 -0.259 0.000 1.060 6 F HN -0.041 nan 8.300 nan 0.000 0.576 7 N N 0.568 119.333 118.700 0.108 0.000 2.270 7 N HA -0.096 4.643 4.740 -0.001 0.000 0.181 7 N C 0.227 175.795 175.510 0.096 0.000 1.016 7 N CA 1.115 54.218 53.050 0.089 0.000 0.870 7 N CB -0.323 38.190 38.487 0.044 0.000 0.979 7 N HN 0.364 nan 8.380 nan 0.000 0.431 8 N N -0.362 118.380 118.700 0.071 0.000 2.480 8 N HA 0.173 4.912 4.740 -0.001 0.000 0.281 8 N C -0.811 174.738 175.510 0.066 0.000 1.381 8 N CA -0.309 52.780 53.050 0.063 0.000 0.903 8 N CB 1.051 39.558 38.487 0.034 0.000 1.274 8 N HN 0.030 nan 8.380 nan 0.000 0.505 9 I N 2.062 122.696 120.570 0.107 0.000 2.720 9 I HA 0.037 4.206 4.170 -0.001 0.000 0.287 9 I C 0.514 176.700 176.117 0.116 0.000 1.090 9 I CA -1.004 60.356 61.300 0.100 0.000 1.384 9 I CB 0.589 38.675 38.000 0.144 0.000 1.420 9 I HN 0.138 nan 8.210 nan 0.000 0.575 10 K N 6.887 127.338 120.400 0.085 0.000 2.436 10 K HA 0.189 4.509 4.320 -0.001 0.000 0.275 10 K C -1.015 175.641 176.600 0.094 0.000 0.999 10 K CA -0.172 56.160 56.287 0.076 0.000 0.980 10 K CB 0.350 32.882 32.500 0.054 0.000 0.919 10 K HN 0.378 nan 8.250 nan 0.000 0.484 11 I N 3.452 124.067 120.570 0.075 0.000 2.312 11 I HA 0.172 4.341 4.170 -0.001 0.000 0.291 11 I C -0.275 175.876 176.117 0.057 0.000 1.031 11 I CA -0.287 61.052 61.300 0.066 0.000 1.293 11 I CB 0.537 38.569 38.000 0.052 0.000 1.403 11 I HN 0.686 nan 8.210 nan 0.000 0.484 12 D N 6.226 126.662 120.400 0.061 0.000 2.252 12 D HA 0.355 4.994 4.640 -0.001 0.000 0.245 12 D C 0.108 176.448 176.300 0.066 0.000 1.009 12 D CA -0.562 53.471 54.000 0.056 0.000 0.870 12 D CB 1.944 42.776 40.800 0.053 0.000 1.251 12 D HN 0.280 nan 8.370 nan 0.000 0.460 13 K N 1.097 121.533 120.400 0.061 0.000 2.295 13 K HA 0.017 4.337 4.320 -0.001 0.000 0.270 13 K C 0.704 177.369 176.600 0.108 0.000 1.011 13 K CA -0.366 55.973 56.287 0.086 0.000 0.953 13 K CB 0.978 33.519 32.500 0.068 0.000 0.956 13 K HN 0.422 nan 8.250 nan 0.000 0.477 14 Y N 2.776 123.097 120.300 0.034 0.000 2.114 14 Y HA -0.302 4.248 4.550 -0.001 0.000 0.282 14 Y C 1.480 177.398 175.900 0.031 0.000 1.165 14 Y CA 2.085 60.208 58.100 0.038 0.000 1.148 14 Y CB 0.027 38.516 38.460 0.048 0.000 0.972 14 Y HN 0.686 nan 8.280 nan 0.000 0.504 15 E N 0.139 120.313 120.200 -0.042 0.000 2.118 15 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 15 E C 1.789 178.306 176.600 -0.138 0.000 0.992 15 E CA 1.904 58.235 56.400 -0.116 0.000 0.804 15 E CB -0.399 29.303 29.700 0.003 0.000 0.741 15 E HN 0.683 nan 8.360 nan 0.000 0.458 16 N N -0.084 118.569 118.700 -0.078 0.000 2.171 16 N HA -0.045 4.695 4.740 -0.001 0.000 0.184 16 N C 1.629 177.088 175.510 -0.086 0.000 1.021 16 N CA 0.573 53.586 53.050 -0.061 0.000 0.854 16 N CB -0.035 38.441 38.487 -0.018 0.000 0.994 16 N HN 0.036 nan 8.380 nan 0.000 0.426 17 L N 0.953 122.112 121.223 -0.107 0.000 2.083 17 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 17 L C 1.913 178.699 176.870 -0.139 0.000 1.083 17 L CA 0.484 55.270 54.840 -0.090 0.000 0.752 17 L CB -0.389 41.645 42.059 -0.041 0.000 0.899 17 L HN 0.259 nan 8.230 nan 0.000 0.433 18 I N 0.763 121.171 120.570 -0.271 0.000 2.147 18 I HA -0.396 3.773 4.170 -0.001 0.000 0.245 18 I C 2.123 178.163 176.117 -0.128 0.000 1.059 18 I CA 1.818 62.970 61.300 -0.247 0.000 1.320 18 I CB -1.236 36.583 38.000 -0.302 0.000 1.021 18 I HN 0.473 nan 8.210 nan 0.000 0.415 19 N N 0.402 119.040 118.700 -0.103 0.000 2.331 19 N HA -0.079 4.661 4.740 -0.001 0.000 0.180 19 N C 1.822 177.309 175.510 -0.038 0.000 1.019 19 N CA 0.895 53.907 53.050 -0.064 0.000 0.881 19 N CB -0.325 38.130 38.487 -0.054 0.000 0.972 19 N HN 0.299 nan 8.380 nan 0.000 0.435 20 V N 1.180 121.074 119.914 -0.032 0.000 3.052 20 V HA 0.057 4.176 4.120 -0.001 0.000 0.254 20 V C 1.257 177.354 176.094 0.006 0.000 1.100 20 V CA 0.305 62.601 62.300 -0.007 0.000 1.112 20 V CB -0.252 31.574 31.823 0.005 0.000 0.738 20 V HN 0.148 nan 8.190 nan 0.000 0.469 21 L N 1.087 122.308 121.223 -0.003 0.000 2.439 21 L HA 0.267 4.606 4.340 -0.001 0.000 0.269 21 L C 0.122 177.002 176.870 0.016 0.000 1.179 21 L CA 0.601 55.451 54.840 0.016 0.000 0.828 21 L CB 0.240 42.303 42.059 0.008 0.000 1.106 21 L HN 0.194 nan 8.230 nan 0.000 0.467 22 K N 0.859 121.279 120.400 0.034 0.000 2.426 22 K HA 0.366 4.686 4.320 -0.001 0.000 0.251 22 K C -0.798 175.823 176.600 0.035 0.000 0.941 22 K CA -0.839 55.465 56.287 0.029 0.000 0.808 22 K CB 2.163 34.683 32.500 0.034 0.000 1.265 22 K HN 0.445 nan 8.250 nan 0.000 0.432 23 T N 0.862 115.427 114.554 0.018 0.000 2.908 23 T HA 0.173 4.522 4.350 -0.001 0.000 0.301 23 T C 1.179 175.885 174.700 0.009 0.000 1.019 23 T CA 1.624 63.728 62.100 0.006 0.000 1.152 23 T CB 0.397 69.253 68.868 -0.019 0.000 0.966 23 T HN 0.927 nan 8.240 nan 0.000 0.540 24 G N 3.176 111.988 108.800 0.020 0.000 2.213 24 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.226 24 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.226 24 G C -0.104 174.918 174.900 0.203 0.000 0.992 24 G CA -0.334 44.797 45.100 0.053 0.000 0.632 24 G HN 0.678 nan 8.290 nan 0.000 0.511 25 D N 0.377 120.872 120.400 0.159 0.000 2.423 25 D HA 0.421 5.061 4.640 -0.001 0.000 0.238 25 D C 0.806 177.239 176.300 0.221 0.000 1.142 25 D CA 0.384 54.496 54.000 0.187 0.000 0.884 25 D CB 0.804 41.689 40.800 0.142 0.000 1.199 25 D HN 0.343 nan 8.370 nan 0.000 0.438 26 I N 2.201 122.905 120.570 0.224 0.000 2.339 26 I HA 0.157 4.326 4.170 -0.001 0.000 0.290 26 I C -0.164 176.080 176.117 0.211 0.000 0.994 26 I CA -0.844 60.576 61.300 0.200 0.000 1.191 26 I CB 0.847 38.920 38.000 0.121 0.000 1.343 26 I HN 0.126 nan 8.210 nan 0.000 0.458 27 F N 7.831 127.785 119.950 0.007 0.000 2.384 27 F HA 0.653 5.180 4.527 -0.001 0.000 0.338 27 F C -0.789 174.959 175.800 -0.088 0.000 1.103 27 F CA -0.617 57.361 58.000 -0.037 0.000 1.157 27 F CB 0.703 39.652 39.000 -0.086 0.000 1.167 27 F HN 0.195 nan 8.300 nan 0.000 0.529 28 L N 5.250 126.136 121.223 -0.562 0.000 2.455 28 L HA 0.516 4.856 4.340 -0.001 0.000 0.264 28 L C -1.469 175.157 176.870 -0.407 0.000 0.968 28 L CA -0.488 54.087 54.840 -0.442 0.000 0.827 28 L CB 2.102 43.870 42.059 -0.483 0.000 1.317 28 L HN 0.636 nan 8.230 nan 0.000 0.407 29 C N 