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 3o6o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTETFAFQAE INQLMSLIIN TFYSNKEIFL RELISNSSDA CDKIRYQSLT DATA SEQUENCE NQSVLGDEPH LRIRVIPDRV NKTLTVEDSG IGMTKADLVN NLGTIARSGT DATA SEQUENCE KSFMEALEAG GDMSMIGQFG VGFYSAYLVA DRVTVVSKNN EDDAYTWESS DATA SEQUENCE AGGTFTVTST PXXDLKRGTR IVLHLKEDQQ EYLEERRLKD LIKKHSEFIG DATA SEQUENCE YDIELMV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 T N 4.073 118.622 114.554 -0.007 0.000 2.761 2 T HA 0.390 4.740 4.350 0.001 0.000 0.296 2 T C -0.418 174.233 174.700 -0.081 0.000 0.934 2 T CA -0.235 61.855 62.100 -0.016 0.000 1.091 2 T CB 0.188 69.040 68.868 -0.027 0.000 0.896 2 T HN 0.596 nan 8.240 nan 0.000 0.515 3 E N 2.131 122.273 120.200 -0.096 0.000 2.204 3 E HA 0.416 4.767 4.350 0.001 0.000 0.276 3 E C -0.400 175.889 176.600 -0.519 0.000 0.974 3 E CA -0.672 55.540 56.400 -0.313 0.000 0.815 3 E CB 1.308 30.859 29.700 -0.247 0.000 1.119 3 E HN 0.414 nan 8.360 nan 0.000 0.393 4 T N 2.713 116.811 114.554 -0.759 0.000 2.829 4 T HA 0.529 4.880 4.350 0.001 0.000 0.280 4 T C -0.941 173.130 174.700 -1.048 0.000 0.999 4 T CA -0.562 61.112 62.100 -0.710 0.000 0.983 4 T CB 0.376 68.999 68.868 -0.408 0.000 0.968 4 T HN 0.218 nan 8.240 nan 0.000 0.446 5 F N 0.973 120.447 119.950 -0.793 0.000 2.563 5 F HA 0.712 5.240 4.527 0.002 0.000 0.316 5 F C 0.358 175.693 175.800 -0.774 0.000 1.076 5 F CA -1.332 56.161 58.000 -0.844 0.000 0.921 5 F CB 1.441 39.747 39.000 -1.158 0.000 1.209 5 F HN 0.612 nan 8.300 nan 0.000 0.462 6 A N 2.144 124.850 122.820 -0.190 0.000 2.331 6 A HA 0.639 4.959 4.320 0.001 0.000 0.283 6 A C -0.826 176.818 177.584 0.100 0.000 1.142 6 A CA -0.342 51.661 52.037 -0.057 0.000 0.812 6 A CB 0.007 19.015 19.000 0.015 0.000 1.074 6 A HN 0.546 nan 8.150 nan 0.000 0.497 7 F N 0.712 120.839 119.950 0.294 0.000 2.444 7 F HA 0.179 4.707 4.527 0.001 0.000 0.331 7 F C 1.419 177.328 175.800 0.182 0.000 1.167 7 F CA 0.608 58.809 58.000 0.334 0.000 1.262 7 F CB 0.644 39.794 39.000 0.250 0.000 1.196 7 F HN 0.608 nan 8.300 nan 0.000 0.583 8 Q N 0.872 120.890 119.800 0.363 0.000 2.421 8 Q HA 0.248 4.589 4.340 0.001 0.000 0.255 8 Q C 1.142 177.234 176.000 0.153 0.000 1.013 8 Q CA 0.104 56.026 55.803 0.198 0.000 0.895 8 Q CB 0.752 29.578 28.738 0.147 0.000 1.271 8 Q HN 0.835 nan 8.270 nan 0.000 0.460 9 A N 2.590 125.467 122.820 0.095 0.000 1.927 9 A HA -0.309 4.012 4.320 0.001 0.000 0.220 9 A C 1.714 179.310 177.584 0.020 0.000 1.185 9 A CA 2.187 54.257 52.037 0.056 0.000 0.639 9 A CB -0.424 18.597 19.000 0.036 0.000 0.820 9 A HN 0.842 nan 8.150 nan 0.000 0.451 10 E N -0.192 120.012 120.200 0.007 0.000 2.077 10 E HA -0.135 4.216 4.350 0.001 0.000 0.193 10 E C 1.867 178.416 176.600 -0.085 0.000 0.989 10 E CA 1.193 57.574 56.400 -0.032 0.000 0.800 10 E CB -0.240 29.446 29.700 -0.024 0.000 0.746 10 E HN 0.590 nan 8.360 nan 0.000 0.452 11 I N 1.107 121.626 120.570 -0.085 0.000 2.252 11 I HA -0.181 3.990 4.170 0.001 0.000 0.245 11 I C 2.071 178.002 176.117 -0.311 0.000 1.102 11 I CA 1.143 62.296 61.300 -0.244 0.000 1.385 11 I CB -1.306 36.593 38.000 -0.168 0.000 1.064 11 I HN 0.150 nan 8.210 nan 0.000 0.414 12 N N 1.182 119.796 118.700 -0.144 0.000 2.104 12 N HA -0.224 4.517 4.740 0.001 0.000 0.190 12 N C 1.871 177.303 175.510 -0.131 0.000 1.024 12 N CA 1.537 54.513 53.050 -0.124 0.000 0.853 12 N CB -0.076 38.438 38.487 0.046 0.000 1.008 12 N HN 0.366 nan 8.380 nan 0.000 0.424 13 Q N -0.627 119.115 119.800 -0.098 0.000 2.061 13 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 13 Q C 1.992 177.922 176.000 -0.116 0.000 0.984 13 Q CA 1.393 57.143 55.803 -0.088 0.000 0.846 13 Q CB -0.256 28.439 28.738 -0.073 0.000 0.902 13 Q HN 0.380 nan 8.270 nan 0.000 0.421 14 L N 0.264 121.394 121.223 -0.154 0.000 2.046 14 L HA -0.183 4.158 4.340 0.001 0.000 0.208 14 L C 2.101 178.878 176.870 -0.155 0.000 1.077 14 L CA 1.720 56.471 54.840 -0.147 0.000 0.747 14 L CB -0.258 41.691 42.059 -0.183 0.000 0.896 14 L HN 0.237 nan 8.230 nan 0.000 0.432 15 M N -1.668 117.779 119.600 -0.255 0.000 2.132 15 M HA -0.189 4.291 4.480 0.001 0.000 0.263 15 M C 2.512 178.705 176.300 -0.178 0.000 1.065 15 M CA 1.859 56.995 55.300 -0.274 0.000 1.122 15 M CB -0.506 31.812 32.600 -0.469 0.000 1.365 15 M HN 0.404 nan 8.290 nan 0.000 0.411 16 S N 0.860 116.478 115.700 -0.136 0.000 2.368 16 S HA -0.142 4.329 4.470 0.001 0.000 0.225 16 S C 1.824 176.400 174.600 -0.039 0.000 1.030 16 S CA 1.148 59.304 58.200 -0.074 0.000 0.999 16 S CB -0.274 62.894 63.200 -0.053 0.000 0.844 16 S HN 0.471 nan 8.310 nan 0.000 0.459 17 L N 0.630 121.826 121.223 -0.046 0.000 2.056 17 L HA 0.026 4.367 4.340 0.001 0.000 0.207 17 L C 2.132 179.007 176.870 0.008 0.000 1.078 17 L CA 1.548 56.374 54.840 -0.023 0.000 0.749 17 L CB -0.288 41.737 42.059 -0.057 0.000 0.901 17 L HN 0.381 nan 8.230 nan 0.000 0.433 18 I N -0.453 120.126 120.570 0.015 0.000 2.233 18 I HA -0.295 3.876 4.170 0.001 0.000 0.243 18 I C 2.391 178.547 176.117 0.064 0.000 1.093 18 I CA 1.460 62.798 61.300 0.063 0.000 1.380 18 I CB -0.166 37.899 38.000 0.109 0.000 1.067 18 I HN 0.259 nan 8.210 nan 0.000 0.413 19 I N 0.834 121.433 120.570 0.048 0.000 2.454 19 I HA -0.258 3.913 4.170 0.001 0.000 0.254 19 I C 1.597 177.724 176.117 0.017 0.000 1.156 19 I CA 1.440 62.775 61.300 0.058 0.000 1.433 19 I CB -0.112 37.917 38.000 0.049 0.000 1.082 19 I HN 0.295 nan 8.210 nan 0.000 0.432 20 N N -0.120 118.592 118.700 0.020 0.000 2.236 20 N HA 0.043 4.783 4.740 0.001 0.000 0.196 20 N C 0.417 175.961 175.510 0.057 0.000 1.114 20 N CA 0.111 53.179 53.050 0.030 0.000 0.859 20 N CB 0.341 38.871 38.487 0.072 0.000 0.982 20 N HN 0.176 nan 8.380 nan 0.000 0.493 21 T N -0.448 114.136 114.554 0.050 0.000 2.918 21 T HA 0.168 4.519 4.350 0.001 0.000 0.302 21 T C 0.494 175.216 174.700 0.037 0.000 1.045 21 T CA 0.046 62.224 62.100 0.129 0.000 1.114 21 T CB 0.350 69.295 68.868 0.128 0.000 0.965 21 T HN 0.007 nan 8.240 nan 0.000 0.540 22 F N 3.237 123.249 119.950 0.104 0.000 2.668 22 F HA 0.273 4.801 4.527 0.001 0.000 0.297 22 F C 0.252 176.134 175.800 0.138 0.000 1.124 22 F CA -0.779 57.279 58.000 0.097 0.000 1.353 22 F CB -0.040 38.998 39.000 0.063 0.000 0.992 22 F HN 0.583 nan 8.300 nan 0.000 0.524 23 Y N 1.648 122.026 120.300 0.131 0.000 2.810 23 Y HA -0.092 4.459 4.550 0.001 0.000 0.332 23 Y C 1.767 177.725 175.900 0.096 0.000 1.243 23 Y CA -0.268 57.897 58.100 0.108 0.000 1.537 23 Y CB 0.842 39.358 38.460 0.094 0.000 1.265 23 Y HN 0.180 nan 8.280 nan 0.000 0.572 24 S N 2.141 117.599 115.700 -0.404 0.000 2.607 24 S HA -0.032 4.438 4.470 0.001 0.000 0.224 24 S C 0.554 174.894 174.600 -0.433 0.000 0.969 24 S CA 0.603 58.613 58.200 -0.317 0.000 0.927 24 S CB -0.231 62.860 63.200 -0.181 0.000 0.772 24 S HN 0.708 nan 8.310 nan 0.000 0.533 25 N N 0.833 119.002 118.700 -0.885 0.000 2.679 25 N HA 0.327 5.068 4.740 0.001 0.000 0.302 25 N C 0.326 175.796 175.510 -0.065 0.000 1.941 25 N CA -0.341 52.463 53.050 -0.410 0.000 0.875 25 N CB 0.357 38.655 38.487 -0.314 0.000 1.278 25 N HN 0.184 nan 8.380 nan 0.000 0.490 26 K N -0.041 120.400 120.400 