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 3kc0_1_C DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXKKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL 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 0.000 176.317 176.300 0.028 0.000 2.045 9 D CA 0.000 54.013 54.000 0.022 0.000 0.868 9 D CB 0.000 40.816 40.800 0.026 0.000 0.688 10 V N 1.643 121.574 119.914 0.029 0.000 2.928 10 V HA 0.228 4.348 4.120 -0.000 0.000 0.307 10 V C 0.682 176.811 176.094 0.058 0.000 1.105 10 V CA -0.117 62.205 62.300 0.036 0.000 1.223 10 V CB 0.434 32.278 31.823 0.036 0.000 0.930 10 V HN 0.596 nan 8.190 nan 0.000 0.499 11 N N 0.409 119.154 118.700 0.076 0.000 2.264 11 N HA 0.620 5.360 4.740 -0.000 0.000 0.288 11 N C -0.700 174.916 175.510 0.177 0.000 1.094 11 N CA -0.335 52.791 53.050 0.126 0.000 0.817 11 N CB 2.208 40.781 38.487 0.143 0.000 1.604 11 N HN 1.021 nan 8.380 nan 0.000 0.473 12 T N -0.151 114.527 114.554 0.207 0.000 2.949 12 T HA 0.265 4.614 4.350 -0.000 0.000 0.287 12 T C 1.087 175.939 174.700 0.252 0.000 1.034 12 T CA -0.752 61.486 62.100 0.230 0.000 1.018 12 T CB 1.475 70.426 68.868 0.138 0.000 1.135 12 T HN 0.357 nan 8.240 nan 0.000 0.532 13 L N 1.257 122.513 121.223 0.055 0.000 2.046 13 L HA 0.008 4.347 4.340 -0.000 0.000 0.208 13 L C 2.525 179.352 176.870 -0.072 0.000 1.077 13 L CA 2.246 56.838 54.840 -0.413 0.000 0.747 13 L CB -1.354 40.225 42.059 -0.799 0.000 0.896 13 L HN 0.953 nan 8.230 nan 0.000 0.432 14 T N -0.319 114.230 114.554 -0.009 0.000 2.708 14 T HA -0.246 4.104 4.350 -0.000 0.000 0.266 14 T C 1.968 176.697 174.700 0.049 0.000 1.037 14 T CA 1.792 63.898 62.100 0.009 0.000 1.146 14 T CB -0.338 68.539 68.868 0.016 0.000 0.865 14 T HN 0.402 nan 8.240 nan 0.000 0.435 15 R N -0.091 120.464 120.500 0.093 0.000 2.081 15 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 15 R C 2.266 178.644 176.300 0.130 0.000 1.131 15 R CA 1.342 57.501 56.100 0.098 0.000 0.960 15 R CB -0.524 29.843 30.300 0.112 0.000 0.856 15 R HN 0.400 nan 8.270 nan 0.000 0.436 16 F N 0.896 120.879 119.950 0.054 0.000 2.046 16 F HA -0.211 4.315 4.527 -0.000 0.000 0.297 16 F C 2.007 177.826 175.800 0.031 0.000 1.123 16 F CA 1.773 59.821 58.000 0.081 0.000 1.199 16 F CB -0.604 38.516 39.000 0.200 0.000 0.972 16 F HN -0.179 nan 8.300 nan 0.000 0.474 17 V N 0.473 120.418 119.914 0.052 0.000 2.407 17 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 17 V C 2.347 178.367 176.094 -0.123 0.000 1.055 17 V CA 2.029 64.273 62.300 -0.093 0.000 1.049 17 V CB -0.595 31.218 31.823 -0.016 0.000 0.662 17 V HN 0.518 nan 8.190 nan 0.000 0.455 18 M N -0.286 119.274 119.600 -0.068 0.000 2.086 18 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 18 M C 1.999 178.250 176.300 -0.081 0.000 1.067 18 M CA 1.771 57.036 55.300 -0.058 0.000 1.116 18 M CB -0.670 31.914 32.600 -0.026 0.000 1.348 18 M HN 0.199 nan 8.290 nan 0.000 0.407 19 E N 0.161 120.299 120.200 -0.103 0.000 2.031 19 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 19 E C 1.989 178.495 176.600 -0.157 0.000 0.994 19 E CA 1.302 57.635 56.400 -0.112 0.000 0.800 19 E CB -0.281 29.356 29.700 -0.105 0.000 0.752 19 E HN 0.505 nan 8.360 nan 0.000 0.447 20 E N -0.341 119.693 120.200 -0.277 0.000 2.118 20 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 20 E C 1.993 178.504 176.600 -0.148 0.000 0.992 20 E CA 1.079 57.319 56.400 -0.266 0.000 0.804 20 E CB -0.469 28.965 29.700 -0.443 0.000 0.741 20 E HN 0.365 nan 8.360 nan 0.000 0.458 21 G N 1.047 109.770 108.800 -0.127 0.000 2.408 21 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 21 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 21 G C 1.663 176.536 174.900 -0.046 0.000 1.150 21 G CA 0.544 45.603 45.100 -0.069 0.000 0.776 21 G HN 0.170 nan 8.290 nan 0.000 0.542 22 R N 0.758 121.226 120.500 -0.052 0.000 2.081 22 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 22 R C 2.420 178.702 176.300 -0.031 0.000 1.131 22 R CA 1.496 57.575 56.100 -0.035 0.000 0.960 22 R CB -0.280 29.999 30.300 -0.035 0.000 0.856 22 R HN 0.272 nan 8.270 nan 0.000 0.436 23 K N -0.042 120.332 120.400 -0.043 0.000 2.103 23 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 23 K C 2.039 178.626 176.600 -0.021 0.000 1.048 23 K CA 1.411 57.678 56.287 -0.033 0.000 0.930 23 K CB -0.157 32.315 32.500 -0.046 0.000 0.716 23 K HN 0.211 nan 8.250 nan 0.000 0.444 24 A N 1.197 124.004 122.820 -0.021 0.000 2.070 24 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 24 A C 0.413 178.000 177.584 0.004 0.000 1.159 24 A CA 0.736 52.771 52.037 -0.004 0.000 0.656 24 A CB -0.378 18.623 19.000 0.003 0.000 0.800 24 A HN 0.365 nan 8.150 nan 0.000 0.453 25 R N -1.427 119.073 120.500 -0.000 0.000 3.264 25 R HA -0.176 4.164 4.340 -0.000 0.000 0.251 25 R C 0.607 176.914 176.300 0.011 0.000 0.971 25 R CA 0.158 56.260 56.100 0.003 0.000 0.658 25 R CB -2.250 28.052 30.300 0.002 0.000 1.095 25 R HN 0.689 nan 8.270 nan 0.000 0.443 26 G N -0.688 108.122 108.800 0.017 0.000 3.122 26 G HA2 0.322 4.282 3.960 -0.000 0.000 0.180 26 G HA3 0.322 4.282 3.960 -0.000 0.000 0.180 26 G C 1.013 175.929 174.900 0.026 0.000 1.279 26 G CA 0.107 45.223 45.100 0.027 0.000 0.987 26 G HN 0.184 nan 8.290 nan 0.000 0.589 27 T N -3.327 111.249 114.554 0.037 0.000 3.023 27 T HA 0.300 4.650 4.350 -0.000 0.000 0.266 27 T C 1.858 176.582 174.700 0.040 0.000 1.093 27 T CA 1.355 63.475 62.100 0.035 0.000 1.129 27 T CB -0.064 68.826 68.868 0.037 0.000 0.899 27 T HN 2.210 nan 8.240 nan 0.000 0.491 28 G N 0.818 109.649 108.800 0.052 0.000 2.175 28 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 28 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 28 G C 0.589 175.527 174.900 0.064 0.000 0.982 28 G CA 0.453 45.576 45.100 0.039 0.000 0.641 28 G HN 0.537 nan 8.290 nan 0.000 0.527 29 E N -0.682 119.592 120.200 0.124 0.000 2.038 29 E HA -0.075 4.274 4.350 -0.000 0.000 0.195 29 E C 2.500 179.206 176.600 0.177 0.000 1.000 29 E CA 1.426 57.942 56.400 0.193 0.000 0.803 29 E CB -0.131 29.740 29.700 0.284 0.000 0.750 29 E HN 0.423 nan 8.360 nan 0.000 0.448 30 L N 0.945 122.274 121.223 0.177 0.000 2.079 30 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 30 L C 2.172 178.975 176.870 -0.112 0.000 1.081 30 L CA 1.902 56.645 54.840 -0.162 0.000 0.752 30 L CB -0.778 41.134 42.059 -0.245 0.000 0.896 30 L HN 0.101 nan 8.230 nan 0.000 0.433 31 T N -0.908 113.619 114.554 -0.045 0.000 2.684 31 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 31 T C 1.829 176.496 174.700 -0.056 0.000 1.036 31 T CA 1.463 63.529 62.100 -0.055 0.000 1.148 31 T CB -0.151 68.695 68.868 -0.037 0.000 0.863 31 T HN 0.380 nan 8.240 nan 0.000 0.436 32 Q N 0.499 120.283 119.800 -0.025 0.000 2.084 32 Q HA 0.044 4.384 4.340 -0.000 0.000 0.202 32 Q C 2.412 178.389 176.000 -0.038 0.000 0.978 32 Q CA 0.920 56.711 55.803 -0.021 0.000 0.844 32 Q CB -0.732 28.013 28.738 0.013 0.000 0.898 32 Q HN 0.482 nan 8.270 nan 0.000 0.426 33 L N 0.254 121.449 121.223 -0.045 0.000 1.989 33 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 33 L C 2.266 179.041 176.870 -0.158 0.000 1.071 33 L CA 1.162 55.951 54.840 -0.085 0.000 0.749 33 L CB -0.295 41.686 42.059 -0.129 0.000 0.890 33 L HN 0.194 nan 8.230 nan 0.000 0.431 34 L N -0.354 120.760 121.223 -0.182 0.000 2.083 34 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 34 L C 2.202 178.948 176.870 -0.207 0.000 1.083 34 L CA 1.830 56.534 54.840 -0.227 0.000 0.752 34 L CB -0.824 41.124 42.059 -0.185 0.000 0.899 34 L HN 0.438 nan 8.230 nan 0.000 0.433 35 N N -0.647 117.969 118.700 -0.140 0.000 2.084 35 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 35 N C 1.949 177.394 175.510 -0.108 0.000 1.030 35 N CA 1.444 54.429 53.050 -0.108 0.000 0.849 35 N CB -0.025 38.420 38.487 -0.071 0.000 1.012 35 N HN 0.195 nan 8.380 nan 0.000 0.423 36 S N 1.000 116.636 115.700 -0.106 0.000 2.368 36 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 36 S C 1.868 176.377 174.600 -0.151 0.000 1.030 36 S CA 0.652 58.793 58.200 -0.099 0.000 0.999 36 S CB -0.304 62.853 63.200 -0.071 0.000 0.844 36 S HN 0.215 nan 8.310 nan 0.000 0.459 37 L N 1.649 122.733 121.223 -0.232 0.000 2.046 37 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 37 L C 2.538 179.237 176.870 -0.285 0.000 1.077 37 L CA 1.610 56.245 54.840 -0.342 0.000 0.747 37 L CB -1.180 40.547 42.059 -0.554 0.000 0.896 37 L HN 0.522 nan 8.230 nan 0.000 0.432 38 C N -0.989 118.159 119.300 -0.253 0.000 2.413 38 C HA -0.199 4.261 4.460 -0.000 0.000 0.276 38 C C 2.700 177.704 174.990 0.025 0.000 1.236 38 C CA 1.719 60.643 59.018 -0.157 0.000 1.735 38 C CB -1.174 26.472 27.740 -0.157 0.000 2.031 38 C HN 0.661 nan 8.230 nan 0.000 0.474 39 T N 1.085 115.629 114.554 -0.016 0.000 2.746 39 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 39 T C 2.176 176.874 174.700 -0.003 0.000 1.039 39 T CA 1.833 63.936 62.100 0.005 0.000 1.142 39 T CB -0.620 68.233 68.868 -0.024 0.000 0.866 39 T HN 0.752 nan 8.240 nan 0.000 0.444 40 A N 1.061 123.852 122.820 -0.049 0.000 1.883 40 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 40 A C 2.600 180.183 177.584 -0.002 0.000 1.186 40 A CA 1.482 53.483 52.037 -0.059 0.000 0.624 40 A CB -1.138 17.781 19.000 -0.135 0.000 0.822 40 A HN 0.343 nan 8.150 nan 0.000 0.444 41 V N 0.295 120.227 119.914 0.031 0.000 2.332 41 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 41 V C 2.502 178.743 176.094 0.246 0.000 1.055 41 V CA 2.456 64.863 62.300 0.178 0.000 1.038 41 V CB -0.688 31.231 31.823 0.159 0.000 0.651 41 V HN 0.552 nan 8.190 nan 0.000 0.450 42 K N -0.064 120.454 120.400 0.196 0.000 2.057 42 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 42 K C 2.325 178.944 176.600 0.032 0.000 1.049 42 K CA 1.501 57.846 56.287 0.096 0.000 0.931 42 K CB -0.430 32.082 32.500 0.019 0.000 0.714 42 K HN 0.491 nan 8.250 nan 0.000 0.440 43 A N 1.599 124.426 122.820 0.013 0.000 1.877 43 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 43 A C 2.139 179.692 177.584 -0.051 0.000 1.186 43 A CA 1.359 53.382 52.037 -0.023 0.000 0.620 43 A CB -0.615 18.369 19.000 -0.027 0.000 0.822 43 A HN 0.179 nan 8.150 nan 0.000 0.443 44 I N -0.729 119.812 120.570 -0.049 0.000 2.179 44 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 44 I C 2.853 178.783 176.117 -0.311 0.000 1.088 44 I CA 1.538 62.745 61.300 -0.154 0.000 1.357 44 I CB -0.328 37.602 38.000 -0.116 0.000 1.051 44 I HN 0.421 nan 8.210 nan 0.000 0.409 45 S N 0.014 115.583 115.700 -0.218 0.000 2.365 45 S HA -0.281 4.189 4.470 -0.000 0.000 0.225 45 S C 2.306 176.826 174.600 -0.134 0.000 1.039 45 S CA 2.220 60.305 58.200 -0.192 0.000 1.033 45 S CB -0.414 62.883 63.200 0.163 0.000 0.887 45 S HN 0.514 nan 8.310 nan 0.000 0.447 46 S N 0.775 116.426 115.700 -0.082 0.000 2.359 46 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 46 S C 2.096 176.651 174.600 -0.076 0.000 1.035 46 S CA 1.686 59.848 58.200 -0.064 0.000 1.018 46 S CB -0.903 62.267 63.200 -0.051 0.000 0.876 46 S HN 0.715 nan 8.310 nan 0.000 0.448 47 A N 0.774 123.536 122.820 -0.097 0.000 1.877 47 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 47 A C 2.395 179.917 177.584 -0.104 0.000 1.186 47 A CA 1.776 53.761 52.037 -0.087 0.000 0.620 47 A CB -1.126 17.822 19.000 -0.087 0.000 0.822 47 A HN 0.481 nan 8.150 nan 0.000 0.443 48 V N -0.168 119.637 119.914 -0.182 0.000 2.392 48 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 48 V C 2.339 178.376 176.094 -0.095 0.000 1.059 48 V CA 2.156 64.348 62.300 -0.181 0.000 1.051 48 V CB -0.786 30.815 31.823 -0.369 0.000 0.658 48 V HN 0.449 nan 8.190 nan 0.000 0.455 49 R N 0.148 120.600 120.500 -0.079 0.000 2.328 49 R HA 0.100 4.440 4.340 -0.000 0.000 0.206 49 R C 0.661 176.946 176.300 -0.026 0.000 0.990 49 R CA -0.001 56.078 56.100 -0.035 0.000 1.085 49 R CB -0.369 29.918 30.300 -0.022 0.000 0.998 49 R HN 0.247 nan 8.270 nan 0.000 0.484 50 K N -1.727 118.656 120.400 -0.028 0.000 3.129 50 K HA -0.187 4.133 4.320 -0.000 0.000 0.273 50 K C -0.466 176.136 176.600 0.002 0.000 1.123 50 K CA 0.961 57.244 56.287 -0.008 0.000 0.800 50 K CB -2.580 29.918 32.500 -0.005 0.000 1.238 50 K HN 0.361 nan 8.250 nan 0.000 0.492 51 A N 0.151 122.966 122.820 -0.008 0.000 2.520 51 A HA 0.441 4.761 4.320 -0.000 0.000 0.245 51 A C 1.637 179.233 177.584 0.020 0.000 1.072 51 A CA 1.262 53.300 52.037 0.001 0.000 0.761 51 A CB -0.014 18.977 19.000 -0.015 0.000 1.004 51 A HN 1.239 nan 8.150 nan 0.000 0.499 52 G N 1.828 110.658 108.800 0.051 0.000 2.179 52 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 52 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 52 G C 0.904 175.893 174.900 0.148 0.000 0.977 52 G CA 0.472 45.633 45.100 0.102 0.000 0.641 52 G HN 1.237 nan 8.290 nan 0.000 0.533 53 I N 0.580 121.217 120.570 0.112 0.000 2.530 53 I HA -0.035 4.135 4.170 -0.000 0.000 0.257 53 I C 2.747 178.997 176.117 0.222 0.000 1.179 53 I CA 1.934 63.330 61.300 0.161 0.000 1.440 53 I CB -0.213 37.849 38.000 0.104 0.000 1.087 53 I HN 0.399 nan 8.210 nan 0.000 0.440 54 A N -0.081 122.826 122.820 0.145 0.000 1.940 54 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 54 A C 1.887 179.528 177.584 0.096 0.000 1.176 54 A CA 1.953 54.047 52.037 0.096 0.000 0.631 54 A CB -0.968 18.041 19.000 0.015 0.000 0.814 54 A HN 0.585 nan 8.150 nan 0.000 0.446 55 H N -1.552 117.566 119.070 0.080 0.000 2.423 55 H HA -0.006 4.550 4.556 -0.000 0.000 0.297 55 H C 1.784 177.143 175.328 0.050 0.000 1.075 55 H CA 1.401 57.481 56.048 0.053 0.000 1.342 55 H CB -0.073 29.706 29.762 0.028 0.000 1.395 55 H HN 0.385 nan 8.280 nan 0.000 0.530 56 L N -0.454 120.888 121.223 0.197 0.000 2.201 56 L HA -0.150 4.189 4.340 -0.000 0.000 0.212 56 L C 0.534 177.340 176.870 -0.107 0.000 1.105 56 L CA 1.493 56.365 54.840 0.053 0.000 0.775 56 L CB -0.236 41.872 42.059 0.082 0.000 0.913 56 L HN 0.270 nan 8.230 nan 0.000 0.440 57 Y N -0.455 119.853 120.300 0.013 0.000 2.683 57 Y HA 0.447 4.997 4.550 0.000 0.000 0.297 57 Y C 1.584 177.472 175.900 -0.020 0.000 1.147 57 Y CA -0.134 57.964 58.100 -0.005 0.000 1.274 57 Y CB -0.139 38.316 38.460 -0.008 0.000 1.143 57 Y HN 0.163 nan 8.280 nan 0.000 0.527 58 G N 0.524 109.350 108.800 0.043 0.000 2.147 58 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.244 58 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.244 58 G C 1.233 176.115 174.900 -0.029 0.000 1.005 58 G CA 0.559 45.661 45.100 0.003 0.000 0.713 58 G HN 0.573 nan 8.290 nan 0.000 0.515 59 I N -0.210 120.312 120.570 -0.079 0.000 2.264 59 I HA -0.059 4.111 4.170 -0.000 0.000 0.248 59 I C 2.430 178.462 176.117 -0.142 0.000 1.111 59 I CA 2.111 63.331 61.300 -0.132 0.000 1.382 59 I CB -0.002 37.858 38.000 -0.234 0.000 1.060 59 I HN 0.441 nan 8.210 nan 0.000 0.418 60 A N 0.323 123.044 122.820 -0.164 0.000 2.460 60 A HA 0.516 4.836 4.320 -0.000 0.000 0.258 60 A C 0.774 178.342 177.584 -0.026 0.000 1.300 60 A CA 0.440 52.427 52.037 -0.084 0.000 0.913 60 A CB -0.508 18.465 19.000 -0.045 0.000 1.031 60 A HN 0.596 nan 8.150 nan 0.000 0.512 72 K N 1.397 121.796 120.400 -0.001 0.000 2.542 72 K HA -0.085 4.235 4.320 -0.000 0.000 0.276 72 K C 0.841 177.440 176.600 -0.001 0.000 0.963 72 K CA -0.257 56.031 56.287 0.002 0.000 0.975 72 K CB 0.360 32.863 32.500 0.004 0.000 0.901 72 K HN 0.583 nan 8.250 nan 0.000 0.506 73 L N 3.324 124.545 121.223 -0.003 0.000 2.042 73 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 73 L C 1.746 178.611 176.870 -0.008 0.000 1.076 73 L CA 2.102 56.934 54.840 -0.014 0.000 0.749 73 L CB -0.764 41.283 42.059 -0.020 0.000 0.893 73 L HN 0.943 nan 8.230 nan 0.000 0.432 74 D N -1.630 118.772 120.400 0.005 0.000 2.117 74 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 74 D C 2.101 178.413 176.300 0.020 0.000 0.987 74 D CA 1.478 55.488 54.000 0.017 0.000 0.829 74 D CB -0.991 39.820 40.800 0.019 0.000 0.961 74 D HN 0.225 nan 8.370 nan 0.000 0.460 75 V N 0.490 120.411 119.914 0.013 0.000 2.295 75 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 75 V C 2.573 178.676 176.094 0.015 0.000 1.049 75 V CA 1.451 63.761 62.300 0.015 0.000 1.024 75 V CB -0.666 31.163 31.823 0.009 0.000 0.648 75 V HN 0.164 nan 8.190 nan 0.000 0.447 76 L N 0.190 121.415 121.223 0.003 0.000 2.042 76 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 76 L C 2.516 179.382 176.870 -0.006 0.000 1.076 76 L CA 2.232 57.069 54.840 -0.006 0.000 0.749 76 L CB -0.765 41.284 42.059 -0.017 0.000 0.893 76 L HN 0.288 nan 8.230 nan 0.000 0.432 77 S N -0.138 115.558 115.700 -0.005 0.000 2.370 77 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 77 S C 1.827 176.438 174.600 0.018 0.000 1.033 77 S CA 1.553 59.751 58.200 -0.004 0.000 1.011 77 S CB -0.662 62.544 63.200 0.009 0.000 0.852 77 S HN 0.626 nan 8.310 nan 0.000 0.457 78 N N 1.448 120.184 118.700 0.060 0.000 2.120 78 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 78 N C 1.132 176.692 175.510 0.082 0.000 1.024 78 N CA 1.414 54.539 53.050 0.124 0.000 0.852 78 N CB -0.308 38.255 38.487 0.126 0.000 1.003 78 N HN 0.166 nan 8.380 nan 0.000 0.424 79 D N 0.011 120.436 120.400 0.042 0.000 2.117 79 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 79 D C 2.012 178.313 176.300 0.001 0.000 0.987 79 D CA 0.658 54.673 54.000 0.026 0.000 0.829 79 D CB -0.286 40.523 40.800 0.014 0.000 0.961 79 D HN 0.310 nan 8.370 nan 0.000 0.460 80 L N 0.211 121.422 121.223 -0.021 0.000 1.994 80 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 80 L C 2.565 179.382 176.870 -0.088 0.000 1.071 80 L CA 0.780 55.592 54.840 -0.046 0.000 0.745 80 L CB -0.457 41.572 42.059 -0.050 0.000 0.892 80 L HN -0.043 nan 8.230 nan 0.000 0.431 81 V N -0.799 119.024 119.914 -0.152 0.000 2.295 81 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 81 V C 2.609 178.577 176.094 -0.211 0.000 1.049 81 V CA 1.596 63.702 62.300 -0.325 0.000 1.024 81 V CB -0.505 30.873 31.823 -0.740 0.000 0.648 81 V HN 0.362 nan 8.190 nan 0.000 0.447 82 M N 0.271 119.845 119.600 -0.044 0.000 2.065 82 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 82 M C 2.248 178.565 176.300 0.029 0.000 1.069 82 M CA 1.894 57.241 55.300 0.078 0.000 1.110 82 M CB -1.710 30.965 32.600 0.125 0.000 1.328 82 M HN 0.532 nan 8.290 nan 0.000 0.405 83 N N 0.011 118.716 118.700 0.008 0.000 2.142 83 N HA -0.135 4.604 4.740 -0.000 0.000 0.186 83 N C 1.590 177.101 175.510 0.002 0.000 1.023 83 N CA 1.257 54.313 53.050 0.009 0.000 0.852 83 N CB 0.105 38.595 38.487 0.005 0.000 0.998 83 N HN 0.191 nan 8.380 nan 0.000 0.424 84 M N 0.912 120.495 119.600 -0.028 0.000 2.159 84 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 84 M C 2.293 178.580 176.300 -0.021 0.000 1.063 84 M CA 0.781 56.062 55.300 -0.032 0.000 1.110 84 M CB -1.090 31.466 32.600 -0.072 0.000 1.374 84 M HN 0.173 nan 8.290 nan 0.000 0.411 85 L N -0.368 120.832 121.223 -0.039 0.000 2.027 85 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 85 L C 2.493 179.388 176.870 0.041 0.000 1.074 85 L CA 1.205 56.039 54.840 -0.009 0.000 0.745 85 L CB -0.464 41.589 42.059 -0.010 0.000 0.898 85 L HN 0.271 nan 8.230 nan 0.000 0.433 86 K N -0.043 120.380 120.400 0.037 0.000 2.032 86 K HA -0.165 4.154 4.320 -0.000 0.000 0.209 86 K C 2.095 178.721 176.600 0.043 0.000 1.048 86 K CA 1.833 58.132 56.287 0.020 0.000 0.927 86 K CB -0.306 32.198 32.500 0.007 0.000 0.712 86 K HN 0.347 nan 8.250 nan 0.000 0.441 87 S N 0.586 116.345 115.700 0.098 0.000 2.603 87 S HA -0.073 4.396 4.470 -0.000 0.000 0.229 87 S C 1.807 176.621 174.600 0.357 0.000 0.972 87 S CA 1.057 59.395 58.200 0.229 0.000 0.935 87 S CB -0.245 63.043 63.200 0.147 0.000 0.769 87 S HN 0.295 nan 8.310 nan 0.000 0.536 88 S N 0.783 116.634 115.700 0.251 0.000 2.470 88 S HA 0.158 4.628 4.470 -0.000 0.000 0.225 88 S C 0.831 175.669 174.600 0.396 0.000 1.006 88 S CA 0.158 58.490 58.200 0.220 0.000 0.934 88 S CB -1.193 62.070 63.200 0.105 0.000 0.778 88 S HN 0.625 nan 8.310 nan 0.000 0.517 89 F N -0.402 119.561 119.950 0.022 0.000 2.953 89 F HA -0.283 4.244 4.527 -0.000 0.000 0.292 89 F C 1.312 177.140 175.800 0.047 0.000 0.747 89 F CA 0.242 58.259 58.000 0.028 0.000 1.222 89 F CB -1.509 37.502 39.000 0.018 0.000 1.457 89 F HN 0.444 nan 8.300 nan 0.000 0.383 90 A N -0.615 122.335 122.820 0.218 0.000 2.431 90 A HA 0.433 4.753 4.320 -0.000 0.000 0.239 90 A C 0.881 178.602 177.584 0.228 0.000 1.230 90 A CA 0.864 53.038 52.037 0.228 0.000 0.928 90 A CB 0.139 19.289 19.000 0.250 0.000 1.006 90 A HN 0.332 nan 8.150 nan 0.000 0.520 91 T N -4.565 110.075 114.554 0.143 0.000 2.916 91 T HA 0.465 4.815 4.350 -0.000 0.000 0.292 91 T C 0.530 175.266 174.700 0.060 0.000 1.064 91 T CA -0.006 62.172 62.100 0.131 0.000 1.011 91 T CB 1.458 70.407 68.868 0.134 0.000 1.152 91 T HN 0.696 nan 8.240 nan 0.000 0.510 92 C N -0.237 119.098 119.300 0.059 0.000 3.913 92 C HA 0.652 5.112 4.460 -0.000 0.000 0.535 92 C C -0.205 174.804 174.990 0.032 0.000 1.470 92 C CA -0.315 58.716 59.018 0.022 0.000 2.358 92 C CB -0.463 27.280 27.740 0.006 0.000 3.527 92 C HN 0.668 nan 8.230 nan 0.000 0.611 93 V N 2.623 122.573 119.914 0.059 0.000 2.569 93 V HA 0.527 4.647 4.120 -0.000 0.000 0.301 93 V C -0.930 175.216 176.094 0.086 0.000 1.044 93 V CA -0.141 62.192 62.300 0.056 0.000 0.874 93 V CB 1.715 33.562 31.823 0.039 0.000 1.002 93 V HN 0.399 nan 8.190 nan 0.000 0.424 94 L N 5.275 126.543 121.223 0.076 0.000 2.325 94 L HA 0.704 5.044 4.340 -0.000 0.000 0.281 94 L C -0.776 176.080 176.870 -0.022 0.000 1.004 94 L CA -0.816 54.079 54.840 0.092 0.000 0.823 94 L CB 2.089 44.250 42.059 0.171 0.000 1.236 94 L HN 0.342 nan 8.230 nan 0.000 0.415 95 V N 2.118 121.963 119.914 -0.114 0.000 2.409 95 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 95 V C -0.107 175.662 176.094 -0.541 0.000 1.020 95 V CA -0.274 61.906 62.300 -0.200 0.000 0.848 95 V CB 1.832 33.604 31.823 -0.085 0.000 0.990 95 V HN 0.810 nan 8.190 nan 0.000 0.430 96 S N 2.685 118.067 115.700 -0.531 0.000 2.542 96 S HA 0.365 4.835 4.470 -0.000 0.000 0.293 96 S C 0.761 175.071 174.600 -0.484 0.000 1.089 96 S CA -0.489 57.235 58.200 -0.793 0.000 0.961 96 S CB 1.988 64.793 63.200 -0.658 0.000 1.062 96 S HN 0.814 nan 8.310 nan 0.000 0.483 97 E N 2.007 121.750 120.200 -0.762 0.000 2.160 97 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 97 E C 0.946 177.400 176.600 -0.243 0.000 0.991 97 E CA 1.387 57.412 56.400 -0.626 0.000 0.810 97 E CB 0.058 29.392 29.700 -0.610 0.000 0.742 97 E HN 0.702 nan 8.360 nan 0.000 0.466 98 E N 0.798 120.893 