0.302 119.504 119.300 -0.165 0.000 2.898 29 C HA 0.630 5.090 4.460 -0.001 0.000 0.304 29 C C 0.185 175.309 174.990 0.223 0.000 1.237 29 C CA -0.930 58.051 59.018 -0.061 0.000 1.529 29 C CB 1.922 29.450 27.740 -0.354 0.000 2.021 29 C HN 0.744 nan 8.230 nan 0.000 0.474 30 S N 0.626 116.471 115.700 0.242 0.000 2.406 30 S HA 0.612 5.082 4.470 -0.001 0.000 0.224 30 S C 0.098 174.821 174.600 0.205 0.000 1.426 30 S CA -0.066 58.222 58.200 0.146 0.000 1.179 30 S CB -0.227 62.986 63.200 0.021 0.000 1.042 30 S HN 1.117 nan 8.310 nan 0.000 0.479 31 G N 2.242 111.202 108.800 0.265 0.000 2.451 31 G HA2 0.300 4.259 3.960 -0.001 0.000 0.303 31 G HA3 0.300 4.259 3.960 -0.001 0.000 0.303 31 G C 0.360 175.215 174.900 -0.074 0.000 1.166 31 G CA -0.673 44.506 45.100 0.131 0.000 0.884 31 G HN 0.664 nan 8.290 nan 0.000 0.514 32 N N -0.604 117.886 118.700 -0.351 0.000 2.235 32 N HA 0.097 4.837 4.740 -0.001 0.000 0.209 32 N C -0.572 174.717 175.510 -0.367 0.000 1.122 32 N CA -0.060 52.792 53.050 -0.329 0.000 0.845 32 N CB 0.344 38.623 38.487 -0.345 0.000 1.004 32 N HN 0.475 nan 8.380 nan 0.000 0.499 33 Y N 0.507 120.744 120.300 -0.104 0.000 2.314 33 Y HA 0.139 4.688 4.550 -0.001 0.000 0.334 33 Y C 2.003 177.891 175.900 -0.020 0.000 1.266 33 Y CA -0.458 57.606 58.100 -0.060 0.000 1.391 33 Y CB 0.916 39.349 38.460 -0.044 0.000 1.306 33 Y HN -0.190 nan 8.280 nan 0.000 0.558 34 L N 0.764 122.077 121.223 0.150 0.000 1.989 34 L HA -0.245 4.095 4.340 -0.001 0.000 0.211 34 L C 2.058 178.987 176.870 0.098 0.000 1.071 34 L CA 1.207 56.099 54.840 0.086 0.000 0.749 34 L CB -0.726 41.373 42.059 0.067 0.000 0.890 34 L HN 0.586 nan 8.230 nan 0.000 0.431 35 V N -0.838 119.151 119.914 0.126 0.000 2.469 35 V HA -0.300 3.820 4.120 -0.001 0.000 0.251 35 V C 2.545 178.726 176.094 0.145 0.000 1.064 35 V CA 2.010 64.385 62.300 0.125 0.000 1.066 35 V CB -0.491 31.406 31.823 0.124 0.000 0.667 35 V HN 0.402 nan 8.190 nan 0.000 0.461 36 S N -0.526 115.281 115.700 0.178 0.000 2.368 36 S HA -0.187 4.283 4.470 -0.001 0.000 0.224 36 S C 1.979 176.633 174.600 0.090 0.000 1.029 36 S CA 1.413 59.717 58.200 0.174 0.000 0.988 36 S CB -0.228 63.103 63.200 0.218 0.000 0.838 36 S HN 0.618 nan 8.310 nan 0.000 0.462 37 K N 0.765 121.197 120.400 0.053 0.000 2.057 37 K HA -0.027 4.292 4.320 -0.001 0.000 0.207 37 K C 2.100 178.697 176.600 -0.006 0.000 1.049 37 K CA 0.916 57.206 56.287 0.005 0.000 0.931 37 K CB -0.382 32.114 32.500 -0.007 0.000 0.714 37 K HN 0.157 nan 8.250 nan 0.000 0.440 38 L N 1.782 123.016 121.223 0.018 0.000 2.012 38 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 38 L C 1.932 178.783 176.870 -0.032 0.000 1.073 38 L CA 1.594 56.437 54.840 0.005 0.000 0.748 38 L CB -0.290 41.795 42.059 0.043 0.000 0.891 38 L HN 0.140 nan 8.230 nan 0.000 0.431 39 I N -0.624 119.951 120.570 0.008 0.000 2.208 39 I HA -0.344 3.826 4.170 -0.001 0.000 0.245 39 I C 2.445 178.438 176.117 -0.206 0.000 1.097 39 I CA 1.534 62.799 61.300 -0.059 0.000 1.363 39 I CB -0.461 37.606 38.000 0.111 0.000 1.051 39 I HN 0.264 nan 8.210 nan 0.000 0.413 40 K N 0.628 120.963 120.400 -0.108 0.000 2.097 40 K HA -0.209 4.111 4.320 -0.001 0.000 0.205 40 K C 2.164 178.665 176.600 -0.165 0.000 1.050 40 K CA 1.180 57.389 56.287 -0.130 0.000 0.938 40 K CB -0.150 32.300 32.500 -0.084 0.000 0.718 40 K HN 0.268 nan 8.250 nan 0.000 0.442 41 K N 1.227 121.543 120.400 -0.139 0.000 1.984 41 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 41 K C 1.985 178.476 176.600 -0.182 0.000 1.046 41 K CA 1.258 57.467 56.287 -0.130 0.000 0.934 41 K CB -0.066 32.381 32.500 -0.088 0.000 0.717 41 K HN -0.123 nan 8.250 nan 0.000 0.438 42 V N 1.497 121.270 119.914 -0.235 0.000 2.568 42 V HA -0.194 3.925 4.120 -0.001 0.000 0.253 42 V C 2.103 177.941 176.094 -0.426 0.000 1.072 42 V CA 2.116 64.244 62.300 -0.286 0.000 1.084 42 V CB -0.211 31.453 31.823 -0.265 0.000 0.676 42 V HN 0.613 nan 8.190 nan 0.000 0.469 43 S N -1.585 113.760 115.700 -0.591 0.000 2.540 43 S HA 0.111 4.580 4.470 -0.001 0.000 0.218 43 S C 0.496 174.932 174.600 -0.273 0.000 0.977 43 S CA -0.101 57.770 58.200 -0.549 0.000 0.918 43 S CB -0.133 62.581 63.200 -0.810 0.000 0.806 43 S HN 0.663 nan 8.310 nan 0.000 0.496 44 E N 0.753 120.824 120.200 -0.215 0.000 2.240 44 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 44 E C -0.348 176.175 176.600 -0.129 0.000 1.385 44 E CA 0.695 57.010 56.400 -0.142 0.000 0.686 44 E CB -1.815 27.821 29.700 -0.107 0.000 1.125 44 E HN 0.521 nan 8.360 nan 0.000 0.359 48 S N -0.085 115.746 115.700 0.218 0.000 2.512 48 S HA 0.317 4.787 4.470 -0.001 0.000 0.216 48 S C -0.099 174.708 174.600 0.344 0.000 1.006 48 S CA 0.269 58.611 58.200 0.236 0.000 0.915 48 S CB 0.167 63.504 63.200 0.228 0.000 0.824 48 S HN 0.727 nan 8.310 nan 0.000 0.497 49 H N -0.060 119.107 119.070 0.161 0.000 3.012 49 H HA 0.710 5.265 4.556 -0.001 0.000 0.367 49 H C -1.215 174.118 175.328 0.009 0.000 1.211 49 H CA 0.016 56.137 56.048 0.123 0.000 1.139 49 H CB 2.046 31.888 29.762 0.133 0.000 1.838 49 H HN 0.118 nan 8.280 nan 0.000 0.550 50 T N 1.630 115.840 114.554 -0.573 0.000 2.853 50 T HA 0.706 5.056 4.350 -0.001 0.000 0.311 50 T C -1.066 173.411 174.700 -0.372 0.000 1.307 50 T CA 0.102 61.960 62.100 -0.402 0.000 1.019 50 T CB 1.249 69.978 68.868 -0.231 0.000 1.264 50 T HN 1.013 nan 8.240 nan 0.000 0.497 51 G N 1.347 110.122 108.800 -0.041 0.000 2.559 51 G HA2 0.604 4.564 3.960 -0.001 0.000 0.291 51 G HA3 0.604 4.564 3.960 -0.001 0.000 0.291 51 G C -1.960 173.076 174.900 0.227 0.000 1.424 51 G CA -0.684 44.511 45.100 0.157 0.000 0.786 51 G HN 0.828 nan 8.290 nan 0.000 0.485 52 I N 1.196 121.914 120.570 0.247 0.000 2.378 52 I HA 0.342 4.512 4.170 -0.001 0.000 0.291 52 I C -0.183 176.015 176.117 0.135 0.000 0.992 52 I CA -0.926 60.495 61.300 0.202 0.000 1.154 52 I CB 1.767 39.862 38.000 0.158 0.000 1.315 52 I HN 0.174 nan 8.210 nan 0.000 0.448 53 I N 6.708 127.340 120.570 0.105 0.000 2.529 53 I HA 0.207 4.377 4.170 -0.001 0.000 0.284 53 I C 0.075 176.218 176.117 0.043 0.000 1.082 53 I CA -0.157 61.173 61.300 0.050 0.000 1.406 53 I CB 1.232 39.258 38.000 0.044 0.000 1.405 53 I HN 0.174 nan 8.210 nan 0.000 0.548 54 V N 6.788 126.727 119.914 0.043 0.000 2.525 54 