0.068 0.000 2.360 26 K HA -0.156 4.165 4.320 0.001 0.000 0.201 26 K C 1.266 178.028 176.600 0.270 0.000 1.046 26 K CA 1.047 57.475 56.287 0.235 0.000 0.945 26 K CB 0.206 32.807 32.500 0.168 0.000 0.750 26 K HN 0.594 nan 8.250 nan 0.000 0.464 27 E N 1.641 121.993 120.200 0.253 0.000 2.333 27 E HA -0.209 4.142 4.350 0.001 0.000 0.198 27 E C 1.808 178.389 176.600 -0.032 0.000 1.007 27 E CA 1.089 57.593 56.400 0.175 0.000 0.845 27 E CB -0.776 29.080 29.700 0.260 0.000 0.766 27 E HN 0.545 nan 8.360 nan 0.000 0.507 28 I N -0.005 120.607 120.570 0.070 0.000 2.530 28 I HA -0.224 3.947 4.170 0.001 0.000 0.257 28 I C 2.464 178.512 176.117 -0.114 0.000 1.179 28 I CA 1.138 62.428 61.300 -0.015 0.000 1.440 28 I CB -0.948 37.111 38.000 0.099 0.000 1.087 28 I HN 0.128 nan 8.210 nan 0.000 0.440 29 F N 1.631 121.518 119.950 -0.104 0.000 2.091 29 F HA -0.221 4.307 4.527 0.002 0.000 0.299 29 F C 2.028 177.739 175.800 -0.149 0.000 1.103 29 F CA 1.621 59.529 58.000 -0.153 0.000 1.228 29 F CB -1.155 37.714 39.000 -0.219 0.000 0.984 29 F HN 0.129 nan 8.300 nan 0.000 0.477 30 L N 1.118 121.465 121.223 -1.461 0.000 2.046 30 L HA -0.097 4.244 4.340 0.001 0.000 0.208 30 L C 2.852 179.474 176.870 -0.413 0.000 1.077 30 L CA 2.035 56.276 54.840 -0.999 0.000 0.747 30 L CB -0.942 40.520 42.059 -0.994 0.000 0.896 30 L HN 0.339 nan 8.230 nan 0.000 0.432 31 R N -0.741 119.554 120.500 -0.341 0.000 2.091 31 R HA -0.176 4.165 4.340 0.001 0.000 0.238 31 R C 2.024 178.214 176.300 -0.183 0.000 1.136 31 R CA 1.635 57.590 56.100 -0.241 0.000 0.959 31 R CB -0.196 29.864 30.300 -0.399 0.000 0.856 31 R HN 0.404 nan 8.270 nan 0.000 0.437 32 E N 0.798 120.893 120.200 -0.176 0.000 2.072 32 E HA -0.172 4.178 4.350 0.001 0.000 0.191 32 E C 2.151 178.701 176.600 -0.083 0.000 0.985 32 E CA 1.121 57.450 56.400 -0.118 0.000 0.801 32 E CB -0.199 29.445 29.700 -0.094 0.000 0.750 32 E HN 0.447 nan 8.360 nan 0.000 0.452 33 L N 0.361 121.536 121.223 -0.079 0.000 2.093 33 L HA -0.080 4.260 4.340 0.001 0.000 0.208 33 L C 2.533 179.375 176.870 -0.048 0.000 1.085 33 L CA 0.732 55.550 54.840 -0.036 0.000 0.755 33 L CB -0.358 41.697 42.059 -0.006 0.000 0.904 33 L HN 0.059 nan 8.230 nan 0.000 0.435 34 I N -0.850 119.681 120.570 -0.066 0.000 2.353 34 I HA -0.253 3.918 4.170 0.001 0.000 0.248 34 I C 2.840 178.942 176.117 -0.025 0.000 1.119 34 I CA 1.170 62.446 61.300 -0.039 0.000 1.417 34 I CB -0.222 37.764 38.000 -0.025 0.000 1.078 34 I HN 0.224 nan 8.210 nan 0.000 0.421 35 S N 1.286 116.962 115.700 -0.040 0.000 2.368 35 S HA -0.184 4.287 4.470 0.001 0.000 0.225 35 S C 1.898 176.472 174.600 -0.042 0.000 1.030 35 S CA 1.717 59.896 58.200 -0.035 0.000 0.999 35 S CB -0.263 62.895 63.200 -0.069 0.000 0.844 35 S HN 0.385 nan 8.310 nan 0.000 0.459 36 N N 1.376 120.043 118.700 -0.054 0.000 2.120 36 N HA 0.012 4.753 4.740 0.001 0.000 0.188 36 N C 1.980 177.443 175.510 -0.078 0.000 1.024 36 N CA 1.475 54.486 53.050 -0.065 0.000 0.852 36 N CB -0.908 37.544 38.487 -0.058 0.000 1.003 36 N HN 0.368 nan 8.380 nan 0.000 0.424 37 S N -0.129 115.525 115.700 -0.077 0.000 2.382 37 S HA -0.116 4.355 4.470 0.001 0.000 0.228 37 S C 2.054 176.564 174.600 -0.150 0.000 1.027 37 S CA 1.183 59.318 58.200 -0.109 0.000 0.991 37 S CB -0.363 62.782 63.200 -0.093 0.000 0.823 37 S HN 0.415 nan 8.310 nan 0.000 0.469 38 S N 1.129 116.778 115.700 -0.083 0.000 2.383 38 S HA -0.134 4.336 4.470 0.001 0.000 0.227 38 S C 1.352 175.941 174.600 -0.017 0.000 1.026 38 S CA 1.281 59.464 58.200 -0.028 0.000 0.981 38 S CB -0.418 62.868 63.200 0.143 0.000 0.818 38 S HN 0.395 nan 8.310 nan 0.000 0.472 39 D N 1.470 121.850 120.400 -0.034 0.000 2.149 39 D HA 0.099 4.740 4.640 0.001 0.000 0.201 39 D C 2.210 178.471 176.300 -0.064 0.000 0.972 39 D CA 1.188 55.167 54.000 -0.035 0.000 0.835 39 D CB -0.651 40.119 40.800 -0.051 0.000 0.966 39 D HN 0.484 nan 8.370 nan 0.000 0.476 40 A N 0.228 122.987 122.820 -0.102 0.000 1.933 40 A HA -0.174 4.147 4.320 0.001 0.000 0.218 40 A C 2.452 179.957 177.584 -0.131 0.000 1.175 40 A CA 1.143 53.113 52.037 -0.112 0.000 0.628 40 A CB -0.910 18.015 19.000 -0.127 0.000 0.814 40 A HN 0.336 nan 8.150 nan 0.000 0.444 41 C N -0.570 118.591 119.300 -0.232 0.000 2.446 41 C HA -0.061 4.400 4.460 0.001 0.000 0.277 41 C C 2.378 177.300 174.990 -0.113 0.000 1.275 41 C CA 1.010 59.815 59.018 -0.354 0.000 1.727 41 C CB -1.092 26.056 27.740 -0.986 0.000 2.010 41 C HN 0.602 nan 8.230 nan 0.000 0.486 42 D N 0.658 121.071 120.400 0.021 0.000 2.097 42 D HA -0.137 4.504 4.640 0.001 0.000 0.195 42 D C 2.141 178.506 176.300 0.109 0.000 0.989 42 D CA 1.144 55.235 54.000 0.152 0.000 0.827 42 D CB -0.426 40.449 40.800 0.124 0.000 0.966 42 D HN 0.492 nan 8.370 nan 0.000 0.456 43 K N 0.059 120.485 120.400 0.043 0.000 2.009 43 K HA -0.160 4.160 4.320 0.001 0.000 0.210 43 K C 2.152 178.813 176.600 0.102 0.000 1.049 43 K CA 0.842 57.164 56.287 0.059 0.000 0.929 43 K CB -0.264 32.237 32.500 0.001 0.000 0.714 43 K HN -0.011 nan 8.250 nan 0.000 0.440 44 I N 1.410 122.005 120.570 0.043 0.000 2.226 44 I HA -0.245 3.925 4.170 0.001 0.000 0.245 44 I C 2.362 178.515 176.117 0.060 0.000 1.100 44 I CA 1.398 62.719 61.300 0.035 0.000 1.374 44 I CB -0.253 37.743 38.000 -0.006 0.000 1.057 44 I HN 0.146 nan 8.210 nan 0.000 0.413 45 R N -0.969 119.581 120.500 0.083 0.000 2.083 45 R HA -0.270 4.071 4.340 0.001 0.000 0.237 45 R C 2.492 178.856 176.300 0.107 0.000 1.137 45 R CA 2.084 58.244 56.100 0.101 0.000 0.951 45 R CB -0.706 29.686 30.300 0.153 0.000 0.851 45 R HN 0.477 nan 8.270 nan 0.000 0.434 46 Y N 1.537 121.854 120.300 0.028 0.000 2.081 46 Y HA -0.325 4.225 4.550 -0.001 0.000 0.280 46 Y C 2.218 178.124 175.900 0.011 0.000 1.163 46 Y CA 2.200 60.311 58.100 0.018 0.000 1.135 46 Y CB -0.350 38.117 38.460 0.013 0.000 0.970 46 Y HN 0.185 nan 8.280 nan 0.000 0.498 47 Q N -0.565 119.238 119.800 0.005 0.000 2.135 47 Q HA -0.201 4.139 4.340 0.001 0.000 0.204 47 Q C 2.513 178.450 176.000 -0.105 0.000 0.981 47 Q CA 2.055 57.810 55.803 -0.080 0.000 0.856 47 Q CB -0.349 28.403 28.738 0.023 0.000 0.902 47 Q HN 0.631 nan 8.270 nan 0.000 0.425 48 S N 0.234 115.903 115.700 -0.052 0.000 2.447 48 S HA -0.070 4.400 4.470 0.001 0.000 0.233 48 S C 1.823 176.386 174.600 -0.061 0.000 1.006 48 S CA 0.579 58.756 58.200 -0.038 0.000 0.957 48 S CB -0.268 62.930 63.200 -0.002 0.000 0.773 48 S HN 0.321 nan 8.310 nan 0.000 0.507 49 L N 1.586 122.745 121.223 -0.106 0.000 2.291 49 L HA -0.004 4.337 4.340 0.001 0.000 0.214 49 L C 2.833 179.629 176.870 -0.125 0.000 1.120 49 L CA 1.449 56.224 54.840 -0.109 0.000 0.799 49 L CB -0.785 41.198 42.059 -0.126 0.000 0.925 49 L HN 0.626 nan 8.230 nan 0.000 0.446 50 T N -5.211 109.247 114.554 -0.161 0.000 3.023 50 T HA 0.072 4.422 4.350 0.001 0.000 0.249 50 T C 0.711 175.363 174.700 -0.080 0.000 1.050 50 T CA -0.075 61.950 62.100 -0.127 0.000 1.088 50 T CB 0.097 68.868 68.868 -0.163 0.000 0.946 50 T HN 0.074 nan 8.240 nan 0.000 0.480 51 N N 0.836 119.493 118.700 -0.072 0.000 2.621 51 N HA 0.249 4.990 4.740 0.001 0.000 0.271 51 N C 0.296 175.787 175.510 -0.032 0.000 1.181 51 N CA -0.366 52.658 53.050 -0.043 