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 2jjk_1_B DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM 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 YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 0.000 176.320 176.300 0.034 0.000 2.045 9 D CA 0.000 54.016 54.000 0.027 0.000 0.868 9 D CB 0.000 40.819 40.800 0.031 0.000 0.688 10 V N 1.769 121.703 119.914 0.034 0.000 2.814 10 V HA 0.065 4.185 4.120 0.001 0.000 0.307 10 V C -0.145 175.989 176.094 0.068 0.000 1.089 10 V CA 0.837 63.163 62.300 0.043 0.000 1.212 10 V CB 0.484 32.330 31.823 0.039 0.000 0.912 10 V HN 0.545 nan 8.190 nan 0.000 0.497 11 N N 2.424 121.177 118.700 0.089 0.000 2.225 11 N HA 0.597 5.338 4.740 0.001 0.000 0.298 11 N C -0.752 174.877 175.510 0.198 0.000 1.076 11 N CA -0.079 53.059 53.050 0.147 0.000 0.792 11 N CB 2.425 41.019 38.487 0.178 0.000 1.498 11 N HN 0.879 nan 8.380 nan 0.000 0.474 12 T N -0.397 114.293 114.554 0.228 0.000 2.932 12 T HA 0.325 4.676 4.350 0.001 0.000 0.289 12 T C 1.254 176.117 174.700 0.273 0.000 1.039 12 T CA -0.701 61.545 62.100 0.243 0.000 1.024 12 T CB 1.331 70.285 68.868 0.144 0.000 1.090 12 T HN 0.245 nan 8.240 nan 0.000 0.496 13 L N 1.748 123.034 121.223 0.104 0.000 2.013 13 L HA -0.035 4.305 4.340 0.001 0.000 0.212 13 L C 2.547 179.378 176.870 -0.065 0.000 1.073 13 L CA 2.338 56.977 54.840 -0.336 0.000 0.753 13 L CB -1.579 40.062 42.059 -0.698 0.000 0.890 13 L HN 0.981 nan 8.230 nan 0.000 0.432 14 T N -0.233 114.319 114.554 -0.003 0.000 2.635 14 T HA -0.299 4.052 4.350 0.001 0.000 0.267 14 T C 2.004 176.732 174.700 0.046 0.000 1.040 14 T CA 2.063 64.171 62.100 0.013 0.000 1.156 14 T CB -0.326 68.555 68.868 0.023 0.000 0.863 14 T HN 0.410 nan 8.240 nan 0.000 0.430 15 R N -0.311 120.244 120.500 0.091 0.000 2.073 15 R HA -0.018 4.322 4.340 0.001 0.000 0.229 15 R C 2.325 178.702 176.300 0.128 0.000 1.120 15 R CA 1.126 57.282 56.100 0.095 0.000 0.967 15 R CB -0.483 29.880 30.300 0.105 0.000 0.862 15 R HN 0.434 nan 8.270 nan 0.000 0.436 16 F N 0.963 120.951 119.950 0.064 0.000 2.095 16 F HA -0.227 4.300 4.527 0.000 0.000 0.298 16 F C 1.921 177.745 175.800 0.040 0.000 1.104 16 F CA 1.698 59.755 58.000 0.096 0.000 1.232 16 F CB -0.409 38.737 39.000 0.243 0.000 0.987 16 F HN -0.180 nan 8.300 nan 0.000 0.475 17 V N 0.451 120.448 119.914 0.138 0.000 2.307 17 V HA -0.328 3.792 4.120 0.001 0.000 0.245 17 V C 2.402 178.440 176.094 -0.092 0.000 1.045 17 V CA 2.166 64.465 62.300 -0.001 0.000 1.024 17 V CB -0.551 31.294 31.823 0.037 0.000 0.651 17 V HN 0.514 nan 8.190 nan 0.000 0.449 18 M N 0.090 119.660 119.600 -0.050 0.000 2.149 18 M HA -0.187 4.293 4.480 0.001 0.000 0.261 18 M C 1.846 178.100 176.300 -0.076 0.000 1.064 18 M CA 1.906 57.176 55.300 -0.050 0.000 1.102 18 M CB -0.402 32.184 32.600 -0.023 0.000 1.369 18 M HN 0.264 nan 8.290 nan 0.000 0.408 19 E N -0.217 119.917 120.200 -0.109 0.000 2.216 19 E HA -0.108 4.242 4.350 0.001 0.000 0.192 19 E C 1.799 178.289 176.600 -0.182 0.000 0.988 19 E CA 0.969 57.293 56.400 -0.127 0.000 0.834 19 E CB -0.075 29.556 29.700 -0.115 0.000 0.772 19 E HN 0.488 nan 8.360 nan 0.000 0.479 20 E N -0.635 119.396 120.200 -0.282 0.000 2.107 20 E HA -0.048 4.303 4.350 0.001 0.000 0.191 20 E C 2.023 178.546 176.600 -0.129 0.000 0.982 20 E CA 1.055 57.303 56.400 -0.253 0.000 0.809 20 E CB -0.539 28.955 29.700 -0.342 0.000 0.756 20 E HN 0.374 nan 8.360 nan 0.000 0.459 21 G N 1.269 110.008 108.800 -0.102 0.000 2.422 21 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 21 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 21 G C 1.722 176.597 174.900 -0.041 0.000 1.146 21 G CA 0.478 45.546 45.100 -0.053 0.000 0.769 21 G HN 0.182 nan 8.290 nan 0.000 0.547 22 R N 0.174 120.644 120.500 -0.051 0.000 2.090 22 R HA 0.073 4.414 4.340 0.001 0.000 0.228 22 R C 2.544 178.823 176.300 -0.035 0.000 1.110 22 R CA 0.997 57.075 56.100 -0.037 0.000 0.973 22 R CB -0.155 30.123 30.300 -0.036 0.000 0.869 22 R HN 0.261 nan 8.270 nan 0.000 0.440 23 K N 0.193 120.564 120.400 -0.049 0.000 2.209 23 K HA -0.058 4.263 4.320 0.001 0.000 0.204 23 K C 1.780 178.364 176.600 -0.027 0.000 1.048 23 K CA 1.311 57.573 56.287 -0.041 0.000 0.940 23 K CB 0.061 32.527 32.500 -0.056 0.000 0.729 23 K HN 0.135 nan 8.250 nan 0.000 0.451 24 A N 0.600 123.404 122.820 -0.026 0.000 2.238 24 A HA 0.050 4.370 4.320 0.001 0.000 0.210 24 A C 0.345 177.927 177.584 -0.003 0.000 1.179 24 A CA 0.011 52.042 52.037 -0.010 0.000 0.827 24 A CB -0.054 18.943 19.000 -0.006 0.000 0.856 24 A HN 0.302 nan 8.150 nan 0.000 0.488 25 R N -1.313 119.183 120.500 -0.007 0.000 3.651 25 R HA -0.158 4.182 4.340 0.001 0.000 0.292 25 R C 0.712 177.015 176.300 0.005 0.000 1.161 25 R CA 0.221 56.319 56.100 -0.003 0.000 0.787 25 R CB -2.464 27.836 30.300 -0.001 0.000 1.249 25 R HN 0.623 nan 8.270 nan 0.000 0.476 26 G N 0.040 108.845 108.800 0.007 0.000 2.594 26 G HA2 0.172 4.132 3.960 0.001 0.000 0.243 26 G HA3 0.172 4.132 3.960 0.001 0.000 0.243 26 G C 1.173 176.084 174.900 0.018 0.000 1.229 26 G CA 0.193 45.306 45.100 0.021 0.000 0.843 26 G HN 0.291 nan 8.290 nan 0.000 0.578 27 T N -2.415 112.156 114.554 0.029 0.000 3.113 27 T HA 0.319 4.669 4.350 0.001 0.000 0.256 27 T C 1.766 176.481 174.700 0.024 0.000 1.131 27 T CA 0.972 63.086 62.100 0.023 0.000 1.074 27 T CB 0.104 68.988 68.868 0.027 0.000 0.944 27 T HN 2.063 nan 8.240 nan 0.000 0.516 28 G N 1.018 109.836 108.800 0.030 0.000 2.213 28 G HA2 -0.271 3.690 3.960 0.001 0.000 0.226 28 G HA3 -0.271 3.690 3.960 0.001 0.000 0.226 28 G C 0.633 175.553 174.900 0.034 0.000 0.992 28 G CA 0.462 45.574 45.100 0.019 0.000 0.632 28 G HN 0.545 nan 8.290 nan 0.000 0.511 29 E N -0.275 119.973 120.200 0.080 0.000 2.072 29 E HA -0.034 4.317 4.350 0.001 0.000 0.191 29 E C 2.463 179.122 176.600 0.098 0.000 0.985 29 E CA 1.402 57.879 56.400 0.129 0.000 0.801 29 E CB -0.109 29.716 29.700 0.209 0.000 0.750 29 E HN 0.521 nan 8.360 nan 0.000 0.452 30 L N 0.851 122.111 121.223 0.061 0.000 2.083 30 L HA -0.130 4.211 4.340 0.001 0.000 0.209 30 L C 2.230 179.014 176.870 -0.143 0.000 1.083 30 L CA 1.968 56.694 54.840 -0.190 0.000 0.752 30 L CB -0.805 41.132 42.059 -0.203 0.000 0.899 30 L HN 0.085 nan 8.230 nan 0.000 0.433 31 T N -0.693 113.820 114.554 -0.069 0.000 2.720 31 T HA -0.192 4.158 4.350 0.001 0.000 0.268 31 T C 1.844 176.503 174.700 -0.069 0.000 1.037 31 T CA 1.490 63.550 62.100 -0.067 0.000 1.144 31 T CB -0.155 68.688 68.868 -0.041 0.000 0.864 31 T HN 0.395 nan 8.240 nan 0.000 0.444 32 Q N 0.329 120.105 119.800 -0.040 0.000 2.079 32 Q HA -0.032 4.309 4.340 0.001 0.000 0.200 32 Q C 2.425 178.392 176.000 -0.055 0.000 0.974 32 Q CA 0.850 56.637 55.803 -0.026 0.000 0.840 32 Q CB -0.695 28.055 28.738 0.020 0.000 0.898 32 Q HN 0.384 nan 8.270 nan 0.000 0.430 33 L N 0.806 121.980 121.223 -0.082 0.000 1.970 