V HA 0.325 4.445 4.120 -0.001 0.000 0.299 54 V C 0.006 176.132 176.094 0.053 0.000 1.034 54 V CA -1.067 61.259 62.300 0.044 0.000 0.863 54 V CB 2.063 33.931 31.823 0.074 0.000 0.999 54 V HN 0.544 nan 8.190 nan 0.000 0.423 55 K N 3.433 123.857 120.400 0.041 0.000 2.262 55 K HA 0.357 4.676 4.320 -0.001 0.000 0.282 55 K C -0.163 176.476 176.600 0.064 0.000 1.066 55 K CA 0.092 56.407 56.287 0.046 0.000 0.901 55 K CB 1.369 33.883 32.500 0.023 0.000 1.089 55 K HN 0.872 nan 8.250 nan 0.000 0.476 56 W N 2.809 124.166 121.300 0.094 0.000 2.288 56 W HA 0.474 5.133 4.660 -0.001 0.000 0.325 56 W C 0.936 177.528 176.519 0.120 0.000 1.019 56 W CA -0.560 56.847 57.345 0.103 0.000 1.403 56 W CB -0.451 29.070 29.460 0.103 0.000 1.226 56 W HN 0.974 nan 8.180 nan 0.000 0.391 57 G N 0.728 109.573 108.800 0.075 0.000 2.596 57 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.304 57 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.304 57 G C 0.978 175.879 174.900 0.003 0.000 1.189 57 G CA 2.469 47.600 45.100 0.052 0.000 0.986 57 G HN 2.016 nan 8.290 nan 0.000 0.548 58 E N 0.400 120.558 120.200 -0.069 0.000 2.442 58 E HA 0.183 4.532 4.350 -0.001 0.000 0.195 58 E C 1.179 177.617 176.600 -0.270 0.000 1.030 58 E CA 1.192 57.475 56.400 -0.194 0.000 0.869 58 E CB -0.301 29.231 29.700 -0.279 0.000 0.857 58 E HN 0.772 nan 8.360 nan 0.000 0.505 59 H N -0.006 119.071 119.070 0.012 0.000 2.525 59 H HA 0.408 4.964 4.556 -0.001 0.000 0.339 59 H C -0.592 174.750 175.328 0.022 0.000 1.109 59 H CA 0.034 56.094 56.048 0.021 0.000 1.352 59 H CB 1.558 31.335 29.762 0.025 0.000 1.461 59 H HN 0.114 nan 8.280 nan 0.000 0.533 60 T N 4.939 119.581 114.554 0.146 0.000 2.772 60 T HA 0.404 4.753 4.350 -0.001 0.000 0.288 60 T C 0.543 175.292 174.700 0.083 0.000 0.994 60 T CA -0.663 61.490 62.100 0.089 0.000 0.951 60 T CB 0.547 69.454 68.868 0.066 0.000 0.933 60 T HN 0.233 nan 8.240 nan 0.000 0.447 61 L N 3.202 124.460 121.223 0.057 0.000 2.322 61 L HA 0.753 5.093 4.340 -0.001 0.000 0.269 61 L C -0.372 176.506 176.870 0.014 0.000 1.012 61 L CA -1.243 53.618 54.840 0.035 0.000 0.815 61 L CB 1.508 43.600 42.059 0.055 0.000 1.295 61 L HN 0.475 nan 8.230 nan 0.000 0.438 65 S N 1.090 116.644 115.700 -0.244 0.000 2.422 65 S HA 0.437 4.907 4.470 -0.001 0.000 0.298 65 S C -0.769 174.007 174.600 0.292 0.000 1.118 65 S CA -0.501 57.695 58.200 -0.007 0.000 1.083 65 S CB 0.762 64.044 63.200 0.135 0.000 0.971 65 S HN 0.377 nan 8.310 nan 0.000 0.478 66 V N 5.971 126.052 119.914 0.278 0.000 2.370 66 V HA 0.291 4.411 4.120 -0.001 0.000 0.283 66 V C 0.574 176.845 176.094 0.295 0.000 1.023 66 V CA -0.523 61.952 62.300 0.290 0.000 0.857 66 V CB 1.391 33.327 31.823 0.189 0.000 0.985 66 V HN 0.896 nan 8.190 nan 0.000 0.443 67 E N 2.196 122.548 120.200 0.254 0.000 2.268 67 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 67 E C 1.155 177.838 176.600 0.139 0.000 0.995 67 E CA 1.117 57.629 56.400 0.187 0.000 0.836 67 E CB -0.015 29.774 29.700 0.148 0.000 0.763 67 E HN 0.903 nan 8.360 nan 0.000 0.491 68 D N -0.699 119.778 120.400 0.127 0.000 2.395 68 D HA 0.006 4.645 4.640 -0.001 0.000 0.226 68 D C 0.355 176.715 176.300 0.100 0.000 1.146 68 D CA 0.128 54.181 54.000 0.088 0.000 0.830 68 D CB 0.398 41.216 40.800 0.031 0.000 0.958 68 D HN 0.001 nan 8.370 nan 0.000 0.501 69 D N -0.601 119.908 120.400 0.182 0.000 2.714 69 D HA 0.279 4.918 4.640 -0.001 0.000 0.136 69 D C 0.316 176.665 176.300 0.082 0.000 1.483 69 D CA 1.199 55.257 54.000 0.096 0.000 1.530 69 D CB 0.987 41.797 40.800 0.018 0.000 1.795 69 D HN 0.240 nan 8.370 nan 0.000 0.226 70 G N 0.013 108.810 108.800 -0.005 0.000 2.313 70 G HA2 0.337 4.297 3.960 -0.001 0.000 0.296 70 G HA3 0.337 4.297 3.960 -0.001 0.000 0.296 70 G C -1.685 172.989 174.900 -0.376 0.000 1.356 70 G CA -0.141 44.654 45.100 -0.508 0.000 0.833 70 G HN 0.163 nan 8.290 nan 0.000 0.552 71 V N 1.574 121.185 119.914 -0.505 0.000 2.372 71 V HA 0.550 4.670 4.120 -0.001 0.000 0.261 71 V C 0.680 176.614 176.094 -0.268 0.000 1.055 71 V CA -0.123 61.952 62.300 -0.376 0.000 0.930 71 V CB -0.135 31.477 31.823 -0.353 0.000 1.031 71 V HN 0.905 nan 8.190 nan 0.000 0.479 72 R N 4.486 124.861 120.500 -0.208 0.000 2.888 72 R HA 0.858 5.198 4.340 -0.001 0.000 0.264 72 R C -1.261 175.008 176.300 -0.050 0.000 1.045 72 R CA -1.017 55.018 56.100 -0.109 0.000 0.962 72 R CB 2.550 32.809 30.300 -0.070 0.000 1.210 72 R HN 0.514 nan 8.270 nan 0.000 0.479 73 I N 1.985 122.544 120.570 -0.018 0.000 2.447 73 I HA 0.529 4.698 4.170 -0.001 0.000 0.287 73 I C -1.180 174.925 176.117 -0.021 0.000 1.023 73 I CA -0.864 60.452 61.300 0.026 0.000 1.083 73 I CB 1.891 39.936 38.000 0.074 0.000 1.245 73 I HN 0.669 nan 8.210 nan 0.000 0.434 74 V N 3.786 123.684 119.914 -0.027 0.000 3.181 74 V HA 0.738 4.857 4.120 -0.001 0.000 0.308 74 V C -2.913 173.085 176.094 -0.160 0.000 1.214 74 V CA -2.344 59.867 62.300 -0.150 0.000 1.053 74 V CB 1.465 33.156 31.823 -0.220 0.000 1.069 74 V HN 0.524 nan 8.190 nan 0.000 0.441 75 P HA 0.267 nan 4.420 nan 0.000 0.271 75 P C 0.585 177.857 177.300 -0.047 0.000 1.216 75 P CA -0.147 62.867 63.100 -0.143 0.000 0.771 75 P CB 0.817 32.437 31.700 -0.132 0.000 0.864 76 L N 3.753 124.997 121.223 0.035 0.000 2.127 76 L HA -0.216 4.123 4.340 -0.001 0.000 0.211 76 L C 1.769 178.678 176.870 0.065 0.000 1.089 76 L CA 1.975 56.837 54.840 0.036 0.000 0.757 76 L CB -1.061 41.005 42.059 0.011 0.000 0.899 76 L HN 0.316 nan 8.230 nan 0.000 0.434 77 E N -1.099 119.154 120.200 0.087 0.000 2.147 77 E HA -0.279 4.071 4.350 -0.001 0.000 0.199 77 E C 2.045 178.721 176.600 0.126 0.000 1.005 77 E CA 1.782 58.194 56.400 0.019 0.000 0.810 77 E CB -0.349 29.444 29.700 0.156 0.000 0.736 77 E HN 0.660 nan 8.360 nan 0.000 0.460 78 H N -1.582 117.519 119.070 0.052 0.000 2.319 78 H HA -0.165 4.391 4.556 -0.001 0.000 0.299 78 H C 1.646 177.036 175.328 0.102 0.000 1.092 78 H CA 1.286 57.365 56.048 0.052 0.000 1.302 78 H CB -0.119 29.656 29.762 0.022 0.000 1.373 78 H HN 0.270 nan 8.280 nan 0.000 0.497 79 Y N 0.230 120.665 120.300 0.225 0.000 2.333 79 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 79 Y C 2.421 178.381 175.900 0.099 0.000 1.144 79 Y CA 0.485 58.707 58.100 0.204 0.000 1.228 79 Y