0.000 0.805 51 N CB 1.722 40.187 38.487 -0.036 0.000 1.351 51 N HN 0.189 nan 8.380 nan 0.000 0.539 52 Q N 1.109 120.895 119.800 -0.024 0.000 2.234 52 Q HA -0.168 4.173 4.340 0.001 0.000 0.206 52 Q C 1.464 177.460 176.000 -0.006 0.000 0.980 52 Q CA 2.005 57.800 55.803 -0.013 0.000 0.869 52 Q CB 0.142 28.875 28.738 -0.008 0.000 0.912 52 Q HN 0.711 nan 8.270 nan 0.000 0.436 53 S N -0.409 115.286 115.700 -0.008 0.000 2.402 53 S HA -0.170 4.301 4.470 0.001 0.000 0.233 53 S C 1.923 176.522 174.600 -0.001 0.000 1.030 53 S CA 1.450 59.648 58.200 -0.004 0.000 1.003 53 S CB -0.880 62.317 63.200 -0.005 0.000 0.813 53 S HN 0.462 nan 8.310 nan 0.000 0.477 54 V N -0.093 119.818 119.914 -0.004 0.000 2.828 54 V HA 0.017 4.138 4.120 0.001 0.000 0.260 54 V C 2.159 178.254 176.094 0.002 0.000 1.101 54 V CA 1.717 64.016 62.300 -0.001 0.000 1.123 54 V CB -1.122 30.700 31.823 -0.002 0.000 0.704 54 V HN 0.567 nan 8.190 nan 0.000 0.493 55 L N 0.668 121.893 121.223 0.004 0.000 2.341 55 L HA 0.350 4.691 4.340 0.001 0.000 0.214 55 L C 2.183 179.059 176.870 0.010 0.000 1.115 55 L CA 0.720 55.565 54.840 0.009 0.000 0.820 55 L CB -1.100 40.968 42.059 0.016 0.000 0.944 55 L HN 0.613 nan 8.230 nan 0.000 0.452 56 G N 1.052 109.857 108.800 0.008 0.000 2.685 56 G HA2 -0.551 3.410 3.960 0.001 0.000 0.329 56 G HA3 -0.551 3.410 3.960 0.001 0.000 0.329 56 G C 0.658 175.564 174.900 0.011 0.000 1.271 56 G CA 0.833 45.938 45.100 0.008 0.000 1.003 56 G HN 0.372 nan 8.290 nan 0.000 0.549 57 D N 0.436 120.843 120.400 0.011 0.000 2.339 57 D HA 0.447 5.088 4.640 0.001 0.000 0.217 57 D C 1.270 177.582 176.300 0.020 0.000 1.050 57 D CA 1.464 55.472 54.000 0.014 0.000 0.856 57 D CB 0.141 40.948 40.800 0.011 0.000 0.922 57 D HN 0.689 nan 8.370 nan 0.000 0.518 58 E N 0.660 120.872 120.200 0.021 0.000 2.561 58 E HA 0.232 4.583 4.350 0.001 0.000 0.225 58 E C -1.803 174.820 176.600 0.037 0.000 1.035 58 E CA -1.811 54.605 56.400 0.028 0.000 0.904 58 E CB 1.764 31.472 29.700 0.015 0.000 1.291 58 E HN 0.148 nan 8.360 nan 0.000 0.444 59 P HA -0.066 nan 4.420 nan 0.000 0.226 59 P C -0.062 177.309 177.300 0.117 0.000 1.161 59 P CA 0.373 63.514 63.100 0.068 0.000 0.804 59 P CB 0.111 31.848 31.700 0.061 0.000 0.829 60 H N 0.969 120.050 119.070 0.017 0.000 2.803 60 H HA 0.225 4.782 4.556 0.001 0.000 0.330 60 H C -0.385 174.954 175.328 0.018 0.000 1.057 60 H CA -0.314 55.750 56.048 0.026 0.000 1.458 60 H CB 0.395 30.172 29.762 0.024 0.000 1.470 60 H HN -0.037 nan 8.280 nan 0.000 0.560 61 L N 7.379 128.441 121.223 -0.267 0.000 2.283 61 L HA 0.353 4.694 4.340 0.001 0.000 0.281 61 L C -0.161 176.408 176.870 -0.502 0.000 1.033 61 L CA -0.447 54.215 54.840 -0.297 0.000 0.848 61 L CB 0.664 42.674 42.059 -0.082 0.000 1.226 61 L HN 0.640 nan 8.230 nan 0.000 0.429 62 R N 3.216 123.429 120.500 -0.479 0.000 2.837 62 R HA 0.870 5.211 4.340 0.001 0.000 0.271 62 R C -1.227 174.949 176.300 -0.207 0.000 0.993 62 R CA -0.875 55.014 56.100 -0.351 0.000 0.931 62 R CB 2.036 32.135 30.300 -0.335 0.000 1.206 62 R HN 0.315 nan 8.270 nan 0.000 0.474 63 I N 0.883 121.388 120.570 -0.110 0.000 2.466 63 I HA 0.499 4.669 4.170 0.001 0.000 0.289 63 I C -0.565 175.539 176.117 -0.022 0.000 1.026 63 I CA -0.815 60.443 61.300 -0.070 0.000 1.078 63 I CB 2.123 40.093 38.000 -0.049 0.000 1.249 63 I HN 0.566 nan 8.210 nan 0.000 0.429 64 R N 5.240 125.731 120.500 -0.014 0.000 2.575 64 R HA 0.731 5.072 4.340 0.001 0.000 0.293 64 R C -1.873 174.437 176.300 0.016 0.000 0.983 64 R CA -0.551 55.555 56.100 0.009 0.000 0.887 64 R CB 2.301 32.609 30.300 0.013 0.000 1.184 64 R HN 0.433 nan 8.270 nan 0.000 0.445 65 V N 6.305 126.235 119.914 0.027 0.000 2.398 65 V HA 0.468 4.589 4.120 0.001 0.000 0.286 65 V C -0.311 175.810 176.094 0.045 0.000 1.026 65 V CA -0.598 61.724 62.300 0.037 0.000 0.868 65 V CB 1.578 33.423 31.823 0.037 0.000 0.982 65 V HN 0.634 nan 8.190 nan 0.000 0.443 66 I N 7.414 128.015 120.570 0.052 0.000 2.521 66 I HA 0.371 4.542 4.170 0.001 0.000 0.277 66 I C -2.473 173.680 176.117 0.060 0.000 1.054 66 I CA -1.691 59.639 61.300 0.051 0.000 1.117 66 I CB 2.036 40.062 38.000 0.044 0.000 1.217 66 I HN 0.437 nan 8.210 nan 0.000 0.469 67 P HA 0.154 nan 4.420 nan 0.000 0.279 67 P C -0.965 176.366 177.300 0.051 0.000 1.239 67 P CA -0.086 63.052 63.100 0.064 0.000 0.789 67 P CB 1.397 33.136 31.700 0.064 0.000 0.933 68 D N 2.671 123.101 120.400 0.050 0.000 2.420 68 D HA 0.169 4.810 4.640 0.001 0.000 0.255 68 D C 0.879 177.204 176.300 0.042 0.000 1.185 68 D CA -0.530 53.498 54.000 0.046 0.000 0.904 68 D CB 0.696 41.527 40.800 0.052 0.000 1.102 68 D HN 0.089 nan 8.370 nan 0.000 0.534 69 R N 1.536 122.056 120.500 0.035 0.000 2.152 69 R HA -0.039 4.301 4.340 0.001 0.000 0.232 69 R C 1.854 178.172 176.300 0.031 0.000 1.117 69 R CA 0.920 57.036 56.100 0.028 0.000 0.981 69 R CB 0.326 30.639 30.300 0.022 0.000 0.870 69 R HN 0.279 nan 8.270 nan 0.000 0.451 70 V N 0.828 120.763 119.914 0.035 0.000 2.379 70 V HA -0.134 3.987 4.120 0.001 0.000 0.243 70 V C 1.325 177.449 176.094 0.051 0.000 1.035 70 V CA 1.505 63.828 62.300 0.037 0.000 1.035 70 V CB -0.273 31.569 31.823 0.032 0.000 0.673 70 V HN 0.307 nan 8.190 nan 0.000 0.457 71 N N -0.050 118.686 118.700 0.061 0.000 2.463 71 N HA -0.001 4.739 4.740 0.001 0.000 0.181 71 N C 0.507 176.095 175.510 0.130 0.000 1.078 71 N CA 0.189 53.293 53.050 0.090 0.000 0.902 71 N CB -0.143 38.395 38.487 0.085 0.000 0.970 71 N HN 0.473 nan 8.380 nan 0.000 0.451 72 K N 0.055 120.503 120.400 0.079 0.000 3.150 72 K HA -0.146 4.175 4.320 0.001 0.000 0.267 72 K C -0.473 176.127 176.600 -0.001 0.000 1.028 72 K CA 0.790 57.094 56.287 0.029 0.000 0.753 72 K CB -2.157 30.348 32.500 0.008 0.000 1.288 72 K HN 0.424 nan 8.250 nan 0.000 0.473 73 T N -2.099 112.486 114.554 0.051 0.000 2.908 73 T HA 0.712 5.062 4.350 0.001 0.000 0.290 73 T C -0.716 174.012 174.700 0.047 0.000 1.034 73 T CA -1.189 60.943 62.100 0.053 0.000 1.010 73 T CB 2.176 71.105 68.868 0.101 0.000 1.068 73 T HN 0.141 nan 8.240 nan 0.000 0.481 74 L N 1.767 123.016 121.223 0.043 0.000 2.376 74 L HA 0.657 4.998 4.340 0.001 0.000 0.275 74 L C -0.522 176.393 176.870 0.074 0.000 0.987 74 L CA -0.063 54.822 54.840 0.075 0.000 0.828 74 L CB 1.987 44.117 42.059 0.119 0.000 1.249 74 L HN 0.958 nan 8.230 nan 0.000 0.409 75 T N 4.274 118.873 114.554 0.074 0.000 2.794 75 T HA 0.602 4.952 4.350 0.001 0.000 0.280 75 T C -0.698 174.038 174.700 0.061 0.000 0.987 75 T CA -0.376 61.763 62.100 0.065 0.000 0.993 75 T CB 1.539 70.441 68.868 0.057 0.000 0.939 75 T HN 0.318 nan 8.240 nan 0.000 0.449 76 V N 3.683 123.630 119.914 0.054 0.000 2.326 76 V HA 0.404 4.525 4.120 0.001 0.000 0.281 76 V C 0.105 176.208 176.094 0.015 0.000 1.015 76 V CA -0.662 61.658 62.300 0.033 0.000 0.823 76 V CB 1.147 32.989 31.823 0.030 0.000 1.009 76 V HN 0.838 nan 8.190 nan 0.000 0.436 77 E N 3.648 123.850 120.200 0.004 0.000 2.195 77 E HA 0.613 4.964 4.350 0.001 0.000 0.271 77 E C -1.359 175.218 176.600 -0.038 0.000 0.923 77 E CA -0.583 55.811 56.400 -0.010 0.000 0.790 77 E CB 1.992 31.693 29.700 0.002 0.000 1.155 77 E HN 0.946 nan 8.360 nan 0.000 0.402 78 