33 L HA -0.174 4.166 4.340 0.001 0.000 0.212 33 L C 2.092 178.838 176.870 -0.207 0.000 1.071 33 L CA 1.755 56.508 54.840 -0.144 0.000 0.751 33 L CB -1.226 40.704 42.059 -0.215 0.000 0.889 33 L HN 0.180 nan 8.230 nan 0.000 0.432 34 L N -0.118 120.971 121.223 -0.223 0.000 2.083 34 L HA -0.194 4.146 4.340 0.001 0.000 0.209 34 L C 2.366 179.100 176.870 -0.228 0.000 1.083 34 L CA 1.082 55.763 54.840 -0.265 0.000 0.752 34 L CB -0.790 41.137 42.059 -0.219 0.000 0.899 34 L HN 0.380 nan 8.230 nan 0.000 0.433 35 N N -0.404 118.205 118.700 -0.152 0.000 2.166 35 N HA -0.147 4.594 4.740 0.001 0.000 0.186 35 N C 2.051 177.497 175.510 -0.108 0.000 1.019 35 N CA 1.448 54.432 53.050 -0.109 0.000 0.856 35 N CB -0.256 38.191 38.487 -0.066 0.000 0.993 35 N HN 0.165 nan 8.380 nan 0.000 0.426 36 S N 0.784 116.412 115.700 -0.120 0.000 2.368 36 S HA -0.024 4.447 4.470 0.001 0.000 0.224 36 S C 1.863 176.366 174.600 -0.161 0.000 1.029 36 S CA 0.330 58.462 58.200 -0.113 0.000 0.988 36 S CB -0.229 62.910 63.200 -0.102 0.000 0.838 36 S HN 0.160 nan 8.310 nan 0.000 0.462 37 L N 1.543 122.618 121.223 -0.247 0.000 2.017 37 L HA -0.093 4.247 4.340 0.001 0.000 0.208 37 L C 2.594 179.315 176.870 -0.248 0.000 1.073 37 L CA 1.573 56.210 54.840 -0.338 0.000 0.745 37 L CB -1.175 40.544 42.059 -0.567 0.000 0.894 37 L HN 0.489 nan 8.230 nan 0.000 0.432 38 C N -0.834 118.329 119.300 -0.228 0.000 2.363 38 C HA -0.298 4.162 4.460 0.001 0.000 0.274 38 C C 2.787 177.813 174.990 0.061 0.000 1.183 38 C CA 2.092 61.055 59.018 -0.092 0.000 1.771 38 C CB -1.161 26.524 27.740 -0.092 0.000 2.059 38 C HN 0.672 nan 8.230 nan 0.000 0.455 39 T N 0.736 115.289 114.554 -0.001 0.000 2.720 39 T HA -0.117 4.233 4.350 0.001 0.000 0.268 39 T C 2.095 176.794 174.700 -0.000 0.000 1.037 39 T CA 1.950 64.053 62.100 0.005 0.000 1.144 39 T CB -0.625 68.228 68.868 -0.024 0.000 0.864 39 T HN 0.765 nan 8.240 nan 0.000 0.444 40 A N 0.811 123.608 122.820 -0.039 0.000 1.902 40 A HA -0.046 4.275 4.320 0.001 0.000 0.217 40 A C 2.595 180.185 177.584 0.010 0.000 1.181 40 A CA 1.325 53.334 52.037 -0.047 0.000 0.623 40 A CB -1.010 17.920 19.000 -0.117 0.000 0.818 40 A HN 0.355 nan 8.150 nan 0.000 0.443 41 V N 0.194 120.144 119.914 0.060 0.000 2.343 41 V HA -0.272 3.848 4.120 0.001 0.000 0.247 41 V C 2.447 178.679 176.094 0.230 0.000 1.051 41 V CA 2.368 64.790 62.300 0.202 0.000 1.036 41 V CB -0.620 31.346 31.823 0.238 0.000 0.654 41 V HN 0.560 nan 8.190 nan 0.000 0.451 42 K N 0.141 120.645 120.400 0.173 0.000 2.097 42 K HA -0.090 4.231 4.320 0.001 0.000 0.205 42 K C 2.239 178.840 176.600 0.001 0.000 1.050 42 K CA 1.384 57.706 56.287 0.058 0.000 0.938 42 K CB -0.344 32.150 32.500 -0.009 0.000 0.718 42 K HN 0.483 nan 8.250 nan 0.000 0.442 43 A N 1.315 124.133 122.820 -0.003 0.000 1.968 43 A HA -0.086 4.234 4.320 0.001 0.000 0.217 43 A C 2.067 179.612 177.584 -0.065 0.000 1.169 43 A CA 1.013 53.030 52.037 -0.033 0.000 0.638 43 A CB -0.440 18.542 19.000 -0.030 0.000 0.812 43 A HN 0.140 nan 8.150 nan 0.000 0.446 44 I N -0.882 119.645 120.570 -0.071 0.000 2.202 44 I HA -0.216 3.955 4.170 0.001 0.000 0.242 44 I C 2.838 178.738 176.117 -0.361 0.000 1.091 44 I CA 1.460 62.649 61.300 -0.186 0.000 1.368 44 I CB -0.343 37.568 38.000 -0.147 0.000 1.058 44 I HN 0.402 nan 8.210 nan 0.000 0.410 45 S N 0.062 115.567 115.700 -0.324 0.000 2.359 45 S HA -0.285 4.186 4.470 0.001 0.000 0.223 45 S C 2.317 176.826 174.600 -0.152 0.000 1.039 45 S CA 2.244 60.283 58.200 -0.268 0.000 1.042 45 S CB -0.434 62.801 63.200 0.058 0.000 0.915 45 S HN 0.465 nan 8.310 nan 0.000 0.439 46 S N 0.546 116.187 115.700 -0.097 0.000 2.374 46 S HA -0.106 4.365 4.470 0.001 0.000 0.227 46 S C 2.031 176.586 174.600 -0.074 0.000 1.037 46 S CA 1.659 59.817 58.200 -0.069 0.000 1.024 46 S CB -0.796 62.371 63.200 -0.055 0.000 0.861 46 S HN 0.716 nan 8.310 nan 0.000 0.456 47 A N 0.513 123.274 122.820 -0.098 0.000 1.897 47 A HA 0.051 4.372 4.320 0.001 0.000 0.215 47 A C 2.349 179.879 177.584 -0.089 0.000 1.181 47 A CA 1.570 53.558 52.037 -0.081 0.000 0.620 47 A CB -0.976 17.975 19.000 -0.082 0.000 0.821 47 A HN 0.444 nan 8.150 nan 0.000 0.443 48 V N -0.049 119.771 119.914 -0.157 0.000 2.343 48 V HA -0.218 3.902 4.120 0.001 0.000 0.247 48 V C 2.471 178.522 176.094 -0.072 0.000 1.051 48 V CA 2.210 64.423 62.300 -0.146 0.000 1.036 48 V CB -0.763 30.879 31.823 -0.302 0.000 0.654 48 V HN 0.445 nan 8.190 nan 0.000 0.451 49 R N 0.018 120.479 120.500 -0.064 0.000 2.323 49 R HA 0.106 4.446 4.340 0.001 0.000 0.198 49 R C 0.717 177.005 176.300 -0.020 0.000 0.988 49 R CA 0.043 56.127 56.100 -0.027 0.000 1.041 49 R CB -0.251 30.038 30.300 -0.019 0.000 0.926 49 R HN 0.305 nan 8.270 nan 0.000 0.476 50 K N -1.547 118.840 120.400 -0.022 0.000 3.251 50 K HA -0.159 4.162 4.320 0.001 0.000 0.282 50 K C -0.549 176.054 176.600 0.005 0.000 1.201 50 K CA 0.878 57.163 56.287 -0.004 0.000 0.827 50 K CB -2.451 30.049 32.500 -0.001 0.000 1.286 50 K HN 0.328 nan 8.250 nan 0.000 0.503 51 A N 0.187 123.005 122.820 -0.003 0.000 2.520 51 A HA 0.466 4.786 4.320 0.001 0.000 0.245 51 A C 1.583 179.183 177.584 0.027 0.000 1.072 51 A CA 1.365 53.407 52.037 0.008 0.000 0.761 51 A CB 0.069 19.064 19.000 -0.007 0.000 1.004 51 A HN 1.181 nan 8.150 nan 0.000 0.499 52 G N 1.813 110.652 108.800 0.065 0.000 2.195 52 G HA2 -0.259 3.701 3.960 0.001 0.000 0.246 52 G HA3 -0.259 3.701 3.960 0.001 0.000 0.246 52 G C 0.908 175.904 174.900 0.161 0.000 0.984 52 G CA 0.629 45.798 45.100 0.115 0.000 0.633 52 G HN 1.279 nan 8.290 nan 0.000 0.525 53 I N 1.852 122.492 120.570 0.116 0.000 2.315 53 I HA 0.074 4.244 4.170 0.001 0.000 0.251 53 I C 2.847 179.087 176.117 0.204 0.000 1.125 53 I CA 2.545 63.935 61.300 0.150 0.000 1.392 53 I CB -0.400 37.651 38.000 0.085 0.000 1.065 53 I HN 0.591 nan 8.210 nan 0.000 0.424 54 A N -0.603 122.292 122.820 0.125 0.000 1.978 54 A HA -0.270 4.050 4.320 0.001 0.000 0.220 54 A C 2.232 179.845 177.584 0.047 0.000 1.170 54 A CA 1.932 54.008 52.037 0.065 0.000 0.636 54 A CB -1.102 17.885 19.000 -0.021 0.000 0.810 54 A HN 0.651 nan 8.150 nan 0.000 0.448 55 H N -1.302 117.816 119.070 0.079 0.000 2.462 55 H HA 0.023 4.580 4.556 0.001 0.000 0.292 55 H C 2.040 177.399 175.328 0.051 0.000 1.049 55 H CA 1.290 57.370 56.048 0.053 0.000 1.334 55 H CB -0.050 29.729 29.762 0.029 0.000 1.404 55 H HN 0.487 nan 8.280 nan 0.000 0.544 56 L N 0.348 121.682 121.223 0.185 0.000 2.201 56 L HA -0.178 4.163 4.340 0.001 0.000 0.212 56 L C 0.895 177.720 176.870 -0.076 0.000 1.105 56 L CA 1.110 55.984 54.840 0.056 0.000 0.775 56 L CB -0.048 42.057 42.059 0.077 0.000 0.913 56 L HN 0.144 nan 8.230 nan 0.000 0.440 57 Y N -0.298 120.003 120.300 0.002 0.000 2.625 57 Y HA 0.347 4.898 4.550 0.001 0.000 0.285 57 Y C 1.345 177.229 175.900 -0.027 0.000 1.168 57 Y CA 0.131 58.225 58.100 -0.011 0.000 1.250 