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 1fta_1_B DATA FIRST_RESID 9 DATA SEQUENCE DVVTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEAYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPIIL GSPDDVLEFL KVYEKHS 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.318 176.300 0.030 0.000 2.045 9 D CA 0.000 54.012 54.000 0.021 0.000 0.868 9 D CB 0.000 40.813 40.800 0.021 0.000 0.688 10 V N -2.583 117.350 119.914 0.031 0.000 2.790 10 V HA 0.034 nan 4.120 nan 0.000 0.304 10 V C -0.307 175.828 176.094 0.068 0.000 1.142 10 V CA -0.085 62.241 62.300 0.044 0.000 1.282 10 V CB -0.599 31.249 31.823 0.042 0.000 0.877 10 V HN -0.122 8.083 8.190 0.025 0.000 0.504 11 V N 0.856 120.824 119.914 0.090 0.000 2.789 11 V HA 0.378 nan 4.120 nan 0.000 0.311 11 V C -0.409 175.789 176.094 0.172 0.000 1.073 11 V CA -1.171 61.215 62.300 0.144 0.000 0.921 11 V CB 2.821 34.771 31.823 0.212 0.000 1.009 11 V HN 0.115 8.350 8.190 0.075 0.000 0.426 12 T N 0.840 115.507 114.554 0.188 0.000 2.944 12 T HA 0.733 nan 4.350 nan 0.000 0.284 12 T C 0.573 175.424 174.700 0.252 0.000 1.010 12 T CA -1.641 60.581 62.100 0.203 0.000 1.025 12 T CB 2.460 71.406 68.868 0.129 0.000 1.079 12 T HN -0.266 8.075 8.240 0.168 0.000 0.516 13 L N 1.265 122.596 121.223 0.180 0.000 2.042 13 L HA -0.317 nan 4.340 nan 0.000 0.210 13 L C 0.985 177.861 176.870 0.010 0.000 1.076 13 L CA 4.009 58.776 54.840 -0.120 0.000 0.749 13 L CB -0.035 41.761 42.059 -0.438 0.000 0.893 13 L HN 0.503 8.877 8.230 0.240 0.000 0.432 14 T N -0.381 114.196 114.554 0.039 0.000 2.746 14 T HA -0.399 nan 4.350 nan 0.000 0.267 14 T C 2.220 176.957 174.700 0.062 0.000 1.039 14 T CA 4.687 66.807 62.100 0.033 0.000 1.142 14 T CB -0.744 68.142 68.868 0.031 0.000 0.866 14 T HN 0.190 8.463 8.240 0.056 0.000 0.444 15 R N 1.690 122.249 120.500 0.099 0.000 2.073 15 R HA -0.260 nan 4.340 nan 0.000 0.229 15 R C 1.539 177.915 176.300 0.127 0.000 1.120 15 R CA 3.057 59.213 56.100 0.094 0.000 0.967 15 R CB -0.116 30.245 30.300 0.103 0.000 0.862 15 R HN -0.746 7.593 8.270 0.115 0.000 0.436 16 F N 0.546 120.531 119.950 0.059 0.000 2.046 16 F HA -0.443 nan 4.527 nan 0.000 0.297 16 F C 1.715 177.531 175.800 0.027 0.000 1.123 16 F CA 4.256 62.302 58.000 0.076 0.000 1.199 16 F CB 0.118 39.229 39.000 0.185 0.000 0.972 16 F HN -0.240 8.276 8.300 0.361 0.000 0.474 17 V N -1.322 118.702 119.914 0.183 0.000 2.392 17 V HA -0.528 nan 4.120 nan 0.000 0.249 17 V C 2.035 178.109 176.094 -0.033 0.000 1.059 17 V CA 4.443 66.773 62.300 0.050 0.000 1.051 17 V CB -0.903 30.931 31.823 0.018 0.000 0.658 17 V HN 0.319 8.664 8.190 0.260 0.000 0.455 18 M N -0.089 119.498 119.600 -0.021 0.000 2.156 18 M HA -0.303 nan 4.480 nan 0.000 0.264 18 M C 1.670 177.935 176.300 -0.059 0.000 1.067 18 M CA 2.590 57.870 55.300 -0.033 0.000 1.131 18 M CB -0.488 32.104 32.600 -0.015 0.000 1.368 18 M HN -0.398 7.883 8.290 0.010 0.015 0.416 19 E N -0.104 120.045 120.200 -0.085 0.000 2.077 19 E HA -0.335 nan 4.350 nan 0.000 0.193 19 E C 2.436 178.942 176.600 -0.156 0.000 0.989 19 E CA 3.238 59.570 56.400 -0.113 0.000 0.800 19 E CB -0.511 29.112 29.700 -0.129 0.000 0.746 19 E HN -0.010 8.308 8.360 -0.069 0.000 0.452 20 E N -1.605 118.453 120.200 -0.237 0.000 2.106 20 E HA -0.254 nan 4.350 nan 0.000 0.192 20 E C 2.629 179.165 176.600 -0.105 0.000 0.984 20 E CA 2.538 58.810 56.400 -0.213 0.000 0.806 20 E CB -0.454 29.082 29.700 -0.273 0.000 0.750 20 E HN 0.153 8.333 8.360 -0.300 0.000 0.458 21 G N -1.136 107.615 108.800 -0.081 0.000 2.442 21 G HA2 -0.355 nan 3.960 nan 0.000 0.219 21 G HA3 -0.355 nan 3.960 nan 0.000 0.219 21 G C 1.266 176.144 174.900 -0.036 0.000 1.141 21 G CA 1.978 47.051 45.100 -0.044 0.000 0.763 21 G HN -0.178 8.056 8.290 -0.095 0.000 0.554 22 R N 0.922 121.394 120.500 -0.046 0.000 2.066 22 R HA -0.270 nan 4.340 nan 0.000 0.232 22 R C 3.153 179.434 176.300 -0.032 0.000 1.131 22 R CA 3.318 59.397 56.100 -0.034 0.000 0.955 22 R CB -0.182 30.096 30.300 -0.037 0.000 0.851 22 R HN -0.316 7.831 8.270 -0.059 0.088 0.432 23 K N 0.176 120.548 120.400 -0.046 0.000 2.063 23 K HA -0.281 nan 4.320 nan 0.000 0.208 23 K C 1.295 177.881 176.600 -0.023 0.000 1.048 23 K CA 2.717 58.981 56.287 -0.039 0.000 0.928 23 K CB -0.200 32.267 32.500 -0.055 0.000 0.713 23 K HN -0.216 7.995 8.250 -0.065 0.000 0.442 24 A N -4.186 118.622 122.820 -0.022 0.000 2.206 24 A HA -0.024 nan 4.320 nan 0.000 0.211 24 A C -0.443 177.144 177.584 0.004 0.000 1.158 24 A CA 0.056 52.091 52.037 -0.004 0.000 0.761 24 A CB 0.214 19.215 19.000 0.002 0.000 0.801 24 A HN -0.280 7.838 8.150 -0.033 0.012 0.473 25 R N -4.109 116.390 120.500 -0.001 0.000 3.422 25 R HA -0.334 nan 4.340 nan 0.000 0.267 25 R C 0.211 176.519 176.300 0.013 0.000 1.074 25 R CA -0.170 55.932 56.100 0.004 0.000 0.718 25 R CB -2.420 27.883 30.300 0.005 0.000 1.157 25 R HN -0.296 7.765 8.270 -0.010 0.203 0.440 26 G N -1.620 107.189 108.800 0.015 0.000 2.572 26 G HA2 0.007 nan 3.960 nan 0.000 0.261 26 G HA3 0.007 nan 3.960 nan 0.000 0.261 26 G C 0.851 175.768 174.900 0.028 0.000 1.197 26 G CA -0.250 44.869 45.100 0.031 0.000 0.870 26 G HN -0.543 7.751 8.290 0.006 0.000 0.548 27 T N -3.502 111.078 114.554 0.042 0.000 2.962 27 T HA -0.125 nan 4.350 nan 0.000 0.270 27 T C 1.327 176.044 174.700 0.028 0.000 1.088 27 T CA 0.695 62.816 62.100 0.034 0.000 1.127 27 T CB -0.189 68.706 68.868 0.045 0.000 0.883 27 T HN 0.445 8.722 8.240 0.061 0.000 0.493 28 G N 1.026 109.845 108.800 0.032 0.000 2.192 28 G HA2 -0.241 nan 3.960 nan 0.000 0.193 28 G HA3 -0.241 nan 3.960 nan 0.000 0.193 28 G C 0.280 175.197 174.900 0.029 0.000 0.999 28 G CA -0.162 44.948 45.100 0.016 0.000 0.659 28 G HN -0.323 7.961 8.290 0.045 0.033 0.503 29 E N 0.891 121.134 120.200 0.072 0.000 2.051 29 E HA -0.166 nan 4.350 nan 0.000 0.189 29 E C 0.735 177.366 176.600 0.052 0.000 0.979 29 E CA 2.613 59.083 56.400 0.116 0.000 0.803 29 E CB 0.186 30.022 29.700 0.227 0.000 0.761 29 E HN -0.383 8.031 8.360 0.090 0.000 0.451 30 L N -1.418 119.799 121.223 -0.010 0.000 2.046 30 L HA -0.263 nan 4.340 nan 0.000 0.208 30 L C 1.451 178.228 176.870 -0.155 0.000 1.077 30 L CA 3.508 58.193 54.840 -0.259 0.000 0.747 30 L CB -0.685 41.194 42.059 -0.300 0.000 0.896 30 L HN 0.329 8.617 8.230 0.096 0.000 0.432 31 T N 0.415 114.922 114.554 -0.079 0.000 2.624 31 T HA -0.461 nan 4.350 nan 0.000 0.268 31 T C 2.214 176.875 174.700 -0.066 0.000 1.041 31 T CA 4.768 66.829 62.100 -0.065 0.000 1.159 31 T CB -0.750 68.095 68.868 -0.039 0.000 0.863 31 T HN -0.097 8.113 8.240 -0.049 0.000 0.434 32 Q N 0.512 120.287 119.800 -0.042 0.000 2.181 32 Q HA -0.296 nan 4.340 nan 0.000 0.205 32 Q C 2.461 178.431 176.000 -0.049 0.000 0.980 32 Q CA 2.794 58.578 55.803 -0.031 0.000 0.862 32 Q CB -0.669 28.070 28.738 0.003 0.000 0.905 32 Q HN -0.268 7.987 8.270 -0.025 0.000 0.429 33 L N 1.085 122.261 121.223 -0.077 0.000 2.023 33 L HA -0.208 nan 4.340 nan 0.000 0.205 33 L C 1.762 178.531 176.870 -0.167 0.000 1.073 33 L CA 3.061 57.832 54.840 -0.116 0.000 0.745 33 L CB -0.273 41.681 42.059 -0.176 0.000 0.900 33 L HN -0.173 7.896 8.230 -0.080 0.113 0.435 34 L N -1.885 119.230 121.223 -0.181 0.000 2.131 34 L HA -0.453 nan 4.340 nan 0.000 0.210 34 L C 2.533 179.286 176.870 -0.195 0.000 1.092 34 L CA 2.616 57.331 54.840 -0.209 0.000 0.759 34 L CB -1.870 40.086 42.059 -0.172 0.000 0.903 34 L HN 0.319 8.446 8.230 -0.171 0.000 0.435 35 N N -0.084 118.536 118.700 -0.134 0.000 2.084 35 N HA -0.371 nan 4.740 nan 0.000 0.190 35 N C 2.430 177.875 175.510 -0.108 0.000 1.030 35 N CA 3.373 56.359 53.050 -0.105 0.000 0.849 35 N CB -0.104 38.344 38.487 -0.065 0.000 1.012 35 N HN 0.179 8.482 8.380 -0.114 0.009 0.423 36 S N 1.239 116.875 115.700 -0.107 0.000 2.370 36 S HA -0.311 nan 4.470 nan 0.000 0.226 36 S C 1.857 176.362 174.600 -0.158 0.000 1.033 36 S CA 3.718 61.855 58.200 -0.105 0.000 1.011 36 S CB -0.355 62.794 63.200 -0.085 0.000 0.852 36 S HN -0.546 7.705 8.310 -0.099 0.000 0.457 37 L N 1.457 122.540 121.223 -0.233 0.000 2.046 37 L HA -0.216 nan 4.340 nan 0.000 0.208 37 L C 1.658 178.361 176.870 -0.279 0.000 1.077 37 L CA 2.729 57.364 54.840 -0.342 0.000 0.747 37 L CB -1.036 40.715 42.059 -0.513 0.000 0.896 37 L HN -0.226 7.860 8.230 -0.229 0.007 0.432 38 C N -0.558 118.605 119.300 -0.227 0.000 2.413 38 C HA -0.459 nan 4.460 nan 0.000 0.276 38 C C 1.895 176.892 174.990 0.012 0.000 1.236 38 C CA 4.191 63.133 59.018 -0.127 0.000 1.735 38 C CB -1.686 25.987 27.740 -0.111 0.000 2.031 38 C HN 0.090 8.098 8.230 -0.233 0.082 0.474 39 T N 2.303 116.844 114.554 -0.021 0.000 2.684 39 T HA -0.427 nan 4.350 nan 0.000 0.267 39 T C 1.798 176.492 174.700 -0.010 0.000 1.036 39 T CA 5.264 67.362 62.100 -0.004 0.000 1.148 39 T CB -0.559 68.293 68.868 -0.027 0.000 0.863 39 T HN -0.148 8.058 8.240 -0.057 0.000 0.436 40 A N 0.843 123.631 122.820 -0.054 0.000 1.883 40 A HA -0.261 nan 4.320 nan 0.000 0.217 40 A C 1.713 179.294 177.584 -0.006 0.000 1.186 40 A CA 3.304 55.306 52.037 -0.059 0.000 0.624 40 A CB -0.875 18.049 19.000 -0.126 0.000 0.822 40 A HN -0.169 7.929 8.150 -0.087 0.000 0.444 41 V N -1.015 118.919 119.914 0.034 0.000 2.407 41 V HA -0.530 nan 4.120 nan 0.000 0.248 41 V C 2.311 178.531 176.094 0.210 0.000 1.055 41 V CA 4.611 67.016 62.300 0.175 0.000 1.049 41 V CB -1.176 30.752 31.823 0.174 0.000 0.662 41 V HN 0.036 8.211 8.190 -0.024 0.000 0.455 42 K N -0.884 119.620 120.400 0.175 0.000 2.057 42 K HA -0.369 nan 4.320 nan 0.000 0.206 42 K C 1.992 178.589 176.600 -0.004 0.000 1.050 42 K CA 3.747 60.082 56.287 0.080 0.000 0.935 42 K CB -0.326 32.194 32.500 0.034 0.000 0.715 42 K HN -0.264 8.092 8.250 0.177 0.000 0.439 43 A N -0.405 122.406 122.820 -0.014 0.000 1.933 43 A HA -0.193 nan 4.320 nan 0.000 0.218 43 A C 2.410 179.946 177.584 -0.080 0.000 1.175 43 A CA 2.984 54.994 52.037 -0.044 0.000 0.628 43 A CB -0.798 18.179 19.000 -0.038 0.000 0.814 43 A HN -0.137 8.015 8.150 0.004 0.000 0.444 44 I N -2.012 118.499 120.570 -0.097 0.000 2.286 44 I HA -0.533 nan 4.170 nan 0.000 0.245 44 I C 1.699 177.580 176.117 -0.393 0.000 1.104 44 I CA 3.970 65.149 61.300 -0.202 0.000 1.397 44 I CB -0.192 37.712 38.000 -0.160 0.000 1.072 44 I HN 0.309 8.490 8.210 -0.048 0.000 0.417 45 S N -0.404 115.061 115.700 -0.392 0.000 2.359 45 S HA -0.403 nan 4.470 nan 0.000 0.224 45 S C 2.223 176.704 174.600 -0.198 0.000 1.035 45 S CA 3.783 61.757 58.200 -0.378 0.000 1.018 45 S CB -0.363 62.821 63.200 -0.027 0.000 0.876 45 S HN 0.172 8.300 8.310 -0.193 0.066 0.448 46 S N 1.127 116.752 115.700 -0.124 0.000 2.368 46 S HA -0.290 nan 4.470 nan 0.000 0.225 46 S C 1.768 176.318 174.600 -0.084 0.000 1.030 46 S CA 3.274 61.424 58.200 -0.083 0.000 0.999 46 S CB -0.325 62.838 63.200 -0.063 0.000 0.844 46 S HN -0.094 8.152 8.310 -0.107 0.000 0.459 47 A N 0.320 123.077 122.820 -0.105 0.000 1.968 47 A HA -0.116 nan 4.320 nan 0.000 0.217 47 A C 2.960 180.491 177.584 -0.089 0.000 1.169 47 A CA 2.722 54.710 52.037 -0.082 0.000 0.638 47 A CB -0.572 18.381 19.000 -0.079 0.000 0.812 47 A HN -0.551 7.442 8.150 -0.127 0.080 0.446 48 V N 0.032 119.853 119.914 -0.155 0.000 2.427 48 V HA -0.389 nan 4.120 nan 0.000 0.248 48 V C 2.070 178.129 176.094 -0.058 0.000 1.051 48 V CA 3.626 65.851 62.300 -0.125 0.000 1.048 48 V CB -0.637 31.038 31.823 -0.246 0.000 0.666 48 V HN 0.202 8.168 8.190 -0.231 0.086 0.456 49 R N -3.835 116.630 120.500 -0.058 0.000 2.339 49 R HA -0.185 nan 4.340 nan 0.000 0.199 49 R C 0.032 176.325 176.300 -0.012 0.000 1.018 49 R CA -0.220 55.866 56.100 -0.023 0.000 1.036 49 R CB -0.540 29.747 30.300 -0.022 0.000 0.899 49 R HN -0.233 7.982 8.270 -0.092 0.000 0.473 50 K N -4.902 115.492 120.400 -0.011 0.000 3.117 50 K HA -0.338 nan 4.320 nan 0.000 0.269 50 K C -0.785 175.825 176.600 0.016 0.000 1.098 50 K CA 0.247 56.540 56.287 0.009 0.000 0.785 50 K CB -3.259 29.252 32.500 0.017 0.000 1.242 50 K HN -0.517 7.513 8.250 -0.024 0.206 0.491 51 A N -1.763 121.058 122.820 0.003 0.000 2.489 51 A HA 0.047 nan 4.320 nan 0.000 0.289 51 A C 0.286 177.886 177.584 0.027 0.000 1.216 51 A CA 0.950 52.992 52.037 0.008 0.000 0.883 51 A CB -1.091 17.904 19.000 -0.009 0.000 1.110 51 A HN -0.489 7.654 8.150 -0.012 0.000 0.523 52 G N 4.033 112.868 108.800 0.058 0.000 2.175 52 G HA2 -0.218 nan 3.960 nan 0.000 0.182 52 G HA3 -0.218 nan 3.960 nan 0.000 0.182 52 G C 0.708 175.694 174.900 0.143 0.000 1.003 52 G CA -0.092 45.071 45.100 0.106 0.000 0.666 52 G HN -0.093 8.230 8.290 0.054 0.000 0.506 53 I N -0.965 119.680 120.570 0.124 0.000 2.850 53 I HA -0.275 nan 4.170 nan 0.000 0.266 53 I C 0.493 176.768 176.117 0.263 0.000 1.257 53 I CA 2.061 63.479 61.300 0.196 0.000 1.465 53 I CB -1.593 36.536 38.000 0.214 0.000 1.091 53 I HN -0.266 7.996 8.210 0.088 0.000 0.467 54 A N 1.272 124.188 122.820 0.160 0.000 1.972 54 A HA -0.356 nan 4.320 nan 0.000 0.219 54 A C 1.773 179.389 177.584 0.053 0.000 1.169 54 A CA 3.056 55.151 52.037 0.097 0.000 0.635 54 A CB -1.078 17.922 19.000 0.000 0.000 0.810 54 A HN 0.232 8.415 8.150 0.126 0.042 0.446 55 H N -2.452 116.662 119.070 0.073 0.000 2.495 55 H HA -0.148 nan 4.556 nan 0.000 0.287 55 H C 2.614 177.955 175.328 0.022 0.000 1.033 55 H CA 3.616 59.688 56.048 0.040 0.000 1.307 55 H CB 0.061 29.836 29.762 0.021 0.000 1.401 55 H HN -0.250 8.062 8.280 0.274 0.132 0.555 56 L N 0.071 121.374 121.223 0.135 0.000 2.023 56 L HA -0.259 nan 4.340 nan 0.000 0.205 56 L C 1.974 178.749 176.870 -0.157 0.000 1.073 56 L CA 2.358 57.180 54.840 -0.030 0.000 0.745 56 L CB 0.107 42.109 42.059 -0.095 0.000 0.900 56 L HN -0.713 7.481 8.230 0.192 0.151 0.435 57 Y N -1.629 118.675 120.300 0.008 0.000 2.621 57 Y HA -0.200 nan 4.550 nan 0.000 0.330 57 Y C 0.298 176.185 175.900 -0.022 0.000 1.219 57 Y CA 0.973 59.069 58.100 -0.007 0.000 1.286 57 Y CB -1.722 36.731 38.460 -0.011 0.000 1.053 57 Y HN -0.297 8.172 8.280 0.315 0.000 0.498 58 G N -1.656 107.157 108.800 0.021 0.000 2.225 58 G HA2 -0.458 nan 3.960 nan 0.000 0.264 58 G HA3 -0.458 nan 3.960 nan 0.000 0.264 58 G C 0.599 175.482 174.900 -0.028 0.000 1.060 58 G CA 0.028 45.126 45.100 -0.003 0.000 0.833 58 G HN -0.527 7.648 8.290 0.001 0.116 0.498 59 I N -1.075 119.444 120.570 -0.086 0.000 2.454 59 I HA -0.276 nan 4.170 nan 0.000 0.254 59 I C -0.505 175.528 176.117 -0.139 0.000 1.156 59 I CA 2.317 63.536 61.300 -0.136 0.000 1.433 59 I CB 0.153 38.010 38.000 -0.238 0.000 1.082 59 I HN 0.015 8.176 8.210 -0.082 0.000 0.432 60 A N -1.866 120.872 122.820 -0.135 0.000 2.676 60 A HA 0.209 nan 4.320 nan 0.000 0.297 60 A C -0.709 176.873 177.584 -0.003 0.000 1.132 60 A CA -0.619 51.386 52.037 -0.053 0.000 0.972 60 A CB -0.234 18.766 19.000 0.000 0.000 1.197 60 A HN -0.002 8.032 8.150 -0.126 0.041 0.524 73 L N 2.543 123.772 121.223 0.010 0.000 2.043 73 L HA -0.225 nan 4.340 nan 0.000 0.212 73 L C 0.173 177.051 176.870 0.013 0.000 1.075 73 L CA 2.524 57.368 54.840 0.006 0.000 0.752 73 L CB -0.996 41.066 42.059 0.006 0.000 0.891 73 L HN -0.062 8.176 8.230 0.012 0.000 0.432 74 D N -4.428 115.987 120.400 0.024 0.000 2.219 74 D HA -0.227 nan 4.640 nan 0.000 0.205 74 D C 2.438 178.758 176.300 0.034 0.000 0.970 74 D CA 3.161 57.182 54.000 0.036 0.000 0.851 74 D CB -1.136 39.686 40.800 0.037 0.000 0.943 74 D HN 0.498 8.883 8.370 0.024 0.000 0.488 75 V N 1.107 121.035 119.914 0.022 0.000 2.379 75 V HA -0.214 nan 4.120 nan 0.000 0.245 75 V C 2.104 178.210 176.094 0.021 0.000 1.044 75 V CA 3.296 65.608 62.300 0.020 0.000 1.036 75 V CB -0.606 31.223 31.823 0.011 0.000 0.664 75 V HN -0.515 7.541 8.190 0.018 0.145 0.453 76 L N -0.293 120.937 121.223 0.012 0.000 2.017 76 L HA -0.399 nan 4.340 nan 0.000 0.208 76 L C 1.649 178.523 176.870 0.007 0.000 1.073 76 L CA 3.527 58.369 54.840 0.003 0.000 0.745 76 L CB -0.555 41.500 42.059 -0.007 0.000 0.894 76 L HN 0.385 8.545 8.230 0.010 0.076 0.432 77 S N -0.840 114.870 115.700 0.016 0.000 2.370 77 S HA -0.462 nan 4.470 nan 0.000 0.226 77 S C 2.120 176.754 174.600 0.057 0.000 1.033 77 S CA 4.568 62.785 58.200 0.028 0.000 1.011 77 S CB -0.773 62.458 63.200 0.051 0.000 0.852 77 S HN 0.417 8.630 8.310 0.016 0.107 0.457 78 N N 0.714 119.465 118.700 0.085 0.000 2.120 78 N HA -0.271 nan 4.740 nan 0.000 0.188 78 N C 1.621 177.187 175.510 0.094 0.000 1.024 78 N CA 3.171 56.306 53.050 0.143 0.000 0.852 78 N CB -0.002 38.554 38.487 0.115 0.000 1.003 78 N HN -0.483 7.861 8.380 0.068 0.076 0.424 79 D N 0.470 120.898 120.400 0.047 0.000 2.117 79 D HA -0.268 nan 4.640 nan 0.000 0.197 79 D C 2.627 178.924 176.300 -0.004 0.000 0.987 79 D CA 3.632 57.646 54.000 0.023 0.000 0.829 79 D CB -0.190 40.617 40.800 0.011 0.000 0.961 79 D HN 0.079 8.392 8.370 0.039 0.081 0.460 80 L N -0.596 120.617 121.223 -0.016 0.000 2.046 80 L HA -0.375 nan 4.340 nan 0.000 0.208 80 L C 2.332 179.152 176.870 -0.083 0.000 1.077 80 L CA 3.462 58.276 54.840 -0.042 0.000 0.747 80 L CB -0.143 41.892 42.059 -0.040 0.000 0.896 80 L HN 0.220 8.447 8.230 -0.005 0.000 0.432 81 V N -0.222 119.621 119.914 -0.119 0.000 2.270 81 V HA -0.473 nan 4.120 nan 0.000 0.245 81 V C 2.216 178.149 176.094 -0.269 0.000 1.043 81 V CA 4.301 66.431 62.300 -0.283 0.000 1.014 81 V CB -0.802 30.703 31.823 -0.529 0.000 0.645 81 V HN -0.158 7.991 8.190 -0.068 0.000 0.447 82 M N -1.083 118.442 119.600 -0.126 0.000 2.073 82 M HA -0.510 nan 4.480 nan 0.000 0.258 82 M C 2.253 178.528 176.300 -0.042 0.000 1.070 82 M CA 2.842 58.130 55.300 -0.020 0.000 1.103 82 M CB -1.627 31.017 32.600 0.073 0.000 1.321 82 M HN 0.262 8.520 8.290 -0.054 0.000 0.405 83 N N -0.548 118.129 118.700 -0.039 0.000 2.188 83 N HA -0.244 nan 4.740 nan 0.000 0.184 83 N C 2.729 178.211 175.510 -0.047 0.000 1.018 83 N CA 3.051 56.080 53.050 -0.034 0.000 0.858 83 N CB -0.073 38.399 38.487 -0.024 0.000 0.989 83 N HN 0.066 8.425 8.380 -0.035 0.000 0.426 84 M N 0.356 119.913 119.600 -0.072 0.000 2.132 84 M HA -0.262 nan 4.480 nan 0.000 0.263 84 M C 2.271 178.527 176.300 -0.073 0.000 1.065 84 M CA 3.020 58.277 55.300 -0.072 0.000 1.122 84 M CB -0.277 32.263 32.600 -0.099 0.000 1.365 84 M HN -0.153 8.085 8.290 -0.087 0.000 0.411 85 L N -1.441 119.717 121.223 -0.109 0.000 2.056 85 L HA -0.428 nan 4.340 nan 0.000 0.207 85 L C 2.373 179.215 176.870 -0.046 0.000 1.078 85 L CA 2.723 57.509 54.840 -0.091 0.000 0.749 85 L CB -0.583 41.401 42.059 -0.123 0.000 0.901 85 L HN 0.208 8.352 8.230 -0.143 0.000 0.433 86 K N -0.642 119.728 120.400 -0.051 0.000 2.009 86 K HA -0.396 nan 4.320 nan 0.000 0.210 86 K C 2.712 179.247 176.600 -0.107 0.000 1.049 86 K CA 3.619 59.859 56.287 -0.078 0.000 0.929 86 K CB -0.187 32.270 32.500 -0.072 0.000 0.714 86 K HN 0.108 8.327 8.250 -0.053 0.000 0.440 87 S N -0.477 115.202 115.700 -0.036 0.000 2.440 87 S HA -0.243 nan 4.470 nan 0.000 0.238 87 S C 1.002 175.736 174.600 0.223 0.000 1.010 87 S CA 2.907 61.148 58.200 0.068 0.000 0.972 87 S CB -0.330 62.908 63.200 0.064 0.000 0.774 87 S HN -0.248 8.043 8.310 -0.032 0.000 0.501 88 S N 0.404 116.183 115.700 0.131 0.000 2.474 88 S HA -0.161 nan 4.470 nan 0.000 0.235 88 S C 0.162 174.961 174.600 0.330 0.000 0.997 88 S CA 1.252 59.552 58.200 0.167 0.000 0.949 88 S CB 0.435 63.668 63.200 0.055 0.000 0.766 88 S HN -0.697 7.467 8.310 0.045 0.173 0.517 89 F N -3.559 116.397 119.950 0.010 0.000 3.057 89 F HA -0.401 nan 4.527 nan 0.000 0.287 89 F C -1.018 174.810 175.800 0.046 0.000 0.834 89 F CA 0.591 58.605 58.000 0.023 0.000 1.147 89 F CB -2.292 36.718 39.000 0.016 0.000 1.245 89 F HN -0.282 8.034 8.300 0.114 0.053 0.509 90 A N -4.616 118.310 122.820 0.177 0.000 2.469 90 A HA 0.243 nan 4.320 nan 0.000 0.245 90 A C -1.401 176.310 177.584 0.212 0.000 1.221 90 A CA 0.096 52.257 52.037 0.206 0.000 0.946 90 A CB 2.126 21.231 19.000 0.175 0.000 1.049 90 A HN -0.471 7.734 8.150 0.127 0.022 0.529 91 T N -5.402 109.224 114.554 0.120 0.000 2.918 91 T HA 0.629 nan 4.350 nan 0.000 0.286 91 T C 0.517 175.251 174.700 0.058 0.000 1.026 91 T CA -2.225 59.943 62.100 0.112 0.000 1.031 91 T CB 2.420 71.344 68.868 0.093 0.000 1.046 91 T HN -0.472 7.810 8.240 0.070 0.000 0.479 92 C N -0.775 118.563 119.300 0.063 0.000 3.095 92 C HA 0.569 nan 4.460 nan 0.000 0.472 92 C C -0.950 174.064 174.990 0.042 0.000 1.348 92 C CA -0.341 58.696 59.018 0.032 0.000 2.206 92 C CB 1.718 29.466 27.740 0.014 0.000 3.088 92 C HN 0.721 9.007 8.230 0.093 0.000 0.599 93 V N 0.735 120.691 119.914 0.070 0.000 2.760 93 V HA 0.673 nan 4.120 nan 0.000 0.309 93 V C -2.545 173.620 176.094 0.117 0.000 1.077 93 V CA -0.389 61.955 62.300 0.072 0.000 0.910 93 V CB 2.895 34.749 31.823 0.052 0.000 1.008 93 V HN -0.850 7.397 8.190 0.094 0.000 0.424 94 L N 5.226 126.521 121.223 0.121 0.000 2.372 94 L HA 0.717 nan 4.340 nan 0.000 0.274 94 L C -1.685 175.238 176.870 0.088 0.000 0.988 94 L CA -0.784 54.169 54.840 0.188 0.000 0.833 94 L CB 2.653 44.860 42.059 0.247 0.000 1.236 94 L HN 0.430 8.715 8.230 0.092 0.000 0.410 95 V N 5.410 125.331 119.914 0.012 0.000 2.409 95 V HA 0.477 nan 4.120 nan 0.000 0.291 95 V C -1.765 174.027 176.094 -0.504 0.000 1.020 95 V CA -1.259 60.962 62.300 -0.131 0.000 0.848 95 V CB 1.800 33.607 31.823 -0.026 0.000 0.990 95 V HN 0.533 8.778 8.190 0.091 0.000 0.430 96 S N 5.033 120.396 115.700 -0.561 0.000 2.566 96 S HA 0.492 nan 4.470 nan 0.000 0.298 96 S C 0.712 174.922 174.600 -0.649 0.000 1.083 96 S CA -2.668 55.001 58.200 -0.885 0.000 0.978 96 S CB 1.837 64.639 63.200 -0.663 0.000 1.073 96 S HN 0.231 8.361 8.310 -0.299 0.000 0.491 97 E N 7.256 126.930 120.200 -0.877 0.000 2.110 97 E HA -0.252 nan 4.350 nan 0.000 0.193 97 E C 0.867 177.343 176.600 -0.206 0.000 0.988 97 E CA 2.703 58.737 56.400 -0.611 0.000 0.804 97 E CB -0.104 29.282 29.700 -0.523 0.000 0.745 97 E HN 0.411 8.192 8.360 -0.965 0.000 0.458 98 E N -3.464 116.628 120.200 -0.180 0.000 2.358 98 E HA -0.049 nan 4.350 nan 0.000 0.195 98 E C -0.156 176.397 176.600 -0.079 0.000 1.010 98 E CA 0.830 57.175 56.400 -0.091 0.000 0.856 98 E CB 0.426 30.096 29.700 -0.049 0.000 0.795 98 E HN -0.540 7.657 8.360 -0.239 0.020 0.504 99 D N 0.426 120.781 120.400 -0.075 0.000 2.303 99 D HA 0.208 nan 4.640 nan 0.000 