D N 0.143 120.507 120.400 -0.059 0.000 2.596 78 D HA 0.189 4.829 4.640 0.001 0.000 0.234 78 D C -0.795 175.445 176.300 -0.099 0.000 1.181 78 D CA -0.763 53.177 54.000 -0.101 0.000 0.856 78 D CB 1.461 42.181 40.800 -0.133 0.000 1.498 78 D HN 0.174 nan 8.370 nan 0.000 0.446 79 S N -0.438 115.183 115.700 -0.132 0.000 2.506 79 S HA 0.505 4.976 4.470 0.001 0.000 0.245 79 S C 0.853 175.379 174.600 -0.124 0.000 1.088 79 S CA -0.527 57.609 58.200 -0.107 0.000 1.099 79 S CB -0.289 62.850 63.200 -0.102 0.000 0.805 79 S HN 0.691 nan 8.310 nan 0.000 0.461 80 G N 1.317 110.035 108.800 -0.136 0.000 2.489 80 G HA2 0.422 4.383 3.960 0.001 0.000 0.271 80 G HA3 0.422 4.383 3.960 0.001 0.000 0.271 80 G C 0.754 175.603 174.900 -0.085 0.000 1.427 80 G CA -0.513 44.506 45.100 -0.135 0.000 1.057 80 G HN 0.362 nan 8.290 nan 0.000 0.532 81 I N 0.151 120.677 120.570 -0.073 0.000 2.335 81 I HA 0.121 4.292 4.170 0.001 0.000 0.251 81 I C 1.544 177.632 176.117 -0.047 0.000 1.129 81 I CA 2.122 63.394 61.300 -0.048 0.000 1.402 81 I CB -0.577 37.400 38.000 -0.039 0.000 1.069 81 I HN 1.108 nan 8.210 nan 0.000 0.424 82 G N 0.027 108.789 108.800 -0.065 0.000 2.829 82 G HA2 -0.249 3.711 3.960 0.001 0.000 0.628 82 G HA3 -0.249 3.711 3.960 0.001 0.000 0.628 82 G C -0.412 174.448 174.900 -0.067 0.000 1.412 82 G CA -0.103 44.961 45.100 -0.060 0.000 0.864 82 G HN 0.285 nan 8.290 nan 0.000 0.544 83 M N 0.938 120.499 119.600 -0.066 0.000 2.528 83 M HA 0.553 5.034 4.480 0.001 0.000 0.321 83 M C 0.920 177.200 176.300 -0.033 0.000 1.153 83 M CA -0.371 54.881 55.300 -0.081 0.000 0.951 83 M CB 2.449 34.959 32.600 -0.149 0.000 1.705 83 M HN 1.027 nan 8.290 nan 0.000 0.451 84 T N -2.055 112.470 114.554 -0.049 0.000 2.824 84 T HA 0.324 4.675 4.350 0.001 0.000 0.277 84 T C 0.905 175.529 174.700 -0.127 0.000 0.975 84 T CA -0.719 61.358 62.100 -0.037 0.000 0.966 84 T CB 1.306 70.147 68.868 -0.044 0.000 1.054 84 T HN 0.781 nan 8.240 nan 0.000 0.533 85 K N 0.090 120.328 120.400 -0.270 0.000 2.026 85 K HA -0.066 4.255 4.320 0.001 0.000 0.208 85 K C 2.511 178.947 176.600 -0.272 0.000 1.048 85 K CA 1.224 57.204 56.287 -0.512 0.000 0.929 85 K CB -0.889 31.077 32.500 -0.890 0.000 0.713 85 K HN 0.716 nan 8.250 nan 0.000 0.439 86 A N 1.610 124.318 122.820 -0.186 0.000 1.978 86 A HA -0.215 4.105 4.320 0.001 0.000 0.220 86 A C 1.637 179.147 177.584 -0.122 0.000 1.170 86 A CA 2.034 53.991 52.037 -0.133 0.000 0.636 86 A CB -0.521 18.427 19.000 -0.087 0.000 0.810 86 A HN 0.391 nan 8.150 nan 0.000 0.448 87 D N 0.120 120.445 120.400 -0.125 0.000 2.084 87 D HA -0.124 4.516 4.640 0.001 0.000 0.194 87 D C 2.002 178.203 176.300 -0.164 0.000 0.990 87 D CA 1.300 55.220 54.000 -0.134 0.000 0.826 87 D CB -0.378 40.339 40.800 -0.138 0.000 0.971 87 D HN 0.467 nan 8.370 nan 0.000 0.453 88 L N 0.337 121.462 121.223 -0.164 0.000 2.046 88 L HA -0.137 4.204 4.340 0.001 0.000 0.208 88 L C 2.554 179.409 176.870 -0.025 0.000 1.077 88 L CA 0.682 55.444 54.840 -0.130 0.000 0.747 88 L CB -0.318 41.745 42.059 0.007 0.000 0.896 88 L HN -0.054 nan 8.230 nan 0.000 0.432 89 V N -0.380 119.482 119.914 -0.086 0.000 2.379 89 V HA -0.137 3.983 4.120 0.001 0.000 0.243 89 V C 1.443 177.474 176.094 -0.104 0.000 1.035 89 V CA 2.081 64.265 62.300 -0.193 0.000 1.035 89 V CB -0.382 31.131 31.823 -0.516 0.000 0.673 89 V HN 0.477 nan 8.190 nan 0.000 0.457 90 N N -1.217 117.425 118.700 -0.097 0.000 2.804 90 N HA 0.041 4.782 4.740 0.001 0.000 0.250 90 N C 1.515 177.007 175.510 -0.030 0.000 1.024 90 N CA 0.313 53.337 53.050 -0.044 0.000 0.995 90 N CB -0.048 38.410 38.487 -0.050 0.000 1.690 90 N HN 0.182 nan 8.380 nan 0.000 0.515 91 N N 1.624 120.292 118.700 -0.053 0.000 2.061 91 N HA -0.108 4.633 4.740 0.001 0.000 0.193 91 N C 1.622 177.105 175.510 -0.045 0.000 1.030 91 N CA 1.059 54.082 53.050 -0.046 0.000 0.856 91 N CB -0.464 37.988 38.487 -0.058 0.000 1.023 91 N HN 0.223 nan 8.380 nan 0.000 0.424 92 L N 0.163 121.340 121.223 -0.077 0.000 2.093 92 L HA -0.038 4.302 4.340 0.001 0.000 0.208 92 L C 2.448 179.318 176.870 0.001 0.000 1.085 92 L CA 1.226 56.019 54.840 -0.079 0.000 0.755 92 L CB -0.840 41.108 42.059 -0.186 0.000 0.904 92 L HN 0.232 nan 8.230 nan 0.000 0.435 93 G N -0.840 107.977 108.800 0.027 0.000 2.408 93 G HA2 -0.216 3.744 3.960 0.001 0.000 0.217 93 G HA3 -0.216 3.744 3.960 0.001 0.000 0.217 93 G C 1.593 176.537 174.900 0.072 0.000 1.150 93 G CA 1.192 46.351 45.100 0.097 0.000 0.776 93 G HN 0.250 nan 8.290 nan 0.000 0.542 94 T N 1.245 115.824 114.554 0.043 0.000 2.746 94 T HA -0.047 4.304 4.350 0.001 0.000 0.267 94 T C 2.390 177.107 174.700 0.028 0.000 1.039 94 T CA 1.036 63.155 62.100 0.033 0.000 1.142 94 T CB -0.130 68.748 68.868 0.018 0.000 0.866 94 T HN 0.241 nan 8.240 nan 0.000 0.444 95 I N 1.176 121.758 120.570 0.021 0.000 2.353 95 I HA -0.029 4.142 4.170 0.001 0.000 0.248 95 I C 2.735 178.876 176.117 0.041 0.000 1.119 95 I CA 0.794 62.106 61.300 0.020 0.000 1.417 95 I CB -0.328 37.673 38.000 0.002 0.000 1.078 95 I HN 0.145 nan 8.210 nan 0.000 0.421 96 A N 0.637 123.494 122.820 0.061 0.000 2.015 96 A HA -0.194 4.126 4.320 0.001 0.000 0.219 96 A C 2.422 180.034 177.584 0.046 0.000 1.163 96 A CA 1.274 53.363 52.037 0.087 0.000 0.646 96 A CB -0.601 18.497 19.000 0.163 0.000 0.806 96 A HN 0.347 nan 8.150 nan 0.000 0.448 97 R N -0.300 120.222 120.500 0.037 0.000 2.083 97 R HA -0.152 4.188 4.340 0.001 0.000 0.237 97 R C 2.438 178.752 176.300 0.022 0.000 1.137 97 R CA 1.947 58.060 56.100 0.022 0.000 0.951 97 R CB -0.389 29.929 30.300 0.030 0.000 0.851 97 R HN 0.477 nan 8.270 nan 0.000 0.434 98 S N -0.848 114.872 115.700 0.033 0.000 2.368 98 S HA -0.069 4.402 4.470 0.001 0.000 0.224 98 S C 1.906 176.542 174.600 0.061 0.000 1.029 98 S CA 1.417 59.641 58.200 0.040 0.000 0.988 98 S CB -0.410 62.814 63.200 0.040 0.000 0.838 98 S HN 0.637 nan 8.310 nan 0.000 0.462 99 G N 0.074 108.923 108.800 0.082 0.000 2.408 99 G HA2 -0.113 3.848 3.960 0.001 0.000 0.217 99 G HA3 -0.113 3.848 3.960 0.001 0.000 0.217 99 G C 1.486 176.452 174.900 0.110 0.000 1.150 99 G CA 1.365 46.548 45.100 0.139 0.000 0.776 99 G HN 0.540 nan 8.290 nan 0.000 0.542 100 T N 1.127 115.715 114.554 0.057 0.000 2.652 100 T HA -0.048 4.303 4.350 0.001 0.000 0.267 100 T C 2.855 177.550 174.700 -0.008 0.000 1.039 100 T CA 2.575 64.696 62.100 0.035 0.000 1.153 100 T CB -0.377 68.471 68.868 -0.033 0.000 0.863 100 T HN 0.540 nan 8.240 nan 0.000 0.428 101 K N 1.460 121.845 120.400 -0.024 0.000 2.032 101 K HA -0.094 4.227 4.320 0.001 0.000 0.209 101 K C 2.598 179.146 176.600 -0.088 0.000 1.048 101 K CA 2.098 58.355 56.287 -0.050 0.000 0.927 101 K CB -1.349 31.137 32.500 -0.023 0.000 0.712 101 K HN 0.365 nan 8.250 nan 0.000 0.441 102 S N -0.370 115.290 115.700 -0.065 0.000 2.368 102 S HA -0.024 4.447 4.470 0.001 0.000 0.225 102 S C 1.773 176.063 174.600 -0.517 0.000 1.030 102 S CA 1.133 59.267 58.200 -0.109 0.000 0.999 102 S CB -0.402 62.880 63.200 0.136 0.000 0.844 102 S HN 0.567 nan 8.310 nan 0.000 0.459 103 F N 2.411 121.806 119.950 -0.924 0.000 2.134 103 F HA -0.055 4.472 4.527 0.001 0.000 0.299 103 F C 2.016 177.468 175.800 -0.580 