57 Y CB 0.344 38.796 38.460 -0.013 0.000 1.130 57 Y HN 0.195 nan 8.280 nan 0.000 0.526 58 G N 0.657 109.484 108.800 0.046 0.000 2.171 58 G HA2 -0.311 3.649 3.960 0.001 0.000 0.238 58 G HA3 -0.311 3.649 3.960 0.001 0.000 0.238 58 G C 1.082 175.966 174.900 -0.026 0.000 1.039 58 G CA 0.475 45.578 45.100 0.005 0.000 0.759 58 G HN 0.565 nan 8.290 nan 0.000 0.501 59 I N -0.368 120.152 120.570 -0.084 0.000 2.361 59 I HA 0.121 4.291 4.170 0.001 0.000 0.251 59 I C 2.213 178.252 176.117 -0.129 0.000 1.133 59 I CA 1.917 63.135 61.300 -0.137 0.000 1.413 59 I CB 0.040 37.894 38.000 -0.244 0.000 1.073 59 I HN 0.452 nan 8.210 nan 0.000 0.424 60 A N 0.652 123.394 122.820 -0.129 0.000 2.610 60 A HA 0.549 4.870 4.320 0.001 0.000 0.286 60 A C 0.719 178.297 177.584 -0.010 0.000 1.306 60 A CA 0.301 52.309 52.037 -0.048 0.000 0.942 60 A CB -0.722 18.278 19.000 0.000 0.000 1.112 60 A HN 0.613 nan 8.150 nan 0.000 0.527 73 L N 2.776 124.003 121.223 0.007 0.000 2.056 73 L HA -0.022 4.318 4.340 0.001 0.000 0.207 73 L C 1.359 178.232 176.870 0.005 0.000 1.078 73 L CA 2.826 57.666 54.840 -0.000 0.000 0.749 73 L CB -0.747 41.311 42.059 -0.001 0.000 0.901 73 L HN 0.505 nan 8.230 nan 0.000 0.433 74 D N -1.477 118.933 120.400 0.016 0.000 2.117 74 D HA -0.168 4.473 4.640 0.001 0.000 0.197 74 D C 2.111 178.427 176.300 0.027 0.000 0.987 74 D CA 1.438 55.454 54.000 0.027 0.000 0.829 74 D CB -0.960 39.856 40.800 0.026 0.000 0.961 74 D HN 0.247 nan 8.370 nan 0.000 0.460 75 V N 0.564 120.488 119.914 0.018 0.000 2.343 75 V HA -0.192 3.928 4.120 0.001 0.000 0.247 75 V C 2.572 178.678 176.094 0.020 0.000 1.051 75 V CA 1.364 63.675 62.300 0.018 0.000 1.036 75 V CB -0.566 31.263 31.823 0.010 0.000 0.654 75 V HN 0.159 nan 8.190 nan 0.000 0.451 76 L N -0.058 121.171 121.223 0.011 0.000 2.046 76 L HA -0.113 4.227 4.340 0.001 0.000 0.208 76 L C 2.520 179.395 176.870 0.009 0.000 1.077 76 L CA 2.207 57.049 54.840 0.003 0.000 0.747 76 L CB -0.741 41.312 42.059 -0.009 0.000 0.896 76 L HN 0.267 nan 8.230 nan 0.000 0.432 77 S N 0.066 115.775 115.700 0.015 0.000 2.365 77 S HA -0.248 4.222 4.470 0.001 0.000 0.225 77 S C 1.836 176.479 174.600 0.072 0.000 1.039 77 S CA 1.697 59.916 58.200 0.032 0.000 1.033 77 S CB -0.722 62.507 63.200 0.048 0.000 0.887 77 S HN 0.629 nan 8.310 nan 0.000 0.447 78 N N 1.406 120.168 118.700 0.103 0.000 2.069 78 N HA -0.141 4.600 4.740 0.001 0.000 0.191 78 N C 1.188 176.773 175.510 0.126 0.000 1.031 78 N CA 1.697 54.851 53.050 0.174 0.000 0.852 78 N CB -0.363 38.195 38.487 0.118 0.000 1.018 78 N HN 0.199 nan 8.380 nan 0.000 0.423 79 D N -0.037 120.401 120.400 0.063 0.000 2.123 79 D HA -0.123 4.518 4.640 0.001 0.000 0.196 79 D C 2.055 178.359 176.300 0.006 0.000 0.992 79 D CA 0.729 54.749 54.000 0.033 0.000 0.833 79 D CB -0.384 40.426 40.800 0.016 0.000 0.954 79 D HN 0.315 nan 8.370 nan 0.000 0.455 80 L N 0.189 121.407 121.223 -0.007 0.000 2.012 80 L HA -0.169 4.171 4.340 0.001 0.000 0.210 80 L C 2.551 179.373 176.870 -0.080 0.000 1.073 80 L CA 0.771 55.590 54.840 -0.036 0.000 0.748 80 L CB -0.403 41.636 42.059 -0.034 0.000 0.891 80 L HN -0.037 nan 8.230 nan 0.000 0.431 81 V N -1.020 118.826 119.914 -0.113 0.000 2.307 81 V HA -0.267 3.853 4.120 0.001 0.000 0.245 81 V C 2.560 178.481 176.094 -0.289 0.000 1.045 81 V CA 1.385 63.500 62.300 -0.309 0.000 1.024 81 V CB -0.409 31.050 31.823 -0.607 0.000 0.651 81 V HN 0.339 nan 8.190 nan 0.000 0.449 82 M N 0.368 119.911 119.600 -0.095 0.000 2.065 82 M HA -0.192 4.289 4.480 0.001 0.000 0.259 82 M C 2.167 178.448 176.300 -0.031 0.000 1.069 82 M CA 2.141 57.454 55.300 0.022 0.000 1.110 82 M CB -1.653 31.019 32.600 0.120 0.000 1.328 82 M HN 0.497 nan 8.290 nan 0.000 0.405 83 N N -0.182 118.498 118.700 -0.034 0.000 2.120 83 N HA -0.127 4.613 4.740 0.001 0.000 0.188 83 N C 1.576 177.051 175.510 -0.059 0.000 1.024 83 N CA 1.367 54.393 53.050 -0.039 0.000 0.852 83 N CB 0.063 38.533 38.487 -0.028 0.000 1.003 83 N HN 0.060 nan 8.380 nan 0.000 0.424 84 M N 0.298 119.851 119.600 -0.079 0.000 2.086 84 M HA -0.061 4.419 4.480 0.001 0.000 0.261 84 M C 2.021 178.264 176.300 -0.096 0.000 1.067 84 M CA 1.134 56.383 55.300 -0.085 0.000 1.116 84 M CB -1.222 31.315 32.600 -0.105 0.000 1.348 84 M HN 0.261 nan 8.290 nan 0.000 0.407 85 L N -0.448 120.694 121.223 -0.135 0.000 2.012 85 L HA -0.280 4.061 4.340 0.001 0.000 0.210 85 L C 2.440 179.262 176.870 -0.080 0.000 1.073 85 L CA 1.447 56.215 54.840 -0.121 0.000 0.748 85 L CB -0.725 41.241 42.059 -0.156 0.000 0.891 85 L HN 0.321 nan 8.230 nan 0.000 0.431 86 K N 0.152 120.502 120.400 -0.083 0.000 2.032 86 K HA -0.155 4.166 4.320 0.001 0.000 0.209 86 K C 2.076 178.554 176.600 -0.204 0.000 1.048 86 K CA 1.857 58.072 56.287 -0.119 0.000 0.927 86 K CB -0.253 32.188 32.500 -0.099 0.000 0.712 86 K HN 0.352 nan 8.250 nan 0.000 0.441 87 S N 0.406 116.026 115.700 -0.133 0.000 2.607 87 S HA -0.053 4.418 4.470 0.001 0.000 0.224 87 S C 1.741 176.397 174.600 0.094 0.000 0.969 87 S CA 0.819 58.963 58.200 -0.093 0.000 0.927 87 S CB -0.141 63.065 63.200 0.010 0.000 0.772 87 S HN 0.276 nan 8.310 nan 0.000 0.533 88 S N 0.612 116.337 115.700 0.042 0.000 2.522 88 S HA 0.094 4.565 4.470 0.001 0.000 0.227 88 S C 0.755 175.528 174.600 0.287 0.000 0.986 88 S CA 0.148 58.425 58.200 0.128 0.000 0.929 88 S CB -1.119 62.096 63.200 0.025 0.000 0.769 88 S HN 0.497 nan 8.310 nan 0.000 0.529 89 F N -0.496 119.457 119.950 0.005 0.000 2.871 89 F HA -0.295 4.232 4.527 0.001 0.000 0.326 89 F C 1.484 177.307 175.800 0.039 0.000 0.675 89 F CA 0.366 58.377 58.000 0.017 0.000 1.188 89 F CB -1.676 37.331 39.000 0.011 0.000 1.567 89 F HN 0.417 nan 8.300 nan 0.000 0.325 90 A N -0.914 122.003 122.820 0.162 0.000 2.343 90 A HA 0.436 4.757 4.320 0.001 0.000 0.223 90 A C 1.097 178.806 177.584 0.208 0.000 1.214 90 A CA 0.957 53.113 52.037 0.197 0.000 0.900 90 A CB -0.013 19.096 19.000 0.181 0.000 0.942 90 A HN 0.400 nan 8.150 nan 0.000 0.507 91 T N -4.591 110.028 114.554 0.109 0.000 2.940 91 T HA 0.468 4.818 4.350 0.001 0.000 0.288 91 T C 0.531 175.266 174.700 0.058 0.000 1.045 91 T CA -0.045 62.120 62.100 0.108 0.000 1.018 91 T CB 1.482 70.398 68.868 0.080 0.000 1.151 91 T HN 0.725 nan 8.240 nan 0.000 0.529 92 C N -0.491 118.849 119.300 0.067 0.000 4.160 92 C HA 0.632 5.092 4.460 0.001 0.000 0.545 92 C C -0.317 174.698 174.990 0.043 0.000 1.470 92 C CA -0.329 58.711 59.018 0.037 0.000 2.412 92 C CB -0.422 27.333 27.740 0.025 0.000 3.601 92 C HN 0.668 nan 8.230 nan 0.000 0.589 93 V N 2.526 122.483 119.914 0.071 0.000 2.569 93 V HA 0.536 4.656 4.120 0.001 0.000 0.301 93 V C -1.003 175.158 176.094 0.112 0.000 1.044 93 V CA -0.132 62.212 62.300 0.072 0.000 0.874 93 V CB 1.736 33.593 31.823 0.056 0.000 1.002 93 V HN 0.402 nan 8.190 nan 0.000 0.424 94 L N 5.277 126.569 121.223 0.114 0.000 2.325 94 L HA 0.699 5.040 4.340 