CB 0.093 38.631 38.460 0.129 0.000 0.985 79 Y HN 0.248 nan 8.280 nan 0.000 0.542 80 I N -1.040 119.581 120.570 0.086 0.000 2.400 80 I HA -0.157 4.012 4.170 -0.001 0.000 0.248 80 I C 1.894 178.020 176.117 0.015 0.000 1.109 80 I CA 1.110 62.387 61.300 -0.038 0.000 1.425 80 I CB -0.775 37.027 38.000 -0.329 0.000 1.094 80 I HN -0.025 nan 8.210 nan 0.000 0.425 81 K N -0.412 120.000 120.400 0.021 0.000 2.474 81 K HA 0.200 4.519 4.320 -0.001 0.000 0.202 81 K C 0.494 177.098 176.600 0.007 0.000 1.248 81 K CA 0.110 56.406 56.287 0.016 0.000 0.946 81 K CB 0.302 32.807 32.500 0.007 0.000 1.102 81 K HN 0.295 nan 8.250 nan 0.000 0.541 82 N N 0.667 119.361 118.700 -0.009 0.000 2.785 82 N HA 0.085 4.824 4.740 -0.001 0.000 0.224 82 N C -1.779 173.656 175.510 -0.124 0.000 1.448 82 N CA -0.488 52.504 53.050 -0.097 0.000 0.748 82 N CB -0.086 38.272 38.487 -0.215 0.000 1.385 82 N HN 0.223 nan 8.380 nan 0.000 0.538 83 Y N 2.041 122.277 120.300 -0.107 0.000 2.496 83 Y HA 0.218 4.767 4.550 -0.000 0.000 0.334 83 Y C 0.824 176.642 175.900 -0.138 0.000 1.080 83 Y CA 0.316 58.338 58.100 -0.129 0.000 1.355 83 Y CB 0.375 38.819 38.460 -0.026 0.000 1.193 83 Y HN 0.568 nan 8.280 nan 0.000 0.523 84 E N 5.068 124.802 120.200 -0.776 0.000 2.199 84 E HA -0.384 3.966 4.350 -0.001 0.000 0.208 84 E C -0.075 176.324 176.600 -0.335 0.000 1.310 84 E CA 1.042 57.060 56.400 -0.637 0.000 0.709 84 E CB -1.130 28.002 29.700 -0.947 0.000 1.127 84 E HN 0.875 nan 8.360 nan 0.000 0.354 85 N N -1.863 116.679 118.700 -0.264 0.000 2.741 85 N HA -0.259 4.480 4.740 -0.001 0.000 0.251 85 N C 0.692 176.127 175.510 -0.124 0.000 1.112 85 N CA 1.371 54.315 53.050 -0.178 0.000 0.750 85 N CB -1.782 36.623 38.487 -0.138 0.000 1.119 85 N HN 0.552 nan 8.380 nan 0.000 0.561 86 S N -0.527 115.108 115.700 -0.109 0.000 2.558 86 S HA 0.032 4.501 4.470 -0.001 0.000 0.217 86 S C 0.892 175.475 174.600 -0.028 0.000 0.975 86 S CA 0.405 58.580 58.200 -0.041 0.000 0.912 86 S CB 0.212 63.423 63.200 0.018 0.000 0.776 86 S HN 0.317 nan 8.310 nan 0.000 0.526 87 N N 1.833 120.502 118.700 -0.051 0.000 2.708 87 N HA -0.127 4.612 4.740 -0.001 0.000 0.251 87 N C -1.046 174.461 175.510 -0.005 0.000 1.123 87 N CA 1.150 54.177 53.050 -0.038 0.000 0.739 87 N CB -1.627 36.840 38.487 -0.032 0.000 1.113 87 N HN 0.569 nan 8.380 nan 0.000 0.561 88 N N 0.117 118.830 118.700 0.022 0.000 2.455 88 N HA 0.250 4.990 4.740 -0.001 0.000 0.278 88 N C -0.099 175.468 175.510 0.094 0.000 1.291 88 N CA -0.618 52.461 53.050 0.048 0.000 0.780 88 N CB 1.769 40.283 38.487 0.045 0.000 1.520 88 N HN 0.092 nan 8.380 nan 0.000 0.486 89 R N 0.489 121.043 120.500 0.090 0.000 2.679 89 R HA 0.016 4.355 4.340 -0.001 0.000 0.268 89 R C -0.390 176.019 176.300 0.182 0.000 1.044 89 R CA -0.170 56.008 56.100 0.130 0.000 1.105 89 R CB 0.238 30.594 30.300 0.093 0.000 0.989 89 R HN 0.570 nan 8.270 nan 0.000 0.447 90 Y N 3.394 123.737 120.300 0.072 0.000 2.895 90 Y HA -0.179 4.371 4.550 -0.001 0.000 0.334 90 Y C 0.147 176.044 175.900 -0.005 0.000 1.261 90 Y CA 0.559 58.632 58.100 -0.044 0.000 1.560 90 Y CB 0.253 38.683 38.460 -0.050 0.000 1.253 90 Y HN 0.576 nan 8.280 nan 0.000 0.582 91 N N 4.426 122.879 118.700 -0.411 0.000 2.739 91 N HA 0.377 5.116 4.740 -0.001 0.000 0.266 91 N C -0.399 174.784 175.510 -0.544 0.000 1.168 91 N CA 0.853 53.621 53.050 -0.471 0.000 1.055 91 N CB -0.354 37.725 38.487 -0.680 0.000 1.393 91 N HN 0.965 nan 8.380 nan 0.000 0.514 92 G N -0.070 108.666 108.800 -0.106 0.000 2.324 92 G HA2 0.219 4.179 3.960 -0.001 0.000 0.293 92 G HA3 0.219 4.179 3.960 -0.001 0.000 0.293 92 G C -1.512 173.510 174.900 0.205 0.000 1.297 92 G CA -0.428 44.726 45.100 0.091 0.000 0.853 92 G HN 0.465 nan 8.290 nan 0.000 0.535 93 S N -1.102 114.682 115.700 0.140 0.000 2.651 93 S HA 0.880 5.349 4.470 -0.001 0.000 0.291 93 S C -0.398 174.104 174.600 -0.163 0.000 1.141 93 S CA -0.750 57.431 58.200 -0.032 0.000 1.027 93 S CB 1.694 64.857 63.200 -0.062 0.000 1.043 93 S HN 0.831 nan 8.310 nan 0.000 0.530 94 L N 1.328 122.270 121.223 -0.469 0.000 2.381 94 L HA 0.716 5.055 4.340 -0.001 0.000 0.268 94 L C -1.386 175.046 176.870 -0.730 0.000 0.997 94 L CA -0.674 53.902 54.840 -0.440 0.000 0.818 94 L CB 1.509 43.504 42.059 -0.107 0.000 1.310 94 L HN 0.682 nan 8.230 nan 0.000 0.416 95 F N 2.226 122.132 119.950 -0.073 0.000 2.626 95 F HA 0.630 5.157 4.527 -0.001 0.000 0.311 95 F C -0.410 175.474 175.800 0.140 0.000 1.088 95 F CA -0.812 57.238 58.000 0.083 0.000 0.949 95 F CB 2.066 41.107 39.000 0.069 0.000 1.322 95 F HN 0.054 nan 8.300 nan 0.000 0.461 96 I N 1.739 122.565 120.570 0.426 0.000 2.569 96 I HA 0.783 4.952 4.170 -0.001 0.000 0.296 96 I C -0.377 175.947 176.117 0.345 0.000 1.028 96 I CA -0.791 60.717 61.300 0.347 0.000 1.082 96 I CB 1.308 39.469 38.000 0.269 0.000 1.264 96 I HN 0.723 nan 8.210 nan 0.000 0.429 97 A N 6.004 128.988 122.820 0.273 0.000 2.532 97 A HA 0.914 5.233 4.320 -0.001 0.000 0.290 97 A C -0.797 176.890 177.584 0.173 0.000 1.143 97 A CA -0.764 51.408 52.037 0.224 0.000 0.728 97 A CB 2.433 21.590 19.000 0.262 0.000 1.317 97 A HN 0.729 nan 8.150 nan 0.000 0.414 98 R N 0.392 120.975 120.500 0.138 0.000 2.628 98 R HA 0.376 4.716 4.340 -0.001 0.000 0.288 98 R C -1.187 175.210 176.300 0.161 0.000 0.980 98 R CA -0.581 55.612 56.100 0.156 0.000 0.891 98 R CB 1.151 31.524 30.300 0.122 0.000 1.188 98 R HN 0.953 nan 8.270 nan 0.000 0.450 99 H N 2.485 121.638 119.070 0.139 0.000 2.652 99 H HA -0.003 4.553 4.556 -0.001 0.000 0.349 99 H C 0.351 175.745 175.328 0.110 0.000 1.099 99 H CA 0.785 56.910 56.048 0.128 0.000 1.417 99 H CB 1.697 31.547 29.762 0.147 0.000 1.457 99 H HN 0.830 nan 8.280 nan 0.000 0.568 100 E N 3.562 123.850 120.200 0.147 0.000 2.085 100 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 100 E C 2.057 178.802 176.600 0.241 0.000 0.994 100 E CA 1.005 57.511 56.400 0.177 0.000 0.801 100 E CB 0.151 29.943 29.700 0.153 0.000 0.743 100 E HN 0.691 nan 8.360 nan 0.000 0.453 101 L N 0.330 121.788 121.223 0.392 0.000 2.131 101 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 101 L C 2.008 178.932 176.870 0.089 0.000 1.092 101 L CA 0.742 55.673 54.840 0.153 0.000 0.759 101 L CB -0.250 41.815 42.059 0.010 0.000 0.903 101 L