120.200 -0.173 0.000 2.274 98 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 98 E C -0.073 176.483 176.600 -0.073 0.000 0.996 98 E CA 0.513 56.861 56.400 -0.087 0.000 0.840 98 E CB 0.052 29.738 29.700 -0.023 0.000 0.772 98 E HN 0.295 nan 8.360 nan 0.000 0.491 99 D N 0.230 120.591 120.400 -0.065 0.000 2.192 99 D HA 0.077 4.717 4.640 -0.000 0.000 0.246 99 D C 0.838 177.135 176.300 -0.005 0.000 1.042 99 D CA -0.293 53.691 54.000 -0.027 0.000 0.847 99 D CB 2.138 42.940 40.800 0.003 0.000 1.186 99 D HN -0.137 nan 8.370 nan 0.000 0.461 100 K N 1.028 121.370 120.400 -0.097 0.000 2.097 100 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 100 K C 0.196 176.637 176.600 -0.266 0.000 1.050 100 K CA 0.941 57.086 56.287 -0.237 0.000 0.938 100 K CB 0.283 32.513 32.500 -0.450 0.000 0.718 100 K HN 0.464 nan 8.250 nan 0.000 0.442 101 H N -0.678 118.457 119.070 0.108 0.000 2.573 101 H HA 0.348 4.904 4.556 -0.000 0.000 0.351 101 H C -0.631 174.716 175.328 0.033 0.000 1.163 101 H CA -0.628 55.460 56.048 0.066 0.000 1.205 101 H CB 1.626 31.410 29.762 0.036 0.000 1.605 101 H HN 0.201 nan 8.280 nan 0.000 0.525 102 A N 2.126 125.015 122.820 0.114 0.000 2.483 102 A HA 0.213 4.533 4.320 -0.000 0.000 0.238 102 A C 0.071 177.691 177.584 0.060 0.000 1.070 102 A CA -0.183 51.879 52.037 0.041 0.000 0.770 102 A CB -0.310 18.698 19.000 0.013 0.000 1.008 102 A HN 0.439 nan 8.150 nan 0.000 0.497 103 I N 2.649 123.243 120.570 0.040 0.000 2.342 103 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 103 I C -0.207 175.932 176.117 0.035 0.000 1.010 103 I CA -0.230 61.097 61.300 0.045 0.000 1.308 103 I CB 1.226 39.258 38.000 0.053 0.000 1.400 103 I HN 0.336 nan 8.210 nan 0.000 0.488 104 I N 7.746 128.330 120.570 0.023 0.000 2.304 104 I HA 0.206 4.375 4.170 -0.000 0.000 0.291 104 I C 0.185 176.303 176.117 0.002 0.000 1.018 104 I CA -0.714 60.593 61.300 0.011 0.000 1.260 104 I CB 0.843 38.843 38.000 0.000 0.000 1.390 104 I HN 0.078 nan 8.210 nan 0.000 0.475 105 V N 7.048 126.961 119.914 -0.001 0.000 2.599 105 V HA -0.054 4.066 4.120 -0.000 0.000 0.300 105 V C 1.061 177.127 176.094 -0.047 0.000 1.034 105 V CA -0.484 61.801 62.300 -0.024 0.000 1.115 105 V CB -0.081 31.723 31.823 -0.032 0.000 0.934 105 V HN 0.853 nan 8.190 nan 0.000 0.485 106 E N 7.924 128.087 120.200 -0.060 0.000 2.437 106 E HA 0.005 4.355 4.350 -0.000 0.000 0.263 106 E C -1.668 174.878 176.600 -0.091 0.000 1.030 106 E CA -1.012 55.349 56.400 -0.066 0.000 0.934 106 E CB 0.101 29.762 29.700 -0.065 0.000 0.943 106 E HN 0.444 nan 8.360 nan 0.000 0.444 107 P HA -0.231 nan 4.420 nan 0.000 0.216 107 P C 0.351 177.591 177.300 -0.100 0.000 1.154 107 P CA 1.584 64.642 63.100 -0.071 0.000 0.865 107 P CB 0.114 31.787 31.700 -0.045 0.000 0.789 108 E N -0.281 119.851 120.200 -0.114 0.000 2.516 108 E HA -0.055 4.295 4.350 -0.000 0.000 0.199 108 E C 1.089 177.481 176.600 -0.347 0.000 1.069 108 E CA 0.767 57.084 56.400 -0.137 0.000 0.876 108 E CB -0.407 29.246 29.700 -0.078 0.000 0.843 108 E HN 0.420 nan 8.360 nan 0.000 0.530 109 K N -0.083 120.051 120.400 -0.444 0.000 2.533 109 K HA 0.234 4.554 4.320 -0.000 0.000 0.202 109 K C -0.165 176.154 176.600 -0.468 0.000 1.096 109 K CA -0.299 55.465 56.287 -0.872 0.000 1.056 109 K CB 1.004 33.040 32.500 -0.772 0.000 0.890 109 K HN -0.094 nan 8.250 nan 0.000 0.552 110 R N 0.797 121.155 120.500 -0.238 0.000 2.543 110 R HA 0.268 4.608 4.340 -0.000 0.000 0.277 110 R C 0.468 176.744 176.300 -0.040 0.000 1.074 110 R CA -0.016 56.020 56.100 -0.106 0.000 1.076 110 R CB 0.939 31.198 30.300 -0.069 0.000 0.993 110 R HN 0.138 nan 8.270 nan 0.000 0.459 111 G N 0.376 109.177 108.800 0.001 0.000 3.042 111 G HA2 0.228 4.188 3.960 -0.000 0.000 0.278 111 G HA3 0.228 4.188 3.960 -0.000 0.000 0.278 111 G C -0.149 174.733 174.900 -0.029 0.000 1.371 111 G CA -0.739 44.380 45.100 0.031 0.000 1.009 111 G HN 0.632 nan 8.290 nan 0.000 0.523 112 K N -1.239 119.080 120.400 -0.134 0.000 2.404 112 K HA 0.213 4.532 4.320 -0.000 0.000 0.194 112 K C -0.694 175.704 176.600 -0.337 0.000 1.023 112 K CA 0.061 56.190 56.287 -0.264 0.000 1.094 112 K CB 0.065 32.337 32.500 -0.380 0.000 0.841 112 K HN 0.313 nan 8.250 nan 0.000 0.523 113 Y N 0.867 121.197 120.300 0.050 0.000 2.419 113 Y HA 0.368 4.918 4.550 -0.000 0.000 0.328 113 Y C 0.078 176.027 175.900 0.082 0.000 1.162 113 Y CA -1.295 56.845 58.100 0.067 0.000 1.174 113 Y CB 1.728 40.223 38.460 0.058 0.000 1.228 113 Y HN -0.302 nan 8.280 nan 0.000 0.473 114 V N 3.372 123.470 119.914 0.307 0.000 2.495 114 V HA 0.581 4.701 4.120 -0.000 0.000 0.298 114 V C -0.797 175.464 176.094 0.279 0.000 1.031 114 V CA -0.886 61.557 62.300 0.238 0.000 0.871 114 V CB 1.730 33.673 31.823 0.200 0.000 0.988 114 V HN 0.500 nan 8.190 nan 0.000 0.432 115 V N 3.261 123.325 119.914 0.249 0.000 2.588 115 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 115 V C -0.453 175.811 176.094 0.284 0.000 1.042 115 V CA -0.466 62.008 62.300 0.291 0.000 0.877 115 V CB 1.890 33.904 31.823 0.318 0.000 0.996 115 V HN 0.983 nan 8.190 nan 0.000 0.425 116 C N 5.951 125.429 119.300 0.296 0.000 2.351 116 C HA 0.933 5.392 4.460 -0.000 0.000 0.326 116 C C -0.350 174.823 174.990 0.305 0.000 1.272 116 C CA -0.871 58.267 59.018 0.199 0.000 1.650 116 C CB -0.068 27.831 27.740 0.267 0.000 2.257 116 C HN 0.883 nan 8.230 nan 0.000 0.505 117 F N 0.168 120.225 119.950 0.177 0.000 2.693 117 F HA 0.637 5.164 4.527 -0.000 0.000 0.309 117 F C -1.359 174.414 175.800 -0.045 0.000 1.129 117 F CA -0.865 57.222 58.000 0.145 0.000 0.948 117 F CB 1.083 40.173 39.000 0.150 0.000 1.315 117 F HN 0.325 nan 8.300 nan 0.000 0.447 118 D N 3.321 123.898 120.400 0.294 0.000 2.453 118 D HA 0.391 5.031 4.640 -0.000 0.000 0.238 118 D C -1.750 174.735 176.300 0.308 0.000 1.088 118 D CA -2.658 51.412 54.000 0.117 0.000 0.854 118 D CB 2.120 42.993 40.800 0.122 0.000 1.076 118 D HN 0.303 nan 8.370 nan 0.000 0.533 119 P HA -0.089 nan 4.420 nan 0.000 0.216 119 P C 0.274 177.683 177.300 0.182 0.000 1.150 119 P CA 0.444 63.695 63.100 0.253 0.000 0.837 119 P CB 0.798 32.641 31.700 0.238 0.000 0.786 120 L N 0.152 121.466 121.223 0.152 0.000 2.534 120 L HA 0.409 4.749 4.340 -0.000 0.000 0.259 120 L C -1.233 175.710 176.870 0.122 0.000 1.108 120 L CA -0.978 53.948 54.840 0.143 0.000 0.905 120 L CB 0.841 42.948 42.059 0.080 0.000 1.138 120 L HN -0.309 nan 8.230 nan 0.000 0.475 121 D N 2.685 123.169 120.400 0.141 0.000 2.389 121 D HA 0.513 5.152 4.640 -0.000 0.000 0.247 121 D C 1.283 177.635 176.300 0.087 0.000 1.128 121 D CA 1.508 55.570 54.000 0.104 0.000 0.884 121 D CB 1.052 41.906 40.800 0.090 0.000 1.194 121 D HN 0.833 nan 8.370 nan 0.000 0.441 122 G N 2.370 111.212 108.800 0.070 0.000 2.159 122 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.256 122 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.256 122 G C 1.184 176.119 174.900 0.058 0.000 0.977 122 G CA 0.860 45.995 45.100 0.059 0.000 0.652 122 G HN 0.807 nan 8.290 nan 0.000 0.531 123 S N -0.168 115.568 115.700 0.060 0.000 2.442 123 S HA -0.022 4.448 4.470 -0.000 0.000 0.236 123 S C 2.246 176.870 174.600 0.041 0.000 1.007 123 S CA 1.946 60.174 58.200 0.047 0.000 0.965 123 S CB -0.250 62.975 63.200 0.042 0.000 0.773 123 S HN 0.667 nan 8.310 nan 0.000 0.504 124 S N 2.454 118.181 115.700 0.046 0.000 2.383 124 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 124 S C 1.226 175.853 174.600 0.044 0.000 1.026 124 S CA 0.935 59.162 58.200 0.044 0.000 0.981 124 S CB -0.462 62.770 63.200 0.054 0.000 0.818 124 S HN 0.720 nan 8.310 nan 0.000 0.472 125 N N 0.638 119.366 118.700 0.046 0.000 2.380 125 N HA 0.327 5.067 4.740 -0.000 0.000 0.255 125 N C 0.798 176.329 175.510 0.036 0.000 1.158 125 N CA -0.051 53.024 53.050 0.042 0.000 0.878 125 N CB 0.261 38.775 38.487 0.046 0.000 1.138 125 N HN 0.293 nan 8.380 nan 0.000 0.509 126 I N 0.408 120.999 120.570 0.034 0.000 2.546 126 I HA -0.193 3.977 4.170 -0.000 0.000 0.255 126 I C 1.239 177.372 176.117 0.027 0.000 1.163 126 I CA 1.126 62.444 61.300 0.030 0.000 1.457 126 I CB 0.170 38.186 38.000 0.027 0.000 1.092 126 I HN 0.153 nan 8.210 nan 0.000 0.434 127 D N 0.851 121.267 120.400 0.028 0.000 2.203 127 D HA -0.246 4.394 4.640 -0.000 0.000 0.199 127 D C 2.016 178.330 176.300 0.023 0.000 0.997 127 D CA 1.825 55.841 54.000 0.026 0.000 0.863 127 D CB -0.298 40.519 40.800 0.028 0.000 0.928 127 D HN 0.596 nan 8.370 nan 0.000 0.458 128 C N -0.486 118.828 119.300 0.023 0.000 2.673 128 C HA 0.411 4.871 4.460 -0.000 0.000 0.274 128 C C 1.530 176.531 174.990 0.019 0.000 1.276 128 C CA -0.566 58.465 59.018 0.021 0.000 1.701 128 C CB -1.335 26.418 27.740 0.022 0.000 1.836 128 C HN 0.389 nan 8.230 nan 0.000 0.596 129 L N -0.717 120.518 121.223 0.020 0.000 4.291 129 L HA -0.155 4.185 4.340 -0.000 0.000 0.413 129 L C 0.677 177.562 176.870 0.026 0.000 1.162 129 L CA 0.283 55.136 54.840 0.020 0.000 0.961 129 L CB -2.072 39.996 42.059 0.015 0.000 2.095 129 L HN 0.520 nan 8.230 nan 0.000 0.838 130 V N 0.408 120.338 119.914 0.027 0.000 3.096 130 V HA 0.192 4.312 4.120 -0.000 0.000 0.306 130 V C 1.337 177.453 176.094 0.037 0.000 1.088 130 V CA 0.527 62.843 62.300 0.025 0.000 1.129 130 V CB 1.802 33.636 31.823 0.018 0.000 1.014 130 V HN 0.338 nan 8.190 nan 0.000 0.486 131 S N 3.237 118.959 115.700 0.035 0.000 2.563 131 S HA 0.362 4.832 4.470 -0.000 0.000 0.284 131 S C -0.302 174.340 174.600 0.069 0.000 1.331 131 S CA 0.153 58.386 58.200 0.056 0.000 1.047 131 S CB 0.827 64.047 63.200 0.033 0.000 0.859 131 S HN 1.116 nan 8.310 nan 0.000 0.514 132 V N -0.518 119.477 119.914 0.136 0.000 3.160 132 V HA 1.099 5.219 4.120 -0.000 0.000 0.310 132 V C 0.113 176.375 176.094 0.281 0.000 1.181 132 V CA -0.505 61.897 62.300 0.170 0.000 1.047 132 V CB 1.717 33.639 31.823 0.165 0.000 1.068 132 V HN 1.000 nan 8.190 nan 0.000 0.441 133 G N -0.346 108.609 108.800 0.257 0.000 2.645 133 G HA2 0.652 4.612 3.960 -0.000 0.000 0.292 133 G HA3 0.652 4.612 3.960 -0.000 0.000 0.292 133 G C -1.284 173.768 174.900 0.254 0.000 1.415 133 G CA -0.328 44.881 45.100 0.182 0.000 0.785 133 G HN 0.914 nan 8.290 nan 0.000 0.483 134 T N 0.939 115.611 114.554 0.196 0.000 2.809 134 T HA 0.575 4.924 4.350 -0.000 0.000 0.284 134 T C -0.207 174.661 174.700 0.281 0.000 0.992 134 T CA -0.076 62.180 62.100 0.260 0.000 0.957 134 T CB 0.872 69.903 68.868 0.273 0.000 0.942 134 T HN 0.419 nan 8.240 nan 0.000 0.439 135 I N 4.389 125.129 120.570 0.283 0.000 2.460 135 I HA 0.713 4.883 4.170 -0.000 0.000 0.298 135 I C -0.654 175.684 176.117 0.369 0.000 0.989 135 I CA -1.126 60.322 61.300 0.247 0.000 1.173 135 I CB 1.292 39.392 38.000 0.166 0.000 1.338 135 I HN 0.620 nan 8.210 nan 0.000 0.456 136 F N 2.345 122.390 119.950 0.160 0.000 2.619 136 F HA 0.903 5.430 4.527 -0.000 0.000 0.308 136 F C -0.463 175.374 175.800 0.061 0.000 1.097 136 F CA -0.943 57.150 58.000 0.154 0.000 0.953 136 F CB 1.518 40.566 39.000 0.080 0.000 1.287 136 F HN 0.432 nan 8.300 nan 0.000 0.446 137 G N 2.802 111.717 108.800 0.192 0.000 2.687 137 G HA2 0.667 4.627 3.960 -0.000 0.000 0.301 137 G HA3 0.667 4.627 3.960 -0.000 0.000 0.301 137 G C -1.768 173.103 174.900 -0.049 0.000 1.416 137 G CA -0.924 44.135 45.100 -0.068 0.000 1.005 137 G HN 0.791 nan 