0.001 0.000 0.281 94 L C -0.687 176.234 176.870 0.085 0.000 1.004 94 L CA -0.808 54.143 54.840 0.184 0.000 0.823 94 L CB 2.088 44.306 42.059 0.264 0.000 1.236 94 L HN 0.341 nan 8.230 nan 0.000 0.415 95 V N 2.012 121.945 119.914 0.032 0.000 2.435 95 V HA 0.538 4.658 4.120 0.001 0.000 0.290 95 V C -0.057 175.719 176.094 -0.530 0.000 1.030 95 V CA -0.272 61.948 62.300 -0.134 0.000 0.881 95 V CB 1.855 33.658 31.823 -0.033 0.000 0.983 95 V HN 0.801 nan 8.190 nan 0.000 0.445 96 S N 2.289 117.620 115.700 -0.615 0.000 2.536 96 S HA 0.340 4.810 4.470 0.001 0.000 0.287 96 S C 0.751 174.936 174.600 -0.692 0.000 1.101 96 S CA -0.503 57.091 58.200 -1.009 0.000 0.950 96 S CB 1.917 64.566 63.200 -0.918 0.000 1.056 96 S HN 0.837 nan 8.310 nan 0.000 0.481 97 E N 2.081 121.682 120.200 -0.997 0.000 2.130 97 E HA -0.178 4.173 4.350 0.001 0.000 0.196 97 E C 0.873 177.343 176.600 -0.216 0.000 0.998 97 E CA 1.520 57.588 56.400 -0.552 0.000 0.806 97 E CB 0.027 29.487 29.700 -0.400 0.000 0.738 97 E HN 0.723 nan 8.360 nan 0.000 0.459 98 E N 0.707 120.774 120.200 -0.221 0.000 2.418 98 E HA -0.044 4.306 4.350 0.001 0.000 0.197 98 E C -0.057 176.487 176.600 -0.093 0.000 1.026 98 E CA 0.531 56.860 56.400 -0.117 0.000 0.862 98 E CB 0.064 29.722 29.700 -0.071 0.000 0.799 98 E HN 0.274 nan 8.360 nan 0.000 0.518 99 D N 0.274 120.623 120.400 -0.084 0.000 2.505 99 D HA 0.107 4.748 4.640 0.001 0.000 0.249 99 D C 0.717 177.029 176.300 0.021 0.000 1.082 99 D CA -0.344 53.638 54.000 -0.031 0.000 0.839 99 D CB 2.244 43.033 40.800 -0.018 0.000 1.317 99 D HN -0.191 nan 8.370 nan 0.000 0.497 100 K N 0.940 121.302 120.400 -0.064 0.000 2.032 100 K HA -0.097 4.224 4.320 0.001 0.000 0.209 100 K C 0.349 176.844 176.600 -0.174 0.000 1.048 100 K CA 1.164 57.320 56.287 -0.219 0.000 0.927 100 K CB 0.272 32.543 32.500 -0.382 0.000 0.712 100 K HN 0.492 nan 8.250 nan 0.000 0.441 101 H N -1.401 117.742 119.070 0.122 0.000 2.670 101 H HA 0.344 4.901 4.556 0.001 0.000 0.361 101 H C -0.711 174.641 175.328 0.041 0.000 1.169 101 H CA -0.692 55.404 56.048 0.081 0.000 1.198 101 H CB 1.620 31.409 29.762 0.044 0.000 1.700 101 H HN 0.183 nan 8.280 nan 0.000 0.542 102 A N 2.251 125.154 122.820 0.137 0.000 2.498 102 A HA 0.179 4.499 4.320 0.001 0.000 0.239 102 A C 0.299 177.926 177.584 0.072 0.000 1.068 102 A CA -0.273 51.801 52.037 0.061 0.000 0.766 102 A CB -0.221 18.801 19.000 0.036 0.000 1.003 102 A HN 0.419 nan 8.150 nan 0.000 0.497 103 I N 3.249 123.852 120.570 0.055 0.000 2.395 103 I HA 0.176 4.346 4.170 0.001 0.000 0.289 103 I C -0.026 176.117 176.117 0.043 0.000 1.023 103 I CA -0.444 60.887 61.300 0.053 0.000 1.350 103 I CB 0.613 38.651 38.000 0.063 0.000 1.409 103 I HN 0.311 nan 8.210 nan 0.000 0.507 104 I N 7.007 127.594 120.570 0.028 0.000 2.312 104 I HA 0.242 4.412 4.170 0.001 0.000 0.290 104 I C 0.357 176.477 176.117 0.005 0.000 1.008 104 I CA -0.773 60.537 61.300 0.017 0.000 1.226 104 I CB 1.131 39.136 38.000 0.008 0.000 1.371 104 I HN 0.106 nan 8.210 nan 0.000 0.468 105 V N 6.674 126.589 119.914 0.001 0.000 2.673 105 V HA -0.031 4.090 4.120 0.001 0.000 0.303 105 V C 0.989 177.062 176.094 -0.036 0.000 1.046 105 V CA -0.450 61.835 62.300 -0.025 0.000 1.126 105 V CB 0.353 32.155 31.823 -0.034 0.000 0.934 105 V HN 0.885 nan 8.190 nan 0.000 0.487 106 E N 6.403 126.571 120.200 -0.053 0.000 2.404 106 E HA 0.100 4.450 4.350 0.001 0.000 0.261 106 E C -2.013 174.559 176.600 -0.047 0.000 1.074 106 E CA -1.252 55.122 56.400 -0.044 0.000 0.917 106 E CB 0.346 30.019 29.700 -0.046 0.000 0.965 106 E HN 0.369 nan 8.360 nan 0.000 0.433 107 P HA -0.213 nan 4.420 nan 0.000 0.216 107 P C 0.560 177.858 177.300 -0.004 0.000 1.153 107 P CA 1.598 64.692 63.100 -0.010 0.000 0.858 107 P CB 0.131 31.831 31.700 0.000 0.000 0.789 108 E N -0.563 119.633 120.200 -0.006 0.000 2.204 108 E HA -0.113 4.238 4.350 0.001 0.000 0.194 108 E C 1.256 177.845 176.600 -0.018 0.000 0.989 108 E CA 0.874 57.295 56.400 0.036 0.000 0.824 108 E CB -0.249 29.481 29.700 0.051 0.000 0.756 108 E HN 0.348 nan 8.360 nan 0.000 0.477 109 K N 0.458 120.721 120.400 -0.228 0.000 2.397 109 K HA 0.155 4.475 4.320 0.001 0.000 0.202 109 K C 0.277 176.675 176.600 -0.336 0.000 1.022 109 K CA -0.238 55.661 56.287 -0.646 0.000 1.141 109 K CB 0.556 32.657 32.500 -0.666 0.000 0.857 109 K HN -0.106 nan 8.250 nan 0.000 0.514 110 R N 1.148 121.584 120.500 -0.106 0.000 2.340 110 R HA 0.186 4.526 4.340 0.001 0.000 0.300 110 R C -0.077 176.243 176.300 0.034 0.000 1.069 110 R CA -0.035 56.047 56.100 -0.031 0.000 0.984 110 R CB 0.735 31.029 30.300 -0.012 0.000 1.003 110 R HN 0.207 nan 8.270 nan 0.000 0.459 111 G N 1.643 110.468 108.800 0.042 0.000 3.211 111 G HA2 0.164 4.124 3.960 0.001 0.000 0.262 111 G HA3 0.164 4.124 3.960 0.001 0.000 0.262 111 G C -0.457 174.455 174.900 0.021 0.000 1.352 111 G CA -0.615 44.527 45.100 0.070 0.000 1.004 111 G HN 0.648 nan 8.290 nan 0.000 0.559 112 K N -1.134 119.237 120.400 -0.047 0.000 2.387 112 K HA 0.256 4.577 4.320 0.001 0.000 0.198 112 K C -0.900 175.525 176.600 -0.292 0.000 1.022 112 K CA -0.062 56.101 56.287 -0.207 0.000 1.128 112 K CB 0.124 32.434 32.500 -0.317 0.000 0.853 112 K HN 0.316 nan 8.250 nan 0.000 0.523 113 Y N 0.758 121.084 120.300 0.044 0.000 2.409 113 Y HA 0.342 4.893 4.550 0.001 0.000 0.339 113 Y C -0.091 175.856 175.900 0.078 0.000 1.033 113 Y CA -1.197 56.939 58.100 0.060 0.000 1.094 113 Y CB 1.970 40.456 38.460 0.043 0.000 1.210 113 Y HN -0.287 nan 8.280 nan 0.000 0.456 114 V N 4.134 124.229 119.914 0.302 0.000 2.472 114 V HA 0.560 4.681 4.120 0.001 0.000 0.290 114 V C -0.526 175.749 176.094 0.302 0.000 1.037 114 V CA -0.816 61.638 62.300 0.257 0.000 0.908 114 V CB 1.371 33.333 31.823 0.231 0.000 0.985 114 V HN 0.515 nan 8.190 nan 0.000 0.454 115 V N 3.062 123.137 119.914 0.268 0.000 2.588 115 V HA 0.470 4.591 4.120 0.001 0.000 0.304 115 V C -0.443 175.877 176.094 0.377 0.000 1.042 115 V CA -0.497 61.983 62.300 0.300 0.000 0.877 115 V CB 1.867 33.828 31.823 0.229 0.000 0.996 115 V HN 0.981 nan 8.190 nan 0.000 0.425 116 C N 5.718 125.252 119.300 0.391 0.000 2.379 116 C HA 0.920 5.380 4.460 0.001 0.000 0.323 116 C C -0.388 174.849 174.990 0.412 0.000 1.262 116 C CA -0.844 58.369 59.018 0.326 0.000 1.581 116 C CB 0.002 27.949 27.740 0.344 0.000 2.221 116 C HN 0.868 nan 8.230 nan 0.000 0.497 117 F N 0.056 120.070 119.950 0.106 0.000 2.645 117 F HA 0.667 5.195 4.527 0.001 0.000 0.310 117 F C -1.111 174.622 175.800 -0.112 0.000 1.102 117 F CA -0.999 57.054 58.000 0.088 0.000 0.952 117 F CB 1.135 40.199 39.000 0.106 0.000 1.326 117 F HN 0.331 nan 8.300 nan 0.000 0.456 118 D N 3.382 123.895 120.400 0.187 0.000 2.453 118 D HA 0.344 4.984 4.640 0.001 0.000 0.238 118 D C -1.979 174.468 176.300 0.246 0.000 1.088 118 D CA -2.190 51.847 54.000 0.062 0.000 0.854 118 D CB 2.427 43.315 