0.000 1.097 103 F CA 1.166 58.449 58.000 -1.196 0.000 1.264 103 F CB -0.488 38.131 39.000 -0.635 0.000 1.001 103 F HN 0.091 nan 8.300 nan 0.000 0.479 104 M N 0.332 119.685 119.600 -0.412 0.000 2.086 104 M HA -0.203 4.278 4.480 0.001 0.000 0.261 104 M C 2.128 178.244 176.300 -0.308 0.000 1.067 104 M CA 1.565 56.634 55.300 -0.384 0.000 1.116 104 M CB -1.488 30.977 32.600 -0.225 0.000 1.348 104 M HN 0.246 nan 8.290 nan 0.000 0.407 105 E N 0.104 120.163 120.200 -0.236 0.000 2.085 105 E HA -0.153 4.198 4.350 0.001 0.000 0.194 105 E C 2.085 178.591 176.600 -0.156 0.000 0.994 105 E CA 1.402 57.708 56.400 -0.157 0.000 0.801 105 E CB -0.130 29.509 29.700 -0.103 0.000 0.743 105 E HN 0.518 nan 8.360 nan 0.000 0.453 106 A N 1.058 123.750 122.820 -0.214 0.000 1.877 106 A HA -0.163 4.158 4.320 0.001 0.000 0.216 106 A C 2.196 179.694 177.584 -0.144 0.000 1.186 106 A CA 1.073 53.038 52.037 -0.120 0.000 0.620 106 A CB -0.669 18.284 19.000 -0.078 0.000 0.822 106 A HN 0.129 nan 8.150 nan 0.000 0.443 107 L N -0.714 120.329 121.223 -0.300 0.000 2.017 107 L HA -0.194 4.147 4.340 0.001 0.000 0.208 107 L C 3.180 179.941 176.870 -0.182 0.000 1.073 107 L CA 1.768 56.431 54.840 -0.294 0.000 0.745 107 L CB -0.940 40.816 42.059 -0.505 0.000 0.894 107 L HN 0.611 nan 8.230 nan 0.000 0.432 108 E N 0.502 120.598 120.200 -0.174 0.000 2.110 108 E HA -0.134 4.217 4.350 0.001 0.000 0.193 108 E C 2.040 178.595 176.600 -0.075 0.000 0.988 108 E CA 1.312 57.643 56.400 -0.115 0.000 0.804 108 E CB -0.709 28.925 29.700 -0.110 0.000 0.745 108 E HN 0.580 nan 8.360 nan 0.000 0.458 109 A N -0.760 122.020 122.820 -0.067 0.000 2.276 109 A HA 0.489 4.810 4.320 0.001 0.000 0.212 109 A C 1.976 179.547 177.584 -0.021 0.000 1.230 109 A CA 1.085 53.101 52.037 -0.034 0.000 0.844 109 A CB -0.723 18.265 19.000 -0.021 0.000 0.860 109 A HN 1.576 nan 8.150 nan 0.000 0.486 110 G N -1.565 107.215 108.800 -0.032 0.000 2.165 110 G HA2 0.017 3.977 3.960 0.001 0.000 0.226 110 G HA3 0.017 3.977 3.960 0.001 0.000 0.226 110 G C 0.607 175.508 174.900 0.002 0.000 1.035 110 G CA 0.185 45.276 45.100 -0.014 0.000 0.744 110 G HN 1.281 nan 8.290 nan 0.000 0.501 111 G N -0.875 107.918 108.800 -0.012 0.000 2.616 111 G HA2 0.519 4.480 3.960 0.001 0.000 0.268 111 G HA3 0.519 4.480 3.960 0.001 0.000 0.268 111 G C -0.409 174.503 174.900 0.020 0.000 1.213 111 G CA 0.347 45.464 45.100 0.027 0.000 0.926 111 G HN 0.344 nan 8.290 nan 0.000 0.523 112 D N -0.901 119.541 120.400 0.069 0.000 2.299 112 D HA 0.340 4.981 4.640 0.001 0.000 0.243 112 D C 1.575 177.881 176.300 0.010 0.000 0.982 112 D CA -0.744 53.282 54.000 0.043 0.000 0.924 112 D CB 1.291 42.153 40.800 0.105 0.000 1.238 112 D HN 0.007 nan 8.370 nan 0.000 0.484 113 M N 0.963 120.399 119.600 -0.272 0.000 2.279 113 M HA -0.116 4.365 4.480 0.001 0.000 0.264 113 M C 1.886 178.089 176.300 -0.162 0.000 1.062 113 M CA 0.939 56.058 55.300 -0.303 0.000 1.099 113 M CB -1.331 30.692 32.600 -0.962 0.000 1.394 113 M HN 0.531 nan 8.290 nan 0.000 0.426 114 S N -0.451 115.158 115.700 -0.152 0.000 2.442 114 S HA -0.105 4.366 4.470 0.001 0.000 0.236 114 S C 1.784 176.398 174.600 0.024 0.000 1.007 114 S CA 0.885 59.097 58.200 0.021 0.000 0.965 114 S CB -0.556 62.727 63.200 0.139 0.000 0.773 114 S HN 0.526 nan 8.310 nan 0.000 0.504 115 M N 0.644 120.308 119.600 0.107 0.000 2.619 115 M HA 0.264 4.744 4.480 0.001 0.000 0.251 115 M C 1.921 178.245 176.300 0.041 0.000 1.106 115 M CA 0.384 55.771 55.300 0.145 0.000 1.086 115 M CB -0.451 32.387 32.600 0.397 0.000 1.465 115 M HN 0.345 nan 8.290 nan 0.000 0.506 116 I N 0.679 121.120 120.570 -0.216 0.000 2.145 116 I HA -0.306 3.865 4.170 0.001 0.000 0.244 116 I C 2.205 178.125 176.117 -0.328 0.000 1.075 116 I CA 1.936 62.815 61.300 -0.700 0.000 1.332 116 I CB -0.301 37.341 38.000 -0.596 0.000 1.033 116 I HN 0.358 nan 8.210 nan 0.000 0.410 117 G N -0.474 108.198 108.800 -0.213 0.000 2.422 117 G HA2 -0.277 3.684 3.960 0.001 0.000 0.218 117 G HA3 -0.277 3.684 3.960 0.001 0.000 0.218 117 G C 1.420 176.191 174.900 -0.214 0.000 1.146 117 G CA 0.657 45.651 45.100 -0.177 0.000 0.769 117 G HN 0.562 nan 8.290 nan 0.000 0.547 118 Q N -0.758 118.856 119.800 -0.310 0.000 2.364 118 Q HA -0.004 4.337 4.340 0.001 0.000 0.209 118 Q C 1.257 176.839 176.000 -0.695 0.000 0.977 118 Q CA 0.715 56.217 55.803 -0.501 0.000 0.885 118 Q CB -0.110 28.255 28.738 -0.622 0.000 0.941 118 Q HN 0.613 nan 8.270 nan 0.000 0.464 119 F N -0.975 118.891 119.950 -0.140 0.000 2.664 119 F HA 0.318 4.847 4.527 0.003 0.000 0.303 119 F C 1.365 177.110 175.800 -0.092 0.000 1.092 119 F CA 0.163 58.101 58.000 -0.103 0.000 1.305 119 F CB 0.604 39.539 39.000 -0.108 0.000 1.054 119 F HN 0.038 nan 8.300 nan 0.000 0.565 120 G N 1.055 109.840 108.800 -0.026 0.000 2.225 120 G HA2 -0.281 3.680 3.960 0.001 0.000 0.267 120 G HA3 -0.281 3.680 3.960 0.001 0.000 0.267 120 G C 0.617 175.540 174.900 0.039 0.000 1.024 120 G CA 0.684 45.776 45.100 -0.013 0.000 0.784 120 G HN 0.641 nan 8.290 nan 0.000 0.507 121 V N -3.154 116.784 119.914 0.041 0.000 3.159 121 V HA 0.663 4.784 4.120 0.001 0.000 0.333 121 V C 1.975 178.145 176.094 0.127 0.000 1.424 121 V CA 1.021 63.416 62.300 0.159 0.000 1.125 121 V CB 0.086 32.004 31.823 0.159 0.000 1.075 121 V HN 0.751 nan 8.190 nan 0.000 0.482 122 G N 0.887 109.686 108.800 -0.002 0.000 2.485 122 G HA2 -0.310 3.651 3.960 0.001 0.000 0.221 122 G HA3 -0.310 3.651 3.960 0.001 0.000 0.221 122 G C 1.155 176.039 174.900 -0.027 0.000 1.115 122 G CA 1.331 46.404 45.100 -0.045 0.000 0.751 122 G HN 0.644 nan 8.290 nan 0.000 0.567 123 F N 1.125 120.980 119.950 -0.159 0.000 2.120 123 F HA -0.147 4.381 4.527 0.001 0.000 0.300 123 F C 2.249 177.899 175.800 -0.250 0.000 1.095 123 F CA 1.146 58.972 58.000 -0.291 0.000 1.249 123 F CB -0.380 38.306 39.000 -0.524 0.000 0.995 123 F HN 0.229 nan 8.300 nan 0.000 0.480 124 Y N 0.702 120.831 120.300 -0.285 0.000 2.574 124 Y HA -0.118 4.433 4.550 0.001 0.000 0.294 124 Y C 2.821 178.651 175.900 -0.116 0.000 1.142 124 Y CA 0.984 58.953 58.100 -0.219 0.000 1.314 124 Y CB -1.237 37.223 38.460 -0.000 0.000 0.991 124 Y HN 0.260 nan 8.280 nan 0.000 0.555 125 S N -0.304 115.378 115.700 -0.029 0.000 2.507 125 S HA -0.136 4.334 4.470 0.001 0.000 0.235 125 S C 2.183 176.746 174.600 -0.062 0.000 0.988 125 S CA 0.516 58.719 58.200 0.006 0.000 0.944 125 S CB -0.515 62.695 63.200 0.016 0.000 0.762 125 S HN 0.384 nan 8.310 nan 0.000 0.526 126 A N 0.927 123.590 122.820 -0.262 0.000 1.940 126 A HA -0.040 4.281 4.320 0.001 0.000 0.219 126 A C 1.751 179.034 177.584 -0.502 0.000 1.176 126 A CA 1.317 53.098 52.037 -0.428 0.000 0.631 126 A CB -1.123 17.466 19.000 -0.684 0.000 0.814 126 A HN 0.661 nan 8.150 nan 0.000 0.446 127 Y N -0.065 120.125 120.300 -0.184 0.000 2.632 127 Y HA 0.075 4.626 4.550 0.001 0.000 0.301 127 Y C 1.802 177.643 175.900 -0.099 0.000 1.172 127 Y CA 0.450 58.484 58.100 -0.111 0.000 1.328 127 Y CB -0.449 37.983 38.460 -0.047 0.000 1.016 127 Y HN 0.221 nan 8.280 nan 0.000 0.529 128 L N -0.923 120.284 121.223 -0.027 0.000 2.156 128 L HA -0.119 4.222 4.340 0.001 0.000 0.208 128 L C 1.948 178.752 176.870 -0.111 0.000 1.095 128 L CA 1.137 55.968 54.840 -0.015 0.000 0.770 128 L CB -0.315 41.773 42.059 0.049 0.000 0.914 128 L HN 0.257 nan 8.230 nan 0.000 0.439 129 V N -5.035 114.705 119.914 -0.291 0.000 3.604 129 V HA 0.517 4.638 4.120 0.001 0.000 0.277 129 V C 0.654 176.562 176.094 -0.310 0.000 1.399 129 V CA 0.000 62.086 62.300 -0.358 0.000 1.034 129 V CB 0.007 31.383 31.823 -0.744 0.000 0.824 129 V HN 0.097 nan 8.190 nan 0.000 0.439 130 A N 1.514 124.152 122.820 -0.302 0.000 2.355 130 A HA 0.722 5.042 4.320 0.001 0.000 0.324 130 A C 0.198 177.758 177.584 -0.040 0.000 1.117 130 A CA 0.186 52.088 52.037 -0.224 0.000 0.785 130 A CB 1.502 20.299 19.000 -0.338 0.000 1.254 130 A HN 0.451 nan 8.150 nan 0.000 0.453 131 D N 0.003 120.443 120.400 0.066 0.000 2.379 131 D HA 0.180 4.821 4.640 0.001 0.000 0.208 131 D C 0.529 176.991 176.300 0.270 0.000 1.065 131 D CA 0.222 54.335 54.000 0.188 0.000 0.848 131 D CB 0.339 41.236 40.800 0.162 0.000 0.949 131 D HN 0.428 nan 8.370 nan 0.000 0.509 132 R N 0.118 120.757 120.500 0.232 0.000 2.535 132 R HA 0.528 4.869 4.340 0.001 0.000 0.274 132 R C -2.276 174.115 176.300 0.151 0.000 1.090 132 R CA -0.686 55.564 56.100 0.249 0.000 0.930 132 R CB 1.982 32.390 30.300 0.179 0.000 1.223 132 R HN -0.062 nan 8.270 nan 0.000 0.441 133 V N 2.756 122.798 119.914 0.214 0.000 2.588 133 V HA 0.505 4.626 4.120 0.001 0.000 0.304 133 V C -0.520 175.815 176.094 0.403 0.000 1.042 133 V CA -0.614 61.806 62.300 0.200 0.000 0.877 133 V CB 2.224 34.073 31.823 0.045 0.000 0.996 133 V HN 0.793 nan 8.190 nan 0.000 0.425 134 T N 4.075 118.822 114.554 0.321 0.000 2.786 134 T HA 0.584 4.935 4.350 0.001 0.000 0.283 134 T C -0.562 174.331 174.700 0.321 0.000 0.992 134 T CA -0.388 61.912 62.100 0.334 0.000 0.954 134 T CB 1.570 70.560 68.868 0.203 0.000 0.934 134 T HN 0.343 nan 8.240 nan 0.000 0.440 135 V N 4.425 124.579 119.914 0.401 0.000 2.350 135 V HA 0.417 4.538 4.120 0.001 0.000 0.285 135 V C -0.173 176.032 176.094 0.184 0.000 1.014 135 V CA -0.780 61.646 62.300 0.210 0.000 0.831 135 V CB 1.558 33.386 31.823 0.007 0.000 1.000 135 V HN 0.731 nan 8.190 nan 0.000 0.433 136 V N 3.768 123.752 119.914 0.118 0.000 2.394 136 V HA 0.711 4.832 4.120 0.001 0.000 0.282 136 V C 0.180 176.308 176.094 0.056 0.000 1.031 136 V CA -0.094 62.267 62.300 0.101 0.000 0.881 136 V CB 1.531 33.401 31.823 0.079 0.000 0.982 136 V HN 0.829 nan 8.190 nan 0.000 0.451 137 S N 3.246 118.985 115.700 0.065 0.000 2.546 137 S HA 0.792 5.263 4.470 0.001 0.000 0.274 137 S C -1.223 173.407 174.600 0.050 0.000 1.121 137 S CA -0.741 57.476 58.200 0.029 0.000 0.887 137 S CB 1.836 65.029 63.200 -0.011 0.000 1.094 137 S HN 0.759 nan 8.310 nan 0.000 0.474 138 K N 2.915 123.329 120.400 0.024 0.000 2.578 138 K HA 0.449 4.770 4.320 0.001 0.000 0.250 138 K C -1.299 175.309 176.600 0.014 0.000 0.955 138 K CA -0.515 55.789 56.287 0.029 0.000 0.825 138 K CB 1.024 33.533 32.500 0.016 0.000 1.151 138 K HN 0.603 nan 8.250 nan 0.000 0.432 139 N N 3.225 121.941 118.700 0.026 0.000 2.370 139 N HA 0.215 4.956 4.740 0.001 0.000 0.303 139 N C -0.056 175.466 175.510 0.019 0.000 1.103 139 N CA -0.321 52.736 53.050 0.011 0.000 0.848 139 N CB 1.288 39.778 38.487 0.005 0.000 1.235 139 N HN 0.518 nan 8.380 nan 0.000 0.496 140 N N 1.293 119.999 118.700 0.010 0.000 2.258 140 N HA -0.135 4.606 4.740 0.001 0.000 0.187 140 N C 0.343 175.864 175.510 0.019 0.000 1.012 140 N CA 1.154 54.211 53.050 0.012 0.000 0.870 140 N CB 0.165 38.657 38.487 0.008 0.000 0.977 140 N HN 0.631 nan 8.380 nan 0.000 0.434 141 E N -0.121 120.091 120.200 0.021 0.000 2.479 141 E HA 0.081 4.431 4.350 0.001 0.000 0.193 141 E C -0.175 176.450 176.600 0.042 0.000 1.049 141 E CA 0.270 56.684 56.400 0.024 0.000 0.870 141 E CB 0.388 30.097 29.700 0.015 0.000 0.944 141 E HN 0.267 nan 8.360 nan 0.000 0.492 142 D N -0.271 120.166 120.400 0.062 0.000 2.626 142 D HA 0.164 4.804 4.640 0.001 0.000 0.278 142 D C -0.894 175.478 176.300 0.119 0.000 1.211 142 D CA -0.604 53.464 54.000 0.113 0.000 0.903 142 D CB 1.574 42.463 40.800 0.148 0.000 1.408 142 D HN -0.328 nan 8.370 nan 0.000 0.454 143 D N -0.203 120.292 120.400 0.159 0.000 2.377 143 D HA 0.473 5.114 4.640 0.001 0.000 0.245 143 D C -0.227 176.084 176.300 0.018 0.000 1.196 143 D CA -0.176 53.842 54.000 0.031 0.000 0.962 143 D CB 0.701 41.454 40.800 -0.079 0.000 1.127 143 D HN 0.361 nan 8.370 nan 0.000 0.471 144 A N 0.751 123.512 122.820 -0.098 0.000 2.440 144 A HA 0.366 4.686 4.320 0.001 0.000 0.251 144 A C -1.057 176.384 177.584 -0.239 0.000 1.089 144 A CA 0.144 52.143 52.037 -0.064 0.000 0.779 144 A CB -0.102 18.866 19.000 -0.052 0.000 1.022 144 A HN 0.451 nan 8.150 nan 0.000 0.492 145 Y N -0.064 120.266 120.300 0.051 0.000 2.545 145 Y HA 0.511 5.061 4.550 0.001 0.000 0.348 145 Y C 0.435 176.398 175.900 0.106 0.000 1.002 145 Y CA -0.351 57.798 58.100 0.081 0.000 1.039 145 Y CB 2.707 41.223 38.460 0.094 0.000 1.271 145 Y HN 0.583 nan 8.280 nan 0.000 0.467 146 T N 2.033 116.765 114.554 0.296 0.000 2.792 146 T HA 0.217 4.568 4.350 0.001 0.000 0.280 146 T C -1.494 173.427 174.700 0.368 0.000 0.990 146 T CA -0.574 61.689 62.100 0.271 0.000 0.960 146 T CB 0.466 69.442 68.868 0.179 0.000 0.939 146 T HN 0.588 nan 8.240 nan 0.000 0.439 147 W N 2.975 124.374 121.300 0.165 0.000 2.606 147 W HA 0.651 5.312 4.660 0.002 0.000 0.332 147 W C -0.532 176.111 176.519 0.208 0.000 1.052 147 W CA -0.553 56.911 57.345 0.198 0.000 1.223 147 W CB 0.911 30.441 29.460 0.116 0.000 1.383 147 W HN 0.619 nan 8.180 nan 0.000 0.524 148 E N 3.868 123.987 120.200 -0.135 0.000 2.352 148 E HA 0.477 4.828 4.350 0.001 0.000 0.280 148 E C -1.800 174.541 176.600 -0.431 0.000 0.930 148 E CA -0.608 55.722 56.400 -0.116 0.000 0.765 148 E CB 2.188 31.911 29.700 0.038 0.000 1.219 148 E HN 0.273 nan 8.360 nan 0.000 0.434 149 S N 1.509 117.108 115.700 -0.169 0.000 2.535 149 S HA 0.334 4.805 4.470 0.001 0.000 0.272 149 S C -0.717 174.047 174.600 0.273 0.000 1.149 149 S CA -0.497 57.714 58.200 0.018 0.000 0.888 149 S CB 1.726 64.966 63.200 0.067 0.000 1.110 149 S HN 0.355 nan 8.310 nan 0.000 0.463 150 S N 2.414 118.232 115.700 0.197 0.000 2.572 150 S HA 0.466 4.937 4.470 0.001 0.000 0.228 150 S C 0.796 175.465 174.600 0.114 0.000 0.963 150 S CA 0.321 58.644 58.200 0.204 0.000 0.939 150 S CB 0.432 63.706 63.200 0.124 0.000 0.804 150 S HN 1.836 nan 8.310 nan 0.000 0.480 151 A N 0.663 123.495 122.820 0.019 0.000 2.846 151 A HA -0.147 4.173 4.320 0.001 0.000 0.287 151 A C 1.141 178.712 177.584 -0.021 0.000 1.469 151 A CA 0.814 52.756 52.037 -0.159 0.000 0.757 151 A CB -1.889 16.814 19.000 -0.495 0.000 1.033 151 A HN 0.673 nan 8.150 nan 0.000 0.516 152 G N -1.978 106.870 108.800 0.079 0.000 3.393 152 G HA2 0.553 4.513 3.960 0.001 0.000 0.255 152 G HA3 0.553 4.513 3.960 0.001 0.000 0.255 152 G C 1.542 176.508 174.900 0.110 0.000 1.097 152 G CA 1.389 46.532 45.100 0.071 0.000 0.780 152 G HN 2.290 nan 8.290 nan 0.000 0.540 153 G N -0.463 108.467 108.800 0.216 0.000 2.218 153 G HA2 -0.124 3.837 3.960 0.001 0.000 0.216 153 G HA3 -0.124 3.837 3.960 0.001 0.000 0.216 153 G C 0.455 175.575 174.900 