8.290 nan 0.000 0.509 138 I N 1.689 122.128 120.570 -0.219 0.000 2.378 138 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 138 I C -0.917 175.028 176.117 -0.286 0.000 0.992 138 I CA -0.822 60.394 61.300 -0.139 0.000 1.154 138 I CB 1.555 39.484 38.000 -0.119 0.000 1.315 138 I HN 0.365 nan 8.210 nan 0.000 0.448 139 Y N 4.042 124.404 120.300 0.104 0.000 2.587 139 Y HA 0.572 5.122 4.550 -0.000 0.000 0.337 139 Y C 0.130 176.177 175.900 0.246 0.000 1.065 139 Y CA -0.886 57.286 58.100 0.120 0.000 1.126 139 Y CB 1.574 40.076 38.460 0.071 0.000 1.279 139 Y HN 0.436 nan 8.280 nan 0.000 0.489 140 R N 1.977 122.696 120.500 0.365 0.000 2.312 140 R HA 0.279 4.619 4.340 -0.000 0.000 0.311 140 R C -0.603 175.755 176.300 0.097 0.000 1.004 140 R CA -0.868 55.343 56.100 0.185 0.000 0.902 140 R CB 0.776 31.148 30.300 0.120 0.000 1.073 140 R HN 0.698 nan 8.270 nan 0.000 0.457 141 K N 3.728 124.136 120.400 0.012 0.000 2.453 141 K HA -0.095 4.225 4.320 -0.000 0.000 0.280 141 K C 0.598 177.192 176.600 -0.011 0.000 1.045 141 K CA 0.442 56.730 56.287 0.002 0.000 1.059 141 K CB 0.706 33.191 32.500 -0.024 0.000 0.901 141 K HN 0.572 nan 8.250 nan 0.000 0.475 142 K N 2.521 122.919 120.400 -0.003 0.000 2.202 142 K HA 0.014 4.334 4.320 -0.000 0.000 0.201 142 K C 0.547 177.138 176.600 -0.014 0.000 1.051 142 K CA 0.164 56.448 56.287 -0.005 0.000 0.977 142 K CB 0.256 32.754 32.500 -0.002 0.000 0.792 142 K HN 0.505 nan 8.250 nan 0.000 0.469 143 S N -0.198 115.490 115.700 -0.020 0.000 2.617 143 S HA 0.060 4.530 4.470 -0.000 0.000 0.269 143 S C 0.733 175.321 174.600 -0.020 0.000 1.292 143 S CA -0.067 58.121 58.200 -0.020 0.000 1.010 143 S CB 1.253 64.439 63.200 -0.023 0.000 0.944 143 S HN 0.425 nan 8.310 nan 0.000 0.536 144 T N -0.285 114.258 114.554 -0.018 0.000 3.085 144 T HA 0.286 4.635 4.350 -0.000 0.000 0.264 144 T C -0.379 174.311 174.700 -0.017 0.000 1.019 144 T CA -0.534 61.556 62.100 -0.018 0.000 0.910 144 T CB -0.258 68.601 68.868 -0.015 0.000 1.059 144 T HN 0.475 nan 8.240 nan 0.000 0.542 145 D N 2.255 122.645 120.400 -0.017 0.000 2.344 145 D HA 0.239 4.879 4.640 -0.000 0.000 0.244 145 D C 0.472 176.762 176.300 -0.016 0.000 1.134 145 D CA -0.443 53.548 54.000 -0.016 0.000 0.930 145 D CB 0.469 41.259 40.800 -0.016 0.000 1.175 145 D HN 0.110 nan 8.370 nan 0.000 0.437 146 E N 1.639 121.830 120.200 -0.016 0.000 2.760 146 E HA -0.036 4.314 4.350 -0.000 0.000 0.268 146 E C -1.965 174.626 176.600 -0.016 0.000 0.935 146 E CA -0.516 55.874 56.400 -0.016 0.000 0.960 146 E CB -0.137 29.553 29.700 -0.016 0.000 0.931 146 E HN 0.257 nan 8.360 nan 0.000 0.483 147 P HA -0.057 nan 4.420 nan 0.000 0.265 147 P C -0.453 176.840 177.300 -0.010 0.000 1.193 147 P CA 0.297 63.389 63.100 -0.012 0.000 0.765 147 P CB 0.714 32.408 31.700 -0.010 0.000 0.823 148 S N 0.577 116.272 115.700 -0.010 0.000 2.672 148 S HA 0.198 4.668 4.470 -0.000 0.000 0.271 148 S C 1.097 175.691 174.600 -0.009 0.000 1.171 148 S CA -0.486 57.708 58.200 -0.009 0.000 0.817 148 S CB 1.135 64.327 63.200 -0.013 0.000 1.150 148 S HN 0.493 nan 8.310 nan 0.000 0.478 149 E N 0.924 121.121 120.200 -0.006 0.000 2.267 149 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 149 E C 1.233 177.814 176.600 -0.031 0.000 0.998 149 E CA 1.188 57.581 56.400 -0.012 0.000 0.830 149 E CB -0.476 29.226 29.700 0.003 0.000 0.751 149 E HN 0.653 nan 8.360 nan 0.000 0.491 150 K N 0.627 121.009 120.400 -0.029 0.000 2.280 150 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 150 K C 1.350 177.916 176.600 -0.056 0.000 1.047 150 K CA 1.311 57.574 56.287 -0.041 0.000 0.942 150 K CB -0.004 32.477 32.500 -0.032 0.000 0.739 150 K HN 0.243 nan 8.250 nan 0.000 0.457 151 D N 0.654 121.026 120.400 -0.046 0.000 2.348 151 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 151 D C 1.328 177.578 176.300 -0.083 0.000 0.970 151 D CA 0.634 54.604 54.000 -0.051 0.000 0.889 151 D CB 0.282 41.069 40.800 -0.020 0.000 0.912 151 D HN 0.239 nan 8.370 nan 0.000 0.524 152 A N 0.111 122.877 122.820 -0.090 0.000 2.267 152 A HA 0.161 4.481 4.320 -0.000 0.000 0.213 152 A C 1.301 178.760 177.584 -0.208 0.000 1.192 152 A CA -0.200 51.763 52.037 -0.125 0.000 0.851 152 A CB 0.030 18.994 19.000 -0.060 0.000 0.881 152 A HN 0.115 nan 8.150 nan 0.000 0.494 153 L N 1.577 122.695 121.223 -0.175 0.000 2.648 153 L HA 0.188 4.528 4.340 -0.000 0.000 0.238 153 L C -0.310 176.435 176.870 -0.209 0.000 1.316 153 L CA -0.051 54.688 54.840 -0.169 0.000 1.241 153 L CB -0.431 41.565 42.059 -0.105 0.000 1.499 153 L HN 0.431 nan 8.230 nan 0.000 0.411 154 Q N 1.868 121.450 119.800 -0.365 0.000 2.306 154 Q HA 0.487 4.827 4.340 -0.000 0.000 0.265 154 Q C -2.402 173.431 176.000 -0.279 0.000 1.022 154 Q CA -2.127 53.462 55.803 -0.357 0.000 0.853 154 Q CB 2.228 30.639 28.738 -0.546 0.000 1.327 154 Q HN 0.074 nan 8.270 nan 0.000 0.449 155 P HA -0.030 nan 4.420 nan 0.000 0.275 155 P C 0.487 177.877 177.300 0.151 0.000 1.227 155 P CA 0.136 63.243 63.100 0.012 0.000 0.781 155 P CB 0.849 32.566 31.700 0.027 0.000 0.906 156 G N 3.136 112.057 108.800 0.202 0.000 2.562 156 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.223 156 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.223 156 G C 1.614 176.681 174.900 0.278 0.000 1.102 156 G CA 0.567 45.846 45.100 0.298 0.000 0.742 156 G HN 0.441 nan 8.290 nan 0.000 0.587 157 R N 0.874 121.501 120.500 0.212 0.000 2.249 157 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 157 R C 1.615 178.044 176.300 0.215 0.000 1.121 157 R CA 1.185 57.399 56.100 0.191 0.000 0.997 157 R CB -0.318 30.057 30.300 0.125 0.000 0.867 157 R HN 0.314 nan 8.270 nan 0.000 0.465 158 N N -0.225 118.640 118.700 0.275 0.000 2.398 158 N HA 0.025 4.765 4.740 -0.000 0.000 0.188 158 N C -0.223 175.439 175.510 0.253 0.000 1.122 158 N CA 0.107 53.329 53.050 0.287 0.000 0.866 158 N CB 0.079 38.743 38.487 0.295 0.000 0.970 158 N HN 0.199 nan 8.380 nan 0.000 0.462 159 L N 0.769 122.006 121.223 0.023 0.000 2.559 159 L HA -0.046 4.294 4.340 -0.000 0.000 0.282 159 L C 1.429 178.099 176.870 -0.332 0.000 1.232 159 L CA -0.116 54.400 54.840 -0.541 0.000 0.885 159 L CB 0.831 42.323 42.059 -0.946 0.000 1.131 159 L HN -0.088 nan 8.230 nan 0.000 0.498 160 V N 2.811 122.545 119.914 -0.300 0.000 3.125 160 V HA 0.258 4.378 4.120 -0.000 0.000 0.249 160 V C 0.642 176.634 176.094 -0.170 0.000 1.113 160 V CA 1.084 63.318 62.300 -0.109 0.000 1.106 160 V CB 0.273 32.103 31.823 0.011 0.000 0.768 160 V HN 0.882 nan 8.190 nan 0.000 0.468 161 A N -0.916 121.687 122.820 -0.362 0.000 2.597 161 A HA 0.903 5.223 4.320 -0.000 0.000 0.292 161 A C -1.102 176.248 177.584 -0.391 0.000 1.057 161 A CA 0.152 52.034 52.037 -0.259 0.000 0.674 161 A CB 1.332 20.283 19.000 -0.080 0.000 1.278 161 A HN 0.937 nan 8.150 nan 0.000 0.416 162 A N -0.534 122.114 122.820 -0.287 0.000 2.567 162 A HA 1.062 5.382 4.320 -0.000 0.000 0.291 162 A C -0.074 177.186 177.584 -0.539 0.000 1.048 162 A CA 0.303 52.075 52.037 -0.442 0.000 0.661 162 A CB 0.638 19.360 19.000 -0.463 0.000 1.288 162 A HN 2.893 nan 8.150 nan 0.000 0.424 163 G N -1.160 106.983 108.800 -1.096 0.000 2.323 163 G HA2 0.692 4.652 3.960 -0.000 0.000 0.291 163 G HA3 0.692 4.652 3.960 -0.000 0.000 0.291 163 G C -1.400 172.962 174.900 -0.897 0.000 1.278 163 G CA 0.476 45.069 45.100 -0.845 0.000 0.860 163 G HN 2.297 nan 8.290 nan 0.000 0.504 164 Y N -2.557 117.512 120.300 -0.386 0.000 2.670 164 Y HA 0.871 5.421 4.550 -0.000 0.000 0.334 164 Y C -0.266 175.606 175.900 -0.046 0.000 1.185 164 Y CA -1.358 56.662 58.100 -0.135 0.000 1.053 164 Y CB 1.330 39.705 38.460 -0.142 0.000 1.298 164 Y HN 1.420 nan 8.280 nan 0.000 0.459 165 A N 2.018 124.893 122.820 0.092 0.000 2.304 165 A HA 0.674 4.994 4.320 -0.000 0.000 0.314 165 A C -1.979 175.399 177.584 -0.343 0.000 1.187 165 A CA -0.645 51.276 52.037 -0.193 0.000 0.810 165 A CB 1.100 19.942 19.000 -0.263 0.000 1.183 165 A HN 0.796 nan 8.150 nan 0.000 0.487 166 L N 3.022 124.060 121.223 -0.309 0.000 2.272 166 L HA 0.593 4.933 4.340 -0.000 0.000 0.289 166 L C -1.474 175.182 176.870 -0.356 0.000 1.032 166 L CA -0.319 54.352 54.840 -0.282 0.000 0.810 166 L CB 0.435 42.379 42.059 -0.192 0.000 1.205 166 L HN 0.571 nan 8.230 nan 0.000 0.422 167 Y N 5.457 125.782 120.300 0.041 0.000 2.888 167 Y HA 0.593 5.143 4.550 -0.000 0.000 0.341 167 Y C 0.940 176.851 175.900 0.019 0.000 1.241 167 Y CA -0.186 57.935 58.100 0.034 0.000 1.440 167 Y CB 0.378 38.859 38.460 0.036 0.000 1.517 167 Y HN 0.726 nan 8.280 nan 0.000 0.518 168 G N 0.192 109.050 108.800 0.097 0.000 3.271 168 G HA2 0.136 4.096 3.960 -0.000 0.000 0.174 168 G HA3 0.136 4.096 3.960 -0.000 0.000 0.174 168 G C 1.086 176.026 174.900 0.067 0.000 1.385 168 G CA 0.028 45.170 45.100 0.070 0.000 0.979 168 G HN 0.364 nan 8.290 nan 0.000 0.610 169 S N -0.359 115.372 115.700 0.051 0.000 2.400 169 S HA 0.267 4.737 4.470 -0.000 0.000 0.232 169 S C 1.005 175.631 174.600 0.043 0.000 1.025 169 S CA 1.232 59.458 58.200 0.043 0.000 0.993 169 S CB -0.346 62.878 63.200 0.040 0.000 0.808 169 S HN 1.293 nan 8.310 nan 0.000 0.478 170 A N 0.277 123.124 122.820 0.044 0.000 2.527 170 A HA 0.695 5.015 4.320 -0.000 0.000 0.293 170 A C -0.539 177.077 177.584 0.053 0.000 1.117 170 A CA -0.735 51.328 52.037 0.043 0.000 0.723 170 A CB 1.175 20.193 19.000 0.031 0.000 1.313 170 A HN 0.120 nan 8.150 nan 0.000 0.411 171 T N 1.794 116.389 114.554 0.069 0.000 2.767 171 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 171 T C -0.275 174.482 174.700 0.094 0.000 0.963 171 T CA 0.166 62.321 62.100 0.093 0.000 1.019 171 T CB 0.298 69.275 68.868 0.182 0.000 0.923 171 T HN 0.632 nan 8.240 nan 0.000 0.468 172 M N 4.435 124.045 119.600 0.017 0.000 2.457 172 M HA 0.698 5.178 4.480 -0.000 0.000 0.300 172 M C -2.011 174.247 176.300 -0.070 0.000 1.141 172 M CA -1.144 54.172 55.300 0.026 0.000 0.901 172 M CB 1.893 34.438 32.600 -0.091 0.000 1.687 172 M HN 0.548 nan 8.290 nan 0.000 0.449 173 L N 5.338 126.525 121.223 -0.060 0.000 2.319 173 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 173 L C -1.705 175.041 176.870 -0.206 0.000 1.005 173 L CA -0.503 54.187 54.840 -0.251 0.000 0.828 173 L CB 1.728 43.432 42.059 -0.590 0.000 1.227 173 L HN 0.576 nan 8.230 nan 0.000 0.415 174 V N 6.189 125.819 119.914 -0.472 0.000 2.350 174 V HA 0.381 4.501 4.120 -0.000 0.000 0.276 174 V C -0.330 175.576 176.094 -0.313 0.000 1.028 174 V CA -0.463 61.561 62.300 -0.461 0.000 0.860 174 V CB 1.355 32.649 31.823 -0.880 0.000 0.990 174 V HN 0.612 nan 8.190 nan 0.000 0.453 175 L N 5.748 126.934 121.223 -0.061 0.000 2.325 175 L HA 0.891 5.230 4.340 -0.000 0.000 0.281 175 L C 0.060 176.968 176.870 0.063 0.000 1.004 175 L CA -0.261 54.604 54.840 0.042 0.000 0.823 175 L CB 1.290 43.439 42.059 0.150 0.000 1.236 175 L HN 0.679 nan 8.230 nan 0.000 0.415 176 A N 6.684 129.547 122.820 0.072 0.000 2.318 176 A HA 0.893 5.213 4.320 -0.000 0.000 0.317 176 A C -0.619 177.146 177.584 0.301 0.000 1.159 176 A CA -0.554 51.579 52.037 0.161 0.000 0.799 176 A CB 0.865 19.969 19.000 0.174 0.000 1.194 176 A HN 0.809 nan 8.150 nan 0.000 0.479 177 M N 0.497 120.259 119.600 0.269 0.000 2.744 177 M HA 0.247 4.727 4.480 -0.000 0.000 0.283 177 M C 0.614 177.044 176.300 0.218 0.000 1.275 