40.800 0.147 0.000 1.076 118 D HN 0.328 nan 8.370 nan 0.000 0.533 119 P HA -0.015 nan 4.420 nan 0.000 0.222 119 P C 0.486 177.916 177.300 0.217 0.000 1.153 119 P CA 0.190 63.477 63.100 0.311 0.000 0.798 119 P CB 1.028 32.916 31.700 0.314 0.000 0.796 120 L N 0.440 121.761 121.223 0.163 0.000 2.470 120 L HA 0.388 4.728 4.340 0.001 0.000 0.256 120 L C -0.937 176.009 176.870 0.127 0.000 1.357 120 L CA -0.987 53.948 54.840 0.157 0.000 0.902 120 L CB 0.325 42.447 42.059 0.105 0.000 1.121 120 L HN -0.296 nan 8.230 nan 0.000 0.507 121 D N 1.830 122.310 120.400 0.133 0.000 2.450 121 D HA 0.443 5.083 4.640 0.001 0.000 0.247 121 D C 1.309 177.655 176.300 0.077 0.000 1.162 121 D CA 1.853 55.910 54.000 0.094 0.000 0.879 121 D CB 0.717 41.560 40.800 0.072 0.000 1.163 121 D HN 0.765 nan 8.370 nan 0.000 0.472 122 G N 2.314 111.154 108.800 0.067 0.000 2.157 122 G HA2 -0.330 3.631 3.960 0.001 0.000 0.248 122 G HA3 -0.330 3.631 3.960 0.001 0.000 0.248 122 G C 1.088 176.025 174.900 0.061 0.000 0.979 122 G CA 0.627 45.762 45.100 0.059 0.000 0.650 122 G HN 0.736 nan 8.290 nan 0.000 0.529 123 S N 0.455 116.193 115.700 0.064 0.000 2.515 123 S HA 0.047 4.518 4.470 0.001 0.000 0.231 123 S C 2.445 177.074 174.600 0.048 0.000 0.987 123 S CA 1.568 59.802 58.200 0.056 0.000 0.936 123 S CB -0.230 63.002 63.200 0.053 0.000 0.766 123 S HN 1.714 nan 8.310 nan 0.000 0.528 124 S N 1.992 117.723 115.700 0.050 0.000 2.469 124 S HA -0.022 4.448 4.470 0.001 0.000 0.238 124 S C 1.060 175.689 174.600 0.048 0.000 0.998 124 S CA 0.971 59.199 58.200 0.048 0.000 0.957 124 S CB -0.755 62.477 63.200 0.054 0.000 0.764 124 S HN 0.769 nan 8.310 nan 0.000 0.514 125 N N -0.137 118.593 118.700 0.050 0.000 2.238 125 N HA 0.414 5.154 4.740 0.001 0.000 0.235 125 N C 0.877 176.412 175.510 0.041 0.000 1.209 125 N CA -0.021 53.056 53.050 0.046 0.000 0.879 125 N CB 0.253 38.770 38.487 0.050 0.000 1.136 125 N HN 0.270 nan 8.380 nan 0.000 0.517 126 I N 0.969 121.564 120.570 0.042 0.000 2.530 126 I HA -0.264 3.907 4.170 0.001 0.000 0.257 126 I C 1.332 177.470 176.117 0.034 0.000 1.179 126 I CA 1.222 62.546 61.300 0.039 0.000 1.440 126 I CB 0.116 38.139 38.000 0.039 0.000 1.087 126 I HN 0.153 nan 8.210 nan 0.000 0.440 127 D N 0.371 120.791 120.400 0.034 0.000 2.203 127 D HA -0.233 4.407 4.640 0.001 0.000 0.199 127 D C 1.984 178.301 176.300 0.029 0.000 0.997 127 D CA 1.691 55.711 54.000 0.033 0.000 0.863 127 D CB -0.182 40.638 40.800 0.033 0.000 0.928 127 D HN 0.614 nan 8.370 nan 0.000 0.458 128 C N -1.122 118.196 119.300 0.030 0.000 2.855 128 C HA 0.448 4.909 4.460 0.001 0.000 0.279 128 C C 1.370 176.375 174.990 0.025 0.000 1.270 128 C CA -0.549 58.485 59.018 0.026 0.000 1.702 128 C CB -1.069 26.688 27.740 0.028 0.000 1.949 128 C HN 0.391 nan 8.230 nan 0.000 0.618 129 L N -0.717 120.522 121.223 0.028 0.000 4.351 129 L HA -0.148 4.193 4.340 0.001 0.000 0.410 129 L C 0.646 177.536 176.870 0.033 0.000 1.150 129 L CA 0.339 55.196 54.840 0.028 0.000 0.961 129 L CB -2.363 39.710 42.059 0.022 0.000 2.130 129 L HN 0.495 nan 8.230 nan 0.000 0.787 130 V N 0.876 120.811 119.914 0.034 0.000 3.032 130 V HA 0.108 4.228 4.120 0.001 0.000 0.307 130 V C 1.366 177.485 176.094 0.043 0.000 1.097 130 V CA 0.742 63.060 62.300 0.031 0.000 1.191 130 V CB 1.655 33.494 31.823 0.026 0.000 0.964 130 V HN 0.362 nan 8.190 nan 0.000 0.494 131 S N 4.298 120.020 115.700 0.037 0.000 2.552 131 S HA 0.329 4.799 4.470 0.001 0.000 0.289 131 S C -0.201 174.435 174.600 0.060 0.000 1.304 131 S CA 0.073 58.304 58.200 0.051 0.000 1.063 131 S CB 0.735 63.947 63.200 0.020 0.000 0.848 131 S HN 1.066 nan 8.310 nan 0.000 0.499 132 V N 0.263 120.253 119.914 0.126 0.000 3.158 132 V HA 1.105 5.225 4.120 0.001 0.000 0.315 132 V C 0.318 176.526 176.094 0.190 0.000 1.148 132 V CA -0.645 61.749 62.300 0.156 0.000 1.042 132 V CB 1.637 33.574 31.823 0.189 0.000 1.101 132 V HN 0.954 nan 8.190 nan 0.000 0.448 133 G N -0.718 108.184 108.800 0.171 0.000 2.660 133 G HA2 0.620 4.580 3.960 0.001 0.000 0.290 133 G HA3 0.620 4.580 3.960 0.001 0.000 0.290 133 G C -1.232 173.769 174.900 0.169 0.000 1.432 133 G CA -0.447 44.660 45.100 0.012 0.000 0.807 133 G HN 0.839 nan 8.290 nan 0.000 0.485 134 T N 0.747 115.378 114.554 0.128 0.000 2.823 134 T HA 0.636 4.986 4.350 0.001 0.000 0.279 134 T C -0.152 174.693 174.700 0.242 0.000 0.998 134 T CA -0.126 62.122 62.100 0.247 0.000 0.994 134 T CB 1.069 70.121 68.868 0.307 0.000 0.960 134 T HN 0.397 nan 8.240 nan 0.000 0.448 135 I N 4.126 124.853 120.570 0.261 0.000 2.433 135 I HA 0.661 4.831 4.170 0.001 0.000 0.292 135 I C -0.865 175.449 176.117 0.329 0.000 1.001 135 I CA -1.139 60.290 61.300 0.215 0.000 1.119 135 I CB 1.447 39.531 38.000 0.139 0.000 1.289 135 I HN 0.640 nan 8.210 nan 0.000 0.438 136 F N 2.777 122.813 119.950 0.142 0.000 2.601 136 F HA 0.948 5.475 4.527 0.000 0.000 0.309 136 F C -0.422 175.405 175.800 0.045 0.000 1.089 136 F CA -0.869 57.207 58.000 0.127 0.000 0.940 136 F CB 1.728 40.753 39.000 0.042 0.000 1.273 136 F HN 0.438 nan 8.300 nan 0.000 0.450 137 G N 2.446 111.341 108.800 0.158 0.000 2.662 137 G HA2 0.688 4.649 3.960 0.001 0.000 0.302 137 G HA3 0.688 4.649 3.960 0.001 0.000 0.302 137 G C -1.956 172.917 174.900 -0.044 0.000 1.389 137 G CA -0.967 44.089 45.100 -0.073 0.000 0.998 137 G HN 0.796 nan 8.290 nan 0.000 0.502 138 I N 1.004 121.429 120.570 -0.242 0.000 2.474 138 I HA 0.454 4.625 4.170 0.001 0.000 0.294 138 I C -1.067 174.840 176.117 -0.351 0.000 1.005 138 I CA -0.863 60.343 61.300 -0.157 0.000 1.113 138 I CB 1.977 39.913 38.000 -0.106 0.000 1.289 138 I HN 0.398 nan 8.210 nan 0.000 0.436 139 Y N 3.784 124.166 120.300 0.137 0.000 2.485 139 Y HA 0.550 5.101 4.550 0.001 0.000 0.345 139 Y C 0.061 176.104 175.900 0.238 0.000 0.998 139 Y CA -0.856 57.329 58.100 0.142 0.000 1.059 139 Y CB 1.669 40.177 38.460 0.080 0.000 1.234 139 Y HN 0.416 nan 8.280 nan 0.000 0.461 140 R N 2.650 123.338 120.500 0.314 0.000 2.265 140 R HA 0.222 4.563 4.340 0.001 0.000 0.314 140 R C -0.458 175.869 176.300 0.044 0.000 1.053 140 R CA -0.660 55.483 56.100 0.072 0.000 0.931 140 R CB 0.610 30.913 30.300 0.005 0.000 1.024 140 R HN 0.639 nan 8.270 nan 0.000 0.457 141 K N 4.334 124.715 120.400 -0.033 0.000 2.312 141 K HA 0.005 4.325 4.320 0.001 0.000 0.287 141 K C 0.310 176.881 176.600 -0.049 0.000 1.062 141 K CA -0.008 56.264 56.287 -0.025 0.000 0.934 141 K CB 1.083 33.568 32.500 -0.026 0.000 1.027 141 K HN 0.582 nan 8.250 nan 0.000 0.478 142 K N 2.631 123.016 120.400 -0.025 0.000 2.121 142 K HA -0.015 4.305 4.320 0.001 0.000 0.203 142 K C 0.275 176.862 176.600 -0.023 0.000 1.041 142 K CA 0.483 56.755 56.287 -0.025 0.000 0.969 142 K CB -0.074 32.421 32.500 -0.008 0.000 0.799 142 K HN 0.718 nan 8.250 nan 0.000 0.456 143 S N 0.437 116.126 115.700 -0.017 0.000 2.549 143 S HA -0.078 4.393 4.470 0.001 