0.236 99 D C -0.676 175.613 176.300 -0.019 0.000 1.068 99 D CA -0.544 53.428 54.000 -0.046 0.000 0.830 99 D CB 1.537 42.322 40.800 -0.024 0.000 1.109 99 D HN -0.639 7.492 8.370 -0.104 0.176 0.496 100 K N 2.818 123.130 120.400 -0.147 0.000 2.209 100 K HA -0.303 nan 4.320 nan 0.000 0.204 100 K C -0.450 176.039 176.600 -0.186 0.000 1.048 100 K CA 1.833 57.957 56.287 -0.272 0.000 0.940 100 K CB 0.556 32.769 32.500 -0.478 0.000 0.729 100 K HN 0.490 8.642 8.250 -0.164 0.000 0.451 101 H N -3.873 115.259 119.070 0.103 0.000 2.747 101 H HA 0.166 nan 4.556 nan 0.000 0.371 101 H C -1.208 174.154 175.328 0.057 0.000 1.161 101 H CA -1.975 54.123 56.048 0.084 0.000 1.167 101 H CB 1.919 31.708 29.762 0.045 0.000 1.732 101 H HN -0.742 7.470 8.280 -0.046 0.040 0.544 102 A N 1.219 124.144 122.820 0.174 0.000 2.511 102 A HA 0.025 nan 4.320 nan 0.000 0.242 102 A C -0.128 177.507 177.584 0.085 0.000 1.069 102 A CA 0.450 52.538 52.037 0.086 0.000 0.763 102 A CB 0.524 19.556 19.000 0.053 0.000 1.001 102 A HN -0.070 8.419 8.150 0.193 -0.223 0.498 103 I N 3.862 124.474 120.570 0.069 0.000 2.342 103 I HA 0.025 nan 4.170 nan 0.000 0.291 103 I C -1.206 174.941 176.117 0.051 0.000 1.010 103 I CA 0.037 61.375 61.300 0.063 0.000 1.308 103 I CB 1.078 39.120 38.000 0.070 0.000 1.400 103 I HN 0.205 8.453 8.210 0.062 0.000 0.488 104 I N 6.733 127.323 120.570 0.033 0.000 2.359 104 I HA 0.296 nan 4.170 nan 0.000 0.294 104 I C -0.492 175.630 176.117 0.009 0.000 0.987 104 I CA -2.169 59.143 61.300 0.021 0.000 1.225 104 I CB 0.320 38.325 38.000 0.009 0.000 1.366 104 I HN -0.044 8.184 8.210 0.031 0.000 0.466 105 V N 7.498 127.413 119.914 0.001 0.000 2.775 105 V HA 0.021 nan 4.120 nan 0.000 0.299 105 V C 0.302 176.375 176.094 -0.035 0.000 1.062 105 V CA -0.280 62.005 62.300 -0.024 0.000 1.063 105 V CB 0.568 32.369 31.823 -0.036 0.000 0.994 105 V HN 0.136 8.331 8.190 0.007 0.000 0.483 106 E N 4.790 124.959 120.200 -0.052 0.000 2.437 106 E HA -0.061 nan 4.350 nan 0.000 0.263 106 E C -0.807 175.759 176.600 -0.056 0.000 1.030 106 E CA -0.107 56.263 56.400 -0.050 0.000 0.934 106 E CB -0.732 28.930 29.700 -0.062 0.000 0.943 106 E HN 0.239 8.562 8.360 -0.061 0.000 0.444 107 P HA -0.240 nan 4.420 nan 0.000 0.215 107 P C 1.574 178.857 177.300 -0.028 0.000 1.153 107 P CA 2.686 65.771 63.100 -0.025 0.000 0.853 107 P CB 0.065 31.758 31.700 -0.011 0.000 0.788 108 E N -1.754 118.425 120.200 -0.035 0.000 2.153 108 E HA -0.182 nan 4.350 nan 0.000 0.194 108 E C 1.419 177.965 176.600 -0.090 0.000 0.988 108 E CA 2.614 59.005 56.400 -0.016 0.000 0.811 108 E CB -0.764 28.935 29.700 -0.001 0.000 0.746 108 E HN 0.636 8.958 8.360 -0.037 0.016 0.466 109 K N -3.640 116.611 120.400 -0.248 0.000 2.387 109 K HA 0.088 nan 4.320 nan 0.000 0.198 109 K C -0.652 175.762 176.600 -0.309 0.000 1.022 109 K CA -0.603 55.337 56.287 -0.577 0.000 1.128 109 K CB 0.617 32.770 32.500 -0.578 0.000 0.853 109 K HN -0.536 7.461 8.250 -0.173 0.149 0.523 110 R N -1.136 119.295 120.500 -0.115 0.000 2.594 110 R HA -0.149 nan 4.340 nan 0.000 0.272 110 R C -0.116 176.202 176.300 0.030 0.000 1.074 110 R CA 0.790 56.869 56.100 -0.035 0.000 1.105 110 R CB 1.003 31.293 30.300 -0.016 0.000 1.008 110 R HN -0.705 7.343 8.270 -0.083 0.172 0.472 111 G N 0.456 109.282 108.800 0.043 0.000 2.866 111 G HA2 0.454 nan 3.960 nan 0.000 0.289 111 G HA3 0.454 nan 3.960 nan 0.000 0.289 111 G C -1.759 173.145 174.900 0.007 0.000 1.396 111 G CA -0.443 44.699 45.100 0.069 0.000 0.848 111 G HN -0.047 8.140 8.290 0.029 0.121 0.515 112 K N -3.261 117.086 120.400 -0.088 0.000 2.522 112 K HA 0.065 nan 4.320 nan 0.000 0.194 112 K C -0.265 176.084 176.600 -0.417 0.000 1.026 112 K CA 0.716 56.842 56.287 -0.268 0.000 1.119 112 K CB -0.163 32.112 32.500 -0.376 0.000 0.856 112 K HN -0.144 8.329 8.250 -0.055 -0.257 0.513 113 Y N -1.700 118.631 120.300 0.051 0.000 2.509 113 Y HA 0.575 nan 4.550 nan 0.000 0.341 113 Y C -1.524 174.427 175.900 0.085 0.000 1.038 113 Y CA -1.021 57.119 58.100 0.067 0.000 1.089 113 Y CB 3.419 41.913 38.460 0.057 0.000 1.241 113 Y HN -0.498 7.786 8.280 0.104 0.058 0.468 114 V N 1.582 121.671 119.914 0.291 0.000 2.409 114 V HA 0.564 nan 4.120 nan 0.000 0.291 114 V C -1.667 174.613 176.094 0.311 0.000 1.020 114 V CA -0.693 61.758 62.300 0.251 0.000 0.848 114 V CB 0.906 32.856 31.823 0.212 0.000 0.990 114 V HN 0.748 9.154 8.190 0.359 0.000 0.430 115 V N 7.163 127.248 119.914 0.286 0.000 2.495 115 V HA 0.666 nan 4.120 nan 0.000 0.298 115 V C -1.578 174.752 176.094 0.392 0.000 1.031 115 V CA -1.585 60.907 62.300 0.321 0.000 0.871 115 V CB 2.646 34.634 31.823 0.275 0.000 0.988 115 V HN 0.240 8.584 8.190 0.257 0.000 0.432 116 C N 6.995 126.526 119.300 0.385 0.000 2.369 116 C HA 1.037 nan 4.460 nan 0.000 0.322 116 C C -1.643 173.558 174.990 0.352 0.000 1.258 116 C CA -1.760 57.432 59.018 0.290 0.000 1.487 116 C CB 0.982 28.924 27.740 0.336 0.000 2.165 116 C HN 0.817 9.258 8.230 0.351 0.000 0.483 117 F N 0.813 120.845 119.950 0.137 0.000 2.641 117 F HA 0.571 nan 4.527 nan 0.000 0.308 117 F C -3.066 172.723 175.800 -0.018 0.000 1.105 117 F CA -2.058 56.020 58.000 0.130 0.000 0.964 117 F CB 2.663 41.748 39.000 0.143 0.000 1.294 117 F HN 0.762 8.702 8.300 -0.601 0.000 0.442 118 D N 1.459 121.962 120.400 0.172 0.000 2.441 118 D HA 0.596 nan 4.640 nan 0.000 0.231 118 D C -1.107 175.326 176.300 0.222 0.000 1.073 118 D CA -3.810 50.212 54.000 0.037 0.000 0.850 118 D CB 1.932 42.805 40.800 0.122 0.000 1.062 118 D HN 0.042 8.603 8.370 0.318 0.000 0.524 119 P HA -0.128 nan 4.420 nan 0.000 0.215 119 P C -1.680 175.752 177.300 0.219 0.000 1.153 119 P CA 1.903 65.179 63.100 0.294 0.000 0.853 119 P CB 0.497 32.347 31.700 0.251 0.000 0.788 120 L N -4.899 116.424 121.223 0.165 0.000 2.492 120 L HA 0.242 nan 4.340 nan 0.000 0.259 120 L C -2.791 174.154 176.870 0.124 0.000 1.229 120 L CA -0.481 54.457 54.840 0.164 0.000 0.903 120 L CB 1.834 43.968 42.059 0.125 0.000 1.114 120 L HN -0.783 7.526 8.230 0.131 0.000 0.494 121 D N 5.908 126.381 120.400 0.122 0.000 2.455 121 D HA -0.007 nan 4.640 nan 0.000 0.241 121 D C 0.428 176.772 176.300 0.072 0.000 1.138 121 D CA 1.201 55.253 54.000 0.086 0.000 0.877 121 D CB 1.020 41.856 40.800 0.060 0.000 1.187 121 D HN 0.494 8.951 8.370 0.146 0.000 0.451 122 G N 4.034 112.871 108.800 0.062 0.000 2.147 122 G HA2 -0.456 nan 3.960 nan 0.000 0.244 122 G HA3 -0.456 nan 3.960 nan 0.000 0.244 122 G C 0.922 175.857 174.900 0.059 0.000 1.005 122 G CA 0.689 45.822 45.100 0.054 0.000 0.713 122 G HN 0.690 9.020 8.290 0.066 0.000 0.515 123 S N 0.965 116.702 115.700 0.063 0.000 2.420 123 S HA -0.401 nan 4.470 nan 0.000 0.237 123 S C 2.130 176.760 174.600 0.049 0.000 1.023 123 S CA 3.444 61.678 58.200 0.058 0.000 0.991 123 S CB -0.817 62.414 63.200 0.052 0.000 0.792 123 S HN -0.425 7.924 8.310 0.065 0.000 0.488 124 S N 4.797 120.527 115.700 0.050 0.000 2.365 124 S HA -0.281 nan 4.470 nan 0.000 0.225 124 S C 1.719 176.345 174.600 0.044 0.000 1.039 124 S CA 2.833 61.062 58.200 0.048 0.000 1.033 124 S CB -0.525 62.708 63.200 0.056 0.000 0.887 124 S HN 0.111 8.422 8.310 0.054 0.032 0.447 125 N N 1.291 120.017 118.700 0.043 0.000 2.512 125 N HA -0.121 nan 4.740 nan 0.000 0.183 125 N C 1.413 176.945 175.510 0.036 0.000 1.073 125 N CA 1.428 54.499 53.050 0.036 0.000 0.911 125 N CB -0.617 37.887 38.487 0.028 0.000 0.964 125 N HN -0.255 8.129 8.380 0.046 0.024 0.447 126 I N 1.011 121.605 120.570 0.041 0.000 2.361 126 I HA -0.352 nan 4.170 nan 0.000 0.251 126 I C 1.207 177.345 176.117 0.035 0.000 1.133 126 I CA 2.523 63.847 61.300 0.040 0.000 1.413 126 I CB 0.100 38.126 38.000 0.042 0.000 1.073 126 I HN -0.608 7.561 8.210 0.044 0.067 0.424 127 D N 1.173 121.594 120.400 0.034 0.000 2.178 127 D HA -0.146 nan 4.640 nan 0.000 0.202 127 D C 0.952 177.268 176.300 0.027 0.000 0.974 127 D CA 2.776 56.795 54.000 0.032 0.000 0.841 127 D CB -0.329 40.491 40.800 0.033 0.000 0.953 127 D HN -0.225 8.152 8.370 0.035 0.014 0.478 128 C N -3.005 116.311 119.300 0.026 0.000 2.697 128 C HA 0.204 nan 4.460 nan 0.000 0.267 128 C C -0.130 174.871 174.990 0.018 0.000 1.278 128 C CA -1.026 58.004 59.018 0.020 0.000 1.708 128 C CB -0.085 27.667 27.740 0.021 0.000 1.860 128 C HN -0.540 7.586 8.230 0.028 0.122 0.589 129 L N -2.790 118.446 121.223 0.022 0.000 3.717 129 L HA -0.408 nan 4.340 nan 0.000 0.414 129 L C -0.242 176.643 176.870 0.024 0.000 1.228 129 L CA 0.387 55.241 54.840 0.023 0.000 0.918 129 L CB -2.850 39.219 42.059 0.017 0.000 1.865 129 L HN -0.530 7.499 8.230 0.025 0.216 0.922 130 V N -1.317 118.611 119.914 0.023 0.000 2.743 130 V HA 0.092 nan 4.120 nan 0.000 0.301 130 V C 0.600 176.709 176.094 0.026 0.000 1.057 130 V CA -0.438 61.870 62.300 0.014 0.000 1.006 130 V CB 1.788 33.613 31.823 0.003 0.000 1.024 130 V HN -0.214 7.992 8.190 0.026 0.000 0.473 131 S N 4.065 119.775 115.700 0.018 0.000 2.571 131 S HA -0.151 nan 4.470 nan 0.000 0.298 131 S C -1.455 173.170 174.600 0.042 0.000 1.280 131 S CA 1.711 59.929 58.200 0.031 0.000 1.052 131 S CB 0.428 63.627 63.200 -0.002 0.000 0.799 131 S HN 0.190 8.502 8.310 0.004 0.000 0.501 132 V N 2.543 122.515 119.914 0.097 0.000 3.155 132 V HA 0.724 nan 4.120 nan 0.000 0.313 132 V C -1.406 174.762 176.094 0.122 0.000 1.162 132 V CA -1.641 60.741 62.300 0.137 0.000 1.048 132 V CB 4.589 36.527 31.823 0.192 0.000 1.092 132 V HN -0.437 7.831 8.190 0.130 0.000 0.447 133 G N -0.197 108.680 108.800 0.128 0.000 2.576 133 G HA2 0.468 nan 3.960 nan 0.000 0.290 133 G HA3 0.468 nan 3.960 nan 0.000 0.290 133 G C -2.972 172.010 174.900 0.137 0.000 1.442 133 G CA 0.437 45.522 45.100 -0.025 0.000 0.792 133 G HN -0.366 8.021 8.290 0.162 0.000 0.491 134 T N 2.470 117.110 114.554 0.143 0.000 2.815 134 T HA 0.663 nan 4.350 nan 0.000 0.289 134 T C -0.762 174.112 174.700 0.291 0.000 1.000 134 T CA -0.338 61.925 62.100 0.272 0.000 0.958 134 T CB 0.852 69.925 68.868 0.341 0.000 0.944 134 T HN 0.323 8.571 8.240 0.014 0.000 0.442 135 I N 6.305 127.026 120.570 0.250 0.000 2.437 135 I HA 0.925 nan 4.170 nan 0.000 0.298 135 I C -1.596 174.664 176.117 0.237 0.000 0.984 135 I CA -1.065 60.318 61.300 0.138 0.000 1.214 135 I CB 1.688 39.737 38.000 0.081 0.000 1.365 135 I HN 0.228 8.591 8.210 0.256 0.000 0.469 136 F N 1.915 121.959 119.950 0.156 0.000 2.641 136 F HA 0.839 nan 4.527 nan 0.000 0.308 136 F C -2.334 173.506 175.800 0.066 0.000 1.105 136 F CA -2.034 56.057 58.000 0.153 0.000 0.964 136 F CB 2.730 41.794 39.000 0.107 0.000 1.294 136 F HN 0.852 8.768 8.300 -0.639 0.000 0.442 137 G N -0.996 107.909 108.800 0.174 0.000 2.638 137 G HA2 0.789 nan 3.960 nan 0.000 0.302 137 G HA3 0.789 nan 3.960 nan 0.000 0.302 137 G C -2.939 171.945 174.900 -0.028 0.000 1.365 137 G CA -1.009 44.055 45.100 -0.061 0.000 0.987 137 G HN 0.707 9.183 8.290 0.309 0.000 0.495 138 I N 2.663 123.128 120.570 -0.175 0.000 2.439 138 I HA 0.641 nan 4.170 nan 0.000 0.285 138 I C -1.877 174.174 176.117 -0.110 0.000 1.021 138 I CA -0.905 60.373 61.300 -0.037 0.000 1.091 138 I CB 2.536 40.522 38.000 -0.023 