177 M CA -0.540 54.923 55.300 0.272 0.000 0.796 177 M CB 1.679 34.388 32.600 0.182 0.000 1.739 177 M HN 0.876 nan 8.290 nan 0.000 0.454 178 D N 0.478 120.994 120.400 0.192 0.000 2.190 178 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 178 D C 1.661 178.000 176.300 0.066 0.000 0.992 178 D CA 2.097 56.168 54.000 0.119 0.000 0.854 178 D CB 0.179 41.042 40.800 0.104 0.000 0.936 178 D HN 0.675 nan 8.370 nan 0.000 0.462 179 C N -1.454 117.894 119.300 0.080 0.000 2.576 179 C HA 0.682 5.142 4.460 -0.000 0.000 0.267 179 C C 1.319 176.352 174.990 0.071 0.000 1.364 179 C CA -0.005 59.055 59.018 0.070 0.000 1.723 179 C CB -1.210 26.578 27.740 0.080 0.000 1.778 179 C HN 0.483 nan 8.230 nan 0.000 0.572 180 G N -0.430 108.407 108.800 0.061 0.000 2.331 180 G HA2 0.291 4.251 3.960 -0.000 0.000 0.402 180 G HA3 0.291 4.251 3.960 -0.000 0.000 0.402 180 G C -1.359 173.566 174.900 0.042 0.000 1.275 180 G CA -0.174 44.944 45.100 0.031 0.000 1.003 180 G HN 0.665 nan 8.290 nan 0.000 0.500 181 V N 0.904 120.818 119.914 -0.002 0.000 2.459 181 V HA 0.675 4.795 4.120 -0.000 0.000 0.295 181 V C -0.066 175.976 176.094 -0.087 0.000 1.029 181 V CA -0.773 61.513 62.300 -0.025 0.000 0.874 181 V CB 1.570 33.366 31.823 -0.044 0.000 0.985 181 V HN 0.733 nan 8.190 nan 0.000 0.438 182 N N 2.237 120.855 118.700 -0.136 0.000 2.249 182 N HA 0.630 5.370 4.740 -0.000 0.000 0.296 182 N C -1.324 173.921 175.510 -0.441 0.000 1.051 182 N CA -0.465 52.363 53.050 -0.369 0.000 0.815 182 N CB 1.908 40.020 38.487 -0.624 0.000 1.487 182 N HN 0.608 nan 8.380 nan 0.000 0.475 183 C N 1.918 120.876 119.300 -0.571 0.000 2.329 183 C HA 0.579 5.039 4.460 -0.000 0.000 0.329 183 C C -0.923 173.695 174.990 -0.619 0.000 1.275 183 C CA -0.785 57.986 59.018 -0.412 0.000 1.726 183 C CB -1.103 26.520 27.740 -0.195 0.000 2.291 183 C HN 0.590 nan 8.230 nan 0.000 0.514 184 F N 2.736 122.607 119.950 -0.131 0.000 2.507 184 F HA 0.600 5.127 4.527 -0.000 0.000 0.325 184 F C 0.157 176.023 175.800 0.110 0.000 1.116 184 F CA -0.899 57.088 58.000 -0.022 0.000 0.930 184 F CB 1.244 40.225 39.000 -0.031 0.000 1.146 184 F HN 0.370 nan 8.300 nan 0.000 0.447 185 M N 3.842 123.594 119.600 0.254 0.000 2.264 185 M HA 0.480 4.960 4.480 -0.000 0.000 0.352 185 M C -1.299 175.103 176.300 0.170 0.000 1.173 185 M CA -0.859 54.549 55.300 0.179 0.000 1.075 185 M CB 1.116 33.759 32.600 0.071 0.000 1.621 185 M HN 0.541 nan 8.290 nan 0.000 0.457 186 L N 5.227 126.481 121.223 0.052 0.000 2.278 186 L HA 0.330 4.670 4.340 -0.000 0.000 0.287 186 L C -0.729 176.037 176.870 -0.174 0.000 1.072 186 L CA 0.346 55.003 54.840 -0.305 0.000 0.819 186 L CB 0.216 41.994 42.059 -0.469 0.000 1.176 186 L HN 0.616 nan 8.230 nan 0.000 0.435 187 D N 7.697 127.997 120.400 -0.168 0.000 2.393 187 D HA 0.196 4.836 4.640 -0.000 0.000 0.232 187 D C -1.680 174.550 176.300 -0.118 0.000 1.192 187 D CA -1.892 52.050 54.000 -0.098 0.000 0.882 187 D CB 1.529 42.292 40.800 -0.062 0.000 1.038 187 D HN 0.425 nan 8.370 nan 0.000 0.499 188 P HA -0.162 nan 4.420 nan 0.000 0.219 188 P C 1.110 178.371 177.300 -0.065 0.000 1.146 188 P CA 0.687 63.737 63.100 -0.083 0.000 0.808 188 P CB 0.288 31.955 31.700 -0.054 0.000 0.779 189 A N 0.825 123.614 122.820 -0.052 0.000 1.940 189 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 189 A C 2.101 179.660 177.584 -0.042 0.000 1.176 189 A CA 1.923 53.936 52.037 -0.039 0.000 0.631 189 A CB -1.199 17.783 19.000 -0.029 0.000 0.814 189 A HN 0.433 nan 8.150 nan 0.000 0.446 190 I N -5.858 114.680 120.570 -0.054 0.000 4.225 190 I HA 0.496 4.666 4.170 -0.000 0.000 0.327 190 I C 0.932 177.005 176.117 -0.073 0.000 1.422 190 I CA 0.210 61.480 61.300 -0.052 0.000 1.150 190 I CB -0.084 37.894 38.000 -0.038 0.000 1.192 190 I HN 0.301 nan 8.210 nan 0.000 0.440 191 G N 2.388 111.123 108.800 -0.108 0.000 2.366 191 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.299 191 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.299 191 G C -0.336 174.461 174.900 -0.173 0.000 1.020 191 G CA 0.866 45.874 45.100 -0.154 0.000 1.026 191 G HN 0.672 nan 8.290 nan 0.000 0.512 192 E N -0.974 119.113 120.200 -0.189 0.000 2.272 192 E HA 0.684 5.033 4.350 -0.000 0.000 0.269 192 E C -0.631 175.872 176.600 -0.163 0.000 0.877 192 E CA -1.116 55.211 56.400 -0.122 0.000 0.755 192 E CB 0.637 30.316 29.700 -0.034 0.000 1.192 192 E HN 0.061 nan 8.360 nan 0.000 0.422 193 F N 4.512 124.462 119.950 0.000 0.000 2.413 193 F HA 0.303 4.830 4.527 -0.000 0.000 0.359 193 F C 0.004 175.884 175.800 0.134 0.000 1.122 193 F CA -0.508 57.514 58.000 0.037 0.000 1.160 193 F CB 0.454 39.413 39.000 -0.068 0.000 1.146 193 F HN 0.316 nan 8.300 nan 0.000 0.514 194 I N 5.432 126.175 120.570 0.288 0.000 2.342 194 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 194 I C -0.074 176.161 176.117 0.196 0.000 1.010 194 I CA -0.961 60.468 61.300 0.216 0.000 1.308 194 I CB 1.061 39.117 38.000 0.094 0.000 1.400 194 I HN 0.303 nan 8.210 nan 0.000 0.488 195 L N 8.950 130.255 121.223 0.135 0.000 2.562 195 L HA 0.053 4.393 4.340 -0.000 0.000 0.271 195 L C 0.807 177.548 176.870 -0.215 0.000 1.167 195 L CA 0.615 55.291 54.840 -0.274 0.000 0.917 195 L CB 0.555 42.452 42.059 -0.271 0.000 1.187 195 L HN 0.529 nan 8.230 nan 0.000 0.482 196 V N -0.018 119.735 119.914 -0.268 0.000 3.432 196 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 196 V C -0.144 175.843 176.094 -0.179 0.000 1.464 196 V CA -0.031 62.173 62.300 -0.159 0.000 1.046 196 V CB 0.240 32.010 31.823 -0.088 0.000 0.887 196 V HN 0.746 nan 8.190 nan 0.000 0.441 197 D N 1.489 121.724 120.400 -0.275 0.000 2.470 197 D HA 0.319 4.959 4.640 -0.000 0.000 0.233 197 D C -1.138 174.993 176.300 -0.282 0.000 1.372 197 D CA -0.145 53.720 54.000 -0.225 0.000 0.994 197 D CB 2.411 43.102 40.800 -0.181 0.000 1.377 197 D HN 0.297 nan 8.370 nan 0.000 0.586 198 K N 1.260 121.538 120.400 -0.204 0.000 2.143 198 K HA 0.149 4.469 4.320 -0.000 0.000 0.272 198 K C -0.154 176.379 176.600 -0.111 0.000 1.001 198 K CA -0.292 55.889 56.287 -0.178 0.000 0.915 198 K CB 0.923 33.358 32.500 -0.109 0.000 1.047 198 K HN 0.298 nan 8.250 nan 0.000 0.458 199 D N 1.907 122.256 120.400 -0.085 0.000 2.755 199 D HA -0.168 4.472 4.640 -0.000 0.000 0.227 199 D C -0.817 175.450 176.300 -0.054 0.000 1.211 199 D CA 0.348 54.323 54.000 -0.043 0.000 0.663 199 D CB -0.585 40.208 40.800 -0.011 0.000 0.983 199 D HN 0.151 nan 8.370 nan 0.000 0.407 200 V N 1.930 121.799 119.914 -0.075 0.000 2.763 200 V HA 0.137 4.257 4.120 -0.000 0.000 0.306 200 V C 0.941 177.005 176.094 -0.050 0.000 1.059 200 V CA 0.418 62.676 62.300 -0.070 0.000 1.138 200 V CB 1.287 33.060 31.823 -0.083 0.000 0.940 200 V HN 0.203 nan 8.190 nan 0.000 0.489 201 K N 4.213 124.587 120.400 -0.044 0.000 2.507 201 K HA 0.507 4.827 4.320 -0.000 0.000 0.251 201 K C -0.555 176.028 176.600 -0.028 0.000 0.943 201 K CA -0.673 55.595 56.287 -0.032 0.000 0.794 201 K CB 2.680 35.166 32.500 -0.024 0.000 1.188 201 K HN 0.619 nan 8.250 nan 0.000 0.428 202 I N 1.985 122.543 120.570 -0.021 0.000 2.779 202 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 202 I C 0.381 176.500 176.117 0.004 0.000 1.134 202 I CA -0.037 61.256 61.300 -0.011 0.000 1.398 202 I CB 0.613 38.613 38.000 -0.000 0.000 1.404 202 I HN 0.355 nan 8.210 nan 0.000 0.587 203 K N 5.633 126.041 120.400 0.014 0.000 2.414 203 K HA -0.039 4.281 4.320 -0.000 0.000 0.272 203 K C 0.851 177.471 176.600 0.034 0.000 0.993 203 K CA -0.000 56.301 56.287 0.023 0.000 0.964 203 K CB 0.631 33.150 32.500 0.031 0.000 0.925 203 K HN 0.510 nan 8.250 nan 0.000 0.487 204 K N 1.879 122.299 120.400 0.032 0.000 2.147 204 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 204 K C 0.192 176.829 176.600 0.062 0.000 1.049 204 K CA 1.554 57.865 56.287 0.041 0.000 0.936 204 K CB 0.236 32.757 32.500 0.034 0.000 0.722 204 K HN 0.390 nan 8.250 nan 0.000 0.446 205 K N -0.865 119.573 120.400 0.064 0.000 2.523 205 K HA 0.311 4.631 4.320 -0.000 0.000 0.257 205 K C -1.034 175.607 176.600 0.068 0.000 0.932 205 K CA -0.674 55.669 56.287 0.094 0.000 0.812 205 K CB 1.998 34.557 32.500 0.099 0.000 1.326 205 K HN 0.136 nan 8.250 nan 0.000 0.433 206 G N 1.447 110.304 108.800 0.095 0.000 3.075 206 G HA2 0.417 4.377 3.960 -0.000 0.000 0.253 206 G HA3 0.417 4.377 3.960 -0.000 0.000 0.253 206 G C -0.616 174.130 174.900 -0.257 0.000 1.353 206 G CA -0.537 44.566 45.100 0.004 0.000 1.051 206 G HN 0.574 nan 8.290 nan 0.000 0.553 207 K N -0.661 119.506 120.400 -0.388 0.000 2.564 207 K HA 0.305 4.625 4.320 -0.000 0.000 0.201 207 K C -0.651 175.684 176.600 -0.442 0.000 1.086 207 K CA -0.115 55.644 56.287 -0.879 0.000 1.062 207 K CB 0.883 33.090 32.500 -0.489 0.000 0.849 207 K HN 0.144 nan 8.250 nan 0.000 0.529 208 I N 1.615 122.185 120.570 -0.000 0.000 2.545 208 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 208 I C -0.692 175.688 176.117 0.439 0.000 1.040 208 I CA -1.213 60.213 61.300 0.210 0.000 1.068 208 I CB 1.165 39.221 38.000 0.093 0.000 1.251 208 I HN 0.044 nan 8.210 nan 0.000 0.424 209 Y N 2.723 123.198 120.300 0.291 0.000 2.446 209 Y HA 0.786 5.336 4.550 -0.000 0.000 0.345 209 Y C -0.409 175.603 175.900 0.186 0.000 0.984 209 Y CA -1.276 56.962 58.100 0.230 0.000 1.058 209 Y CB 1.791 40.338 38.460 0.145 0.000 1.220 209 Y HN 0.489 nan 8.280 nan 0.000 0.455 210 S N 6.063 121.866 115.700 0.172 0.000 2.647 210 S HA 0.844 5.314 4.470 -0.000 0.000 0.300 210 S C -1.397 173.266 174.600 0.105 0.000 1.129 210 S CA -0.575 57.726 58.200 0.169 0.000 1.029 210 S CB 0.231 63.667 63.200 0.393 0.000 1.007 210 S HN 1.232 nan 8.310 nan 0.000 0.484 211 L N 2.414 123.581 121.223 -0.093 0.000 2.789 211 L HA 0.618 4.958 4.340 -0.000 0.000 0.258 211 L C -1.440 174.887 176.870 -0.905 0.000 0.966 211 L CA -1.057 53.470 54.840 -0.522 0.000 0.916 211 L CB 1.444 43.325 42.059 -0.297 0.000 1.475 211 L HN 0.531 nan 8.230 nan 0.000 0.418 212 N N 1.699 119.696 118.700 -1.172 0.000 2.400 212 N HA 0.103 4.843 4.740 -0.000 0.000 0.267 212 N C 0.319 175.700 175.510 -0.216 0.000 1.208 212 N CA 0.269 52.868 53.050 -0.752 0.000 0.951 212 N CB 0.608 38.811 38.487 -0.473 0.000 1.227 212 N HN 0.821 nan 8.380 nan 0.000 0.488 213 E N 1.534 121.651 120.200 -0.137 0.000 2.516 213 E HA -0.028 4.322 4.350 -0.000 0.000 0.199 213 E C 1.444 177.930 176.600 -0.190 0.000 1.069 213 E CA 0.133 56.521 56.400 -0.021 0.000 0.876 213 E CB 0.163 29.910 29.700 0.078 0.000 0.843 213 E HN 0.714 nan 8.360 nan 0.000 0.530 214 G N 0.452 109.083 108.800 -0.281 0.000 2.443 214 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 214 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 214 G C 0.861 175.497 174.900 -0.441 0.000 1.131 214 G CA 0.328 45.226 45.100 -0.337 0.000 0.775 214 G HN 0.269 nan 8.290 nan 0.000 0.547 215 Y N 1.061 121.078 120.300 -0.472 0.000 2.502 215 Y HA 0.369 4.918 4.550 -0.000 0.000 0.295 215 Y C 2.632 177.877 175.900 -1.092 0.000 1.193 215 Y CA -0.459 57.236 58.100 -0.675 0.000 1.295 215 Y CB -0.261 37.775 38.460 -0.705 0.000 1.059 215 Y HN 0.241 nan 8.280 nan 0.000 0.514 216 A N 0.842 123.200 122.820 -0.770 0.000 1.940 216 A HA -0.349 3.971 4.320 -0.000 0.000 0.221 216 A C 2.370 179.792 177.584 -0.269 0.000 1.190 216 A CA 2.236 53.959 52.037 -0.523 