0.367 0.000 0.994 153 G CA 0.676 45.954 45.100 0.296 0.000 0.637 153 G HN 1.401 nan 8.290 nan 0.000 0.505 154 T N -1.017 113.681 114.554 0.239 0.000 2.907 154 T HA 0.854 5.205 4.350 0.001 0.000 0.290 154 T C -0.535 174.114 174.700 -0.085 0.000 1.066 154 T CA -0.319 61.751 62.100 -0.051 0.000 1.012 154 T CB 2.624 71.417 68.868 -0.124 0.000 1.184 154 T HN 1.564 nan 8.240 nan 0.000 0.522 155 F N -1.209 118.454 119.950 -0.478 0.000 2.626 155 F HA 0.810 5.338 4.527 0.002 0.000 0.311 155 F C -0.420 175.175 175.800 -0.341 0.000 1.088 155 F CA -1.048 56.619 58.000 -0.555 0.000 0.949 155 F CB 1.429 39.856 39.000 -0.955 0.000 1.322 155 F HN 0.885 nan 8.300 nan 0.000 0.461 156 T N -0.337 114.099 114.554 -0.197 0.000 2.918 156 T HA 0.826 5.176 4.350 0.001 0.000 0.286 156 T C -1.344 173.421 174.700 0.109 0.000 1.026 156 T CA -0.848 61.198 62.100 -0.090 0.000 1.031 156 T CB 1.738 70.558 68.868 -0.079 0.000 1.046 156 T HN 0.773 nan 8.240 nan 0.000 0.479 157 V N 2.279 122.337 119.914 0.239 0.000 2.524 157 V HA 0.605 4.725 4.120 0.001 0.000 0.297 157 V C -0.489 175.795 176.094 0.317 0.000 1.035 157 V CA -0.637 61.880 62.300 0.361 0.000 0.867 157 V CB 1.885 33.968 31.823 0.434 0.000 1.004 157 V HN 1.226 nan 8.190 nan 0.000 0.426 158 T N 2.043 116.792 114.554 0.325 0.000 2.886 158 T HA 0.409 4.760 4.350 0.001 0.000 0.292 158 T C -0.028 174.806 174.700 0.224 0.000 1.012 158 T CA -0.655 61.592 62.100 0.246 0.000 0.982 158 T CB 1.752 70.695 68.868 0.125 0.000 1.018 158 T HN 0.781 nan 8.240 nan 0.000 0.451 159 S N 1.780 117.514 115.700 0.057 0.000 2.549 159 S HA 0.239 4.710 4.470 0.001 0.000 0.286 159 S C 0.142 174.623 174.600 -0.198 0.000 1.314 159 S CA -0.491 57.482 58.200 -0.378 0.000 1.062 159 S CB -0.014 62.990 63.200 -0.327 0.000 0.865 159 S HN 0.669 nan 8.310 nan 0.000 0.498 160 T N 4.299 118.712 114.554 -0.234 0.000 3.390 160 T HA 0.394 4.745 4.350 0.001 0.000 0.315 160 T C -2.056 172.582 174.700 -0.103 0.000 1.799 160 T CA -0.867 61.172 62.100 -0.102 0.000 1.553 160 T CB -0.030 68.815 68.868 -0.038 0.000 1.002 160 T HN 0.647 nan 8.240 nan 0.000 0.715 165 L N 1.730 122.957 121.223 0.006 0.000 2.462 165 L HA 0.207 4.548 4.340 0.001 0.000 0.272 165 L C 1.675 178.546 176.870 0.002 0.000 1.166 165 L CA 0.189 55.032 54.840 0.004 0.000 0.880 165 L CB 0.952 43.014 42.059 0.005 0.000 1.142 165 L HN -0.114 nan 8.230 nan 0.000 0.473 166 K N 2.754 123.156 120.400 0.002 0.000 2.116 166 K HA 0.076 4.396 4.320 0.001 0.000 0.203 166 K C 0.573 177.173 176.600 0.000 0.000 1.052 166 K CA 0.790 57.078 56.287 0.003 0.000 0.952 166 K CB 0.261 32.764 32.500 0.006 0.000 0.729 166 K HN 0.441 nan 8.250 nan 0.000 0.446 167 R N -0.957 119.539 120.500 -0.005 0.000 2.633 167 R HA 0.301 4.642 4.340 0.001 0.000 0.256 167 R C -1.291 174.994 176.300 -0.025 0.000 1.131 167 R CA 0.174 56.267 56.100 -0.011 0.000 0.994 167 R CB 1.410 31.703 30.300 -0.012 0.000 1.261 167 R HN 0.321 nan 8.270 nan 0.000 0.446 168 G N 1.023 109.805 108.800 -0.030 0.000 2.270 168 G HA2 0.041 4.002 3.960 0.001 0.000 0.268 168 G HA3 0.041 4.002 3.960 0.001 0.000 0.268 168 G C -1.530 173.345 174.900 -0.041 0.000 1.312 168 G CA -0.386 44.685 45.100 -0.047 0.000 1.050 168 G HN 0.580 nan 8.290 nan 0.000 0.474 169 T N 0.056 114.581 114.554 -0.049 0.000 2.933 169 T HA 0.712 5.062 4.350 0.001 0.000 0.305 169 T C -0.567 174.117 174.700 -0.026 0.000 1.092 169 T CA -0.633 61.440 62.100 -0.045 0.000 1.008 169 T CB 2.215 71.033 68.868 -0.083 0.000 1.102 169 T HN 0.666 nan 8.240 nan 0.000 0.469 170 R N 2.483 122.982 120.500 -0.002 0.000 2.435 170 R HA 0.568 4.909 4.340 0.001 0.000 0.308 170 R C -1.142 175.184 176.300 0.043 0.000 0.975 170 R CA -0.551 55.562 56.100 0.021 0.000 0.867 170 R CB 0.598 30.917 30.300 0.032 0.000 1.171 170 R HN 0.590 nan 8.270 nan 0.000 0.470 171 I N 5.173 125.772 120.570 0.048 0.000 2.328 171 I HA 0.242 4.413 4.170 0.001 0.000 0.287 171 I C -0.358 175.810 176.117 0.085 0.000 1.012 171 I CA -0.901 60.450 61.300 0.085 0.000 1.195 171 I CB 1.780 39.839 38.000 0.098 0.000 1.350 171 I HN 0.203 nan 8.210 nan 0.000 0.464 172 V N 7.640 127.616 119.914 0.104 0.000 2.350 172 V HA 0.299 4.419 4.120 0.001 0.000 0.276 172 V C -0.079 176.061 176.094 0.077 0.000 1.028 172 V CA -0.555 61.800 62.300 0.090 0.000 0.860 172 V CB 1.398 33.281 31.823 0.101 0.000 0.990 172 V HN 0.393 nan 8.190 nan 0.000 0.453 173 L N 4.666 125.907 121.223 0.029 0.000 2.265 173 L HA 0.420 4.761 4.340 0.001 0.000 0.289 173 L C -0.021 176.849 176.870 -0.000 0.000 1.033 173 L CA -0.307 54.507 54.840 -0.045 0.000 0.814 173 L CB 0.723 42.692 42.059 -0.150 0.000 1.203 173 L HN 0.662 nan 8.230 nan 0.000 0.423 174 H N 4.135 123.179 119.070 -0.043 0.000 2.864 174 H HA 0.367 4.924 4.556 0.001 0.000 0.281 174 H C -0.527 174.773 175.328 -0.046 0.000 1.093 174 H CA -0.335 55.702 56.048 -0.018 0.000 1.453 174 H CB 0.286 30.055 29.762 0.012 0.000 1.462 174 H HN 0.481 nan 8.280 nan 0.000 0.480 175 L N 4.844 125.786 121.223 -0.467 0.000 2.456 175 L HA 0.103 4.444 4.340 0.001 0.000 0.272 175 L C 0.864 177.523 176.870 -0.350 0.000 1.189 175 L CA -0.122 54.515 54.840 -0.337 0.000 0.846 175 L CB 0.401 42.342 42.059 -0.196 0.000 1.111 175 L HN 0.613 nan 8.230 nan 0.000 0.475 176 K N 1.908 122.200 120.400 -0.180 0.000 2.380 176 K HA -0.014 4.307 4.320 0.001 0.000 0.267 176 K C 0.984 177.532 176.600 -0.086 0.000 0.990 176 K CA -0.176 56.053 56.287 -0.097 0.000 0.946 176 K CB 0.636 33.097 32.500 -0.064 0.000 0.937 176 K HN 0.540 nan 8.250 nan 0.000 0.491 177 E N 1.217 121.389 120.200 -0.046 0.000 2.118 177 E HA -0.212 4.139 4.350 0.001 0.000 0.195 177 E C 0.408 176.989 176.600 -0.031 0.000 0.992 177 E CA 1.216 57.597 56.400 -0.031 0.000 0.804 177 E CB 0.115 29.813 29.700 -0.005 0.000 0.741 177 E HN 0.475 nan 8.360 nan 0.000 0.458 178 D N 0.095 120.477 120.400 -0.030 0.000 2.328 178 D HA -0.022 4.618 4.640 0.001 0.000 0.226 178 D C 0.611 176.897 176.300 -0.024 0.000 1.066 178 D CA 0.391 54.375 54.000 -0.027 0.000 0.861 178 D CB 0.434 41.218 40.800 -0.027 0.000 0.912 178 D HN 0.084 nan 8.370 nan 0.000 0.521 179 Q N 0.155 119.944 119.800 -0.019 0.000 2.141 179 Q HA 0.117 4.458 4.340 0.001 0.000 0.248 179 Q C 1.233 177.244 176.000 0.019 0.000 0.834 179 Q CA -0.057 55.769 55.803 0.038 0.000 1.096 179 Q CB 0.867 29.655 28.738 0.084 0.000 1.189 179 Q HN 0.198 nan 8.270 nan 0.000 0.471 180 Q N 0.403 120.176 119.800 -0.045 0.000 2.437 180 Q HA -0.151 4.190 4.340 0.001 0.000 0.210 180 Q C 1.559 177.508 176.000 -0.085 0.000 0.972 180 Q CA 0.811 56.584 55.803 -0.049 0.000 0.903 180 Q CB 0.151 28.861 28.738 -0.046 0.000 0.967 180 Q HN 0.681 nan 8.270 nan 0.000 0.486 181 E N -0.443 119.640 120.200 -0.195 0.000 2.265 181 E HA -0.197 4.154 4.350 0.001 0.000 0.196 181 E C 0.491 176.887 176.600 -0.340 0.000 0.996 181 E CA 0.857 57.079 56.400 -0.297 0.000 0.832 181 E CB -0.331 29.124 29.700 -0.408 0.000 0.756 181 E HN 0.368 nan 8.360 nan 0.000 0.491 182 Y N 0.673 120.997 120.300 0.040 0.000 2.519 182 Y HA 0.179 4.729 4.550 0.001 0.000 0.311 182 Y C 1.509 177.447 175.900 0.063 0.000 1.207 182 Y CA 0.284 58.438 58.100 0.090 0.000 