0.000 1.242 138 I HN 0.385 8.413 8.210 -0.304 0.000 0.439 139 Y N 5.508 125.882 120.300 0.123 0.000 2.487 139 Y HA 0.585 nan 4.550 nan 0.000 0.337 139 Y C -1.631 174.366 175.900 0.162 0.000 1.076 139 Y CA -2.254 55.904 58.100 0.096 0.000 1.115 139 Y CB 2.941 41.431 38.460 0.050 0.000 1.235 139 Y HN 0.990 9.495 8.280 0.375 0.000 0.468 140 R N 1.141 121.801 120.500 0.267 0.000 2.357 140 R HA 0.312 nan 4.340 nan 0.000 0.296 140 R C -1.040 175.277 176.300 0.028 0.000 1.052 140 R CA -1.022 55.122 56.100 0.073 0.000 0.988 140 R CB 1.692 32.005 30.300 0.020 0.000 1.025 140 R HN 0.545 8.965 8.270 0.249 0.000 0.469 141 K N 7.306 127.672 120.400 -0.057 0.000 2.338 141 K HA -0.023 nan 4.320 nan 0.000 0.290 141 K C -0.374 176.195 176.600 -0.051 0.000 1.069 141 K CA 0.677 56.941 56.287 -0.038 0.000 0.941 141 K CB 0.090 32.561 32.500 -0.049 0.000 1.023 141 K HN 0.169 8.324 8.250 -0.158 0.000 0.477 142 K N 3.726 124.111 120.400 -0.025 0.000 2.379 142 K HA 0.004 nan 4.320 nan 0.000 0.194 142 K C -0.210 176.376 176.600 -0.023 0.000 1.031 142 K CA 0.566 56.840 56.287 -0.021 0.000 1.037 142 K CB 0.097 32.595 32.500 -0.004 0.000 0.824 142 K HN 0.092 8.333 8.250 -0.015 0.000 0.516 143 S N 0.235 115.920 115.700 -0.026 0.000 2.565 143 S HA 0.108 nan 4.470 nan 0.000 0.276 143 S C 0.629 175.215 174.600 -0.023 0.000 1.326 143 S CA 0.208 58.395 58.200 -0.023 0.000 1.045 143 S CB 0.773 63.959 63.200 -0.025 0.000 0.918 143 S HN -0.364 7.873 8.310 -0.029 0.056 0.505 144 T N 2.497 117.040 114.554 -0.018 0.000 3.055 144 T HA -0.021 nan 4.350 nan 0.000 0.265 144 T C -0.179 174.512 174.700 -0.015 0.000 1.111 144 T CA 1.588 63.679 62.100 -0.016 0.000 1.118 144 T CB 0.033 68.893 68.868 -0.012 0.000 0.909 144 T HN 0.522 8.753 8.240 -0.016 0.000 0.501 145 D N 0.916 121.307 120.400 -0.016 0.000 2.433 145 D HA 0.029 nan 4.640 nan 0.000 0.255 145 D C -0.511 175.780 176.300 -0.015 0.000 1.226 145 D CA -1.703 52.289 54.000 -0.014 0.000 1.015 145 D CB 0.517 41.309 40.800 -0.015 0.000 1.091 145 D HN -0.578 7.711 8.370 -0.017 0.071 0.527 146 E N -1.667 118.525 120.200 -0.013 0.000 2.414 146 E HA 0.050 nan 4.350 nan 0.000 0.263 146 E C -0.968 175.624 176.600 -0.014 0.000 1.000 146 E CA -1.748 54.644 56.400 -0.013 0.000 0.914 146 E CB 0.431 30.125 29.700 -0.012 0.000 0.948 146 E HN 0.186 8.539 8.360 -0.012 0.000 0.444 147 P HA -0.046 nan 4.420 nan 0.000 0.269 147 P C -1.251 176.043 177.300 -0.011 0.000 1.209 147 P CA -0.024 63.070 63.100 -0.011 0.000 0.776 147 P CB 0.562 32.258 31.700 -0.006 0.000 0.876 148 S N 1.670 117.363 115.700 -0.013 0.000 2.643 148 S HA 0.187 nan 4.470 nan 0.000 0.270 148 S C 0.314 174.906 174.600 -0.013 0.000 1.166 148 S CA -1.235 56.956 58.200 -0.015 0.000 0.815 148 S CB 2.393 65.581 63.200 -0.020 0.000 1.139 148 S HN -0.216 8.285 8.310 -0.014 -0.199 0.472 149 E N 2.603 122.796 120.200 -0.012 0.000 2.130 149 E HA -0.318 nan 4.350 nan 0.000 0.196 149 E C 1.287 177.871 176.600 -0.026 0.000 0.998 149 E CA 3.573 59.969 56.400 -0.007 0.000 0.806 149 E CB -0.277 29.427 29.700 0.007 0.000 0.738 149 E HN 0.637 8.988 8.360 -0.015 0.000 0.459 150 K N -2.435 117.947 120.400 -0.030 0.000 2.211 150 K HA -0.250 nan 4.320 nan 0.000 0.204 150 K C 2.449 179.013 176.600 -0.061 0.000 1.047 150 K CA 2.214 58.476 56.287 -0.042 0.000 0.935 150 K CB -1.015 31.464 32.500 -0.035 0.000 0.728 150 K HN 0.113 8.329 8.250 -0.026 0.019 0.452 151 D N -0.704 119.665 120.400 -0.052 0.000 2.350 151 D HA -0.154 nan 4.640 nan 0.000 0.216 151 D C 0.390 176.626 176.300 -0.107 0.000 0.968 151 D CA 2.256 56.218 54.000 -0.063 0.000 0.894 151 D CB -0.567 40.213 40.800 -0.034 0.000 0.909 151 D HN -0.211 7.983 8.370 -0.038 0.154 0.520 152 A N -3.483 119.269 122.820 -0.114 0.000 2.218 152 A HA 0.099 nan 4.320 nan 0.000 0.209 152 A C 0.553 177.966 177.584 -0.286 0.000 1.168 152 A CA 0.537 52.465 52.037 -0.182 0.000 0.804 152 A CB 0.903 19.851 19.000 -0.087 0.000 0.834 152 A HN -0.209 7.727 8.150 -0.080 0.166 0.482 153 L N 0.081 121.179 121.223 -0.208 0.000 2.466 153 L HA 0.021 nan 4.340 nan 0.000 0.248 153 L C -1.444 175.296 176.870 -0.217 0.000 1.240 153 L CA -0.710 54.017 54.840 -0.188 0.000 1.180 153 L CB -2.261 39.733 42.059 -0.107 0.000 1.413 153 L HN -0.511 7.443 8.230 -0.156 0.182 0.406 154 Q N 1.285 120.861 119.800 -0.373 0.000 2.377 154 Q HA 0.401 nan 4.340 nan 0.000 0.271 154 Q C -2.595 173.300 176.000 -0.175 0.000 1.077 154 Q CA -3.245 52.394 55.803 -0.274 0.000 0.820 154 Q CB 1.661 30.200 28.738 -0.331 0.000 1.347 154 Q HN -0.720 7.175 8.270 -0.564 0.037 0.444 155 P HA 0.055 nan 4.420 nan 0.000 0.274 155 P C 0.373 177.809 177.300 0.228 0.000 1.231 155 P CA -0.597 62.549 63.100 0.077 0.000 0.790 155 P CB 1.250 32.985 31.700 0.058 0.000 0.951 156 G N 0.525 109.465 108.800 0.234 0.000 2.516 156 G HA2 -0.378 nan 3.960 nan 0.000 0.221 156 G HA3 -0.378 nan 3.960 nan 0.000 0.221 156 G C 1.655 176.650 174.900 0.157 0.000 1.107 156 G CA 1.731 46.963 45.100 0.220 0.000 0.747 156 G HN 0.369 8.826 8.290 0.165 -0.068 0.567 157 R N 1.247 121.844 120.500 0.162 0.000 2.193 157 R HA -0.241 nan 4.340 nan 0.000 0.229 157 R C 1.208 177.597 176.300 0.149 0.000 1.110 157 R CA 1.836 58.029 56.100 0.154 0.000 0.988 157 R CB -0.178 30.192 30.300 0.116 0.000 0.871 157 R HN -0.063 8.250 8.270 0.148 0.045 0.458 158 N N -2.353 116.451 118.700 0.174 0.000 2.314 158 N HA 0.063 nan 4.740 nan 0.000 0.200 158 N C -0.981 174.606 175.510 0.129 0.000 1.135 158 N CA -0.185 52.973 53.050 0.181 0.000 0.835 158 N CB 0.095 38.713 38.487 0.219 0.000 0.989 158 N HN -0.134 8.220 8.380 0.219 0.157 0.478 159 L N -0.506 120.659 121.223 -0.096 0.000 2.410 159 L HA -0.132 nan 4.340 nan 0.000 0.273 159 L C 0.126 176.800 176.870 -0.327 0.000 1.152 159 L CA 0.934 55.495 54.840 -0.465 0.000 0.855 159 L CB 0.341 41.818 42.059 -0.971 0.000 1.129 159 L HN -0.574 7.454 8.230 -0.049 0.172 0.463 160 V N 2.726 122.513 119.914 -0.211 0.000 2.599 160 V HA -0.090 nan 4.120 nan 0.000 0.245 160 V C -0.975 175.070 176.094 -0.082 0.000 1.046 160 V CA 1.658 63.930 62.300 -0.046 0.000 1.065 160 V CB 0.066 31.932 31.823 0.072 0.000 0.703 160 V HN 0.529 8.584 8.190 -0.226 0.000 0.464 161 A N -5.513 117.183 122.820 -0.206 0.000 2.612 161 A HA 0.668 nan 4.320 nan 0.000 0.293 161 A C -3.136 174.343 177.584 -0.176 0.000 1.075 161 A CA -0.520 51.467 52.037 -0.083 0.000 0.680 161 A CB 3.173 22.180 19.000 0.011 0.000 1.279 161 A HN -0.811 7.158 8.150 -0.302 0.000 0.411 162 A N -1.635 121.157 122.820 -0.047 0.000 2.586 162 A HA 0.962 nan 4.320 nan 0.000 0.290 162 A C -2.365 175.081 177.584 -0.231 0.000 1.086 162 A CA -0.722 51.215 52.037 -0.166 0.000 0.665 162 A CB 3.158 22.053 19.000 -0.175 0.000 1.279 162 A HN 0.669 8.878 8.150 0.098 0.000 0.423 163 G N -3.419 104.945 108.800 -0.728 0.000 2.323 163 G HA2 0.592 nan 3.960 nan 0.000 0.291 163 G HA3 0.592 nan 3.960 nan 0.000 0.291 163 G C -3.374 170.967 174.900 -0.932 0.000 1.278 163 G CA 1.132 45.845 45.100 -0.645 0.000 0.860 163 G HN 0.051 7.759 8.290 -0.970 0.000 0.504 164 Y N -4.879 115.112 120.300 -0.514 0.000 2.744 164 Y HA 0.969 nan 4.550 nan 0.000 0.330 164 Y C -2.979 172.912 175.900 -0.015 0.000 1.263 164 Y CA -2.688 55.273 58.100 -0.231 0.000 1.065 164 Y CB 2.488 40.840 38.460 -0.180 0.000 1.306 164 Y HN 0.513 8.494 8.280 -0.498 0.000 0.459 165 A N -1.984 120.915 122.820 0.131 0.000 2.353 165 A HA 0.703 nan 4.320 nan 0.000 0.299 165 A C -2.914 174.485 177.584 -0.307 0.000 1.089 165 A CA -1.220 50.745 52.037 -0.120 0.000 0.736 165 A CB 2.330 21.290 19.000 -0.067 0.000 1.195 165 A HN 0.517 8.799 8.150 0.219 0.000 0.447 166 L N 4.179 125.213 121.223 -0.314 0.000 2.295 166 L HA 0.632 nan 4.340 nan 0.000 0.285 166 L C -2.084 174.482 176.870 -0.507 0.000 1.035 166 L CA -1.791 52.842 54.840 -0.344 0.000 0.806 166 L CB 2.913 44.873 42.059 -0.165 0.000 1.214 166 L HN 0.641 8.711 8.230 -0.267 0.000 0.426 167 Y N 5.643 125.974 120.300 0.052 0.000 2.921 167 Y HA 0.315 nan 4.550 nan 0.000 0.346 167 Y C -0.104 175.810 175.900 0.023 0.000 1.182 167 Y CA -1.808 56.317 58.100 0.041 0.000 1.319 167 Y CB -1.735 36.751 38.460 0.044 0.000 1.403 167 Y HN 0.695 8.679 8.280 -0.319 0.105 0.554 168 G N 1.446 110.282 108.800 0.060 0.000 3.137 168 G HA2 0.119 nan 3.960 nan 0.000 0.163 168 G HA3 0.119 nan 3.960 nan 0.000 0.163 168 G C -0.187 174.745 174.900 0.054 0.000 1.602 168 G CA -0.840 44.285 45.100 0.042 0.000 1.067 168 G HN -0.561 7.717 8.290 0.027 0.029 0.568 169 S N 0.462 116.185 115.700 0.038 0.000 2.481 169 S HA -0.059 nan 4.470 nan 0.000 0.231 169 S C -0.095 174.529 174.600 0.039 0.000 0.996 169 S CA 1.219 59.440 58.200 0.035 0.000 0.942 169 S CB 0.280 63.496 63.200 0.027 0.000 0.768 169 S HN 0.358 8.687 8.310 0.033 0.000 0.520 170 A N 2.054 124.900 122.820 0.044 0.000 2.556 170 A HA 0.207 nan 4.320 nan 0.000 0.294 170 A C -1.772 175.851 177.584 0.066 0.000 1.091 170 A CA -0.410 51.656 52.037 0.047 0.000 0.704 170 A CB 2.307 21.328 19.000 0.035 0.000 1.300 170 A HN -0.717 7.415 8.150 0.040 0.042 0.406 171 T N 2.517 117.130 114.554 0.099 0.000 2.729 171 T HA 0.283 nan 4.350 nan 0.000 0.296 171 T C -1.378 173.417 174.700 0.158 0.000 0.928 171 T CA 1.068 63.261 62.100 0.157 0.000 1.045 171 T CB -0.363 68.661 68.868 0.260 0.000 0.902 171 T HN 0.518 8.805 8.240 0.078 0.000 0.500 172 M N 7.952 127.583 119.600 0.051 0.000 2.311 172 M HA 0.738 nan 4.480 nan 0.000 0.325 172 M C -2.651 173.607 176.300 -0.070 0.000 1.061 172 M CA -1.041 54.280 55.300 0.035 0.000 0.957 172 M CB 3.630 36.153 32.600 -0.128 0.000 1.646 172 M HN 0.030 8.287 8.290 -0.054 0.000 0.434 173 L N 6.345 127.534 121.223 -0.056 0.000 2.282 173 L HA 0.727 nan 4.340 nan 0.000 0.288 173 L C -2.446 174.291 176.870 -0.222 0.000 1.033 173 L CA -0.892 53.786 54.840 -0.270 0.000 0.807 173 L CB 2.634 44.327 42.059 -0.611 0.000 1.209 173 L HN 0.342 8.639 8.230 0.112 0.000 0.423 174 V N 7.455 127.091 119.914 -0.464 0.000 2.384 174 V HA 0.603 nan 4.120 nan 0.000 0.287 174 V C -2.099 173.844 176.094 -0.252 0.000 1.020 174 V CA -1.254 60.806 62.300 -0.401 0.000 0.850 174 V CB 1.224 32.572 31.823 -0.792 0.000 0.987 174 V HN 0.832 8.629 8.190 -0.655 0.000 0.436 175 L N 8.977 130.185 121.223 -0.026 0.000 2.356 175 L HA 0.954 nan 4.340 nan 0.000 0.277 175 L C -2.818 174.104 176.870 0.086 0.000 0.996 175 L CA -1.567 53.305 54.840 0.054 0.000 0.822 175 L CB 4.065 46.164 42.059 0.067 0.000 1.256 175 L HN 0.011 8.277 8.230 0.060 0.000 0.413 176 A N 6.043 128.928 122.820 0.109 0.000 2.356 176 A HA 0.916 nan 4.320 nan 0.000 0.310 176 A C -2.330 175.407 177.584 0.256 0.000 1.075 176 A CA -1.216 50.906 52.037 0.141 0.000 0.746 176 A CB 2.790 21.866 19.000 0.126 0.000 1.221 176 A HN 0.981 9.197 8.150 0.109 0.000 0.443 177 M N 0.820 120.555 119.600 0.224 0.000 2.970 177 M HA 0.394 nan 4.480 nan 0.000 0.284 177 M C 0.573 176.986 176.300 0.189 0.000 1.254 177 M CA -0.546 54.910 55.300 0.259 0.000 0.744 177 M CB 3.836 36.548 32.600 0.186 0.000 1.758 177 M HN -0.140 8.241 8.290 0.152 0.000 0.428 178 D N 1.562 