HN 0.265 nan 8.230 nan 0.000 0.435 102 L N -0.168 121.133 121.223 0.130 0.000 2.611 102 L HA -0.009 4.331 4.340 -0.001 0.000 0.229 102 L C 2.398 179.317 176.870 0.081 0.000 1.137 102 L CA -0.043 54.846 54.840 0.081 0.000 0.901 102 L CB -0.333 41.783 42.059 0.095 0.000 1.098 102 L HN 0.391 nan 8.230 nan 0.000 0.456 103 Q N 0.339 120.195 119.800 0.092 0.000 2.172 103 Q HA -0.148 4.192 4.340 -0.001 0.000 0.200 103 Q C 0.486 176.513 176.000 0.044 0.000 0.964 103 Q CA 1.395 57.240 55.803 0.070 0.000 0.855 103 Q CB -0.297 28.483 28.738 0.070 0.000 0.918 103 Q HN 0.513 nan 8.270 nan 0.000 0.444 104 N N 0.392 119.114 118.700 0.037 0.000 2.453 104 N HA 0.267 5.007 4.740 -0.001 0.000 0.270 104 N C -1.688 173.829 175.510 0.012 0.000 1.195 104 N CA -0.266 52.797 53.050 0.022 0.000 0.902 104 N CB 1.682 40.181 38.487 0.019 0.000 1.186 104 N HN -0.067 nan 8.380 nan 0.000 0.510 105 V N 1.908 121.829 119.914 0.011 0.000 2.525 105 V HA 0.225 4.344 4.120 -0.001 0.000 0.299 105 V C -0.543 175.549 176.094 -0.004 0.000 1.034 105 V CA -1.219 61.080 62.300 -0.002 0.000 0.863 105 V CB 1.322 33.139 31.823 -0.010 0.000 0.999 105 V HN 0.415 nan 8.190 nan 0.000 0.423 106 N N 2.638 121.333 118.700 -0.009 0.000 2.444 106 N HA 0.087 4.826 4.740 -0.001 0.000 0.255 106 N C 0.317 175.818 175.510 -0.015 0.000 1.255 106 N CA -0.386 52.659 53.050 -0.009 0.000 0.933 106 N CB 1.052 39.534 38.487 -0.008 0.000 1.143 106 N HN 0.473 nan 8.380 nan 0.000 0.453 107 D N -0.929 119.463 120.400 -0.012 0.000 2.351 107 D HA -0.122 4.518 4.640 -0.001 0.000 0.216 107 D C 0.153 176.439 176.300 -0.023 0.000 0.968 107 D CA 1.037 55.027 54.000 -0.017 0.000 0.899 107 D CB -0.127 40.668 40.800 -0.008 0.000 0.907 107 D HN 0.697 nan 8.370 nan 0.000 0.514 108 D N -1.135 119.252 120.400 -0.021 0.000 2.593 108 D HA 0.023 4.663 4.640 -0.001 0.000 0.241 108 D C 0.286 176.569 176.300 -0.030 0.000 1.257 108 D CA -0.324 53.662 54.000 -0.024 0.000 0.828 108 D CB -0.399 40.393 40.800 -0.013 0.000 1.049 108 D HN -0.162 nan 8.370 nan 0.000 0.490 109 S N -0.307 115.372 115.700 -0.035 0.000 2.572 109 S HA -0.001 4.469 4.470 -0.001 0.000 0.267 109 S C 0.514 175.083 174.600 -0.052 0.000 1.361 109 S CA -0.299 57.877 58.200 -0.040 0.000 1.009 109 S CB 1.129 64.303 63.200 -0.043 0.000 0.888 109 S HN 0.288 nan 8.310 nan 0.000 0.553 113 R N 1.690 122.111 120.500 -0.131 0.000 2.096 113 R HA -0.050 4.289 4.340 -0.001 0.000 0.235 113 R C 1.519 177.723 176.300 -0.159 0.000 1.127 113 R CA 2.229 58.252 56.100 -0.128 0.000 0.968 113 R CB -1.382 28.869 30.300 -0.080 0.000 0.861 113 R HN 0.522 nan 8.270 nan 0.000 0.440 114 N N 0.149 118.754 118.700 -0.157 0.000 2.250 114 N HA -0.054 4.685 4.740 -0.001 0.000 0.181 114 N C 1.811 177.189 175.510 -0.220 0.000 1.017 114 N CA 1.286 54.239 53.050 -0.161 0.000 0.866 114 N CB -0.233 38.173 38.487 -0.135 0.000 0.985 114 N HN 0.327 nan 8.380 nan 0.000 0.429 115 L N 1.126 122.185 121.223 -0.273 0.000 1.989 115 L HA -0.113 4.227 4.340 -0.001 0.000 0.211 115 L C 1.867 178.512 176.870 -0.375 0.000 1.071 115 L CA 1.364 55.987 54.840 -0.363 0.000 0.749 115 L CB -0.523 41.273 42.059 -0.437 0.000 0.890 115 L HN -0.037 nan 8.230 nan 0.000 0.431 116 I N -0.226 120.102 120.570 -0.404 0.000 2.226 116 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 116 I C 2.514 178.189 176.117 -0.738 0.000 1.100 116 I CA 1.349 62.262 61.300 -0.644 0.000 1.374 116 I CB -0.758 36.859 38.000 -0.639 0.000 1.057 116 I HN 0.336 nan 8.210 nan 0.000 0.413 117 K N 0.398 120.560 120.400 -0.397 0.000 2.044 117 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 117 K C 2.070 178.610 176.600 -0.101 0.000 1.049 117 K CA 1.872 58.052 56.287 -0.179 0.000 0.927 117 K CB -0.098 32.342 32.500 -0.101 0.000 0.713 117 K HN 0.178 nan 8.250 nan 0.000 0.443 118 V N 0.649 120.474 119.914 -0.149 0.000 2.307 118 V HA -0.155 3.964 4.120 -0.001 0.000 0.245 118 V C 2.483 178.545 176.094 -0.052 0.000 1.045 118 V CA 2.076 64.316 62.300 -0.100 0.000 1.024 118 V CB -0.977 30.751 31.823 -0.158 0.000 0.651 118 V HN 0.626 nan 8.190 nan 0.000 0.449 119 G N -0.221 108.510 108.800 -0.116 0.000 2.446 119 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 119 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 119 G C 1.440 176.520 174.900 0.299 0.000 1.168 119 G CA 0.976 46.130 45.100 0.090 0.000 0.771 119 G HN 0.381 nan 8.290 nan 0.000 0.551 120 F N 2.386 122.369 119.950 0.055 0.000 2.126 120 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 120 F C 3.172 178.991 175.800 0.032 0.000 1.096 120 F CA 1.103 59.124 58.000 0.035 0.000 1.255 120 F CB -1.157 37.849 39.000 0.010 0.000 0.997 120 F HN 0.326 nan 8.300 nan 0.000 0.479 121 S N -0.207 115.627 115.700 0.223 0.000 2.469 121 S HA -0.120 4.350 4.470 -0.001 0.000 0.238 121 S C 1.673 176.348 174.600 0.127 0.000 0.998 121 S CA 0.951 59.231 58.200 0.134 0.000 0.957 121 S CB -0.751 62.502 63.200 0.088 0.000 0.764 121 S HN 0.450 nan 8.310 nan 0.000 0.514 122 L N 0.273 121.592 121.223 0.159 0.000 2.664 122 L HA 0.424 4.764 4.340 -0.001 0.000 0.233 122 L C 0.339 177.266 176.870 0.095 0.000 1.113 122 L CA -0.274 54.659 54.840 0.155 0.000 0.896 122 L CB -0.136 42.029 42.059 0.176 0.000 1.163 122 L HN 0.200 nan 8.230 nan 0.000 0.497 123 L N 2.218 123.492 121.223 0.084 0.000 2.525 123 L HA -0.040 4.300 4.340 -0.001 0.000 0.278 123 L C 0.210 177.058 176.870 -0.036 0.000 1.218 123 L CA 0.180 55.013 54.840 -0.012 0.000 0.878 123 L CB -0.027 42.032 42.059 0.001 0.000 1.127 123 L HN 0.388 nan 8.230 nan 0.000 0.492 124 N N -0.171 118.469 118.700 -0.101 0.000 3.091 124 N HA 0.305 5.045 4.740 -0.001 0.000 0.329 124 N C -0.667 174.773 175.510 -0.118 0.000 1.430 124 N CA -0.957 52.034 53.050 -0.098 0.000 0.755 124 N CB 1.216 39.629 38.487 -0.124 0.000 1.626 124 N HN 0.275 nan 8.380 nan 0.000 0.614 125 S N -1.298 114.342 115.700 -0.100 0.000 2.506 125 S HA 0.618 5.088 4.470 -0.001 0.000 0.245 125 S C 0.207 174.750 174.600 -0.095 0.000 1.088 125 S CA -0.114 58.036 58.200 -0.084 0.000 1.099 125 S CB -1.001 62.168 63.200 -0.052 0.000 0.805 125 S HN 1.096 nan 8.310 nan 0.000 0.461 126 G N 1.089 109.792 108.800 -0.162 0.000 2.675 126 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.686 126 