1.289 182 Y CB 0.078 38.632 38.460 0.157 0.000 1.059 182 Y HN 0.067 nan 8.280 nan 0.000 0.507 183 L N -0.914 120.362 121.223 0.088 0.000 2.556 183 L HA 0.125 4.466 4.340 0.001 0.000 0.226 183 L C 0.439 177.333 176.870 0.041 0.000 1.089 183 L CA 0.171 55.048 54.840 0.063 0.000 0.864 183 L CB 0.133 42.210 42.059 0.030 0.000 1.067 183 L HN 0.021 nan 8.230 nan 0.000 0.477 184 E N 0.947 121.156 120.200 0.015 0.000 2.344 184 E HA -0.065 4.286 4.350 0.001 0.000 0.270 184 E C 0.662 177.274 176.600 0.020 0.000 1.021 184 E CA -0.053 56.349 56.400 0.002 0.000 0.887 184 E CB 1.184 30.865 29.700 -0.031 0.000 0.997 184 E HN 0.118 nan 8.360 nan 0.000 0.429 185 E N 3.292 123.503 120.200 0.018 0.000 2.058 185 E HA -0.290 4.061 4.350 0.001 0.000 0.194 185 E C 1.886 178.497 176.600 0.018 0.000 0.997 185 E CA 1.206 57.619 56.400 0.022 0.000 0.801 185 E CB 0.206 29.915 29.700 0.016 0.000 0.746 185 E HN 0.247 nan 8.360 nan 0.000 0.450 186 R N 0.961 121.465 120.500 0.008 0.000 2.066 186 R HA -0.125 4.215 4.340 0.001 0.000 0.232 186 R C 2.255 178.560 176.300 0.008 0.000 1.131 186 R CA 1.899 58.001 56.100 0.004 0.000 0.955 186 R CB -0.589 29.708 30.300 -0.004 0.000 0.851 186 R HN 0.018 nan 8.270 nan 0.000 0.432 187 R N 0.267 120.769 120.500 0.004 0.000 2.083 187 R HA -0.029 4.311 4.340 0.001 0.000 0.237 187 R C 2.174 178.511 176.300 0.062 0.000 1.137 187 R CA 1.908 58.015 56.100 0.012 0.000 0.951 187 R CB -0.761 29.515 30.300 -0.040 0.000 0.851 187 R HN 0.377 nan 8.270 nan 0.000 0.434 188 L N 0.002 121.270 121.223 0.074 0.000 2.093 188 L HA -0.108 4.233 4.340 0.001 0.000 0.208 188 L C 2.428 179.329 176.870 0.052 0.000 1.085 188 L CA 1.481 56.375 54.840 0.090 0.000 0.755 188 L CB -0.383 41.732 42.059 0.093 0.000 0.904 188 L HN 0.188 nan 8.230 nan 0.000 0.435 189 K N 0.010 120.430 120.400 0.033 0.000 2.032 189 K HA -0.185 4.135 4.320 0.001 0.000 0.209 189 K C 1.758 178.363 176.600 0.008 0.000 1.048 189 K CA 1.717 58.015 56.287 0.018 0.000 0.927 189 K CB -0.136 32.370 32.500 0.010 0.000 0.712 189 K HN 0.256 nan 8.250 nan 0.000 0.441 190 D N 0.734 121.138 120.400 0.008 0.000 2.144 190 D HA -0.143 4.497 4.640 0.001 0.000 0.200 190 D C 1.853 178.150 176.300 -0.005 0.000 0.978 190 D CA 0.774 54.771 54.000 -0.005 0.000 0.833 190 D CB -0.151 40.648 40.800 -0.001 0.000 0.961 190 D HN 0.008 nan 8.370 nan 0.000 0.470 191 L N 0.749 121.990 121.223 0.030 0.000 2.056 191 L HA -0.052 4.289 4.340 0.001 0.000 0.207 191 L C 2.190 179.087 176.870 0.045 0.000 1.078 191 L CA 1.146 56.018 54.840 0.053 0.000 0.749 191 L CB -0.452 41.661 42.059 0.091 0.000 0.901 191 L HN -0.027 nan 8.230 nan 0.000 0.433 192 I N -0.212 120.375 120.570 0.028 0.000 2.142 192 I HA -0.339 3.832 4.170 0.001 0.000 0.240 192 I C 2.830 178.948 176.117 0.002 0.000 1.078 192 I CA 1.862 63.177 61.300 0.026 0.000 1.343 192 I CB -0.723 37.289 38.000 0.020 0.000 1.046 192 I HN 0.264 nan 8.210 nan 0.000 0.405 193 K N 1.013 121.396 120.400 -0.028 0.000 2.103 193 K HA -0.252 4.068 4.320 0.001 0.000 0.207 193 K C 2.065 178.586 176.600 -0.132 0.000 1.048 193 K CA 2.009 58.257 56.287 -0.065 0.000 0.930 193 K CB -0.952 31.513 32.500 -0.057 0.000 0.716 193 K HN 0.358 nan 8.250 nan 0.000 0.444 194 K N -0.665 119.627 120.400 -0.181 0.000 2.113 194 K HA -0.189 4.131 4.320 0.001 0.000 0.208 194 K C 0.699 176.918 176.600 -0.634 0.000 1.047 194 K CA 1.804 57.849 56.287 -0.403 0.000 0.928 194 K CB -0.082 32.144 32.500 -0.457 0.000 0.716 194 K HN 0.798 nan 8.250 nan 0.000 0.446 195 H N -1.706 117.359 119.070 -0.010 0.000 2.750 195 H HA 0.114 4.670 4.556 0.001 0.000 0.252 195 H C 1.254 176.575 175.328 -0.012 0.000 1.176 195 H CA 0.423 56.502 56.048 0.052 0.000 0.987 195 H CB 0.818 30.743 29.762 0.273 0.000 1.810 195 H HN 0.193 nan 8.280 nan 0.000 0.630 196 S N 0.374 116.057 115.700 -0.029 0.000 2.423 196 S HA -0.170 4.300 4.470 0.001 0.000 0.231 196 S C 2.141 176.691 174.600 -0.084 0.000 1.014 196 S CA 1.211 59.396 58.200 -0.026 0.000 0.965 196 S CB -0.189 62.986 63.200 -0.041 0.000 0.785 196 S HN 0.545 nan 8.310 nan 0.000 0.495 197 E N 1.282 121.335 120.200 -0.246 0.000 2.118 197 E HA -0.045 4.306 4.350 0.001 0.000 0.195 197 E C 1.535 178.005 176.600 -0.217 0.000 0.992 197 E CA 1.493 57.706 56.400 -0.311 0.000 0.804 197 E CB -1.273 28.112 29.700 -0.526 0.000 0.741 197 E HN 0.770 nan 8.360 nan 0.000 0.458 198 F N -0.161 119.804 119.950 0.025 0.000 2.661 198 F HA 0.220 4.747 4.527 0.000 0.000 0.298 198 F C 0.702 176.511 175.800 0.016 0.000 1.137 198 F CA -0.273 57.739 58.000 0.021 0.000 1.454 198 F CB 0.414 39.437 39.000 0.039 0.000 1.103 198 F HN 0.066 nan 8.300 nan 0.000 0.577 199 I N 0.294 120.958 120.570 0.156 0.000 2.330 199 I HA 0.253 4.424 4.170 0.001 0.000 0.289 199 I C 1.358 177.496 176.117 0.035 0.000 1.001 199 I CA -0.501 60.876 61.300 0.129 0.000 1.193 199 I CB 0.677 38.767 38.000 0.150 0.000 1.345 199 I HN 0.030 nan 8.210 nan 0.000 0.461 200 G N 6.342 115.102 108.800 -0.067 0.000 3.295 200 G HA2 0.085 4.046 3.960 0.001 0.000 0.231 200 G HA3 0.085 4.046 3.960 0.001 0.000 0.231 200 G C -0.224 174.280 174.900 -0.660 0.000 1.277 200 G CA 0.296 45.204 45.100 -0.320 0.000 1.013 200 G HN 0.483 nan 8.290 nan 0.000 0.509 201 Y N -1.003 119.303 120.300 0.010 0.000 2.562 201 Y HA 0.277 4.828 4.550 0.002 0.000 0.345 201 Y C -0.332 175.572 175.900 0.008 0.000 1.045 201 Y CA -1.606 56.495 58.100 0.002 0.000 1.028 201 Y CB 1.406 39.852 38.460 -0.023 0.000 1.297 201 Y HN -0.055 nan 8.280 nan 0.000 0.463 202 D N 2.816 123.317 120.400 0.169 0.000 2.390 202 D HA 0.262 4.902 4.640 0.001 0.000 0.249 202 D C -0.457 175.901 176.300 0.096 0.000 1.144 202 D CA 0.406 54.473 54.000 0.111 0.000 0.880 202 D CB 1.312 42.182 40.800 0.117 0.000 1.182 202 D HN 0.389 nan 8.370 nan 0.000 0.451 203 I N 2.624 123.235 120.570 0.068 0.000 2.307 203 I HA 0.091 4.262 4.170 0.001 0.000 0.287 203 I C 0.649 176.792 176.117 0.043 0.000 1.054 203 I CA -0.415 60.915 61.300 0.050 0.000 1.218 203 I CB 0.599 38.625 38.000 0.043 0.000 1.398 203 I HN 0.053 nan 8.210 nan 0.000 0.475 204 E N 5.457 125.683 120.200 0.043 0.000 2.343 204 E HA 0.430 4.781 4.350 0.001 0.000 0.269 204 E C -0.895 175.726 176.600 0.035 0.000 1.047 204 E CA -0.716 55.710 56.400 0.043 0.000 0.874 204 E CB 1.850 31.581 29.700 0.051 0.000 1.033 204 E HN 0.298 nan 8.360 nan 0.000 0.409 205 L N 3.225 124.468 121.223 0.034 0.000 2.349 205 L HA 0.313 4.654 4.340 0.001 0.000 0.278 205 L C -0.933 175.957 176.870 0.033 0.000 0.996 205 L CA -0.280 54.580 54.840 0.033 0.000 0.825 205 L CB 1.329 43.407 42.059 0.032 0.000 1.243 205 L HN 0.576 nan 8.230 nan 0.000 0.412 206 M N 6.526 126.147 119.600 0.034 0.000 2.383 206 M HA 0.301 4.782 4.480 0.001 0.000 0.337 206 M C 0.270 176.588 176.300 0.031 0.000 1.422 206 M CA 0.008 55.327 55.300 0.032 0.000 1.333 206 M CB 0.509 33.129 32.600 0.033 0.000 1.488 206 M HN 0.676 nan 8.290 nan 0.000 0.454 207 V N 0.000 119.930 119.914 0.026 0.000 2.409 207 V HA 0.000 4.121 4.120 0.001 0.000 0.244 207 V CA 0.000 62.314 62.300 0.023 0.000 1.235 207 V CB 0.000 31.835 31.823 0.020 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556