0.000 0.278 143 S C 0.867 175.458 174.600 -0.016 0.000 1.344 143 S CA 0.248 58.439 58.200 -0.015 0.000 1.025 143 S CB 0.782 63.974 63.200 -0.013 0.000 0.851 143 S HN 0.456 nan 8.310 nan 0.000 0.530 144 T N -2.449 112.098 114.554 -0.012 0.000 3.144 144 T HA 0.162 4.513 4.350 0.001 0.000 0.249 144 T C -0.169 174.526 174.700 -0.009 0.000 1.089 144 T CA -0.426 61.667 62.100 -0.011 0.000 0.989 144 T CB -0.468 68.395 68.868 -0.009 0.000 0.992 144 T HN 0.552 nan 8.240 nan 0.000 0.540 145 D N 2.675 123.070 120.400 -0.010 0.000 2.400 145 D HA 0.088 4.728 4.640 0.001 0.000 0.238 145 D C 0.350 176.645 176.300 -0.008 0.000 1.157 145 D CA -0.024 53.971 54.000 -0.009 0.000 0.889 145 D CB 0.591 41.386 40.800 -0.009 0.000 1.199 145 D HN 0.527 nan 8.370 nan 0.000 0.436 146 E N 1.904 122.100 120.200 -0.007 0.000 2.465 146 E HA 0.018 4.368 4.350 0.001 0.000 0.260 146 E C -2.028 174.569 176.600 -0.006 0.000 0.980 146 E CA -1.277 55.120 56.400 -0.006 0.000 0.927 146 E CB 0.415 30.112 29.700 -0.006 0.000 0.934 146 E HN 0.109 nan 8.360 nan 0.000 0.459 147 P HA -0.059 nan 4.420 nan 0.000 0.266 147 P C -1.068 176.231 177.300 -0.001 0.000 1.193 147 P CA 0.140 63.239 63.100 -0.001 0.000 0.770 147 P CB 0.911 32.614 31.700 0.004 0.000 0.836 148 S N -0.742 114.958 115.700 -0.001 0.000 2.596 148 S HA 0.204 4.674 4.470 0.001 0.000 0.270 148 S C 0.983 175.584 174.600 0.001 0.000 1.155 148 S CA -0.699 57.501 58.200 -0.001 0.000 0.827 148 S CB 1.563 64.759 63.200 -0.005 0.000 1.130 148 S HN 0.448 nan 8.310 nan 0.000 0.467 149 E N 1.070 121.274 120.200 0.007 0.000 2.187 149 E HA -0.216 4.134 4.350 0.001 0.000 0.199 149 E C 1.288 177.880 176.600 -0.014 0.000 1.004 149 E CA 1.665 58.070 56.400 0.009 0.000 0.813 149 E CB -0.235 29.484 29.700 0.032 0.000 0.736 149 E HN 0.661 nan 8.360 nan 0.000 0.468 150 K N 0.244 120.634 120.400 -0.017 0.000 2.439 150 K HA -0.071 4.249 4.320 0.001 0.000 0.197 150 K C 1.385 177.954 176.600 -0.050 0.000 1.041 150 K CA 0.905 57.173 56.287 -0.032 0.000 0.970 150 K CB 0.193 32.679 32.500 -0.023 0.000 0.773 150 K HN 0.177 nan 8.250 nan 0.000 0.479 151 D N 0.906 121.281 120.400 -0.041 0.000 2.264 151 D HA -0.106 4.534 4.640 0.001 0.000 0.208 151 D C 1.587 177.827 176.300 -0.100 0.000 0.966 151 D CA 0.856 54.825 54.000 -0.053 0.000 0.864 151 D CB 0.151 40.939 40.800 -0.021 0.000 0.933 151 D HN 0.239 nan 8.370 nan 0.000 0.499 152 A N 0.258 123.023 122.820 -0.092 0.000 2.169 152 A HA 0.048 4.369 4.320 0.001 0.000 0.212 152 A C 1.388 178.841 177.584 -0.220 0.000 1.153 152 A CA -0.023 51.929 52.037 -0.142 0.000 0.756 152 A CB -0.228 18.738 19.000 -0.056 0.000 0.813 152 A HN 0.160 nan 8.150 nan 0.000 0.471 153 L N 1.463 122.589 121.223 -0.163 0.000 2.382 153 L HA 0.161 4.501 4.340 0.001 0.000 0.259 153 L C -0.161 176.604 176.870 -0.175 0.000 1.291 153 L CA 0.127 54.880 54.840 -0.145 0.000 1.176 153 L CB -0.516 41.491 42.059 -0.087 0.000 1.373 153 L HN 0.430 nan 8.230 nan 0.000 0.426 154 Q N 2.655 122.294 119.800 -0.269 0.000 2.389 154 Q HA 0.481 4.821 4.340 0.001 0.000 0.277 154 Q C -2.490 173.404 176.000 -0.178 0.000 1.082 154 Q CA -1.917 53.719 55.803 -0.279 0.000 0.810 154 Q CB 3.354 31.759 28.738 -0.556 0.000 1.374 154 Q HN 0.127 nan 8.270 nan 0.000 0.422 155 P HA 0.017 nan 4.420 nan 0.000 0.275 155 P C 0.427 177.825 177.300 0.163 0.000 1.228 155 P CA 0.106 63.230 63.100 0.040 0.000 0.786 155 P CB 0.749 32.476 31.700 0.045 0.000 0.927 156 G N 2.787 111.698 108.800 0.184 0.000 2.462 156 G HA2 -0.255 3.706 3.960 0.001 0.000 0.220 156 G HA3 -0.255 3.706 3.960 0.001 0.000 0.220 156 G C 1.507 176.544 174.900 0.227 0.000 1.121 156 G CA 0.187 45.433 45.100 0.243 0.000 0.758 156 G HN 0.388 nan 8.290 nan 0.000 0.559 157 R N 0.546 121.157 120.500 0.184 0.000 2.211 157 R HA -0.061 4.279 4.340 0.001 0.000 0.240 157 R C 1.513 177.924 176.300 0.186 0.000 1.144 157 R CA 0.932 57.134 56.100 0.169 0.000 0.992 157 R CB -0.497 29.872 30.300 0.115 0.000 0.869 157 R HN 0.319 nan 8.270 nan 0.000 0.462 158 N N 0.133 118.973 118.700 0.233 0.000 2.398 158 N HA 0.058 4.798 4.740 0.001 0.000 0.188 158 N C 0.217 175.853 175.510 0.210 0.000 1.122 158 N CA 0.049 53.252 53.050 0.255 0.000 0.866 158 N CB 0.106 38.770 38.487 0.296 0.000 0.970 158 N HN 0.107 nan 8.380 nan 0.000 0.462 159 L N 0.538 121.755 121.223 -0.009 0.000 2.525 159 L HA -0.045 4.296 4.340 0.001 0.000 0.278 159 L C 1.392 178.070 176.870 -0.319 0.000 1.218 159 L CA -0.173 54.347 54.840 -0.532 0.000 0.878 159 L CB 0.815 42.341 42.059 -0.887 0.000 1.127 159 L HN -0.063 nan 8.230 nan 0.000 0.492 160 V N 2.511 122.247 119.914 -0.297 0.000 2.685 160 V HA 0.227 4.347 4.120 0.001 0.000 0.244 160 V C 0.693 176.696 176.094 -0.151 0.000 1.054 160 V CA 1.188 63.429 62.300 -0.098 0.000 1.076 160 V CB 0.085 31.934 31.823 0.042 0.000 0.725 160 V HN 0.865 nan 8.190 nan 0.000 0.467 161 A N -1.012 121.620 122.820 -0.314 0.000 2.612 161 A HA 0.935 5.255 4.320 0.001 0.000 0.293 161 A C -1.020 176.347 177.584 -0.362 0.000 1.075 161 A CA 0.109 52.014 52.037 -0.221 0.000 0.680 161 A CB 1.696 20.674 19.000 -0.037 0.000 1.279 161 A HN 0.844 nan 8.150 nan 0.000 0.411 162 A N -0.612 122.041 122.820 -0.278 0.000 2.601 162 A HA 1.042 5.363 4.320 0.001 0.000 0.291 162 A C -0.042 177.198 177.584 -0.572 0.000 1.075 162 A CA 0.263 52.033 52.037 -0.444 0.000 0.671 162 A CB 0.803 19.535 19.000 -0.447 0.000 1.277 162 A HN 2.840 nan 8.150 nan 0.000 0.417 163 G N -1.182 106.965 108.800 -1.089 0.000 2.367 163 G HA2 0.671 4.632 3.960 0.001 0.000 0.272 163 G HA3 0.671 4.632 3.960 0.001 0.000 0.272 163 G C -1.398 173.012 174.900 -0.816 0.000 1.271 163 G CA 0.626 45.226 45.100 -0.834 0.000 0.893 163 G HN 2.397 nan 8.290 nan 0.000 0.485 164 Y N -2.476 117.585 120.300 -0.399 0.000 2.677 164 Y HA 0.852 5.402 4.550 0.001 0.000 0.334 164 Y C -0.448 175.409 175.900 -0.071 0.000 1.196 164 Y CA -1.287 56.720 58.100 -0.155 0.000 1.059 164 Y CB 1.132 39.493 38.460 -0.166 0.000 1.315 164 Y HN 1.625 nan 8.280 nan 0.000 0.455 165 A N 2.273 125.163 122.820 0.117 0.000 2.330 165 A HA 0.719 5.040 4.320 0.001 0.000 0.313 165 A C -2.061 175.305 177.584 -0.362 0.000 1.124 165 A CA -0.681 51.282 52.037 -0.123 0.000 0.774 165 A CB 1.280 20.214 19.000 -0.111 0.000 1.198 165 A HN 0.994 nan 8.150 nan 0.000 0.465 166 L N 2.907 123.922 121.223 -0.346 0.000 2.305 166 L HA 0.638 4.979 4.340 0.001 0.000 0.284 166 L C -1.562 175.044 176.870 -0.441 0.000 1.013 166 L CA -0.415 54.196 54.840 -0.381 0.000 0.819 166 L CB 0.600 42.514 42.059 -0.242 0.000 1.227 166 L HN 0.556 nan 8.230 nan 0.000 0.417 167 Y N 5.424 125.747 120.300 0.037 0.000 2.736 167 Y HA 0.595 5.146 4.550 0.001 0.000 0.339 167 Y C 1.073 176.981 175.900 0.013 0.000 1.301 167 Y CA -0.173 57.945 58.100 0.030 0.000 1.676 167 Y CB -0.067 38.414 38.460 0.035 0.000 1.725 167 Y HN 0.732 nan 8.280 