122.065 120.400 0.171 0.000 2.104 178 D HA -0.191 nan 4.640 nan 0.000 0.194 178 D C 2.013 178.349 176.300 0.059 0.000 0.994 178 D CA 4.167 58.233 54.000 0.109 0.000 0.830 178 D CB 0.192 41.053 40.800 0.102 0.000 0.959 178 D HN 0.518 8.993 8.370 0.175 0.000 0.452 179 C N -6.355 112.988 119.300 0.073 0.000 2.411 179 C HA -0.046 nan 4.460 nan 0.000 0.279 179 C C 0.665 175.684 174.990 0.049 0.000 1.288 179 C CA -0.021 59.033 59.018 0.061 0.000 1.764 179 C CB -1.133 26.657 27.740 0.082 0.000 1.974 179 C HN 0.056 8.339 8.230 0.089 0.000 0.498 180 G N -1.588 107.241 108.800 0.049 0.000 2.352 180 G HA2 -0.083 nan 3.960 nan 0.000 0.283 180 G HA3 -0.083 nan 3.960 nan 0.000 0.283 180 G C -2.796 172.121 174.900 0.028 0.000 1.308 180 G CA -0.536 44.572 45.100 0.013 0.000 0.892 180 G HN -0.900 7.416 8.290 0.072 0.018 0.504 181 V N 0.229 120.142 119.914 -0.001 0.000 2.539 181 V HA 0.502 nan 4.120 nan 0.000 0.292 181 V C -1.033 175.037 176.094 -0.039 0.000 1.045 181 V CA -1.179 61.116 62.300 -0.007 0.000 0.945 181 V CB 1.483 33.290 31.823 -0.026 0.000 0.993 181 V HN 0.311 8.491 8.190 -0.017 0.000 0.464 182 N N 4.394 123.055 118.700 -0.066 0.000 2.430 182 N HA 0.506 nan 4.740 nan 0.000 0.290 182 N C -1.793 173.521 175.510 -0.328 0.000 1.063 182 N CA -0.081 52.813 53.050 -0.259 0.000 0.883 182 N CB 4.210 42.459 38.487 -0.397 0.000 1.465 182 N HN 0.310 8.689 8.380 -0.001 0.000 0.493 183 C N 2.795 121.857 119.300 -0.397 0.000 2.388 183 C HA 0.763 nan 4.460 nan 0.000 0.362 183 C C -1.042 173.648 174.990 -0.499 0.000 1.266 183 C CA -0.075 58.784 59.018 -0.266 0.000 2.028 183 C CB -0.071 27.603 27.740 -0.110 0.000 2.440 183 C HN 0.339 8.334 8.230 -0.391 0.000 0.547 184 F N 3.254 123.141 119.950 -0.104 0.000 2.507 184 F HA 0.581 nan 4.527 nan 0.000 0.325 184 F C -1.761 174.132 175.800 0.155 0.000 1.116 184 F CA -1.697 56.301 58.000 -0.004 0.000 0.930 184 F CB 3.216 42.186 39.000 -0.051 0.000 1.146 184 F HN 0.935 9.332 8.300 0.163 0.000 0.447 185 M N 3.376 123.147 119.600 0.283 0.000 2.180 185 M HA 0.602 nan 4.480 nan 0.000 0.350 185 M C -1.983 174.410 176.300 0.155 0.000 1.125 185 M CA -1.991 53.429 55.300 0.201 0.000 1.031 185 M CB 2.314 34.962 32.600 0.080 0.000 1.623 185 M HN 0.780 9.204 8.290 0.223 0.000 0.451 186 L N 6.608 127.827 121.223 -0.007 0.000 2.313 186 L HA 0.288 nan 4.340 nan 0.000 0.282 186 L C -1.634 175.115 176.870 -0.202 0.000 1.092 186 L CA 0.042 54.623 54.840 -0.431 0.000 0.831 186 L CB 1.146 42.823 42.059 -0.637 0.000 1.159 186 L HN 0.397 8.685 8.230 0.096 0.000 0.442 187 D N 8.180 128.469 120.400 -0.185 0.000 2.380 187 D HA 0.316 nan 4.640 nan 0.000 0.230 187 D C -0.685 175.538 176.300 -0.128 0.000 1.154 187 D CA -3.200 50.735 54.000 -0.107 0.000 0.859 187 D CB 1.784 42.543 40.800 -0.068 0.000 1.045 187 D HN 0.228 8.468 8.370 -0.216 0.000 0.495 188 P HA -0.114 nan 4.420 nan 0.000 0.222 188 P C -0.247 177.012 177.300 -0.068 0.000 1.147 188 P CA 1.131 64.177 63.100 -0.090 0.000 0.790 188 P CB 0.031 31.694 31.700 -0.062 0.000 0.780 189 A N -0.833 121.954 122.820 -0.054 0.000 1.898 189 A HA -0.170 nan 4.320 nan 0.000 0.216 189 A C 1.142 178.702 177.584 -0.041 0.000 1.181 189 A CA 2.049 54.062 52.037 -0.040 0.000 0.620 189 A CB 0.159 19.141 19.000 -0.030 0.000 0.819 189 A HN -0.120 8.138 8.150 -0.054 -0.141 0.442 190 I N -8.868 111.673 120.570 -0.049 0.000 4.139 190 I HA 0.310 nan 4.170 nan 0.000 0.335 190 I C 0.565 176.645 176.117 -0.061 0.000 1.327 190 I CA -1.078 60.196 61.300 -0.043 0.000 1.112 190 I CB 1.226 39.207 38.000 -0.031 0.000 1.058 190 I HN -0.847 7.329 8.210 -0.058 0.000 0.396 191 G N 2.021 110.765 108.800 -0.094 0.000 2.370 191 G HA2 -0.449 nan 3.960 nan 0.000 0.295 191 G HA3 -0.449 nan 3.960 nan 0.000 0.295 191 G C -1.874 172.941 174.900 -0.142 0.000 1.045 191 G CA 0.689 45.710 45.100 -0.133 0.000 1.199 191 G HN -0.005 8.123 8.290 -0.097 0.103 0.513 192 E N -0.918 119.173 120.200 -0.181 0.000 2.331 192 E HA 0.342 nan 4.350 nan 0.000 0.275 192 E C -2.416 174.091 176.600 -0.155 0.000 0.895 192 E CA -1.672 54.665 56.400 -0.105 0.000 0.753 192 E CB 3.891 33.573 29.700 -0.030 0.000 1.216 192 E HN -0.796 7.434 8.360 -0.216 0.000 0.434 193 F N 4.222 124.191 119.950 0.031 0.000 2.371 193 F HA 0.513 nan 4.527 nan 0.000 0.363 193 F C -0.432 175.453 175.800 0.142 0.000 1.122 193 F CA -0.409 57.636 58.000 0.075 0.000 1.129 193 F CB 1.181 40.193 39.000 0.020 0.000 1.173 193 F HN 0.527 8.941 8.300 0.189 0.000 0.489 194 I N 5.153 125.881 120.570 0.264 0.000 2.396 194 I HA 0.297 nan 4.170 nan 0.000 0.292 194 I C -1.540 174.684 176.117 0.179 0.000 0.999 194 I CA -1.273 60.139 61.300 0.187 0.000 1.310 194 I CB 2.039 40.088 38.000 0.081 0.000 1.404 194 I HN 0.872 9.204 8.210 0.204 0.000 0.496 195 L N 8.683 129.956 121.223 0.084 0.000 2.456 195 L HA 0.120 nan 4.340 nan 0.000 0.277 195 L C -0.872 175.856 176.870 -0.236 0.000 1.124 195 L CA 0.847 55.510 54.840 -0.295 0.000 0.880 195 L CB -0.035 41.831 42.059 -0.321 0.000 1.192 195 L HN 0.139 8.445 8.230 0.127 0.000 0.463 196 V N 1.529 121.277 119.914 -0.277 0.000 3.431 196 V HA 0.354 nan 4.120 nan 0.000 0.253 196 V C -0.035 175.947 176.094 -0.187 0.000 1.184 196 V CA -0.454 61.749 62.300 -0.162 0.000 1.104 196 V CB 0.369 32.142 31.823 -0.084 0.000 0.799 196 V HN 0.092 8.049 8.190 -0.389 0.000 0.462 197 D N 1.295 121.528 120.400 -0.278 0.000 2.855 197 D HA 0.263 nan 4.640 nan 0.000 0.241 197 D C -1.969 174.172 176.300 -0.265 0.000 1.277 197 D CA -0.284 53.591 54.000 -0.209 0.000 0.918 197 D CB 3.120 43.827 40.800 -0.154 0.000 1.462 197 D HN -0.411 7.702 8.370 -0.428 0.000 0.559 198 K N 3.608 123.899 120.400 -0.181 0.000 2.156 198 K HA 0.231 nan 4.320 nan 0.000 0.250 198 K C -1.168 175.380 176.600 -0.086 0.000 0.955 198 K CA -1.165 55.031 56.287 -0.153 0.000 0.855 198 K CB 1.531 33.986 32.500 -0.076 0.000 1.101 198 K HN 0.223 8.394 8.250 -0.131 0.000 0.434 199 D N -2.066 118.304 120.400 -0.050 0.000 2.810 199 D HA -0.357 nan 4.640 nan 0.000 0.224 199 D C -0.235 176.041 176.300 -0.041 0.000 1.222 199 D CA 1.033 55.020 54.000 -0.023 0.000 0.698 199 D CB -1.304 39.496 40.800 0.000 0.000 0.961 199 D HN 0.126 8.471 8.370 -0.041 0.000 0.403 200 V N -0.232 119.649 119.914 -0.056 0.000 2.637 200 V HA -0.139 nan 4.120 nan 0.000 0.296 200 V C -0.310 175.757 176.094 -0.045 0.000 1.046 200 V CA 0.768 63.033 62.300 -0.058 0.000 1.066 200 V CB 0.683 32.466 31.823 -0.067 0.000 0.968 200 V HN -0.181 7.972 8.190 -0.061 0.000 0.483 201 K N 3.255 123.628 120.400 -0.044 0.000 2.378 201 K HA 0.461 nan 4.320 nan 0.000 0.252 201 K C -1.114 175.461 176.600 -0.041 0.000 0.931 201 K CA -1.828 54.436 56.287 -0.038 0.000 0.794 201 K CB 2.663 35.143 32.500 -0.033 0.000 1.181 201 K HN -0.164 8.056 8.250 -0.049 0.000 0.425 202 I N 2.405 122.954 120.570 -0.034 0.000 2.764 202 I HA 0.044 nan 4.170 nan 0.000 0.294 202 I C -0.413 175.683 176.117 -0.034 0.000 1.045 202 I CA -0.639 60.640 61.300 -0.034 0.000 1.340 202 I CB 1.543 39.532 38.000 -0.018 0.000 1.436 202 I HN 0.619 8.811 8.210 -0.029 0.000 0.567 203 K N 6.680 127.054 120.400 -0.044 0.000 2.436 203 K HA -0.074 nan 4.320 nan 0.000 0.275 203 K C 0.179 176.770 176.600 -0.016 0.000 0.999 203 K CA 0.562 56.822 56.287 -0.045 0.000 0.980 203 K CB 0.591 33.047 32.500 -0.074 0.000 0.919 203 K HN 0.344 8.564 8.250 -0.051 0.000 0.484 204 K N 2.340 122.734 120.400 -0.010 0.000 2.097 204 K HA -0.304 nan 4.320 nan 0.000 0.206 204 K C -0.072 176.548 176.600 0.033 0.000 1.049 204 K CA 2.747 59.041 56.287 0.011 0.000 0.933 204 K CB 0.473 32.978 32.500 0.008 0.000 0.717 204 K HN 0.383 8.621 8.250 -0.020 0.000 0.442 205 K N -5.560 114.857 120.400 0.028 0.000 2.426 205 K HA 0.136 nan 4.320 nan 0.000 0.251 205 K C -1.128 175.482 176.600 0.017 0.000 0.941 205 K CA -1.982 54.341 56.287 0.061 0.000 0.808 205 K CB 2.618 35.161 32.500 0.072 0.000 1.265 205 K HN -0.700 7.552 8.250 0.003 0.000 0.432 206 G N 0.313 109.125 108.800 0.020 0.000 3.107 206 G HA2 0.297 nan 3.960 nan 0.000 0.232 206 G HA3 0.297 nan 3.960 nan 0.000 0.232 206 G C -1.649 173.055 174.900 -0.326 0.000 1.339 206 G CA -0.733 44.329 45.100 -0.064 0.000 1.033 206 G HN -0.501 8.137 8.290 0.096 -0.291 0.567 207 K N -1.667 118.488 120.400 -0.409 0.000 2.582 207 K HA 0.234 nan 4.320 nan 0.000 0.204 207 K C -1.485 174.796 176.600 -0.533 0.000 1.221 207 K CA 0.002 55.853 56.287 -0.726 0.000 1.048 207 K CB 1.963 34.336 32.500 -0.211 0.000 1.011 207 K HN 0.181 8.353 8.250 -0.131 0.000 0.597 208 I N -1.130 119.322 120.570 -0.197 0.000 2.647 208 I HA 0.594 nan 4.170 nan 0.000 0.295 208 I C -1.966 174.326 176.117 0.292 0.000 1.078 208 I CA -1.732 59.586 61.300 0.031 0.000 1.048 208 I CB 4.199 42.159 38.000 -0.067 0.000 1.239 208 I HN -0.757 7.372 8.210 -0.134 0.000 0.421 209 Y N 3.671 124.155 120.300 0.307 0.000 2.393 209 Y HA 0.755 nan 4.550 nan 0.000 0.341 209 Y C -2.367 173.646 175.900 0.188 0.000 0.988 209 Y CA -3.183 55.084 58.100 0.279 0.000 1.078 209 Y CB 2.017 40.619 38.460 0.237 0.000 1.203 209 Y HN 0.431 8.607 8.280 -0.172 0.000 0.453 210 S N 1.997 117.824 115.700 0.212 0.000 2.552 210 S HA 0.493 nan 4.470 nan 0.000 0.314 210 S C -2.324 172.366 174.600 0.150 0.000 1.099 210 S CA -1.721 56.617 58.200 0.230 0.000 1.070 210 S CB 1.197 64.652 63.200 0.425 0.000 0.998 210 S HN 0.685 9.168 8.310 0.288 0.000 0.474 211 L N 0.367 121.569 121.223 -0.036 0.000 2.947 211 L HA 0.385 nan 4.340 nan 0.000 0.267 211 L C -2.815 173.496 176.870 -0.931 0.000 1.004 211 L CA -0.317 54.246 54.840 -0.460 0.000 0.937 211 L CB 3.258 45.100 42.059 -0.362 0.000 1.496 211 L HN -0.267 7.949 8.230 -0.023 0.000 0.409 212 N N 0.020 118.030 118.700 -1.150 0.000 2.439 212 N HA 0.005 nan 4.740 nan 0.000 0.243 212 N C 0.666 175.928 175.510 -0.414 0.000 1.088 212 N CA -0.535 51.913 53.050 -1.002 0.000 0.940 212 N CB -0.309 37.594 38.487 -0.974 0.000 1.180 212 N HN 0.451 8.259 8.380 -0.953 0.000 0.505 213 E N 6.145 126.213 120.200 -0.221 0.000 2.516 213 E HA -0.216 nan 4.350 nan 0.000 0.199 213 E C 0.933 177.447 176.600 -0.143 0.000 1.069 213 E CA 1.670 58.059 56.400 -0.018 0.000 0.876 213 E CB -0.371 29.359 29.700 0.049 0.000 0.843 213 E HN 0.320 8.526 8.360 -0.256 0.000 0.530 214 A N 0.629 123.294 122.820 -0.258 0.000 1.940 214 A HA -0.206 nan 4.320 nan 0.000 0.219 214 A C 1.607 179.117 177.584 -0.124 0.000 1.176 214 A CA 2.698 54.618 52.037 -0.196 0.000 0.631 214 A CB -0.380 18.480 19.000 -0.234 0.000 0.814 214 A HN -0.199 7.977 8.150 -0.344 -0.232 0.446 215 Y N -3.789 116.304 120.300 -0.345 0.000 2.506 215 Y HA 0.019 nan 4.550 nan 0.000 0.333 215 Y C 0.913 176.096 175.900 -1.196 0.000 1.177 215 Y CA -3.434 54.328 58.100 -0.563 0.000 1.292 215 Y CB -2.731 35.484 38.460 -0.409 0.000 1.124 215 Y HN -0.707 7.280 8.280 -0.441 0.029 0.507 216 A N 1.636 123.999 122.820 -0.761 0.000 1.908 216 A HA -0.384 nan 4.320 nan 0.000 0.218 216 A C 1.585 178.918 177.584 -0.419 0.000 1.181 216 A CA 3.231 54.860 52.037 -0.681 0.000 0.627 216 A CB -0.849 18.039 19.000 -0.187 0.000 0.818 216 A HN -0.143 