0.000 0.647 216 A CB -0.611 18.298 19.000 -0.152 0.000 0.821 216 A HN 0.468 nan 8.150 nan 0.000 0.457 217 K N -1.065 119.220 120.400 -0.192 0.000 2.152 217 K HA -0.205 4.114 4.320 -0.000 0.000 0.206 217 K C 0.383 176.950 176.600 -0.054 0.000 1.048 217 K CA 1.795 58.030 56.287 -0.086 0.000 0.933 217 K CB -0.154 32.306 32.500 -0.068 0.000 0.721 217 K HN 0.425 nan 8.250 nan 0.000 0.447 218 D N -0.459 119.887 120.400 -0.091 0.000 2.369 218 D HA 0.044 4.684 4.640 -0.000 0.000 0.211 218 D C -0.183 176.176 176.300 0.098 0.000 1.077 218 D CA -0.038 53.960 54.000 -0.002 0.000 0.842 218 D CB 0.106 40.919 40.800 0.021 0.000 0.947 218 D HN -0.021 nan 8.370 nan 0.000 0.509 219 F N 2.238 122.206 119.950 0.030 0.000 2.545 219 F HA 0.064 4.591 4.527 -0.000 0.000 0.348 219 F C 1.256 177.057 175.800 0.001 0.000 1.163 219 F CA -1.384 56.623 58.000 0.011 0.000 1.331 219 F CB 0.161 39.170 39.000 0.016 0.000 1.138 219 F HN -0.099 nan 8.300 nan 0.000 0.602 220 D N 3.523 124.048 120.400 0.208 0.000 2.345 220 D HA 0.154 4.794 4.640 -0.000 0.000 0.247 220 D C -1.865 174.437 176.300 0.003 0.000 1.108 220 D CA -1.579 52.470 54.000 0.081 0.000 0.894 220 D CB 0.768 41.614 40.800 0.078 0.000 1.203 220 D HN 0.158 nan 8.370 nan 0.000 0.430 221 P HA -0.331 nan 4.420 nan 0.000 0.218 221 P C 1.165 178.199 177.300 -0.443 0.000 1.152 221 P CA 2.133 65.079 63.100 -0.257 0.000 0.857 221 P CB -0.034 31.469 31.700 -0.328 0.000 0.787 222 A N -0.177 122.376 122.820 -0.445 0.000 1.877 222 A HA -0.125 4.194 4.320 -0.000 0.000 0.216 222 A C 2.564 180.155 177.584 0.013 0.000 1.186 222 A CA 2.049 53.922 52.037 -0.274 0.000 0.620 222 A CB -1.608 17.335 19.000 -0.094 0.000 0.822 222 A HN 0.094 nan 8.150 nan 0.000 0.443 223 V N -0.298 119.655 119.914 0.065 0.000 2.343 223 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 223 V C 2.756 178.849 176.094 -0.001 0.000 1.051 223 V CA 2.495 64.811 62.300 0.026 0.000 1.036 223 V CB -1.266 30.340 31.823 -0.362 0.000 0.654 223 V HN 0.614 nan 8.190 nan 0.000 0.451 224 T N -0.688 113.874 114.554 0.014 0.000 2.684 224 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 224 T C 1.890 176.616 174.700 0.043 0.000 1.036 224 T CA 1.959 64.103 62.100 0.074 0.000 1.148 224 T CB -0.221 68.694 68.868 0.077 0.000 0.863 224 T HN 0.610 nan 8.240 nan 0.000 0.436 225 E N -0.497 119.716 120.200 0.023 0.000 2.047 225 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 225 E C 2.039 178.672 176.600 0.056 0.000 0.987 225 E CA 0.920 57.350 56.400 0.050 0.000 0.799 225 E CB -0.193 29.571 29.700 0.106 0.000 0.752 225 E HN 0.590 nan 8.360 nan 0.000 0.449 226 Y N 1.271 121.568 120.300 -0.006 0.000 2.097 226 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 226 Y C 2.079 177.906 175.900 -0.123 0.000 1.152 226 Y CA 1.616 59.707 58.100 -0.014 0.000 1.136 226 Y CB -0.263 38.276 38.460 0.131 0.000 0.975 226 Y HN 0.086 nan 8.280 nan 0.000 0.498 227 I N 0.533 121.005 120.570 -0.164 0.000 2.208 227 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 227 I C 2.355 178.270 176.117 -0.337 0.000 1.097 227 I CA 1.432 62.514 61.300 -0.364 0.000 1.363 227 I CB -1.482 36.437 38.000 -0.135 0.000 1.051 227 I HN 0.397 nan 8.210 nan 0.000 0.413 228 Q N 0.602 120.328 119.800 -0.123 0.000 2.135 228 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 228 Q C 2.339 178.328 176.000 -0.018 0.000 0.981 228 Q CA 1.405 57.222 55.803 0.024 0.000 0.856 228 Q CB -0.249 28.515 28.738 0.045 0.000 0.902 228 Q HN 0.552 nan 8.270 nan 0.000 0.425 229 R N -0.022 120.369 120.500 -0.182 0.000 2.235 229 R HA -0.065 4.275 4.340 -0.000 0.000 0.213 229 R C 1.923 178.009 176.300 -0.357 0.000 1.059 229 R CA 0.642 56.614 56.100 -0.213 0.000 0.997 229 R CB 0.087 30.244 30.300 -0.238 0.000 0.884 229 R HN -0.056 nan 8.270 nan 0.000 0.462 230 K N 0.804 120.863 120.400 -0.568 0.000 2.186 230 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 230 K C 1.569 177.934 176.600 -0.392 0.000 1.052 230 K CA 1.182 57.066 56.287 -0.671 0.000 0.965 230 K CB 0.273 32.139 32.500 -1.057 0.000 0.746 230 K HN 0.041 nan 8.250 nan 0.000 0.457 231 K N -1.084 119.081 120.400 -0.392 0.000 2.262 231 K HA 0.126 4.445 4.320 -0.000 0.000 0.200 231 K C -0.309 175.821 176.600 -0.784 0.000 1.049 231 K CA 0.547 56.525 56.287 -0.515 0.000 0.979 231 K CB 0.355 32.520 32.500 -0.559 0.000 0.773 231 K HN -0.021 nan 8.250 nan 0.000 0.474 232 F N 1.340 121.234 119.950 -0.093 0.000 2.622 232 F HA 0.292 4.819 4.527 0.000 0.000 0.338 232 F C -2.598 173.162 175.800 -0.067 0.000 1.334 232 F CA -2.736 55.229 58.000 -0.058 0.000 1.179 232 F CB 0.860 39.830 39.000 -0.050 0.000 1.471 232 F HN -0.299 nan 8.300 nan 0.000 0.576 233 P HA -0.021 nan 4.420 nan 0.000 0.258 233 P C -1.970 175.355 177.300 0.042 0.000 1.172 233 P CA -0.564 62.543 63.100 0.012 0.000 0.762 233 P CB 0.471 32.184 31.700 0.022 0.000 0.764 234 P HA -0.148 nan 4.420 nan 0.000 0.222 234 P C 0.650 177.965 177.300 0.025 0.000 1.147 234 P CA 1.362 64.478 63.100 0.027 0.000 0.790 234 P CB -0.077 31.630 31.700 0.011 0.000 0.780 235 D N -1.921 118.494 120.400 0.025 0.000 2.395 235 D HA -0.011 4.629 4.640 -0.000 0.000 0.226 235 D C 0.035 176.353 176.300 0.029 0.000 1.146 235 D CA -0.350 53.665 54.000 0.025 0.000 0.830 235 D CB -1.133 39.683 40.800 0.026 0.000 0.958 235 D HN -0.035 nan 8.370 nan 0.000 0.501 236 N N 0.592 119.313 118.700 0.035 0.000 2.661 236 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 236 N C 0.119 175.648 175.510 0.031 0.000 1.142 236 N CA 1.152 54.223 53.050 0.035 0.000 0.727 236 N CB -1.553 36.952 38.487 0.030 0.000 1.099 236 N HN 0.620 nan 8.380 nan 0.000 0.558 237 S N -0.665 115.057 115.700 0.036 0.000 2.633 237 S HA 0.578 5.048 4.470 -0.000 0.000 0.257 237 S C 0.695 175.318 174.600 0.038 0.000 1.265 237 S CA -0.197 58.027 58.200 0.040 0.000 0.980 237 S CB 1.362 64.598 63.200 0.061 0.000 1.017 237 S HN 0.408 nan 8.310 nan 0.000 0.577 238 A N 1.428 124.269 122.820 0.036 0.000 2.409 238 A HA 0.575 4.895 4.320 -0.000 0.000 0.262 238 A C -2.352 175.269 177.584 0.062 0.000 1.113 238 A CA -1.490 50.562 52.037 0.025 0.000 0.790 238 A CB -0.961 18.038 19.000 -0.001 0.000 1.046 238 A HN 0.672 nan 8.150 nan 0.000 0.496 239 P HA 0.131 nan 4.420 nan 0.000 0.269 239 P C -0.671 176.732 177.300 0.173 0.000 1.209 239 P CA 0.209 63.344 63.100 0.059 0.000 0.776 239 P CB 0.156 31.820 31.700 -0.060 0.000 0.876 240 Y N 0.816 121.114 120.300 -0.005 0.000 2.457 240 Y HA 0.354 4.904 4.550 0.000 0.000 0.341 240 Y C 1.666 177.652 175.900 0.143 0.000 1.240 240 Y CA 0.309 58.464 58.100 0.091 0.000 1.437 240 Y CB -0.144 38.424 38.460 0.181 0.000 1.328 240 Y HN 0.382 nan 8.280 nan 0.000 0.588 241 G N 0.373 109.281 108.800 0.180 0.000 2.476 241 G HA2 0.556 4.516 3.960 -0.000 0.000 0.286 241 G HA3 0.556 4.516 3.960 -0.000 0.000 0.286 241 G C -1.181 173.719 174.900 0.000 0.000 1.177 241 G CA -0.355 44.789 45.100 0.074 0.000 0.870 241 G HN 0.803 nan 8.290 nan 0.000 0.528 242 A N 1.516 124.257 122.820 -0.132 0.000 2.337 242 A HA 0.911 5.231 4.320 -0.000 0.000 0.329 242 A C -0.112 177.358 177.584 -0.190 0.000 1.146 242 A CA -0.753 51.034 52.037 -0.416 0.000 0.800 242 A CB 1.301 20.017 19.000 -0.474 0.000 1.220 242 A HN 0.552 nan 8.150 nan 0.000 0.472 243 R N 0.531 120.938 120.500 -0.155 0.000 2.566 243 R HA 0.401 4.741 4.340 -0.000 0.000 0.271 243 R C -2.383 173.998 176.300 0.136 0.000 1.071 243 R CA -0.459 55.643 56.100 0.003 0.000 0.915 243 R CB 1.663 31.980 30.300 0.028 0.000 1.228 243 R HN 0.793 nan 8.270 nan 0.000 0.449 244 Y N 1.840 122.142 120.300 0.003 0.000 2.278 244 Y HA 0.164 4.713 4.550 -0.000 0.000 0.328 244 Y C 0.192 176.132 175.900 0.067 0.000 1.166 244 Y CA -0.414 57.721 58.100 0.059 0.000 1.211 244 Y CB 1.063 39.550 38.460 0.043 0.000 1.167 244 Y HN 0.342 nan 8.280 nan 0.000 0.434 245 V N 3.808 123.561 119.914 -0.267 0.000 2.591 245 V HA 0.057 4.177 4.120 -0.000 0.000 0.249 245 V C 1.743 177.663 176.094 -0.290 0.000 1.053 245 V CA 2.300 64.480 62.300 -0.200 0.000 1.068 245 V CB -0.458 31.287 31.823 -0.130 0.000 0.689 245 V HN 1.225 nan 8.190 nan 0.000 0.462 246 G N -0.223 108.192 108.800 -0.642 0.000 2.232 246 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.226 246 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.226 246 G C 0.601 175.415 174.900 -0.143 0.000 0.996 246 G CA 0.327 45.201 45.100 -0.377 0.000 0.626 246 G HN 0.682 nan 8.290 nan 0.000 0.509 247 S N 0.638 116.247 115.700 -0.151 0.000 2.420 247 S HA 0.606 5.076 4.470 -0.000 0.000 0.313 247 S C 1.538 176.060 174.600 -0.130 0.000 1.079 247 S CA 0.518 58.673 58.200 -0.075 0.000 1.104 247 S CB 0.761 63.931 63.200 -0.050 0.000 0.969 247 S HN 0.466 nan 8.310 nan 0.000 0.471 248 M N 5.484 125.030 119.600 -0.089 0.000 2.082 248 M HA -0.128 4.352 4.480 -0.000 0.000 0.258 248 M C 1.331 177.419 176.300 -0.353 0.000 1.069 248 M CA 2.269 57.437 55.300 -0.221 0.000 1.102 248 M CB -0.447 32.090 32.600 -0.105 0.000 1.336 248 M HN 0.671 nan 8.290 nan 0.000 0.404 249 V N 0.918 120.671 119.914 -0.270 0.000 2.282 249 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 249 V C 2.704 178.593 176.094 -0.342 0.000 1.057 249 V CA 2.119 64.186 62.300 -0.389 0.000 1.032 249 V CB -1.780 29.901 31.823 -0.236 0.000 0.645 249 V HN 0.688 nan 8.190 nan 0.000 0.447 250 A N -0.217 122.483 122.820 -0.200 0.000 1.877 250 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 250 A C 2.060 179.564 177.584 -0.134 0.000 1.186 250 A CA 1.970 53.938 52.037 -0.116 0.000 0.620 250 A CB -0.638 18.318 19.000 -0.074 0.000 0.822 250 A HN 0.542 nan 8.150 nan 0.000 0.443 251 D N -0.329 119.934 120.400 -0.227 0.000 2.117 251 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 251 D C 2.079 178.190 176.300 -0.316 0.000 0.982 251 D CA 1.432 55.295 54.000 -0.229 0.000 0.828 251 D CB -0.293 40.360 40.800 -0.246 0.000 0.967 251 D HN 0.214 nan 8.370 nan 0.000 0.464 252 V N 0.532 120.140 119.914 -0.510 0.000 2.427 252 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 252 V C 2.284 178.248 176.094 -0.217 0.000 1.051 252 V CA 1.478 63.523 62.300 -0.424 0.000 1.048 252 V CB -0.492 31.028 31.823 -0.505 0.000 0.666 252 V HN 0.209 nan 8.190 nan 0.000 0.456 253 H N 0.612 119.498 119.070 -0.306 0.000 2.389 253 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 253 H C 2.432 177.701 175.328 -0.098 0.000 1.081 253 H CA 2.157 58.132 56.048 -0.121 0.000 1.345 253 H CB -0.080 29.649 29.762 -0.055 0.000 1.393 253 H HN 0.274 nan 8.280 nan 0.000 0.520 254 R N -0.482 119.936 120.500 -0.136 0.000 2.073 254 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 254 R C 1.834 178.070 176.300 -0.107 0.000 1.134 254 R CA 1.960 57.974 56.100 -0.142 0.000 0.952 254 R CB -0.376 29.953 30.300 0.049 0.000 0.850 254 R HN 0.347 nan 8.270 nan 0.000 0.433 255 T N 2.075 116.605 114.554 -0.039 0.000 2.684 255 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 255 T C 1.711 176.391 174.700 -0.034 0.000 1.036 255 T CA 1.442 63.556 62.100 0.023 0.000 1.148 255 T CB -0.310 68.592 68.868 0.056 0.000 0.863 255 T HN 0.185 nan 8.240 nan 0.000 0.436 256 L N 1.265 122.425 121.223 -0.106 0.000 2.012 256 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 256 L C 2.450 179.210 176.870 -0.183 0.000 