nan 0.000 0.466 168 G N 0.476 109.314 108.800 0.064 0.000 3.182 168 G HA2 0.111 4.071 3.960 0.001 0.000 0.167 168 G HA3 0.111 4.071 3.960 0.001 0.000 0.167 168 G C 1.217 176.152 174.900 0.058 0.000 1.537 168 G CA 0.086 45.216 45.100 0.050 0.000 1.046 168 G HN 0.407 nan 8.290 nan 0.000 0.580 169 S N -0.469 115.256 115.700 0.043 0.000 2.399 169 S HA 0.283 4.754 4.470 0.001 0.000 0.231 169 S C 1.075 175.698 174.600 0.039 0.000 1.022 169 S CA 1.303 59.527 58.200 0.039 0.000 0.983 169 S CB -0.356 62.866 63.200 0.036 0.000 0.803 169 S HN 1.192 nan 8.310 nan 0.000 0.480 170 A N 0.248 123.091 122.820 0.038 0.000 2.437 170 A HA 0.726 5.046 4.320 0.001 0.000 0.292 170 A C -0.462 177.154 177.584 0.053 0.000 1.173 170 A CA -0.715 51.345 52.037 0.039 0.000 0.785 170 A CB 1.096 20.112 19.000 0.028 0.000 1.351 170 A HN 0.184 nan 8.150 nan 0.000 0.431 171 T N 1.558 116.154 114.554 0.071 0.000 2.767 171 T HA 0.555 4.905 4.350 0.001 0.000 0.284 171 T C -0.403 174.371 174.700 0.124 0.000 0.973 171 T CA 0.131 62.297 62.100 0.111 0.000 0.996 171 T CB 0.362 69.358 68.868 0.214 0.000 0.927 171 T HN 0.592 nan 8.240 nan 0.000 0.456 172 M N 4.692 124.330 119.600 0.063 0.000 2.326 172 M HA 0.594 5.074 4.480 0.001 0.000 0.306 172 M C -1.806 174.501 176.300 0.011 0.000 1.054 172 M CA -0.920 54.428 55.300 0.080 0.000 0.922 172 M CB 1.589 34.136 32.600 -0.089 0.000 1.632 172 M HN 0.515 nan 8.290 nan 0.000 0.436 173 L N 5.694 126.926 121.223 0.014 0.000 2.282 173 L HA 0.648 4.988 4.340 0.001 0.000 0.288 173 L C -1.408 175.342 176.870 -0.200 0.000 1.033 173 L CA -0.709 53.977 54.840 -0.257 0.000 0.807 173 L CB 1.491 43.073 42.059 -0.794 0.000 1.209 173 L HN 0.572 nan 8.230 nan 0.000 0.423 174 V N 6.042 125.700 119.914 -0.427 0.000 2.370 174 V HA 0.389 4.509 4.120 0.001 0.000 0.283 174 V C -0.426 175.459 176.094 -0.350 0.000 1.023 174 V CA -0.573 61.447 62.300 -0.468 0.000 0.857 174 V CB 1.625 32.896 31.823 -0.919 0.000 0.985 174 V HN 0.522 nan 8.190 nan 0.000 0.443 175 L N 5.336 126.490 121.223 -0.116 0.000 2.349 175 L HA 0.928 5.268 4.340 0.001 0.000 0.278 175 L C -0.057 176.827 176.870 0.022 0.000 0.996 175 L CA -0.305 54.524 54.840 -0.019 0.000 0.825 175 L CB 1.464 43.555 42.059 0.053 0.000 1.243 175 L HN 0.701 nan 8.230 nan 0.000 0.412 176 A N 6.598 129.449 122.820 0.051 0.000 2.318 176 A HA 0.930 5.250 4.320 0.001 0.000 0.324 176 A C -0.644 177.120 177.584 0.300 0.000 1.170 176 A CA -0.542 51.581 52.037 0.144 0.000 0.810 176 A CB 0.918 20.018 19.000 0.167 0.000 1.198 176 A HN 0.797 nan 8.150 nan 0.000 0.484 177 M N 0.610 120.358 119.600 0.247 0.000 2.683 177 M HA 0.220 4.701 4.480 0.001 0.000 0.274 177 M C -0.177 176.230 176.300 0.178 0.000 1.272 177 M CA -0.721 54.734 55.300 0.259 0.000 0.833 177 M CB 1.817 34.535 32.600 0.197 0.000 1.708 177 M HN 0.739 nan 8.290 nan 0.000 0.463 178 D N 0.897 121.397 120.400 0.167 0.000 2.218 178 D HA -0.183 4.457 4.640 0.001 0.000 0.194 178 D C 1.793 178.126 176.300 0.056 0.000 1.007 178 D CA 2.019 56.074 54.000 0.090 0.000 0.879 178 D CB -0.076 40.774 40.800 0.083 0.000 0.918 178 D HN 0.733 nan 8.370 nan 0.000 0.449 179 C N -1.791 117.557 119.300 0.080 0.000 2.449 179 C HA 0.519 4.979 4.460 0.001 0.000 0.283 179 C C 1.363 176.399 174.990 0.077 0.000 1.453 179 C CA 0.151 59.215 59.018 0.077 0.000 1.779 179 C CB -1.162 26.637 27.740 0.097 0.000 1.779 179 C HN 0.424 nan 8.230 nan 0.000 0.546 180 G N -0.581 108.256 108.800 0.061 0.000 2.318 180 G HA2 0.246 4.207 3.960 0.001 0.000 0.367 180 G HA3 0.246 4.207 3.960 0.001 0.000 0.367 180 G C -1.209 173.708 174.900 0.028 0.000 1.260 180 G CA -0.208 44.906 45.100 0.023 0.000 1.055 180 G HN 0.700 nan 8.290 nan 0.000 0.484 181 V N 0.970 120.875 119.914 -0.014 0.000 2.435 181 V HA 0.682 4.803 4.120 0.001 0.000 0.290 181 V C -0.088 175.951 176.094 -0.092 0.000 1.030 181 V CA -0.706 61.568 62.300 -0.043 0.000 0.881 181 V CB 1.551 33.334 31.823 -0.066 0.000 0.983 181 V HN 0.706 nan 8.190 nan 0.000 0.445 182 N N 2.311 120.926 118.700 -0.142 0.000 2.295 182 N HA 0.578 5.319 4.740 0.001 0.000 0.293 182 N C -1.293 173.966 175.510 -0.418 0.000 1.040 182 N CA -0.393 52.446 53.050 -0.352 0.000 0.840 182 N CB 1.757 39.914 38.487 -0.549 0.000 1.468 182 N HN 0.624 nan 8.380 nan 0.000 0.478 183 C N 2.109 121.079 119.300 -0.550 0.000 2.329 183 C HA 0.562 5.023 4.460 0.001 0.000 0.329 183 C C -0.803 173.847 174.990 -0.567 0.000 1.275 183 C CA -0.732 58.061 59.018 -0.376 0.000 1.726 183 C CB -1.077 26.550 27.740 -0.188 0.000 2.291 183 C HN 0.618 nan 8.230 nan 0.000 0.514 184 F N 2.900 122.778 119.950 -0.121 0.000 2.477 184 F HA 0.509 5.037 4.527 0.001 0.000 0.335 184 F C 0.171 176.080 175.800 0.181 0.000 1.130 184 F CA -0.664 57.337 58.000 0.002 0.000 0.948 184 F CB 1.290 40.255 39.000 -0.059 0.000 1.154 184 F HN 0.408 nan 8.300 nan 0.000 0.439 185 M N 4.376 124.140 119.600 0.273 0.000 2.188 185 M HA 0.433 4.913 4.480 0.001 0.000 0.357 185 M C -1.159 175.233 176.300 0.153 0.000 1.204 185 M CA -0.810 54.607 55.300 0.195 0.000 1.095 185 M CB 0.881 33.525 32.600 0.074 0.000 1.604 185 M HN 0.513 nan 8.290 nan 0.000 0.464 186 L N 5.390 126.605 121.223 -0.013 0.000 2.361 186 L HA 0.301 4.641 4.340 0.001 0.000 0.278 186 L C -0.768 175.986 176.870 -0.193 0.000 1.113 186 L CA 0.445 55.031 54.840 -0.423 0.000 0.849 186 L CB 0.150 41.854 42.059 -0.590 0.000 1.155 186 L HN 0.648 nan 8.230 nan 0.000 0.452 187 D N 7.548 127.844 120.400 -0.173 0.000 2.380 187 D HA 0.274 4.914 4.640 0.001 0.000 0.230 187 D C -1.947 174.284 176.300 -0.116 0.000 1.154 187 D CA -2.010 51.931 54.000 -0.098 0.000 0.859 187 D CB 1.684 42.449 40.800 -0.059 0.000 1.045 187 D HN 0.404 nan 8.370 nan 0.000 0.495 188 P HA 0.034 nan 4.420 nan 0.000 0.236 188 P C 1.077 178.340 177.300 -0.061 0.000 1.177 188 P CA 0.269 63.317 63.100 -0.086 0.000 0.773 188 P CB 0.245 31.908 31.700 -0.063 0.000 0.878 189 A N 1.174 123.966 122.820 -0.047 0.000 1.948 189 A HA -0.156 4.164 4.320 0.001 0.000 0.220 189 A C 2.006 179.568 177.584 -0.037 0.000 1.177 189 A CA 2.089 54.105 52.037 -0.035 0.000 0.636 189 A CB -1.306 17.679 19.000 -0.025 0.000 0.815 189 A HN 0.416 nan 8.150 nan 0.000 0.449 190 I N -6.264 114.278 120.570 -0.046 0.000 4.240 190 I HA 0.529 4.699 4.170 0.001 0.000 0.331 190 I C 1.012 177.094 176.117 -0.057 0.000 1.381 190 I CA 0.375 61.650 61.300 -0.042 0.000 1.136 190 I CB 0.197 38.180 38.000 -0.029 0.000 1.137 190 I HN 0.376 nan 8.210 nan 0.000 0.411 191 G N 2.104 110.851 108.800 -0.089 0.000 2.272 191 G HA2 -0.291 3.669 3.960 0.001 0.000 0.280 191 G HA3 -0.291 3.669 3.960 0.001 0.000 0.280 191 G C -0.343 174.477 174.900 -0.132 0.000 1.067 191 G CA 0.619 45.649 45.100 -0.118 0.000 0.902 191 G HN 0.628 nan 8.290 nan 0.000 0.500 192 E N -0.982 119.126 120.200 -0.154 0.000 2.248 192 E HA 0.704 5.054 4.350 0.001 0.000 0.267 192 