7.654 8.150 -0.418 0.103 0.445 217 K N -3.761 116.480 120.400 -0.265 0.000 2.286 217 K HA -0.294 nan 4.320 nan 0.000 0.203 217 K C 0.456 176.975 176.600 -0.135 0.000 1.045 217 K CA 2.414 58.614 56.287 -0.146 0.000 0.935 217 K CB -0.063 32.377 32.500 -0.101 0.000 0.737 217 K HN 0.130 8.232 8.250 -0.238 0.005 0.460 218 D N -4.685 115.587 120.400 -0.213 0.000 2.479 218 D HA 0.282 nan 4.640 nan 0.000 0.218 218 D C -0.768 175.565 176.300 0.054 0.000 1.177 218 D CA -0.868 53.077 54.000 -0.092 0.000 0.830 218 D CB 0.838 41.571 40.800 -0.112 0.000 1.014 218 D HN -0.521 7.424 8.370 -0.408 0.179 0.503 219 F N 0.326 120.293 119.950 0.027 0.000 2.427 219 F HA 0.059 nan 4.527 nan 0.000 0.352 219 F C 0.132 175.941 175.800 0.015 0.000 1.100 219 F CA -1.789 56.229 58.000 0.030 0.000 1.191 219 F CB -0.013 39.005 39.000 0.030 0.000 1.128 219 F HN -0.559 7.715 8.300 -0.043 0.000 0.533 220 D N 4.059 124.594 120.400 0.224 0.000 2.423 220 D HA 0.042 nan 4.640 nan 0.000 0.238 220 D C -0.015 176.304 176.300 0.031 0.000 1.142 220 D CA -0.795 53.265 54.000 0.100 0.000 0.884 220 D CB -0.287 40.568 40.800 0.092 0.000 1.199 220 D HN 0.249 8.772 8.370 0.255 0.000 0.438 221 P HA -0.370 nan 4.420 nan 0.000 0.217 221 P C 0.504 177.576 177.300 -0.381 0.000 1.148 221 P CA 2.524 65.495 63.100 -0.214 0.000 0.834 221 P CB -0.107 31.431 31.700 -0.271 0.000 0.783 222 A N -3.086 119.497 122.820 -0.396 0.000 1.873 222 A HA -0.200 nan 4.320 nan 0.000 0.215 222 A C 1.991 179.545 177.584 -0.049 0.000 1.186 222 A CA 3.107 54.967 52.037 -0.295 0.000 0.616 222 A CB -0.850 18.054 19.000 -0.160 0.000 0.823 222 A HN -0.356 7.712 8.150 -0.286 -0.089 0.442 223 V N -2.252 117.726 119.914 0.105 0.000 2.407 223 V HA -0.431 nan 4.120 nan 0.000 0.248 223 V C 1.472 177.610 176.094 0.073 0.000 1.055 223 V CA 3.637 66.047 62.300 0.183 0.000 1.049 223 V CB -0.574 31.218 31.823 -0.050 0.000 0.662 223 V HN -0.441 7.992 8.190 0.102 -0.181 0.455 224 T N 2.977 117.566 114.554 0.058 0.000 2.684 224 T HA -0.436 nan 4.350 nan 0.000 0.267 224 T C 1.505 176.214 174.700 0.015 0.000 1.036 224 T CA 5.345 67.490 62.100 0.077 0.000 1.148 224 T CB -0.698 68.214 68.868 0.073 0.000 0.863 224 T HN -0.433 7.842 8.240 0.059 0.000 0.436 225 E N 1.642 121.828 120.200 -0.023 0.000 2.106 225 E HA -0.361 nan 4.350 nan 0.000 0.192 225 E C 1.640 178.224 176.600 -0.027 0.000 0.984 225 E CA 2.917 59.303 56.400 -0.023 0.000 0.806 225 E CB 0.009 29.698 29.700 -0.017 0.000 0.750 225 E HN -0.239 8.080 8.360 -0.068 0.000 0.458 226 Y N 0.686 120.938 120.300 -0.078 0.000 2.097 226 Y HA -0.396 nan 4.550 nan 0.000 0.282 226 Y C 1.998 177.809 175.900 -0.149 0.000 1.152 226 Y CA 3.453 61.508 58.100 -0.075 0.000 1.136 226 Y CB 0.061 38.552 38.460 0.052 0.000 0.975 226 Y HN -0.089 8.270 8.280 0.131 0.000 0.498 227 I N -2.319 118.079 120.570 -0.286 0.000 2.264 227 I HA -0.667 nan 4.170 nan 0.000 0.248 227 I C 1.876 177.762 176.117 -0.386 0.000 1.111 227 I CA 3.683 64.712 61.300 -0.452 0.000 1.382 227 I CB -0.252 37.627 38.000 -0.201 0.000 1.060 227 I HN -0.115 8.077 8.210 -0.030 0.000 0.418 228 Q N -0.657 119.039 119.800 -0.173 0.000 2.084 228 Q HA -0.398 nan 4.340 nan 0.000 0.202 228 Q C 2.048 178.026 176.000 -0.038 0.000 0.978 228 Q CA 3.510 59.307 55.803 -0.010 0.000 0.844 228 Q CB -0.196 28.553 28.738 0.019 0.000 0.898 228 Q HN -0.413 7.768 8.270 -0.129 0.013 0.426 229 R N -1.523 118.866 120.500 -0.186 0.000 2.193 229 R HA -0.303 nan 4.340 nan 0.000 0.229 229 R C 1.243 177.338 176.300 -0.342 0.000 1.110 229 R CA 2.714 58.686 56.100 -0.213 0.000 0.988 229 R CB -0.112 30.042 30.300 -0.245 0.000 0.871 229 R HN -0.485 7.652 8.270 -0.222 0.000 0.458 230 K N -4.783 115.288 120.400 -0.548 0.000 2.305 230 K HA -0.020 nan 4.320 nan 0.000 0.199 230 K C 1.473 177.852 176.600 -0.369 0.000 1.047 230 K CA 1.279 57.185 56.287 -0.635 0.000 0.976 230 K CB 0.096 32.002 32.500 -0.991 0.000 0.765 230 K HN -0.612 7.131 8.250 -0.619 0.136 0.474 231 K N -1.893 118.298 120.400 -0.348 0.000 2.276 231 K HA -0.005 nan 4.320 nan 0.000 0.198 231 K C 0.837 177.002 176.600 -0.725 0.000 1.052 231 K CA 1.850 57.861 56.287 -0.459 0.000 0.984 231 K CB 1.077 33.260 32.500 -0.528 0.000 0.836 231 K HN -0.662 7.286 8.250 -0.308 0.117 0.490 232 F N -0.100 119.797 119.950 -0.088 0.000 2.564 232 F HA 0.370 nan 4.527 nan 0.000 0.368 232 F C -2.404 173.352 175.800 -0.073 0.000 1.127 232 F CA -2.972 54.993 58.000 -0.059 0.000 1.170 232 F CB 0.338 39.306 39.000 -0.053 0.000 1.397 232 F HN -0.219 8.033 8.300 -0.081 0.000 0.493 233 P HA 0.221 nan 4.420 nan 0.000 0.276 233 P C -2.078 175.238 177.300 0.026 0.000 1.230 233 P CA -1.357 61.739 63.100 -0.007 0.000 0.776 233 P CB 0.361 32.057 31.700 -0.007 0.000 0.888 234 P HA -0.153 nan 4.420 nan 0.000 0.213 234 P C -1.047 176.265 177.300 0.020 0.000 1.170 234 P CA 1.255 64.365 63.100 0.017 0.000 0.893 234 P CB 0.063 31.767 31.700 0.005 0.000 0.784 235 D N -1.722 118.689 120.400 0.018 0.000 2.389 235 D HA -0.074 nan 4.640 nan 0.000 0.247 235 D C -0.921 175.395 176.300 0.027 0.000 1.128 235 D CA -0.959 53.054 54.000 0.022 0.000 0.884 235 D CB 0.387 41.202 40.800 0.025 0.000 1.194 235 D HN -0.087 8.292 8.370 0.015 0.000 0.441 236 N N 2.301 121.018 118.700 0.027 0.000 3.245 236 N HA -0.038 nan 4.740 nan 0.000 0.296 236 N C -1.085 174.443 175.510 0.031 0.000 1.254 236 N CA 0.227 53.295 53.050 0.030 0.000 1.190 236 N CB 0.139 38.643 38.487 0.029 0.000 1.460 236 N HN 0.253 8.648 8.380 0.024 0.000 0.538 237 S N 1.524 117.246 115.700 0.037 0.000 2.671 237 S HA 0.226 nan 4.470 nan 0.000 0.272 237 S C -0.751 173.876 174.600 0.044 0.000 1.174 237 S CA -0.860 57.368 58.200 0.046 0.000 1.004 237 S CB 1.136 64.376 63.200 0.067 0.000 1.077 237 S HN -0.079 8.196 8.310 0.036 0.057 0.553 238 A N -0.295 122.558 122.820 0.056 0.000 2.302 238 A HA 0.270 nan 4.320 nan 0.000 0.285 238 A C -1.992 175.642 177.584 0.082 0.000 1.105 238 A CA -1.201 50.865 52.037 0.048 0.000 0.816 238 A CB -1.354 17.673 19.000 0.044 0.000 1.067 238 A HN 0.019 8.209 8.150 0.066 0.000 0.489 239 P HA 0.045 nan 4.420 nan 0.000 0.272 239 P C -1.485 175.967 177.300 0.253 0.000 1.230 239 P CA -0.419 62.724 63.100 0.072 0.000 0.788 239 P CB 0.493 32.164 31.700 -0.048 0.000 0.949 240 Y N 0.882 121.229 120.300 0.078 0.000 2.357 240 Y HA -0.094 nan 4.550 nan 0.000 0.340 240 Y C 0.727 176.698 175.900 0.117 0.000 1.260 240 Y CA 0.150 58.339 58.100 0.149 0.000 1.425 240 Y CB 0.769 39.419 38.460 0.316 0.000 1.326 240 Y HN 0.153 8.632 8.280 0.332 0.000 0.580 241 G N -1.052 107.826 108.800 0.131 0.000 2.539 241 G HA2 0.049 nan 3.960 nan 0.000 0.258 241 G HA3 0.049 nan 3.960 nan 0.000 0.258 241 G C -2.459 172.330 174.900 -0.185 0.000 1.202 241 G CA -0.795 44.296 45.100 -0.014 0.000 0.851 241 G HN 0.540 8.868 8.290 0.063 0.000 0.556 242 A N 1.482 124.145 122.820 -0.261 0.000 2.330 242 A HA 0.845 nan 4.320 nan 0.000 0.327 242 A C -1.286 176.157 177.584 -0.236 0.000 1.155 242 A CA -0.594 51.160 52.037 -0.471 0.000 0.803 242 A CB 1.663 20.444 19.000 -0.364 0.000 1.208 242 A HN 0.097 8.157 8.150 -0.150 0.000 0.477 243 R N 1.637 122.025 120.500 -0.185 0.000 2.566 243 R HA 0.247 nan 4.340 nan 0.000 0.271 243 R C -2.468 173.871 176.300 0.065 0.000 1.071 243 R CA -0.940 55.119 56.100 -0.069 0.000 0.915 243 R CB 4.267 34.508 30.300 -0.099 0.000 1.228 243 R HN 0.365 8.488 8.270 -0.244 0.000 0.449 244 Y N 3.056 123.325 120.300 -0.051 0.000 2.278 244 Y HA 0.035 nan 4.550 nan 0.000 0.328 244 Y C -1.484 174.420 175.900 0.008 0.000 1.166 244 Y CA -0.309 57.792 58.100 0.002 0.000 1.211 244 Y CB 0.516 38.971 38.460 -0.007 0.000 1.167 244 Y HN -0.226 8.088 8.280 0.057 0.000 0.434 245 V N 6.193 125.877 119.914 -0.383 0.000 2.358 245 V HA -0.071 nan 4.120 nan 0.000 0.246 245 V C 0.407 176.257 176.094 -0.408 0.000 1.047 245 V CA 1.787 63.912 62.300 -0.292 0.000 1.035 245 V CB 0.122 31.820 31.823 -0.208 0.000 0.658 245 V HN 0.509 8.916 8.190 -0.313 -0.406 0.452 246 G N -0.511 107.807 108.800 -0.804 0.000 2.255 246 G HA2 -0.400 nan 3.960 nan 0.000 0.239 246 G HA3 -0.400 nan 3.960 nan 0.000 0.239 246 G C -1.717 173.074 174.900 -0.181 0.000 1.083 246 G CA 0.042 44.830 45.100 -0.520 0.000 0.826 246 G HN -0.232 7.644 8.290 -1.110 -0.251 0.493 247 S N -1.218 114.367 115.700 -0.192 0.000 2.614 247 S HA 0.310 nan 4.470 nan 0.000 0.259 247 S C 0.194 174.705 174.600 -0.148 0.000 1.118 247 S CA -2.007 56.135 58.200 -0.098 0.000 1.065 247 S CB 1.341 64.489 63.200 -0.086 0.000 1.121 247 S HN -0.733 7.650 8.310 -0.293 -0.249 0.458 248 M N 8.218 127.760 119.600 -0.097 0.000 2.073 248 M HA -0.394 nan 4.480 nan 0.000 0.258 248 M C 0.686 176.772 176.300 -0.357 0.000 1.070 248 M CA 4.548 59.721 55.300 -0.212 0.000 1.103 248 M CB 0.041 32.594 32.600 -0.077 0.000 1.321 248 M HN 0.528 8.807 8.290 -0.018 0.000 0.405 249 V N -2.851 116.892 119.914 -0.285 0.000 2.380 249 V HA -0.454 nan 4.120 nan 0.000 0.251 249 V C 1.600 177.507 176.094 -0.310 0.000 1.063 249 V CA 4.033 66.099 62.300 -0.389 0.000 1.055 249 V CB -1.445 30.225 31.823 -0.256 0.000 0.657 249 V HN -0.342 7.921 8.190 -0.187 -0.185 0.455 250 A N -1.430 121.266 122.820 -0.206 0.000 1.898 250 A HA -0.316 nan 4.320 nan 0.000 0.216 250 A C 1.767 179.259 177.584 -0.154 0.000 1.181 250 A CA 3.274 55.234 52.037 -0.129 0.000 0.620 250 A CB -0.660 18.274 19.000 -0.111 0.000 0.819 250 A HN -0.196 7.723 8.150 -0.193 0.115 0.442 251 D N -1.177 119.061 120.400 -0.270 0.000 2.149 251 D HA -0.164 nan 4.640 nan 0.000 0.201 251 D C 2.414 178.490 176.300 -0.374 0.000 0.972 251 D CA 3.779 57.596 54.000 -0.304 0.000 0.835 251 D CB 0.149 40.724 40.800 -0.374 0.000 0.966 251 D HN -0.288 7.816 8.370 -0.310 0.080 0.476 252 V N -0.176 119.434 119.914 -0.508 0.000 2.379 252 V HA -0.341 nan 4.120 nan 0.000 0.245 252 V C 1.750 177.733 176.094 -0.186 0.000 1.044 252 V CA 4.614 66.672 62.300 -0.403 0.000 1.036 252 V CB -0.565 30.959 31.823 -0.498 0.000 0.664 252 V HN 0.490 8.340 8.190 -0.566 0.000 0.453 253 H N 0.566 119.507 119.070 -0.214 0.000 2.321 253 H HA -0.325 nan 4.556 nan 0.000 0.300 253 H C 1.698 177.032 175.328 0.010 0.000 1.087 253 H CA 4.009 60.066 56.048 0.016 0.000 1.319 253 H CB 0.149 29.979 29.762 0.113 0.000 1.379 253 H HN -0.195 7.996 8.280 -0.150 0.000 0.501 254 R N -1.816 118.658 120.500 -0.043 0.000 2.127 254 R HA -0.364 nan 4.340 nan 0.000 0.238 254 R C 2.323 178.602 176.300 -0.034 0.000 1.134 254 R CA 3.790 59.858 56.100 -0.054 0.000 0.975 254 R CB -0.130 30.142 30.300 -0.047 0.000 0.865 254 R HN -0.134 8.138 8.270 0.004 0.000 0.447 255 T N 2.327 116.856 114.554 -0.042 0.000 2.857 255 T HA -0.179 nan 4.350 nan 0.000 0.266 255 T C 2.390 177.081 174.700 -0.015 0.000 1.048 255 T CA 4.335 66.439 62.100 0.008 0.000 1.139 255 T CB -0.605 68.276 68.868 0.022 0.000 0.874 255 T HN -0.348 7.753 8.240 -0.078 0.093 0.455 256 L N 1.289 122.472 121.223 -0.067 0.000 2.046 256 L HA -0.230 nan 4.340 nan 0.000 0.208 256 L C 1.061 177.867 176.870 -0.107 0.000 1.077 256 L CA 3.059 57.856 54.840 -0.071 0.000 0.747 256 L