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.686 126 G C -1.156 173.657 174.900 -0.145 0.000 1.215 126 G CA -1.155 43.849 45.100 -0.159 0.000 0.777 126 G HN 0.201 nan 8.290 nan 0.000 0.638 127 Y N 1.324 121.632 120.300 0.013 0.000 2.299 127 Y HA 0.467 5.017 4.550 -0.001 0.000 0.326 127 Y C 1.139 177.047 175.900 0.012 0.000 1.164 127 Y CA -0.058 58.054 58.100 0.020 0.000 1.234 127 Y CB 1.121 39.599 38.460 0.029 0.000 1.219 127 Y HN 0.859 nan 8.280 nan 0.000 0.497 128 D N 0.673 121.186 120.400 0.187 0.000 2.377 128 D HA 0.128 4.767 4.640 -0.001 0.000 0.245 128 D C 0.571 176.922 176.300 0.085 0.000 1.196 128 D CA -0.446 53.615 54.000 0.101 0.000 0.962 128 D CB 0.842 41.684 40.800 0.069 0.000 1.127 128 D HN 0.452 nan 8.370 nan 0.000 0.471 129 K N 0.059 120.491 120.400 0.053 0.000 2.074 129 K HA -0.259 4.060 4.320 -0.001 0.000 0.209 129 K C 1.699 178.314 176.600 0.026 0.000 1.048 129 K CA 1.731 58.040 56.287 0.037 0.000 0.926 129 K CB -0.401 32.115 32.500 0.025 0.000 0.713 129 K HN 0.456 nan 8.250 nan 0.000 0.444 130 N N 1.278 119.993 118.700 0.024 0.000 2.069 130 N HA -0.196 4.543 4.740 -0.001 0.000 0.191 130 N C 1.475 176.985 175.510 -0.001 0.000 1.031 130 N CA 1.721 54.779 53.050 0.013 0.000 0.852 130 N CB 0.062 38.559 38.487 0.016 0.000 1.018 130 N HN 0.238 nan 8.380 nan 0.000 0.423 131 E N -0.426 119.777 120.200 0.004 0.000 2.106 131 E HA -0.106 4.244 4.350 -0.001 0.000 0.192 131 E C 2.039 178.563 176.600 -0.126 0.000 0.984 131 E CA 0.965 57.335 56.400 -0.050 0.000 0.806 131 E CB -0.065 29.640 29.700 0.008 0.000 0.750 131 E HN 0.466 nan 8.360 nan 0.000 0.458 132 I N 1.249 121.781 120.570 -0.063 0.000 2.179 132 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 132 I C 2.557 178.648 176.117 -0.042 0.000 1.088 132 I CA 1.001 62.262 61.300 -0.066 0.000 1.357 132 I CB -0.324 37.685 38.000 0.016 0.000 1.051 132 I HN 0.087 nan 8.210 nan 0.000 0.409 133 A N 0.188 122.998 122.820 -0.017 0.000 1.883 133 A HA -0.297 4.023 4.320 -0.001 0.000 0.217 133 A C 2.274 179.851 177.584 -0.011 0.000 1.186 133 A CA 1.848 53.882 52.037 -0.005 0.000 0.624 133 A CB -0.751 18.250 19.000 0.002 0.000 0.822 133 A HN 0.479 nan 8.150 nan 0.000 0.444 134 Q N -0.688 119.095 119.800 -0.028 0.000 2.084 134 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 134 Q C 2.102 178.081 176.000 -0.034 0.000 0.978 134 Q CA 1.618 57.404 55.803 -0.029 0.000 0.844 134 Q CB -0.347 28.366 28.738 -0.042 0.000 0.898 134 Q HN 0.766 nan 8.270 nan 0.000 0.426 135 I N -0.139 120.382 120.570 -0.081 0.000 2.113 135 I HA -0.275 3.894 4.170 -0.001 0.000 0.238 135 I C 2.213 178.343 176.117 0.022 0.000 1.070 135 I CA 1.005 62.262 61.300 -0.072 0.000 1.332 135 I CB -0.347 37.547 38.000 -0.177 0.000 1.044 135 I HN 0.033 nan 8.210 nan 0.000 0.402 136 V N 1.076 121.005 119.914 0.025 0.000 2.490 136 V HA -0.287 3.833 4.120 -0.001 0.000 0.250 136 V C 2.662 178.801 176.094 0.075 0.000 1.061 136 V CA 1.847 64.188 62.300 0.067 0.000 1.064 136 V CB -1.148 30.707 31.823 0.053 0.000 0.670 136 V HN 0.502 nan 8.190 nan 0.000 0.461 137 A N 0.017 122.868 122.820 0.052 0.000 1.877 137 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 137 A C 2.417 180.049 177.584 0.079 0.000 1.186 137 A CA 1.697 53.766 52.037 0.053 0.000 0.620 137 A CB -0.494 18.527 19.000 0.034 0.000 0.822 137 A HN 0.467 nan 8.150 nan 0.000 0.443 138 R N -0.590 119.967 120.500 0.094 0.000 2.091 138 R HA -0.115 4.224 4.340 -0.001 0.000 0.238 138 R C 2.045 178.484 176.300 0.231 0.000 1.136 138 R CA 1.632 57.822 56.100 0.151 0.000 0.959 138 R CB -0.601 29.787 30.300 0.145 0.000 0.856 138 R HN 0.598 nan 8.270 nan 0.000 0.437 139 I N -0.082 120.646 120.570 0.263 0.000 2.091 139 I HA -0.258 3.911 4.170 -0.001 0.000 0.239 139 I C 2.569 178.809 176.117 0.206 0.000 1.061 139 I CA 1.751 63.265 61.300 0.356 0.000 1.317 139 I CB -0.774 37.421 38.000 0.325 0.000 1.031 139 I HN 0.338 nan 8.210 nan 0.000 0.401 140 G N 0.619 109.494 108.800 0.124 0.000 2.422 140 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.218 140 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.218 140 G C 1.631 176.556 174.900 0.041 0.000 1.146 140 G CA 0.445 45.583 45.100 0.063 0.000 0.769 140 G HN 0.310 nan 8.290 nan 0.000 0.547 141 L N 0.441 121.696 121.223 0.054 0.000 2.554 141 L HA 0.211 4.550 4.340 -0.001 0.000 0.226 141 L C 2.074 178.948 176.870 0.007 0.000 1.137 141 L CA 0.322 55.183 54.840 0.034 0.000 0.863 141 L CB -0.197 41.891 42.059 0.047 0.000 0.985 141 L HN 0.347 nan 8.230 nan 0.000 0.451 142 G N 1.459 110.241 108.800 -0.030 0.000 2.283 142 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.280 142 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.280 142 G C 0.191 175.014 174.900 -0.129 0.000 1.029 142 G CA 0.161 45.106 45.100 -0.259 0.000 0.840 142 G HN 0.351 nan 8.290 nan 0.000 0.505 143 I N 0.922 121.580 120.570 0.147 0.000 2.353 143 I HA 0.490 4.660 4.170 -0.001 0.000 0.293 143 I C 1.418 177.805 176.117 0.450 0.000 0.992 143 I CA -0.231 61.216 61.300 0.246 0.000 1.268 143 I CB 1.308 39.391 38.000 0.138 0.000 1.387 143 I HN 0.151 nan 8.210 nan 0.000 0.478 144 G N 5.028 114.031 108.800 0.339 0.000 2.621 144 G HA2 0.287 4.247 3.960 -0.001 0.000 0.271 144 G HA3 0.287 4.247 3.960 -0.001 0.000 0.271 144 G C -0.168 174.697 174.900 -0.058 0.000 1.236 144 G CA -0.792 44.301 45.100 -0.011 0.000 0.958 144 G HN 0.760 nan 8.290 nan 0.000 0.512 145 R N -1.582 118.829 120.500 -0.150 0.000 2.272 145 R HA 0.445 4.785 4.340 -0.001 0.000 0.334 145 R C 0.828 177.080 176.300 -0.080 0.000 1.117 145 R CA 0.211 56.236 56.100 -0.124 0.000 0.966 145 R CB -0.404 29.776 30.300 -0.201 0.000 1.049 145 R HN 0.728 nan 8.270 nan 0.000 0.477 146 H N 1.683 120.725 119.070 -0.045 0.000 2.562 146 H HA 0.148 4.703 4.556 -0.001 0.000 0.267 146 H C 0.948 176.263 175.328 -0.022 0.000 0.959 146 H CA 0.788 56.823 56.048 -0.022 0.000 1.204 146 H CB 0.158 29.918 29.762 -0.003 0.000 1.430 146 H HN 0.869 nan 8.280 nan 0.000 0.545 147 E N 0.006 120.188 120.200 -0.031 0.000 2.284 147 E HA 0.478 4.828 4.350 -0.001 0.000 0.255 147 E C 0.556 177.135 176.600 -0.035 0.000 1.052 147 E CA 0.043 56.428 56.400 -0.025 0.000 0.904 147 E CB -0.457 29.231 29.700 -0.021 