1.073 256 L CA 1.625 56.396 54.840 -0.114 0.000 0.748 256 L CB -0.782 41.223 42.059 -0.091 0.000 0.891 256 L HN 0.095 nan 8.230 nan 0.000 0.431 257 V N -1.278 118.420 119.914 -0.360 0.000 2.307 257 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 257 V C 2.084 178.003 176.094 -0.291 0.000 1.045 257 V CA 2.149 64.192 62.300 -0.428 0.000 1.024 257 V CB -0.769 30.611 31.823 -0.738 0.000 0.651 257 V HN 0.500 nan 8.190 nan 0.000 0.449 258 Y N -0.121 120.126 120.300 -0.088 0.000 2.478 258 Y HA 0.470 5.020 4.550 -0.000 0.000 0.261 258 Y C 1.503 177.384 175.900 -0.033 0.000 1.127 258 Y CA 0.189 58.257 58.100 -0.053 0.000 1.288 258 Y CB 0.438 38.872 38.460 -0.043 0.000 1.084 258 Y HN 0.417 nan 8.280 nan 0.000 0.530 259 G N 0.149 109.014 108.800 0.109 0.000 2.795 259 G HA2 0.222 4.182 3.960 -0.000 0.000 0.664 259 G HA3 0.222 4.182 3.960 -0.000 0.000 0.664 259 G C 0.051 175.028 174.900 0.128 0.000 1.381 259 G CA -0.529 44.626 45.100 0.092 0.000 0.853 259 G HN 1.047 nan 8.290 nan 0.000 0.545 260 G N -1.252 107.637 108.800 0.149 0.000 2.337 260 G HA2 0.438 4.398 3.960 -0.000 0.000 0.197 260 G HA3 0.438 4.398 3.960 -0.000 0.000 0.197 260 G C -0.634 174.414 174.900 0.246 0.000 1.238 260 G CA 0.150 45.386 45.100 0.227 0.000 1.119 260 G HN 2.177 nan 8.290 nan 0.000 0.514 261 I N -0.401 120.344 120.570 0.292 0.000 2.722 261 I HA 0.739 4.909 4.170 -0.000 0.000 0.295 261 I C -1.547 174.734 176.117 0.273 0.000 1.161 261 I CA -1.177 60.270 61.300 0.245 0.000 1.032 261 I CB 1.912 40.055 38.000 0.238 0.000 1.244 261 I HN 0.785 nan 8.210 nan 0.000 0.421 262 F N 7.956 127.946 119.950 0.066 0.000 2.520 262 F HA 0.796 5.323 4.527 -0.000 0.000 0.322 262 F C -1.991 173.813 175.800 0.006 0.000 1.103 262 F CA -0.619 57.425 58.000 0.074 0.000 0.926 262 F CB 1.416 40.461 39.000 0.074 0.000 1.154 262 F HN 0.169 nan 8.300 nan 0.000 0.453 263 L N 6.537 127.192 121.223 -0.946 0.000 2.422 263 L HA 0.436 4.776 4.340 -0.000 0.000 0.264 263 L C -1.667 174.703 176.870 -0.833 0.000 0.984 263 L CA -0.744 53.618 54.840 -0.797 0.000 0.819 263 L CB 1.979 43.710 42.059 -0.548 0.000 1.330 263 L HN 0.597 nan 8.230 nan 0.000 0.410 264 Y N 3.676 123.646 120.300 -0.550 0.000 2.516 264 Y HA 0.398 4.948 4.550 -0.000 0.000 0.329 264 Y C -2.647 173.126 175.900 -0.212 0.000 1.095 264 Y CA -2.054 55.882 58.100 -0.273 0.000 1.213 264 Y CB 1.001 39.404 38.460 -0.095 0.000 1.109 264 Y HN 0.381 nan 8.280 nan 0.000 0.630 265 P HA 0.372 nan 4.420 nan 0.000 0.276 265 P C -0.392 176.913 177.300 0.008 0.000 1.261 265 P CA -0.322 62.717 63.100 -0.102 0.000 0.800 265 P CB 1.361 32.913 31.700 -0.247 0.000 1.066 266 A N 1.722 124.550 122.820 0.013 0.000 2.462 266 A HA 0.212 4.532 4.320 -0.000 0.000 0.243 266 A C 0.223 177.829 177.584 0.036 0.000 1.076 266 A CA -0.211 51.841 52.037 0.026 0.000 0.773 266 A CB -0.927 18.090 19.000 0.029 0.000 1.010 266 A HN 0.624 nan 8.150 nan 0.000 0.493 267 N N 0.050 118.742 118.700 -0.015 0.000 2.430 267 N HA 0.385 5.125 4.740 -0.000 0.000 0.298 267 N C 0.351 175.872 175.510 0.018 0.000 1.130 267 N CA -0.663 52.376 53.050 -0.018 0.000 0.894 267 N CB 1.261 39.645 38.487 -0.171 0.000 1.209 267 N HN 0.629 nan 8.380 nan 0.000 0.503 268 K N 0.275 120.699 120.400 0.040 0.000 2.519 268 K HA -0.135 4.185 4.320 -0.000 0.000 0.196 268 K C 1.290 177.908 176.600 0.031 0.000 1.041 268 K CA 1.298 57.608 56.287 0.038 0.000 0.954 268 K CB 0.070 32.595 32.500 0.040 0.000 0.774 268 K HN 0.299 nan 8.250 nan 0.000 0.480 269 K N 0.199 120.616 120.400 0.028 0.000 2.334 269 K HA 0.215 4.535 4.320 -0.000 0.000 0.195 269 K C -0.172 176.443 176.600 0.026 0.000 1.045 269 K CA 0.213 56.522 56.287 0.036 0.000 1.004 269 K CB 0.557 33.097 32.500 0.066 0.000 0.837 269 K HN 0.045 nan 8.250 nan 0.000 0.510 270 S N 2.156 117.859 115.700 0.006 0.000 2.112 270 S HA 0.287 4.757 4.470 -0.000 0.000 0.151 270 S C -2.412 172.190 174.600 0.004 0.000 1.723 270 S CA -1.144 57.058 58.200 0.002 0.000 1.263 270 S CB 1.303 64.497 63.200 -0.010 0.000 1.194 270 S HN 0.069 nan 8.310 nan 0.000 0.419 271 P HA -0.135 nan 4.420 nan 0.000 0.218 271 P C 0.238 177.548 177.300 0.016 0.000 1.152 271 P CA 1.381 64.493 63.100 0.019 0.000 0.857 271 P CB -0.045 31.667 31.700 0.020 0.000 0.787 272 N N -0.880 117.824 118.700 0.007 0.000 2.378 272 N HA 0.346 5.086 4.740 -0.000 0.000 0.243 272 N C 0.499 176.003 175.510 -0.010 0.000 1.137 272 N CA 0.216 53.266 53.050 0.000 0.000 0.862 272 N CB 0.092 38.577 38.487 -0.004 0.000 1.116 272 N HN 0.084 nan 8.380 nan 0.000 0.499 273 G N 1.052 109.850 108.800 -0.003 0.000 2.855 273 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.352 273 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.352 273 G C 0.207 175.082 174.900 -0.041 0.000 1.415 273 G CA -0.003 45.096 45.100 -0.001 0.000 0.871 273 G HN 0.345 nan 8.290 nan 0.000 0.543 274 K N -1.147 119.182 120.400 -0.120 0.000 2.367 274 K HA 0.383 4.702 4.320 -0.000 0.000 0.198 274 K C 1.365 177.802 176.600 -0.273 0.000 1.132 274 K CA -0.163 55.990 56.287 -0.224 0.000 0.941 274 K CB -0.003 32.285 32.500 -0.354 0.000 1.052 274 K HN 0.492 nan 8.250 nan 0.000 0.507 275 L N 2.777 123.788 121.223 -0.353 0.000 2.467 275 L HA 0.161 4.501 4.340 -0.000 0.000 0.270 275 L C 0.109 176.901 176.870 -0.130 0.000 1.205 275 L CA -0.423 54.290 54.840 -0.211 0.000 0.828 275 L CB 0.418 42.395 42.059 -0.138 0.000 1.101 275 L HN 0.096 nan 8.230 nan 0.000 0.479 276 R N 0.880 121.302 120.500 -0.130 0.000 2.357 276 R HA 0.141 4.481 4.340 -0.000 0.000 0.296 276 R C 0.633 176.766 176.300 -0.278 0.000 1.052 276 R CA -0.474 55.476 56.100 -0.249 0.000 0.988 276 R CB 0.793 30.797 30.300 -0.494 0.000 1.025 276 R HN 0.446 nan 8.270 nan 0.000 0.469 277 L N 3.134 124.212 121.223 -0.243 0.000 2.005 277 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 277 L C 1.236 177.998 176.870 -0.180 0.000 1.072 277 L CA 1.760 56.502 54.840 -0.164 0.000 0.744 277 L CB -0.531 41.463 42.059 -0.109 0.000 0.895 277 L HN 0.663 nan 8.230 nan 0.000 0.433 278 L N -0.855 120.197 121.223 -0.286 0.000 2.012 278 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 278 L C 2.099 178.932 176.870 -0.061 0.000 1.073 278 L CA 2.188 56.928 54.840 -0.166 0.000 0.748 278 L CB -0.968 40.992 42.059 -0.166 0.000 0.891 278 L HN 0.622 nan 8.230 nan 0.000 0.431 279 Y N -4.187 116.140 120.300 0.046 0.000 2.481 279 Y HA 0.422 4.971 4.550 -0.000 0.000 0.247 279 Y C 1.564 177.496 175.900 0.055 0.000 1.151 279 Y CA -0.522 57.614 58.100 0.060 0.000 1.238 279 Y CB -0.555 37.936 38.460 0.050 0.000 1.179 279 Y HN 0.153 nan 8.280 nan 0.000 0.524 280 E N -0.485 119.741 120.200 0.043 0.000 2.520 280 E HA 0.071 4.421 4.350 -0.000 0.000 0.201 280 E C 1.453 178.067 176.600 0.023 0.000 0.894 280 E CA 0.738 57.180 56.400 0.069 0.000 1.161 280 E CB -0.236 29.504 29.700 0.066 0.000 1.137 280 E HN 0.334 nan 8.360 nan 0.000 0.510 281 C N 1.387 120.682 119.300 -0.008 0.000 2.508 281 C HA -0.017 4.443 4.460 -0.000 0.000 0.280 281 C C 2.453 177.463 174.990 0.034 0.000 1.262 281 C CA 0.853 59.881 59.018 0.017 0.000 1.706 281 C CB -1.191 26.547 27.740 -0.003 0.000 2.078 281 C HN 0.457 nan 8.230 nan 0.000 0.480 282 N N 1.111 119.831 118.700 0.033 0.000 2.043 282 N HA -0.136 4.604 4.740 -0.000 0.000 0.193 282 N C -1.033 174.519 175.510 0.070 0.000 1.037 282 N CA 1.561 54.653 53.050 0.070 0.000 0.851 282 N CB -0.868 37.680 38.487 0.102 0.000 1.027 282 N HN 0.409 nan 8.380 nan 0.000 0.422 283 P HA -0.165 nan 4.420 nan 0.000 0.214 283 P C 1.198 178.533 177.300 0.058 0.000 1.163 283 P CA 1.335 64.431 63.100 -0.006 0.000 0.889 283 P CB 0.073 31.753 31.700 -0.034 0.000 0.790 284 M N -1.228 118.400 119.600 0.046 0.000 2.175 284 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 284 M C 2.124 178.466 176.300 0.070 0.000 1.063 284 M CA 1.682 57.009 55.300 0.045 0.000 1.119 284 M CB -2.112 30.474 32.600 -0.023 0.000 1.377 284 M HN -0.115 nan 8.290 nan 0.000 0.415 285 A N -0.834 122.034 122.820 0.079 0.000 1.902 285 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 285 A C 2.210 179.848 177.584 0.091 0.000 1.181 285 A CA 1.499 53.583 52.037 0.078 0.000 0.623 285 A CB -1.190 17.857 19.000 0.078 0.000 0.818 285 A HN 0.490 nan 8.150 nan 0.000 0.443 286 Y N 0.553 120.850 120.300 -0.006 0.000 2.145 286 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 286 Y C 2.408 178.299 175.900 -0.014 0.000 1.145 286 Y CA 2.021 60.111 58.100 -0.017 0.000 1.148 286 Y CB -0.295 38.136 38.460 -0.049 0.000 0.981 286 Y HN 0.074 nan 8.280 nan 0.000 0.507 287 V N 0.220 120.211 119.914 0.129 0.000 2.287 287 V HA -0.389 3.731 4.120 -0.000 0.000 0.248 287 V C 2.442 178.528 176.094 -0.013 0.000 1.053 287 V CA 2.102 64.436 62.300 0.057 0.000 1.027 287 V CB -0.666 31.238 31.823 0.136 0.000 0.646 287 V HN 0.447 nan 8.190 nan 0.000 0.447 288 M N -0.556 119.050 119.600 0.009 0.000 2.065 288 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 288 M C 2.238 178.510 176.300 -0.047 0.000 1.069 288 M CA 1.812 57.109 55.300 -0.005 0.000 1.110 288 M CB -1.205 31.406 32.600 0.017 0.000 1.328 288 M HN 0.442 nan 8.290 nan 0.000 0.405 289 E N -0.114 120.038 120.200 -0.080 0.000 2.085 289 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 289 E C 1.936 178.446 176.600 -0.151 0.000 0.994 289 E CA 0.915 57.250 56.400 -0.108 0.000 0.801 289 E CB -0.010 29.617 29.700 -0.121 0.000 0.743 289 E HN 0.335 nan 8.360 nan 0.000 0.453 290 K N -0.085 120.173 120.400 -0.238 0.000 2.365 290 K HA -0.022 4.298 4.320 -0.000 0.000 0.199 290 K C 1.513 178.047 176.600 -0.110 0.000 1.045 290 K CA 0.657 56.815 56.287 -0.215 0.000 0.962 290 K CB 0.144 32.461 32.500 -0.306 0.000 0.759 290 K HN 0.037 nan 8.250 nan 0.000 0.469 291 A N 0.046 122.816 122.820 -0.083 0.000 2.345 291 A HA 0.353 4.673 4.320 -0.000 0.000 0.225 291 A C 1.175 178.737 177.584 -0.036 0.000 1.243 291 A CA 0.674 52.681 52.037 -0.050 0.000 0.875 291 A CB -0.079 18.900 19.000 -0.035 0.000 0.929 291 A HN 0.309 nan 8.150 nan 0.000 0.502 292 G N -1.790 106.985 108.800 -0.041 0.000 2.132 292 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.234 292 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.234 292 G C 0.655 175.549 174.900 -0.010 0.000 0.989 292 G CA 0.352 45.437 45.100 -0.024 0.000 0.676 292 G HN 1.323 nan 8.290 nan 0.000 0.522 293 G N -1.258 107.535 108.800 -0.012 0.000 2.642 293 G HA2 0.815 4.775 3.960 -0.000 0.000 0.291 293 G HA3 0.815 4.775 3.960 -0.000 0.000 0.291 293 G C -0.166 174.737 174.900 0.005 0.000 1.345 293 G CA -0.842 44.262 45.100 0.006 0.000 1.043 293 G HN 0.387 nan 8.290 nan 0.000 0.528 294 M N -0.697 118.914 119.600 0.018 0.000 2.619 294 M HA 0.632 5.112 4.480 -0.000 0.000 0.297 294 M C -0.866 175.446 176.300 0.020 0.000 1.229 294 M CA -0.862 54.448 55.300 0.016 0.000 0.860 294 M CB 2.882 35.496 32.600 0.022 0.000 1.741 294 M HN 0.623 nan 8.290 nan 0.000 0.462 295 A N 1.389 124.218 122.820 0.015 0.000 2.530 295 A HA 0.639 4.959 4.320 -0.000 0.000 0.279 295 A C -0.859 176.726 177.584 0.003 0.000 1.109 295 A CA -0.532 51.515 52.037 0.016 0.000 0.763 295 A CB 1.356 20.376 19.000 0.032 0.000 1.257 295 A HN 0.731 nan 8.150 nan 0.000 0.424 296 T N 0.108 114.650 114.554 -0.020 0.000 2.924 296 T HA 0.601 4.951 4.350 -0.000 0.000 0.291 296 T C 1.196 175.856 174.700 -0.067 0.000 1.045 296 T CA 0.469 62.548 62.100 -0.034 0.000 1.015 296 T CB 1.456 70.310 68.868 -0.023 0.000 1.103 296 T HN 1.128 nan 8.240 nan 0.000 0.496 297 T N -0.649 113.859 114.554 -0.076 0.000 3.060 297 T HA 0.440 4.790 4.350 -0.000 0.000 0.249 297 T C 1.565 176.164 174.700 -0.169 0.000 1.079 297 T CA 0.933 62.977 62.100 -0.094 0.000 1.013 297 T CB -0.015 68.816 68.868 -0.062 0.000 0.975 297 T HN 1.419 nan 8.240 nan 0.000 0.518 298 G N 1.970 110.636 108.800 -0.223 0.000 2.349 298 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.213 298 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.213 298 G C 0.821 175.357 174.900 -0.606 0.000 1.044 298 G CA 0.454 45.209 45.100 -0.576 0.000 0.633 298 G HN 0.630 nan 8.290 nan 0.000 0.506 299 K N 1.607 121.848 120.400 -0.264 0.000 2.308 299 K HA 0.295 4.615 4.320 -0.000 0.000 0.197 299 K C 0.686 177.271 176.600 -0.025 0.000 1.049 299 K CA 1.337 57.589 56.287 -0.059 0.000 0.991 299 K CB 0.173 32.680 32.500 0.011 0.000 0.836 299 K HN 0.696 nan 8.250 nan 0.000 0.500 300 E N -1.056 119.119 120.200 -0.042 0.000 2.429 300 E HA 0.387 4.737 4.350 -0.000 0.000 0.280 300 E C -1.653 174.938 176.600 -0.015 0.000 1.068 300 E CA -1.113 55.279 56.400 -0.015 0.000 0.837 300 E CB 0.695 30.394 29.700 -0.001 0.000 1.357 300 E HN 0.050 nan 8.360 nan 0.000 0.455 301 A N 1.149 123.969 122.820 0.001 0.000 2.520 301 A HA 0.257 4.577 4.320 -0.000 0.000 0.245 301 A C 1.194 178.785 177.584 0.013 0.000 1.072 301 A CA -0.237 51.805 52.037 0.008 0.000 0.761 301 A CB 0.318 19.328 19.000 0.018 0.000 1.004 301 A HN 0.515 nan 8.150 nan 0.000 0.499 302 V N 3.143 123.066 119.914 0.014 0.000 2.324 302 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 302 V C 2.299 178.417 176.094 0.040 0.000 1.060 302 V CA 1.980 64.293 62.300 0.020 0.000 1.042 302 V CB -0.845 30.994 31.823 0.026 0.000 0.650 302 V HN 0.834 nan 8.190 nan 0.000 0.450 303 L N -0.070 121.189 121.223 0.059 0.000 2.261 303 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 303 L C 1.920 178.835 176.870 0.075 0.000 1.114 303 L CA 1.702 56.596 54.840 0.090 0.000 0.777 303 L CB -1.112 41.012 42.059 0.107 0.000 0.910 303 L HN 0.396 nan 8.230 nan 0.000 0.440 304 D N -1.397 119.032 120.400 0.048 0.000 2.348 304 D HA 0.032 4.672 4.640 -0.000 0.000 0.211 304 D C 0.663 176.977 176.300 0.024 0.000 0.998 304 D CA 0.125 54.147 54.000 0.037 0.000 0.873 304 D CB 0.457 41.274 40.800 0.028 0.000 0.925 304 D HN 0.030 nan 8.370 nan 0.000 0.524 305 V N 2.404 122.329 119.914 0.019 0.000 2.540 305 V HA -0.041 4.078 4.120 -0.000 0.000 0.297 305 V C 0.815 176.907 176.094 -0.002 0.000 1.024 305 V CA 0.141 62.444 62.300 0.005 0.000 1.105 305 V CB 0.762 32.584 31.823 -0.002 0.000 0.938 305 V HN 0.006 nan 8.190 nan 0.000 0.482 306 I N 8.138 128.702 120.570 -0.010 0.000 2.291 306 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 306 I C -1.972 174.124 176.117 -0.034 0.000 1.064 306 I CA -1.680 59.606 61.300 -0.024 0.000 1.269 306 I CB 1.203 39.191 38.000 -0.019 0.000 1.418 306 I HN 0.482 nan 8.210 nan 0.000 0.485 307 P HA 0.093 nan 4.420 nan 0.000 0.269 307 P C 0.614 177.881 177.300 -0.055 0.000 1.215 307 P CA -0.101 62.963 63.100 -0.060 0.000 0.780 307 P CB 0.718 32.366 31.700 -0.085 0.000 0.898 308 T N -3.767 110.759 114.554 -0.046 0.000 2.969 308 T HA 0.197 4.546 4.350 -0.000 0.000 0.258 308 T C -0.072 174.607 174.700 -0.035 0.000 0.962 308 T CA -0.015 62.063 62.100 -0.036 0.000 0.903 308 T CB 0.051 68.906 68.868 -0.022 0.000 1.177 308 T HN 0.240 nan 8.240 nan 0.000 0.511 309 D N 1.401 121.775 120.400 -0.043 0.000 2.863 309 D HA 0.325 4.965 4.640 -0.000 0.000 0.245 309 D C 1.280 177.529 176.300 -0.085 0.000 1.211 309 D CA -0.445 53.530 54.000 -0.041 0.000 0.888 309 D CB 2.506 43.300 40.800 -0.009 0.000 1.483 309 D HN 0.317 nan 8.370 nan 0.000 0.533 310 I N -0.770 119.718 120.570 -0.137 0.000 2.399 310 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 310 I C 0.818 176.728 176.117 -0.345 0.000 1.146 310 I CA 1.381 62.528 61.300 -0.256 0.000 1.412 310 I CB -0.205 37.588 38.000 -0.344 0.000 1.076 310 I HN 0.271 nan 8.210 nan 0.000 0.432 311 H N 2.138 121.198 119.070 -0.016 0.000 2.528 311 H HA 0.243 4.798 4.556 -0.000 0.000 0.282 311 H C 0.310 175.594 175.328 -0.073 0.000 1.097 311 H CA -0.322 55.713 56.048 -0.023 0.000 1.121 311 H CB -0.075 29.712 29.762 0.042 0.000 1.590 311 H HN 0.632 nan 8.280 nan 0.000 0.553 312 Q N 1.049 120.838 119.800 -0.018 0.000 2.392 312 Q HA 0.202 4.542 4.340 -0.000 0.000 0.262 312 Q C -0.411 175.550 176.000 -0.065 0.000 1.003 312 Q CA -0.335 55.451 55.803 -0.029 0.000 0.888 312 Q CB 1.264 29.980 28.738 -0.037 0.000 1.260 312 Q HN -0.053 nan 8.270 nan 0.000 0.435 313 R N 0.888 121.361 120.500 -0.046 0.000 2.546 313 R HA 0.780 5.120 4.340 -0.000 0.000 0.266 313 R C -1.022 175.244 176.300 -0.056 0.000 1.086 313 R CA 0.083 56.146 56.100 -0.061 0.000 1.160 313 R CB 1.461 31.734 30.300 -0.045 0.000 1.138 313 R HN 0.835 nan 8.270 nan 0.000 0.567 314 A N 1.594 124.380 122.820 -0.057 0.000 2.555 314 A HA 0.554 4.874 4.320 -0.000 0.000 0.297 314 A C -2.811 174.754 177.584 -0.031 0.000 1.060 314 A CA -1.477 50.536 52.037 -0.041 0.000 0.710 314 A CB 1.461 20.435 19.000 -0.042 0.000 1.282 314 A HN 0.468 nan 8.150 nan 0.000 0.399 315 P HA 0.468 nan 4.420 nan 0.000 0.274 315 P C -0.758 176.521 177.300 -0.036 0.000 1.231 315 P CA -0.307 62.779 63.100 -0.025 0.000 0.790 315 P CB 1.323 33.001 31.700 -0.038 0.000 0.951 316 V N 3.346 123.233 119.914 -0.044 0.000 2.817 316 V HA 0.548 4.668 4.120 -0.000 0.000 0.303 316 V C -1.770 174.243 176.094 -0.135 0.000 1.151 316 V CA -0.573 61.701 62.300 -0.043 0.000 0.929 316 V CB 1.601 33.462 31.823 0.062 0.000 1.030 316 V HN 0.212 nan 8.190 nan 0.000 0.427 317 I N 7.930 128.392 120.570 -0.180 0.000 2.468 317 I HA 0.734 4.903 4.170 -0.000 0.000 0.285 317 I C -0.562 175.487 176.117 -0.113 0.000 1.039 317 I CA -0.191 60.931 61.300 -0.296 0.000 1.074 317 I CB 1.645 39.250 38.000 -0.659 0.000 1.228 317 I HN 0.710 nan 8.210 nan 0.000 0.436 318 L N 4.045 125.271 121.223 0.005 0.000 2.403 318 L HA 1.181 5.521 4.340 -0.000 0.000 0.253 318 L C 0.111 177.040 176.870 0.099 0.000 1.045 318 L CA -0.433 54.445 54.840 0.063 0.000 0.845 318 L CB 1.520 43.642 42.059 0.104 0.000 1.447 318 L HN 0.762 nan 8.230 nan 0.000 0.411 319 G N -0.854 107.995 108.800 0.081 0.000 2.250 319 G HA2 0.129 4.089 3.960 -0.000 0.000 0.252 319 G HA3 0.129 4.089 3.960 -0.000 0.000 0.252 319 G C -1.059 173.887 174.900 0.076 0.000 1.325 319 G CA -0.398 44.757 45.100 0.092 0.000 1.091 319 G HN 0.847 nan 8.290 nan 0.000 0.476 320 S N 3.296 119.053 115.700 0.095 0.000 2.558 320 S HA 0.306 4.776 4.470 -0.000 0.000 0.293 320 S C -0.499 174.150 174.600 0.083 0.000 1.292 320 S CA 0.192 58.444 58.200 0.086 0.000 1.063 320 S CB 1.545 64.810 63.200 0.108 0.000 0.831 320 S HN 0.576 nan 8.310 nan 0.000 0.499 321 P HA -0.178 nan 4.420 nan 0.000 0.214 321 P C 0.654 177.998 177.300 0.073 0.000 1.163 321 P CA 1.340 64.473 63.100 0.056 0.000 0.889 321 P CB 0.057 31.782 31.700 0.040 0.000 0.790 322 D N -0.328 120.122 120.400 0.083 0.000 2.182 322 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 322 D C 1.666 178.047 176.300 0.134 0.000 0.986 322 D CA 1.053 55.112 54.000 0.098 0.000 0.847 322 D CB -0.648 40.212 40.800 0.100 0.000 0.942 322 D HN 0.204 nan 8.370 nan 0.000 0.467 323 D N -0.384 120.111 120.400 0.160 0.000 2.137 323 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 323 D C 2.311 178.698 176.300 0.145 0.000 0.970 323 D CA 0.358 54.486 54.000 0.213 0.000 0.837 323 D CB -0.159 40.800 40.800 0.265 0.000 0.981 323 D HN 0.075 nan 8.370 nan 0.000 0.475 324 V N 1.185 121.154 119.914 0.092 0.000 2.358 324 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 324 V C 2.481 178.628 176.094 0.089 0.000 1.047 324 V CA 0.927 63.260 62.300 0.054 0.000 1.035 324 V CB -0.340 31.506 31.823 0.039 0.000 0.658 324 V HN 0.129 nan 8.190 nan 0.000 0.452 325 L N 0.144 121.415 121.223 0.080 0.000 2.042 325 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 325 L C 2.489 179.401 176.870 0.070 0.000 1.076 325 L CA 1.999 56.879 54.840 0.067 0.000 0.749 325 L CB -0.984 41.111 42.059 0.059 0.000 0.893 325 L HN 0.467 nan 8.230 nan 0.000 0.432 326 E N -1.390 118.875 120.200 0.109 0.000 2.077 326 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 326 E C 2.268 178.937 176.600 0.116 0.000 0.989 326 E CA 1.134 57.619 56.400 0.143 0.000 0.800 326 E CB -0.218 29.626 29.700 0.240 0.000 0.746 326 E HN 0.401 nan 8.360 nan 0.000 0.452 327 F N 1.411 121.264 119.950 -0.161 0.000 2.102 327 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 327 F C 1.907 177.640 175.800 -0.112 0.000 1.105 327 F CA 1.325 59.079 58.000 -0.410 0.000 1.239 327 F CB -0.307 38.254 39.000 -0.732 0.000 0.991 327 F HN -0.010 nan 8.300 nan 0.000 0.474 328 L N 0.156 121.280 121.223 -0.164 0.000 2.079 328 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 328 L C 2.619 179.417 176.870 -0.120 0.000 1.081 328 L CA 1.246 55.990 54.840 -0.159 0.000 0.752 328 L CB -0.733 41.326 42.059 -0.001 0.000 0.896 328 L HN 0.090 nan 8.230 nan 0.000 0.433 329 K N -0.060 120.293 120.400 -0.078 0.000 2.057 329 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 329 K C 2.029 178.579 176.600 -0.083 0.000 1.049 329 K CA 1.190 57.447 56.287 -0.050 0.000 0.931 329 K CB -0.336 32.158 32.500 -0.010 0.000 0.714 329 K HN 0.198 nan 8.250 nan 0.000 0.440 330 V N 0.402 120.252 119.914 -0.107 0.000 2.427 330 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 330 V C 2.177 178.206 176.094 -0.108 0.000 1.051 330 V CA 1.465 63.724 62.300 -0.068 0.000 1.048 330 V CB -0.700 31.129 31.823 0.011 0.000 0.666 330 V HN 0.206 nan 8.190 nan 0.000 0.456 331 Y N 1.505 121.527 120.300 -0.463 0.000 2.181 331 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 331 Y C 2.515 178.315 175.900 -0.167 0.000 1.146 331 Y CA 2.083 59.932 58.100 -0.417 0.000 1.164 331 Y CB -0.150 37.929 38.460 -0.634 0.000 0.982 331 Y HN 0.352 nan 8.280 nan 0.000 0.515 332 E N 0.020 120.128 120.200 -0.153 0.000 2.106 332 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 332 E C 2.129 178.608 176.600 -0.202 0.000 0.984 332 E CA 1.151 57.458 56.400 -0.155 0.000 0.806 332 E CB -0.204 29.465 29.700 -0.053 0.000 0.750 332 E HN 0.395 nan 8.360 nan 0.000 0.458 333 K N 0.646 120.924 120.400 -0.203 0.000 2.211 333 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 333 K C 1.006 177.346 176.600 -0.433 0.000 1.047 333 K CA 1.195 57.309 56.287 -0.289 0.000 0.935 333 K CB 0.032 32.349 32.500 -0.304 0.000 0.728 333 K HN 0.244 nan 8.250 nan 0.000 0.452 334 H N -0.013 118.908 119.070 -0.248 0.000 2.524 334 H HA 0.155 4.711 4.556 -0.000 0.000 0.299 334 H C -0.047 175.095 175.328 -0.309 0.000 1.074 334 H CA 0.210 56.109 56.048 -0.250 0.000 1.115 334 H CB 0.358 29.971 29.762 -0.249 0.000 1.522 334 H HN 0.223 nan 8.280 nan 0.000 0.543 335 S N 0.000 115.560 115.700 -0.233 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 335 S CA 0.000 58.075 58.200 -0.208 0.000 1.107 335 S CB 0.000 63.015 63.200 -0.309 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517