CB -0.225 41.804 42.059 -0.050 0.000 0.896 256 L HN -0.006 8.076 8.230 -0.089 0.094 0.432 257 V N -1.972 117.838 119.914 -0.173 0.000 2.300 257 V HA -0.196 nan 4.120 nan 0.000 0.241 257 V C 1.630 177.699 176.094 -0.041 0.000 1.034 257 V CA 3.688 65.904 62.300 -0.141 0.000 1.021 257 V CB 0.087 31.774 31.823 -0.227 0.000 0.662 257 V HN -0.286 7.750 8.190 -0.225 0.019 0.458 258 Y N -1.572 118.664 120.300 -0.107 0.000 2.523 258 Y HA -0.070 nan 4.550 nan 0.000 0.279 258 Y C -0.590 175.271 175.900 -0.066 0.000 1.139 258 Y CA 0.613 58.667 58.100 -0.077 0.000 1.296 258 Y CB 2.413 40.831 38.460 -0.070 0.000 1.045 258 Y HN -0.216 8.023 8.280 0.106 0.105 0.538 259 G N -3.211 105.630 108.800 0.069 0.000 2.781 259 G HA2 -0.420 nan 3.960 nan 0.000 0.683 259 G HA3 -0.420 nan 3.960 nan 0.000 0.683 259 G C -1.212 173.755 174.900 0.112 0.000 1.390 259 G CA -0.312 44.817 45.100 0.048 0.000 0.850 259 G HN -0.577 7.611 8.290 0.055 0.135 0.557 260 G N -1.360 107.507 108.800 0.111 0.000 2.250 260 G HA2 -0.110 nan 3.960 nan 0.000 0.252 260 G HA3 -0.110 nan 3.960 nan 0.000 0.252 260 G C -3.029 172.000 174.900 0.215 0.000 1.325 260 G CA -0.296 44.906 45.100 0.170 0.000 1.091 260 G HN 0.263 8.611 8.290 0.098 0.000 0.476 261 I N -0.248 120.484 120.570 0.270 0.000 2.775 261 I HA 0.903 nan 4.170 nan 0.000 0.295 261 I C -3.077 173.204 176.117 0.275 0.000 1.287 261 I CA -1.989 59.455 61.300 0.241 0.000 1.029 261 I CB 3.857 42.012 38.000 0.258 0.000 1.282 261 I HN -0.262 8.125 8.210 0.295 0.000 0.426 262 F N 8.202 128.179 119.950 0.046 0.000 2.507 262 F HA 0.887 nan 4.527 nan 0.000 0.325 262 F C -2.867 172.910 175.800 -0.038 0.000 1.116 262 F CA -2.479 55.545 58.000 0.039 0.000 0.930 262 F CB 3.781 42.803 39.000 0.036 0.000 1.146 262 F HN 0.765 9.198 8.300 0.221 0.000 0.447 263 L N 7.194 127.914 121.223 -0.840 0.000 2.404 263 L HA 0.466 nan 4.340 nan 0.000 0.272 263 L C -2.484 173.892 176.870 -0.824 0.000 0.980 263 L CA -0.263 54.136 54.840 -0.736 0.000 0.836 263 L CB 2.089 43.808 42.059 -0.567 0.000 1.238 263 L HN 0.692 8.404 8.230 -0.865 0.000 0.408 264 Y N 5.535 125.467 120.300 -0.614 0.000 2.842 264 Y HA 0.384 nan 4.550 nan 0.000 0.334 264 Y C -2.848 172.935 175.900 -0.195 0.000 1.019 264 Y CA -3.184 54.734 58.100 -0.304 0.000 1.258 264 Y CB 2.209 40.604 38.460 -0.107 0.000 1.106 264 Y HN 0.796 8.847 8.280 -0.381 0.000 0.545 265 P HA 0.135 nan 4.420 nan 0.000 0.279 265 P C -2.075 175.297 177.300 0.121 0.000 1.282 265 P CA -1.330 61.724 63.100 -0.076 0.000 0.788 265 P CB 1.441 32.995 31.700 -0.242 0.000 1.139 266 A N -0.668 122.219 122.820 0.111 0.000 2.343 266 A HA 0.179 nan 4.320 nan 0.000 0.305 266 A C -1.160 176.530 177.584 0.177 0.000 1.308 266 A CA -0.986 51.138 52.037 0.146 0.000 0.949 266 A CB -0.185 18.882 19.000 0.112 0.000 1.148 266 A HN 0.288 8.486 8.150 0.079 0.000 0.545 267 N N 3.479 122.311 118.700 0.220 0.000 2.487 267 N HA 0.124 nan 4.740 nan 0.000 0.292 267 N C 0.102 175.665 175.510 0.088 0.000 1.108 267 N CA -1.076 52.115 53.050 0.235 0.000 0.956 267 N CB 1.393 40.059 38.487 0.298 0.000 1.176 267 N HN -0.341 8.179 8.380 0.234 0.000 0.484 268 K N -0.098 120.334 120.400 0.054 0.000 2.163 268 K HA -0.446 nan 4.320 nan 0.000 0.210 268 K C 0.145 176.729 176.600 -0.025 0.000 1.048 268 K CA 3.057 59.351 56.287 0.013 0.000 0.928 268 K CB 0.381 32.882 32.500 0.000 0.000 0.716 268 K HN -0.105 8.194 8.250 0.081 0.000 0.459 269 K N -1.491 118.859 120.400 -0.083 0.000 2.278 269 K HA -0.086 nan 4.320 nan 0.000 0.289 269 K C -1.496 175.048 176.600 -0.092 0.000 1.080 269 K CA 0.062 56.276 56.287 -0.122 0.000 0.934 269 K CB -1.090 31.268 32.500 -0.236 0.000 1.093 269 K HN -0.483 7.682 8.250 -0.107 0.021 0.459 270 S N 3.698 119.377 115.700 -0.036 0.000 4.051 270 S HA -0.217 nan 4.470 nan 0.000 0.447 270 S C -1.735 172.884 174.600 0.031 0.000 0.867 270 S CA 0.188 58.387 58.200 -0.001 0.000 1.246 270 S CB -1.223 61.981 63.200 0.006 0.000 0.825 270 S HN -0.144 8.146 8.310 -0.034 0.000 0.579 271 P HA -0.000 nan 4.420 nan 0.000 0.269 271 P C -1.271 176.060 177.300 0.051 0.000 1.461 271 P CA 0.568 63.698 63.100 0.049 0.000 0.809 271 P CB -0.953 30.770 31.700 0.038 0.000 1.503 272 N N -2.604 116.122 118.700 0.043 0.000 2.159 272 N HA 0.033 nan 4.740 nan 0.000 0.217 272 N C -0.643 174.887 175.510 0.034 0.000 1.223 272 N CA -0.092 52.979 53.050 0.034 0.000 0.896 272 N CB 1.688 40.186 38.487 0.019 0.000 1.064 272 N HN -0.188 8.099 8.380 0.041 0.117 0.518 273 G N 0.183 109.018 108.800 0.058 0.000 2.707 273 G HA2 -0.357 nan 3.960 nan 0.000 0.686 273 G HA3 -0.357 nan 3.960 nan 0.000 0.686 273 G C -2.189 172.706 174.900 -0.007 0.000 1.315 273 G CA -0.268 44.870 45.100 0.064 0.000 0.832 273 G HN -0.238 8.045 8.290 0.073 0.051 0.573 274 K N 0.209 120.526 120.400 -0.138 0.000 2.306 274 K HA 0.184 nan 4.320 nan 0.000 0.200 274 K C -0.034 176.432 176.600 -0.225 0.000 1.083 274 K CA -0.181 55.960 56.287 -0.244 0.000 0.959 274 K CB 1.435 33.610 32.500 -0.543 0.000 0.994 274 K HN 0.160 8.309 8.250 -0.168 0.000 0.492 275 L N 0.207 121.264 121.223 -0.277 0.000 2.461 275 L HA 0.036 nan 4.340 nan 0.000 0.272 275 L C -0.772 176.028 176.870 -0.117 0.000 1.197 275 L CA 0.131 54.878 54.840 -0.156 0.000 0.836 275 L CB 0.434 42.435 42.059 -0.095 0.000 1.105 275 L HN -0.271 7.771 8.230 -0.313 0.000 0.477 276 R N 0.460 120.874 120.500 -0.143 0.000 2.410 276 R HA 0.278 nan 4.340 nan 0.000 0.288 276 R C 0.534 176.656 176.300 -0.296 0.000 1.051 276 R CA -0.407 55.523 56.100 -0.283 0.000 1.021 276 R CB 0.260 30.196 30.300 -0.607 0.000 1.032 276 R HN 0.146 8.706 8.270 -0.100 -0.350 0.481 277 L N 4.727 125.795 121.223 -0.258 0.000 2.005 277 L HA -0.168 nan 4.340 nan 0.000 0.207 277 L C 0.753 177.520 176.870 -0.173 0.000 1.072 277 L CA 3.708 58.451 54.840 -0.162 0.000 0.744 277 L CB 0.204 42.199 42.059 -0.108 0.000 0.895 277 L HN 0.472 8.557 8.230 -0.242 0.000 0.433 278 L N -3.410 117.643 121.223 -0.282 0.000 2.109 278 L HA -0.292 nan 4.340 nan 0.000 0.207 278 L C 1.549 178.420 176.870 0.002 0.000 1.086 278 L CA 2.926 57.709 54.840 -0.096 0.000 0.760 278 L CB 0.001 42.020 42.059 -0.067 0.000 0.910 278 L HN 0.006 7.995 8.230 -0.402 0.000 0.437 279 Y N -11.245 109.068 120.300 0.023 0.000 2.557 279 Y HA 0.145 nan 4.550 nan 0.000 0.247 279 Y C -0.951 174.958 175.900 0.016 0.000 1.164 279 Y CA -2.106 56.008 58.100 0.023 0.000 1.218 279 Y CB -0.677 37.773 38.460 -0.016 0.000 1.210 279 Y HN -0.461 7.274 8.280 -0.910 0.000 0.529 280 E N -0.595 119.616 120.200 0.019 0.000 3.100 280 E HA 0.099 nan 4.350 nan 0.000 0.191 280 E C 1.387 177.987 176.600 -0.001 0.000 1.097 280 E CA 1.153 57.577 56.400 0.040 0.000 1.339 280 E CB 2.429 32.147 29.700 0.031 0.000 1.330 280 E HN -0.642 7.641 8.360 -0.128 0.000 0.511 281 C N 0.816 120.102 119.300 -0.023 0.000 2.462 281 C HA -0.233 nan 4.460 nan 0.000 0.278 281 C C 1.888 176.886 174.990 0.014 0.000 1.253 281 C CA 5.008 64.028 59.018 0.003 0.000 1.713 281 C CB -0.911 26.822 27.740 -0.010 0.000 2.049 281 C HN 0.481 8.672 8.230 -0.066 0.000 0.477 282 N N -0.278 118.429 118.700 0.012 0.000 2.142 282 N HA -0.112 nan 4.740 nan 0.000 0.186 282 N C -1.067 174.459 175.510 0.026 0.000 1.023 282 N CA 4.524 57.595 53.050 0.035 0.000 0.852 282 N CB -1.512 37.009 38.487 0.057 0.000 0.998 282 N HN -0.111 8.265 8.380 -0.008 0.000 0.424 283 P HA -0.256 nan 4.420 nan 0.000 0.213 283 P C 1.261 178.580 177.300 0.032 0.000 1.170 283 P CA 3.165 66.248 63.100 -0.028 0.000 0.898 283 P CB -0.155 31.496 31.700 -0.083 0.000 0.787 284 M N -4.529 115.071 119.600 -0.000 0.000 2.279 284 M HA -0.272 nan 4.480 nan 0.000 0.264 284 M C 2.301 178.625 176.300 0.039 0.000 1.062 284 M CA 1.634 56.930 55.300 -0.008 0.000 1.099 284 M CB -1.458 31.100 32.600 -0.070 0.000 1.394 284 M HN -0.759 7.519 8.290 -0.020 0.000 0.426 285 A N 0.153 123.009 122.820 0.061 0.000 1.872 285 A HA -0.222 nan 4.320 nan 0.000 0.214 285 A C 1.637 179.282 177.584 0.101 0.000 1.187 285 A CA 2.992 55.071 52.037 0.070 0.000 0.614 285 A CB -1.041 18.001 19.000 0.070 0.000 0.826 285 A HN 0.219 8.290 8.150 0.053 0.110 0.442 286 Y N -0.254 120.039 120.300 -0.012 0.000 2.128 286 Y HA -0.528 nan 4.550 nan 0.000 0.284 286 Y C 2.070 177.968 175.900 -0.004 0.000 1.154 286 Y CA 4.239 62.331 58.100 -0.014 0.000 1.149 286 Y CB 0.104 38.541 38.460 -0.039 0.000 0.976 286 Y HN 0.048 8.461 8.280 0.221 0.000 0.505 287 V N -0.213 119.767 119.914 0.109 0.000 2.255 287 V HA -0.573 nan 4.120 nan 0.000 0.247 287 V C 2.258 178.342 176.094 -0.016 0.000 1.051 287 V CA 4.947 67.274 62.300 0.045 0.000 1.018 287 V CB -0.781 31.121 31.823 0.131 0.000 0.641 287 V HN 0.115 8.417 8.190 0.187 0.000 0.445 288 M N -2.595 117.008 119.600 0.005 0.000 2.117 288 M HA -0.420 nan 4.480 nan 0.000 0.262 288 M C 2.408 178.683 176.300 -0.042 0.000 1.065 288 M CA 2.492 57.788 55.300 -0.007 0.000 1.114 288 M CB -1.409 31.198 32.600 0.012 0.000 1.361 288 M HN -0.335 7.974 8.290 0.032 0.000 0.408 289 E N -0.453 119.703 120.200 -0.073 0.000 2.072 289 E HA -0.303 nan 4.350 nan 0.000 0.191 289 E C 3.053 179.568 176.600 -0.143 0.000 0.985 289 E CA 3.259 59.600 56.400 -0.097 0.000 0.801 289 E CB -0.321 29.317 29.700 -0.104 0.000 0.750 289 E HN 0.201 8.446 8.360 -0.065 0.076 0.452 290 K N -1.851 118.410 120.400 -0.232 0.000 2.439 290 K HA -0.135 nan 4.320 nan 0.000 0.197 290 K C 0.961 177.496 176.600 -0.109 0.000 1.041 290 K CA 1.070 57.232 56.287 -0.208 0.000 0.970 290 K CB -0.480 31.836 32.500 -0.307 0.000 0.773 290 K HN 0.012 8.084 8.250 -0.298 0.000 0.479 291 A N -5.154 117.619 122.820 -0.079 0.000 2.308 291 A HA 0.190 nan 4.320 nan 0.000 0.217 291 A C -0.425 177.135 177.584 -0.039 0.000 1.216 291 A CA -0.197 51.812 52.037 -0.048 0.000 0.864 291 A CB 0.123 19.105 19.000 -0.031 0.000 0.902 291 A HN -0.308 7.638 8.150 -0.083 0.154 0.499 292 G N -3.571 105.204 108.800 -0.042 0.000 2.131 292 G HA2 -0.318 nan 3.960 nan 0.000 0.223 292 G HA3 -0.318 nan 3.960 nan 0.000 0.223 292 G C -0.225 174.666 174.900 -0.016 0.000 0.990 292 G CA -0.255 44.829 45.100 -0.027 0.000 0.671 292 G HN -0.405 7.668 8.290 -0.057 0.183 0.521 293 G N -0.544 108.246 108.800 -0.016 0.000 2.642 293 G HA2 0.677 nan 3.960 nan 0.000 0.291 293 G HA3 0.677 nan 3.960 nan 0.000 0.291 293 G C -2.027 172.873 174.900 -0.000 0.000 1.345 293 G CA -1.199 43.901 45.100 -0.001 0.000 1.043 293 G HN 0.117 8.266 8.290 -0.028 0.124 0.528 294 M N -0.670 118.936 119.600 0.009 0.000 2.550 294 M HA 0.232 nan 4.480 nan 0.000 0.292 294 M C -2.385 173.918 176.300 0.006 0.000 1.221 294 M CA -0.338 54.966 55.300 0.007 0.000 0.873 294 M CB 5.374 37.980 32.600 0.010 0.000 1.727 294 M HN -0.374 7.926 8.290 0.017 0.000 0.459 295 A N -0.184 122.637 122.820 0.001 0.000 2.442 295 A HA 0.755 nan 4.320 nan 0.000 0.284 295 A C -2.268 175.305 177.584 -0.020 0.000 1.058 295 A CA -0.299 51.735 52.037 -0.004 0.000 0.738 295 A CB 2.456 21.467 19.000 0.018 0.000 1.242 295 A HN 0.509 8.660 8.150 0.002 0.000 0.421 296 T N 4.343 118.863 114.554 -0.057 0.000 2.906 296 T HA 0.680 nan 