0.000 1.217 147 E HN 0.804 nan 8.360 nan 0.000 0.438 148 D N 0.412 120.798 120.400 -0.023 0.000 2.494 148 D HA 0.218 4.858 4.640 -0.001 0.000 0.249 148 D C 0.418 176.701 176.300 -0.029 0.000 1.223 148 D CA 0.413 54.401 54.000 -0.020 0.000 0.865 148 D CB -1.100 39.699 40.800 -0.003 0.000 0.974 148 D HN 0.533 nan 8.370 nan 0.000 0.491 149 N N -0.860 117.803 118.700 -0.061 0.000 2.434 149 N HA 0.146 4.885 4.740 -0.001 0.000 0.266 149 N C -0.155 175.267 175.510 -0.145 0.000 1.223 149 N CA -0.690 52.318 53.050 -0.071 0.000 0.972 149 N CB 0.760 39.205 38.487 -0.072 0.000 1.207 149 N HN -0.045 nan 8.380 nan 0.000 0.525 150 N N -0.299 118.349 118.700 -0.087 0.000 2.546 150 N HA 0.104 4.843 4.740 -0.001 0.000 0.286 150 N C -1.100 174.388 175.510 -0.038 0.000 1.259 150 N CA -0.026 52.984 53.050 -0.067 0.000 0.939 150 N CB 0.116 38.700 38.487 0.161 0.000 1.243 150 N HN 0.631 nan 8.380 nan 0.000 0.511 151 E N 0.536 120.586 120.200 -0.249 0.000 2.129 151 E HA 0.273 4.622 4.350 -0.001 0.000 0.268 151 E C -1.075 175.354 176.600 -0.285 0.000 0.900 151 E CA -0.446 55.870 56.400 -0.140 0.000 0.755 151 E CB 1.138 30.719 29.700 -0.198 0.000 1.117 151 E HN 0.144 nan 8.360 nan 0.000 0.410 152 Y N 1.880 122.247 120.300 0.111 0.000 2.350 152 Y HA 0.367 4.917 4.550 -0.001 0.000 0.338 152 Y C 0.335 176.291 175.900 0.094 0.000 0.961 152 Y CA -0.907 57.267 58.100 0.123 0.000 1.100 152 Y CB 1.084 39.699 38.460 0.257 0.000 1.179 152 Y HN 0.388 nan 8.280 nan 0.000 0.454 153 I N 3.140 123.812 120.570 0.170 0.000 2.696 153 I HA -0.113 4.056 4.170 -0.001 0.000 0.284 153 I C 1.548 177.814 176.117 0.249 0.000 1.129 153 I CA -0.193 61.209 61.300 0.171 0.000 1.410 153 I CB 0.725 38.763 38.000 0.063 0.000 1.399 153 I HN 0.981 nan 8.210 nan 0.000 0.579 154 C N 1.763 121.229 119.300 0.277 0.000 2.363 154 C HA -0.214 4.245 4.460 -0.001 0.000 0.274 154 C C 2.851 177.956 174.990 0.192 0.000 1.183 154 C CA 1.201 60.370 59.018 0.252 0.000 1.771 154 C CB -1.879 25.995 27.740 0.223 0.000 2.059 154 C HN 0.948 nan 8.230 nan 0.000 0.455 155 S N 1.539 117.317 115.700 0.130 0.000 2.402 155 S HA -0.175 4.294 4.470 -0.001 0.000 0.229 155 S C 1.619 176.251 174.600 0.053 0.000 1.021 155 S CA 1.604 59.833 58.200 0.048 0.000 0.974 155 S CB -0.801 62.423 63.200 0.039 0.000 0.800 155 S HN 0.808 nan 8.310 nan 0.000 0.484 156 E N 0.547 120.794 120.200 0.079 0.000 2.077 156 E HA -0.093 4.257 4.350 -0.001 0.000 0.193 156 E C 1.707 178.446 176.600 0.231 0.000 0.989 156 E CA 1.327 57.801 56.400 0.124 0.000 0.800 156 E CB -0.298 29.476 29.700 0.124 0.000 0.746 156 E HN 0.659 nan 8.360 nan 0.000 0.452 157 F N 1.299 121.299 119.950 0.084 0.000 2.084 157 F HA -0.201 4.325 4.527 -0.000 0.000 0.296 157 F C 2.139 177.922 175.800 -0.028 0.000 1.111 157 F CA 1.072 58.989 58.000 -0.138 0.000 1.224 157 F CB -0.477 38.436 39.000 -0.146 0.000 0.991 157 F HN -0.230 nan 8.300 nan 0.000 0.471 158 V N 1.129 121.026 119.914 -0.029 0.000 2.324 158 V HA -0.391 3.729 4.120 -0.001 0.000 0.250 158 V C 2.239 178.403 176.094 0.118 0.000 1.060 158 V CA 2.362 64.652 62.300 -0.018 0.000 1.042 158 V CB -1.171 30.706 31.823 0.089 0.000 0.650 158 V HN 0.495 nan 8.190 nan 0.000 0.450 159 N N -0.046 118.723 118.700 0.114 0.000 2.084 159 N HA -0.187 4.553 4.740 -0.001 0.000 0.190 159 N C 1.850 177.430 175.510 0.118 0.000 1.030 159 N CA 1.420 54.610 53.050 0.233 0.000 0.849 159 N CB -0.163 38.426 38.487 0.170 0.000 1.012 159 N HN 0.368 nan 8.380 nan 0.000 0.423 160 E N 0.075 120.270 120.200 -0.008 0.000 2.085 160 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 160 E C 2.210 178.723 176.600 -0.145 0.000 0.994 160 E CA 0.929 57.294 56.400 -0.059 0.000 0.801 160 E CB -0.718 28.941 29.700 -0.069 0.000 0.743 160 E HN 0.487 nan 8.360 nan 0.000 0.453 161 C N -0.029 119.097 119.300 -0.290 0.000 2.432 161 C HA -0.119 4.340 4.460 -0.001 0.000 0.277 161 C C 2.551 177.382 174.990 -0.264 0.000 1.249 161 C CA 0.409 59.219 59.018 -0.346 0.000 1.725 161 C CB -1.402 26.025 27.740 -0.521 0.000 2.028 161 C HN 0.306 nan 8.230 nan 0.000 0.477 162 F N 1.257 121.115 119.950 -0.155 0.000 2.186 162 F HA -0.095 4.432 4.527 -0.001 0.000 0.299 162 F C 2.440 178.127 175.800 -0.188 0.000 1.090 162 F CA 1.799 59.699 58.000 -0.168 0.000 1.307 162 F CB -0.492 38.422 39.000 -0.143 0.000 1.019 162 F HN 0.184 nan 8.300 nan 0.000 0.489 163 K N 0.780 121.202 120.400 0.037 0.000 2.044 163 K HA -0.202 4.118 4.320 -0.001 0.000 0.210 163 K C 1.510 178.075 176.600 -0.059 0.000 1.049 163 K CA 1.455 57.729 56.287 -0.022 0.000 0.927 163 K CB -0.072 32.430 32.500 0.003 0.000 0.713 163 K HN 0.044 nan 8.250 nan 0.000 0.443 164 K N 0.999 121.351 120.400 -0.078 0.000 2.569 164 K HA -0.024 4.296 4.320 -0.001 0.000 0.193 164 K C 1.207 177.734 176.600 -0.120 0.000 1.026 164 K CA 0.588 56.820 56.287 -0.091 0.000 1.093 164 K CB 0.019 32.465 32.500 -0.089 0.000 0.849 164 K HN 0.505 nan 8.250 nan 0.000 0.509 165 I N -5.003 115.483 120.570 -0.140 0.000 3.817 165 I HA 0.346 4.516 4.170 -0.001 0.000 0.325 165 I C 0.645 176.684 176.117 -0.129 0.000 1.550 165 I CA -0.240 60.971 61.300 -0.148 0.000 1.100 165 I CB 0.770 38.647 38.000 -0.205 0.000 1.216 165 I HN 0.084 nan 8.210 nan 0.000 0.481 166 G N 1.416 110.150 108.800 -0.110 0.000 2.199 166 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.254 166 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.254 166 G C 0.165 174.982 174.900 -0.137 0.000 0.982 166 G CA 0.110 45.146 45.100 -0.107 0.000 0.632 166 G HN 0.318 nan 8.290 nan 0.000 0.529 167 V N 1.866 121.680 119.914 -0.167 0.000 2.372 167 V HA 0.636 4.756 4.120 -0.001 0.000 0.261 167 V C 0.711 176.610 176.094 -0.325 0.000 1.055 167 V CA 0.555 62.692 62.300 -0.272 0.000 0.930 167 V CB 0.393 32.007 31.823 -0.348 0.000 1.031 167 V HN 0.791 nan 8.190 nan 0.000 0.479 168 E N 4.618 124.649 120.200 -0.282 0.000 2.277 168 E HA 0.702 5.052 4.350 -0.001 0.000 0.274 168 E C -1.120 175.294 176.600 -0.310 0.000 1.022 168 E CA -0.550 55.721 56.400 -0.216 0.000 0.853 168 E CB 1.290 30.938 29.700 -0.087 0.000 1.086 168 E HN 0.471 nan 8.360 nan 0.000 0.397 169 F N -0.444 119.506 119.950 -0.001 0.000 2.469 169 F HA 0.506 5.032 4.527 -0.001 0.000 0.332 169 F C 1.207 176.996 175.800 -0.019 0.000 1.103 169 F CA -0.997 57.002 58.000 -0.002 0.000 0.979 169 F CB 1.812 40.795 39.000 -0.029 0.000 1.137 169 F HN 0.646 nan 8.300 nan 0.000 0.463 170 L N 2.629 123.976 121.223 0.206 0.000 2.717 170 L HA 0.371 4.711 4.340 -0.001 0.000 0.281 170 L C 0.855 177.672 176.870 -0.089 0.000 1.329 170 L CA 0.895 55.780 54.840 0.075 0.000 1.202 170 L CB -2.142 39.976 42.059 0.099 0.000 1.425 170 L HN 0.935 nan 8.230 nan 0.000 0.438 171 T N -0.545 113.944 114.554 -0.107 0.000 3.855 171 T HA 0.458 4.808 4.350 -0.001 0.000 0.306 171 T C 1.155 175.729 174.700 -0.210 0.000 1.575 171 T CA 0.423 62.376 62.100 -0.245 0.000 1.214 171 T CB -0.680 68.140 68.868 -0.080 0.000 1.262 171 T HN 0.961 nan 8.240 nan 0.000 0.883 172 D N 1.272 121.499 120.400 -0.288 0.000 2.091 172 D HA 0.297 4.936 4.640 -0.001 0.000 0.199 172 D C 1.779 178.078 176.300 -0.002 0.000 0.980 172 D CA 1.244 55.193 54.000 -0.084 0.000 0.831 172 D CB -0.876 39.924 40.800 0.000 0.000 0.987 172 D HN 0.912 nan 8.370 nan 0.000 0.460 177 I N 4.003 124.461 120.570 -0.185 0.000 2.586 177 I HA 0.493 4.663 4.170 -0.001 0.000 0.288 177 I C -1.841 174.288 176.117 0.021 0.000 1.147 177 I CA -0.227 61.085 61.300 0.020 0.000 1.047 177 I CB 0.951 38.917 38.000 -0.057 0.000 1.244 177 I HN 0.448 nan 8.210 nan 0.000 0.429 178 F N 7.510 127.741 119.950 0.468 0.000 2.509 178 F HA 0.585 5.112 4.527 -0.001 0.000 0.334 178 F C -1.651 174.206 175.800 0.095 0.000 1.060 178 F CA -1.792 56.375 58.000 0.279 0.000 0.997 178 F CB 0.474 39.609 39.000 0.227 0.000 1.271 178 F HN 0.292 nan 8.300 nan 0.000 0.488 179 P HA -0.205 nan 4.420 nan 0.000 0.216 179 P C 1.427 178.671 177.300 -0.093 0.000 1.150 179 P CA 1.514 64.627 63.100 0.021 0.000 0.843 179 P CB 0.234 31.975 31.700 0.068 0.000 0.787 180 E N -0.438 119.756 120.200 -0.009 0.000 2.114 180 E HA -0.256 4.093 4.350 -0.001 0.000 0.199 180 E C 1.713 178.212 176.600 -0.168 0.000 1.008 180 E CA 1.819 58.164 56.400 -0.092 0.000 0.810 180 E CB -0.968 28.647 29.700 -0.141 0.000 0.739 180 E HN 0.421 nan 8.360 nan 0.000 0.456 181 H N -0.854 118.208 119.070 -0.013 0.000 2.457 181 H HA 0.049 4.604 4.556 -0.001 0.000 0.294 181 H C 1.979 177.194 175.328 -0.189 0.000 1.064 181 H CA 1.346 57.365 56.048 -0.049 0.000 1.330 181 H CB 0.022 29.793 29.762 0.015 0.000 1.395 181 H HN 0.212 nan 8.280 nan 0.000 0.541 182 I N 0.142 120.560 120.570 -0.252 0.000 2.233 182 I HA -0.188 3.981 4.170 -0.001 0.000 0.243 182 I C 2.665 178.579 176.117 -0.339 0.000 1.093 182 I CA 0.785 61.755 61.300 -0.550 0.000 1.380 182 I CB -0.332 37.227 38.000 -0.736 0.000 1.067 182 I HN 0.300 nan 8.210 nan 0.000 0.413 183 A N 0.944 123.530 122.820 -0.391 0.000 1.908 183 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 183 A C 2.429 179.956 177.584 -0.096 0.000 1.181 183 A CA 2.104 53.917 52.037 -0.373 0.000 0.627 183 A CB -0.846 17.644 19.000 -0.850 0.000 0.818 183 A HN 0.451 nan 8.150 nan 0.000 0.445 184 A N -0.804 121.954 122.820 -0.103 0.000 2.167 184 A HA 0.042 4.361 4.320 -0.001 0.000 0.214 184 A C 1.022 178.508 177.584 -0.164 0.000 1.151 184 A CA 0.543 52.528 52.037 -0.086 0.000 0.735 184 A CB -0.386 18.568 19.000 -0.077 0.000 0.802 184 A HN 0.538 nan 8.150 nan 0.000 0.467 185 D N -0.720 119.622 120.400 -0.096 0.000 2.458 185 D HA 0.005 4.645 4.640 -0.001 0.000 0.243 185 D C 0.507 176.716 176.300 -0.150 0.000 1.146 185 D CA 0.171 54.131 54.000 -0.066 0.000 0.877 185 D CB 0.356 41.261 40.800 0.175 0.000 1.176 185 D HN 0.516 nan 8.370 nan 0.000 0.461 186 H N 2.081 121.097 119.070 -0.090 0.000 2.489 186 H HA -0.112 4.443 4.556 -0.001 0.000 0.295 186 H C 0.923 176.048 175.328 -0.337 0.000 1.082 186 H CA 1.316 57.224 56.048 -0.233 0.000 1.295 186 H CB 0.175 29.747 29.762 -0.316 0.000 1.380 186 H HN 0.579 nan 8.280 nan 0.000 0.548 187 H N -1.040 117.998 119.070 -0.054 0.000 2.539 187 H HA 0.150 4.706 4.556 -0.001 0.000 0.267 187 H C -0.099 174.988 175.328 -0.403 0.000 0.982 187 H CA -0.148 55.738 56.048 -0.269 0.000 1.146 187 H CB 0.658 30.152 29.762 -0.447 0.000 1.382 187 H HN 0.025 nan 8.280 nan 0.000 0.577 188 V N 2.692 122.521 119.914 -0.141 0.000 2.350 188 V HA 0.171 4.290 4.120 -0.001 0.000 0.276 188 V C -0.254 175.807 176.094 -0.054 0.000 1.028 188 V CA -0.456 61.794 62.300 -0.084 0.000 0.860 188 V CB 1.012 32.828 31.823 -0.012 0.000 0.990 188 V HN 0.242 nan 8.190 nan 0.000 0.453 189 L N 7.793 128.993 121.223 -0.039 0.000 2.307 189 L HA 0.524 4.864 4.340 -0.001 0.000 0.284 189 L C -2.445 174.373 176.870 -0.085 0.000 1.023 189 L CA -1.932 52.865 54.840 -0.072 0.000 0.810 189 L CB 1.857 43.895 42.059 -0.035 0.000 1.231 189 L HN 0.388 nan 8.230 nan 0.000 0.423 190 P HA 0.241 nan 4.420 nan 0.000 0.275 190 P C 0.195 177.457 177.300 -0.063 0.000 1.227 190 P CA -0.040 62.888 63.100 -0.287 0.000 0.781 190 P CB 1.368 32.627 31.700 -0.737 0.000 0.906 191 I N 0.963 121.577 120.570 0.073 0.000 3.136 191 I HA 0.333 4.502 4.170 -0.001 0.000 0.262 191 I C 0.745 176.932 176.117 0.117 0.000 1.132 191 I CA 0.451 61.803 61.300 0.088 0.000 1.450 191 I CB 0.226 38.294 38.000 0.113 0.000 1.315 191 I HN 0.343 nan 8.210 nan 0.000 0.460 192 A N 0.252 123.193 122.820 0.203 0.000 2.608 192 A HA 0.457 4.776 4.320 -0.001 0.000 0.292 192 A C -1.280 176.488 177.584 0.307 0.000 1.066 192 A CA -0.407 51.755 52.037 0.209 0.000 0.676 192 A CB 1.178 20.260 19.000 0.138 0.000 1.277 192 A HN 0.150 nan 8.150 nan 0.000 0.413 193 Q N 0.912 120.857 119.800 0.242 0.000 2.235 193 Q HA 0.633 4.972 4.340 -0.001 0.000 0.250 193 Q C -1.006 174.980 176.000 -0.023 0.000 0.909 193 Q CA -0.486 55.318 55.803 0.001 0.000 0.910 193 Q CB 0.728 29.446 28.738 -0.033 0.000 1.223 193 Q HN 0.643 nan 8.270 nan 0.000 0.432 194 I N 3.385 123.903 120.570 -0.086 0.000 2.371 194 I HA 0.119 4.288 4.170 -0.001 0.000 0.290 194 I C 0.765 176.882 176.117 -0.000 0.000 1.028 194 I CA -0.215 61.101 61.300 0.027 0.000 1.345 194 I CB 1.005 39.066 38.000 0.102 0.000 1.407 194 I HN 0.776 nan 8.210 nan 0.000 0.501 195 E N 0.000 120.226 120.200 0.044 0.000 2.725 195 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 195 E CA 0.000 56.419 56.400 0.032 0.000 0.976 195 E CB 0.000 29.729 29.700 0.049 0.000 0.812 195 E HN 0.000 nan 8.360 nan 0.000 0.440