4.350 nan 0.000 0.295 296 T C -0.058 174.576 174.700 -0.110 0.000 1.075 296 T CA -1.830 60.226 62.100 -0.074 0.000 1.005 296 T CB 3.280 72.101 68.868 -0.078 0.000 1.136 296 T HN 0.555 8.747 8.240 -0.080 0.000 0.498 297 T N 0.406 114.901 114.554 -0.098 0.000 3.060 297 T HA 0.414 nan 4.350 nan 0.000 0.249 297 T C 1.814 176.405 174.700 -0.182 0.000 1.079 297 T CA -0.653 61.387 62.100 -0.100 0.000 1.013 297 T CB 0.613 69.458 68.868 -0.039 0.000 0.975 297 T HN 0.593 8.789 8.240 -0.073 0.000 0.518 298 G N 2.224 110.857 108.800 -0.278 0.000 2.956 298 G HA2 -0.334 nan 3.960 nan 0.000 0.210 298 G HA3 -0.334 nan 3.960 nan 0.000 0.210 298 G C -0.218 174.374 174.900 -0.513 0.000 1.316 298 G CA 0.922 45.605 45.100 -0.695 0.000 0.819 298 G HN 0.089 8.199 8.290 -0.195 0.063 0.544 299 K N 2.820 123.127 120.400 -0.154 0.000 2.076 299 K HA -0.094 nan 4.320 nan 0.000 0.204 299 K C -0.220 176.405 176.600 0.041 0.000 1.051 299 K CA 1.499 57.839 56.287 0.089 0.000 0.949 299 K CB 1.006 33.593 32.500 0.144 0.000 0.726 299 K HN -0.300 7.788 8.250 -0.127 0.087 0.443 300 E N -4.841 115.360 120.200 0.001 0.000 2.454 300 E HA 0.208 nan 4.350 nan 0.000 0.279 300 E C -2.220 174.377 176.600 -0.005 0.000 1.029 300 E CA -2.121 54.285 56.400 0.009 0.000 0.831 300 E CB 3.329 33.043 29.700 0.023 0.000 1.405 300 E HN -0.219 8.127 8.360 -0.024 0.000 0.463 301 A N -0.942 121.882 122.820 0.007 0.000 2.409 301 A HA 0.185 nan 4.320 nan 0.000 0.262 301 A C 1.049 178.642 177.584 0.016 0.000 1.113 301 A CA -0.047 51.995 52.037 0.009 0.000 0.790 301 A CB 0.317 19.329 19.000 0.019 0.000 1.046 301 A HN 0.452 8.611 8.150 0.015 0.000 0.496 302 V N 4.945 124.867 119.914 0.013 0.000 2.380 302 V HA -0.427 nan 4.120 nan 0.000 0.251 302 V C 1.834 177.954 176.094 0.043 0.000 1.063 302 V CA 3.929 66.242 62.300 0.021 0.000 1.055 302 V CB -0.687 31.148 31.823 0.020 0.000 0.657 302 V HN 0.109 8.302 8.190 0.005 0.000 0.455 303 L N -3.450 117.810 121.223 0.061 0.000 2.465 303 L HA -0.280 nan 4.340 nan 0.000 0.224 303 L C 1.281 178.199 176.870 0.080 0.000 1.145 303 L CA 2.224 57.117 54.840 0.089 0.000 0.834 303 L CB -0.934 41.197 42.059 0.119 0.000 0.944 303 L HN -0.230 8.013 8.230 0.054 0.020 0.451 304 D N -2.105 118.329 120.400 0.057 0.000 2.346 304 D HA 0.032 nan 4.640 nan 0.000 0.206 304 D C -0.184 176.137 176.300 0.036 0.000 1.001 304 D CA 2.015 56.044 54.000 0.048 0.000 0.871 304 D CB 0.905 41.729 40.800 0.039 0.000 0.943 304 D HN -0.225 8.010 8.370 0.048 0.164 0.518 305 V N 1.553 121.485 119.914 0.030 0.000 2.403 305 V HA -0.050 nan 4.120 nan 0.000 0.265 305 V C -0.805 175.296 176.094 0.013 0.000 1.034 305 V CA -0.064 62.247 62.300 0.019 0.000 1.036 305 V CB -0.343 31.488 31.823 0.013 0.000 1.032 305 V HN -0.963 7.247 8.190 0.033 0.000 0.478 306 I N 9.534 130.108 120.570 0.007 0.000 2.533 306 I HA 0.304 nan 4.170 nan 0.000 0.284 306 I C -2.119 173.987 176.117 -0.019 0.000 1.109 306 I CA -3.238 58.057 61.300 -0.008 0.000 1.412 306 I CB 0.856 38.852 38.000 -0.007 0.000 1.396 306 I HN -0.337 7.880 8.210 0.011 0.000 0.543 307 P HA 0.315 nan 4.420 nan 0.000 0.276 307 P C -1.413 175.864 177.300 -0.038 0.000 1.244 307 P CA -0.509 62.564 63.100 -0.044 0.000 0.801 307 P CB 0.795 32.453 31.700 -0.071 0.000 1.006 308 T N -0.411 114.126 114.554 -0.029 0.000 2.958 308 T HA 0.148 nan 4.350 nan 0.000 0.256 308 T C -1.143 173.549 174.700 -0.012 0.000 0.983 308 T CA 0.454 62.544 62.100 -0.017 0.000 0.924 308 T CB 1.190 70.053 68.868 -0.007 0.000 1.136 308 T HN 0.610 9.233 8.240 -0.028 -0.400 0.506 309 D N 0.012 120.402 120.400 -0.018 0.000 2.966 309 D HA 0.226 nan 4.640 nan 0.000 0.222 309 D C 0.148 176.424 176.300 -0.039 0.000 1.292 309 D CA -0.727 53.273 54.000 0.000 0.000 0.907 309 D CB 2.453 43.272 40.800 0.031 0.000 1.621 309 D HN -0.777 7.727 8.370 -0.031 -0.152 0.557 310 I N -0.901 119.627 120.570 -0.070 0.000 2.623 310 I HA -0.294 nan 4.170 nan 0.000 0.261 310 I C -0.930 174.987 176.117 -0.334 0.000 1.204 310 I CA 2.473 63.660 61.300 -0.188 0.000 1.444 310 I CB 0.026 37.898 38.000 -0.213 0.000 1.094 310 I HN 0.543 8.734 8.210 -0.032 0.000 0.451 311 H N -3.338 115.739 119.070 0.011 0.000 2.475 311 H HA 0.179 nan 4.556 nan 0.000 0.276 311 H C -0.862 174.430 175.328 -0.060 0.000 1.126 311 H CA -1.883 54.163 56.048 -0.004 0.000 1.023 311 H CB -1.027 28.772 29.762 0.062 0.000 1.669 311 H HN -0.538 7.814 8.280 0.024 -0.057 0.573 312 Q N 1.752 121.533 119.800 -0.031 0.000 2.311 312 Q HA -0.093 nan 4.340 nan 0.000 0.272 312 Q C -1.148 174.813 176.000 -0.065 0.000 1.012 312 Q CA 0.047 55.832 55.803 -0.031 0.000 0.891 312 Q CB 1.140 29.852 28.738 -0.043 0.000 1.201 312 Q HN -0.304 7.845 8.270 -0.084 0.070 0.391 313 R N 3.381 123.857 120.500 -0.039 0.000 2.528 313 R HA 0.675 nan 4.340 nan 0.000 0.271 313 R C -1.040 175.236 176.300 -0.041 0.000 1.056 313 R CA -0.503 55.565 56.100 -0.053 0.000 1.117 313 R CB 1.963 32.243 30.300 -0.034 0.000 1.085 313 R HN 0.283 8.543 8.270 -0.016 0.000 0.530 314 A N 1.038 123.833 122.820 -0.041 0.000 2.556 314 A HA 0.522 nan 4.320 nan 0.000 0.294 314 A C -3.306 174.275 177.584 -0.004 0.000 1.091 314 A CA -2.853 49.173 52.037 -0.019 0.000 0.704 314 A CB 1.874 20.860 19.000 -0.023 0.000 1.300 314 A HN 0.486 8.602 8.150 -0.056 0.000 0.406 315 P HA 0.334 nan 4.420 nan 0.000 0.284 315 P C -1.838 175.447 177.300 -0.025 0.000 1.253 315 P CA -0.571 62.537 63.100 0.012 0.000 0.800 315 P CB 0.623 32.332 31.700 0.015 0.000 0.961 316 I N 3.224 123.772 120.570 -0.037 0.000 2.607 316 I HA 0.372 nan 4.170 nan 0.000 0.290 316 I C -2.307 173.708 176.117 -0.169 0.000 1.129 316 I CA -1.216 60.047 61.300 -0.062 0.000 1.042 316 I CB 4.083 42.102 38.000 0.032 0.000 1.242 316 I HN 0.344 8.548 8.210 -0.011 0.000 0.421 317 I N 7.945 128.377 120.570 -0.229 0.000 2.447 317 I HA 0.769 nan 4.170 nan 0.000 0.287 317 I C -2.060 173.964 176.117 -0.156 0.000 1.023 317 I CA -0.967 60.122 61.300 -0.351 0.000 1.083 317 I CB 1.911 39.484 38.000 -0.711 0.000 1.245 317 I HN 0.743 8.847 8.210 -0.178 0.000 0.434 318 L N 2.780 123.986 121.223 -0.029 0.000 2.415 318 L HA 0.959 nan 4.340 nan 0.000 0.256 318 L C -1.504 175.414 176.870 0.081 0.000 1.010 318 L CA -1.766 53.100 54.840 0.042 0.000 0.826 318 L CB 2.853 44.968 42.059 0.095 0.000 1.405 318 L HN 0.839 9.067 8.230 -0.005 0.000 0.410 319 G N -2.265 106.573 108.800 0.064 0.000 2.356 319 G HA2 -0.018 nan 3.960 nan 0.000 0.266 319 G HA3 -0.018 nan 3.960 nan 0.000 0.266 319 G C -1.844 173.094 174.900 0.063 0.000 1.312 319 G CA 0.554 45.703 45.100 0.081 0.000 0.922 319 G HN 0.064 8.379 8.290 0.043 0.000 0.480 320 S N 1.966 117.714 115.700 0.079 0.000 2.558 320 S HA 0.148 nan 4.470 nan 0.000 0.288 320 S C -0.505 174.136 174.600 0.067 0.000 1.318 320 S CA 0.074 58.313 58.200 0.065 0.000 1.056 320 S CB -0.336 62.912 63.200 0.079 0.000 0.853 320 S HN 0.150 8.522 8.310 0.103 0.000 0.505 321 P HA -0.149 nan 4.420 nan 0.000 0.215 321 P C 1.155 178.492 177.300 0.062 0.000 1.153 321 P CA 2.751 65.878 63.100 0.044 0.000 0.853 321 P CB 0.199 31.916 31.700 0.029 0.000 0.788 322 D N -2.393 118.052 120.400 0.076 0.000 2.234 322 D HA -0.128 nan 4.640 nan 0.000 0.205 322 D C 2.360 178.742 176.300 0.138 0.000 0.962 322 D CA 2.845 56.902 54.000 0.094 0.000 0.855 322 D CB -0.734 40.121 40.800 0.091 0.000 0.951 322 D HN 0.010 8.422 8.370 0.070 0.000 0.500 323 D N 1.116 121.617 120.400 0.169 0.000 2.091 323 D HA -0.135 nan 4.640 nan 0.000 0.199 323 D C 2.265 178.663 176.300 0.162 0.000 0.980 323 D CA 3.178 57.321 54.000 0.238 0.000 0.831 323 D CB 0.103 41.081 40.800 0.296 0.000 0.987 323 D HN -0.567 7.760 8.370 0.145 0.130 0.460 324 V N 1.253 121.224 119.914 0.095 0.000 2.407 324 V HA -0.310 nan 4.120 nan 0.000 0.248 324 V C 2.294 178.431 176.094 0.072 0.000 1.055 324 V CA 4.272 66.600 62.300 0.046 0.000 1.049 324 V CB -0.744 31.090 31.823 0.019 0.000 0.662 324 V HN -0.046 8.202 8.190 0.096 0.000 0.455 325 L N -1.423 119.843 121.223 0.072 0.000 2.079 325 L HA -0.401 nan 4.340 nan 0.000 0.210 325 L C 2.003 178.916 176.870 0.071 0.000 1.081 325 L CA 2.998 57.877 54.840 0.064 0.000 0.752 325 L CB -0.954 41.141 42.059 0.059 0.000 0.896 325 L HN 0.199 8.472 8.230 0.073 0.000 0.433 326 E N -0.241 120.027 120.200 0.113 0.000 2.047 326 E HA -0.384 nan 4.350 nan 0.000 0.191 326 E C 2.286 178.955 176.600 0.115 0.000 0.987 326 E CA 3.083 59.574 56.400 0.152 0.000 0.799 326 E CB -0.164 29.691 29.700 0.259 0.000 0.752 326 E HN -0.688 7.646 8.360 0.131 0.105 0.449 327 F N 0.801 120.669 119.950 -0.136 0.000 2.069 327 F HA -0.398 nan 4.527 nan 0.000 0.298 327 F C 1.545 177.276 175.800 -0.114 0.000 1.113 327 F CA 3.514 61.282 58.000 -0.387 0.000 1.214 327 F CB 0.198 38.769 39.000 -0.715 0.000 0.978 327 F HN -0.287 8.061 8.300 0.079 0.000 0.474 328 L N -2.241 118.925 121.223 -0.093 0.000 2.081 328 L HA -0.617 nan 4.340 nan 0.000 0.212 328 L C 1.934 178.775 176.870 -0.049 0.000 1.080 328 L CA 3.332 58.131 54.840 -0.068 0.000 0.754 328 L CB -0.724 41.347 42.059 0.020 0.000 0.893 328 L HN 0.143 8.412 8.230 0.066 0.000 0.433 329 K N -1.031 119.347 120.400 -0.036 0.000 2.057 329 K HA -0.311 nan 4.320 nan 0.000 0.207 329 K C 2.126 178.707 176.600 -0.032 0.000 1.049 329 K CA 3.810 60.089 56.287 -0.013 0.000 0.931 329 K CB 0.003 32.509 32.500 0.011 0.000 0.714 329 K HN -0.323 7.916 8.250 -0.019 0.000 0.440 330 V N -3.803 116.066 119.914 -0.076 0.000 2.871 330 V HA -0.179 nan 4.120 nan 0.000 0.256 330 V C 1.193 177.275 176.094 -0.021 0.000 1.082 330 V CA 2.202 64.486 62.300 -0.027 0.000 1.105 330 V CB -1.417 30.400 31.823 -0.011 0.000 0.713 330 V HN -0.683 7.434 8.190 -0.122 0.000 0.473 331 Y N 2.607 122.700 120.300 -0.344 0.000 2.133 331 Y HA -0.449 nan 4.550 nan 0.000 0.287 331 Y C 1.917 177.768 175.900 -0.080 0.000 1.134 331 Y CA 4.226 62.161 58.100 -0.274 0.000 1.133 331 Y CB 0.412 38.640 38.460 -0.387 0.000 0.987 331 Y HN -0.054 7.961 8.280 -0.248 0.116 0.502 332 E N -2.944 117.283 120.200 0.045 0.000 2.333 332 E HA -0.307 nan 4.350 nan 0.000 0.198 332 E C 2.008 178.562 176.600 -0.076 0.000 1.007 332 E CA 2.194 58.587 56.400 -0.013 0.000 0.845 332 E CB -0.347 29.372 29.700 0.033 0.000 0.766 332 E HN 0.034 8.457 8.360 0.105 0.000 0.507 333 K N -1.631 118.719 120.400 -0.084 0.000 2.469 333 K HA -0.044 nan 4.320 nan 0.000 0.201 333 K C -0.146 176.197 176.600 -0.430 0.000 1.028 333 K CA 0.413 56.591 56.287 -0.181 0.000 1.170 333 K CB -0.293 32.135 32.500 -0.120 0.000 0.874 333 K HN -0.709 7.356 8.250 -0.036 0.164 0.507 334 H N -2.546 116.430 119.070 -0.157 0.000 3.109 334 H HA 0.164 nan 4.556 nan 0.000 0.248 334 H C -1.852 173.351 175.328 -0.209 0.000 1.177 334 H CA -0.437 55.509 56.048 -0.169 0.000 0.977 334 H CB 1.182 30.832 29.762 -0.187 0.000 2.165 334 H HN -0.317 7.693 8.280 -0.147 0.182 0.693 335 S N 0.000 115.606 115.700 -0.156 0.000 2.498 335 S HA 0.000 nan 4.470 nan 0.000 0.327 335 S CA 0.000 58.114 58.200 -0.143 0.000 1.107 335 S CB 0.000 63.078 63.200 -0.203 0.000 0.593 335 S HN 0.000 8.214 8.310 -0.160 0.000 0.517