E C -0.601 175.905 176.600 -0.156 0.000 0.877 192 E CA -1.038 55.302 56.400 -0.099 0.000 0.759 192 E CB 0.660 30.347 29.700 -0.022 0.000 1.182 192 E HN 0.064 nan 8.360 nan 0.000 0.418 193 F N 4.406 124.370 119.950 0.024 0.000 2.413 193 F HA 0.313 4.840 4.527 0.000 0.000 0.359 193 F C -0.036 175.862 175.800 0.163 0.000 1.122 193 F CA -0.469 57.574 58.000 0.071 0.000 1.160 193 F CB 0.481 39.476 39.000 -0.009 0.000 1.146 193 F HN 0.302 nan 8.300 nan 0.000 0.514 194 I N 5.312 126.071 120.570 0.315 0.000 2.359 194 I HA 0.158 4.329 4.170 0.001 0.000 0.294 194 I C -0.230 175.999 176.117 0.188 0.000 0.987 194 I CA -1.035 60.396 61.300 0.218 0.000 1.225 194 I CB 1.325 39.383 38.000 0.096 0.000 1.366 194 I HN 0.298 nan 8.210 nan 0.000 0.466 195 L N 8.560 129.835 121.223 0.087 0.000 2.418 195 L HA 0.138 4.478 4.340 0.001 0.000 0.274 195 L C 0.743 177.475 176.870 -0.231 0.000 1.135 195 L CA 0.563 55.196 54.840 -0.345 0.000 0.870 195 L CB 0.727 42.584 42.059 -0.336 0.000 1.154 195 L HN 0.529 nan 8.230 nan 0.000 0.462 196 V N -0.097 119.651 119.914 -0.277 0.000 3.572 196 V HA 0.485 4.605 4.120 0.001 0.000 0.260 196 V C -0.109 175.887 176.094 -0.163 0.000 1.324 196 V CA 0.115 62.323 62.300 -0.153 0.000 1.068 196 V CB 0.305 32.078 31.823 -0.083 0.000 0.837 196 V HN 0.718 nan 8.190 nan 0.000 0.450 197 D N 1.605 121.860 120.400 -0.242 0.000 2.602 197 D HA 0.409 5.049 4.640 0.001 0.000 0.245 197 D C -1.008 175.145 176.300 -0.246 0.000 1.325 197 D CA -0.205 53.680 54.000 -0.192 0.000 0.952 197 D CB 2.167 42.879 40.800 -0.147 0.000 1.317 197 D HN 0.404 nan 8.370 nan 0.000 0.577 198 K N 0.772 121.065 120.400 -0.179 0.000 2.110 198 K HA 0.196 4.517 4.320 0.001 0.000 0.263 198 K C 0.013 176.555 176.600 -0.096 0.000 0.975 198 K CA -0.718 55.476 56.287 -0.156 0.000 0.895 198 K CB 1.190 33.640 32.500 -0.084 0.000 1.060 198 K HN 0.202 nan 8.250 nan 0.000 0.448 199 D N 1.349 121.707 120.400 -0.069 0.000 2.740 199 D HA -0.158 4.483 4.640 0.001 0.000 0.231 199 D C -0.794 175.478 176.300 -0.047 0.000 1.194 199 D CA 0.366 54.347 54.000 -0.031 0.000 0.673 199 D CB -0.649 40.151 40.800 0.001 0.000 0.995 199 D HN 0.178 nan 8.370 nan 0.000 0.411 200 V N 2.017 121.889 119.914 -0.069 0.000 2.655 200 V HA 0.124 4.245 4.120 0.001 0.000 0.300 200 V C 0.833 176.896 176.094 -0.053 0.000 1.044 200 V CA 0.383 62.642 62.300 -0.069 0.000 1.095 200 V CB 1.435 33.204 31.823 -0.089 0.000 0.952 200 V HN 0.109 nan 8.190 nan 0.000 0.485 201 K N 4.869 125.243 120.400 -0.044 0.000 2.471 201 K HA 0.503 4.824 4.320 0.001 0.000 0.252 201 K C -0.508 176.074 176.600 -0.030 0.000 0.938 201 K CA -0.652 55.614 56.287 -0.034 0.000 0.796 201 K CB 2.557 35.043 32.500 -0.024 0.000 1.161 201 K HN 0.608 nan 8.250 nan 0.000 0.425 202 I N 1.996 122.550 120.570 -0.026 0.000 2.696 202 I HA 0.006 4.177 4.170 0.001 0.000 0.284 202 I C 0.447 176.564 176.117 -0.001 0.000 1.129 202 I CA -0.119 61.170 61.300 -0.017 0.000 1.410 202 I CB 0.571 38.565 38.000 -0.010 0.000 1.399 202 I HN 0.404 nan 8.210 nan 0.000 0.579 203 K N 5.575 125.980 120.400 0.008 0.000 2.586 203 K HA -0.153 4.167 4.320 0.001 0.000 0.280 203 K C 0.962 177.579 176.600 0.028 0.000 0.972 203 K CA 0.517 56.815 56.287 0.019 0.000 1.040 203 K CB 0.467 32.983 32.500 0.028 0.000 0.870 203 K HN 0.532 nan 8.250 nan 0.000 0.497 204 K N 2.213 122.630 120.400 0.028 0.000 2.057 204 K HA -0.140 4.180 4.320 0.001 0.000 0.207 204 K C 0.191 176.825 176.600 0.058 0.000 1.049 204 K CA 1.543 57.853 56.287 0.037 0.000 0.931 204 K CB 0.192 32.711 32.500 0.032 0.000 0.714 204 K HN 0.364 nan 8.250 nan 0.000 0.440 205 K N -0.924 119.512 120.400 0.059 0.000 2.498 205 K HA 0.327 4.647 4.320 0.001 0.000 0.254 205 K C -0.924 175.707 176.600 0.053 0.000 0.933 205 K CA -0.698 55.642 56.287 0.089 0.000 0.806 205 K CB 2.071 34.634 32.500 0.104 0.000 1.301 205 K HN 0.171 nan 8.250 nan 0.000 0.432 206 G N 1.353 110.188 108.800 0.059 0.000 2.971 206 G HA2 0.406 4.366 3.960 0.001 0.000 0.235 206 G HA3 0.406 4.366 3.960 0.001 0.000 0.235 206 G C -0.562 174.118 174.900 -0.367 0.000 1.351 206 G CA -0.470 44.596 45.100 -0.057 0.000 1.039 206 G HN 0.574 nan 8.290 nan 0.000 0.563 207 K N -0.920 119.164 120.400 -0.526 0.000 2.562 207 K HA 0.343 4.664 4.320 0.001 0.000 0.201 207 K C -0.571 175.685 176.600 -0.574 0.000 1.131 207 K CA 0.053 55.731 56.287 -1.014 0.000 1.059 207 K CB 0.802 33.002 32.500 -0.500 0.000 0.913 207 K HN 0.271 nan 8.250 nan 0.000 0.563 208 I N 1.660 122.132 120.570 -0.162 0.000 2.498 208 I HA 0.314 4.484 4.170 0.001 0.000 0.290 208 I C -0.856 175.488 176.117 0.378 0.000 1.032 208 I CA -1.408 59.961 61.300 0.115 0.000 1.073 208 I CB 1.342 39.374 38.000 0.053 0.000 1.251 208 I HN -0.014 nan 8.210 nan 0.000 0.426 209 Y N 3.289 123.773 120.300 0.306 0.000 2.446 209 Y HA 0.787 5.337 4.550 0.001 0.000 0.338 209 Y C -0.435 175.577 175.900 0.185 0.000 1.055 209 Y CA -1.278 56.970 58.100 0.247 0.000 1.101 209 Y CB 1.749 40.306 38.460 0.162 0.000 1.221 209 Y HN 0.413 nan 8.280 nan 0.000 0.460 210 S N 5.450 121.287 115.700 0.228 0.000 2.779 210 S HA 0.770 5.240 4.470 0.001 0.000 0.293 210 S C -1.374 173.283 174.600 0.096 0.000 1.150 210 S CA -0.649 57.670 58.200 0.199 0.000 1.057 210 S CB -0.080 63.349 63.200 0.382 0.000 1.021 210 S HN 1.055 nan 8.310 nan 0.000 0.485 211 L N 2.356 123.549 121.223 -0.049 0.000 2.869 211 L HA 0.690 5.030 4.340 0.001 0.000 0.265 211 L C -1.275 175.021 176.870 -0.957 0.000 1.011 211 L CA -1.115 53.442 54.840 -0.473 0.000 0.913 211 L CB 1.509 43.377 42.059 -0.319 0.000 1.490 211 L HN 0.461 nan 8.230 nan 0.000 0.410 212 N N 1.395 119.406 118.700 -1.149 0.000 2.402 212 N HA 0.109 4.849 4.740 0.001 0.000 0.259 212 N C 0.269 175.678 175.510 -0.169 0.000 1.167 212 N CA 0.314 52.915 53.050 -0.749 0.000 0.949 212 N CB 0.669 38.881 38.487 -0.458 0.000 1.212 212 N HN 0.802 nan 8.380 nan 0.000 0.493 213 E N 1.591 121.723 120.200 -0.114 0.000 2.502 213 E HA -0.001 4.349 4.350 0.001 0.000 0.194 213 E C 1.375 177.890 176.600 -0.143 0.000 1.062 213 E CA 0.051 56.465 56.400 0.023 0.000 0.867 213 E CB 0.194 29.946 29.700 0.086 0.000 0.888 213 E HN 0.740 nan 8.360 nan 0.000 0.510 214 G N 0.223 108.886 108.800 -0.228 0.000 2.509 214 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 214 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 214 G C 0.748 175.390 174.900 -0.430 0.000 1.124 214 G CA 0.322 45.234 45.100 -0.313 0.000 0.776 214 G HN 0.244 nan 8.290 nan 0.000 0.547 215 Y N 0.710 120.800 120.300 -0.349 0.000 2.537 215 Y HA 0.471 5.021 4.550 0.001 0.000 0.303 215 Y C 2.343 177.587 175.900 -1.094 0.000 1.176 215 Y CA -0.684 57.106 58.100 -0.515 0.000 1.273 215 Y CB -0.070 38.181 38.460 -0.350 0.000 1.110 215 Y HN 0.213 nan 8.280 nan 0.000 0.518 216 A N 0.363 122.657 122.820 -0.878 0.000 1.940 216 A HA -0.218 4.103 4.320 0.001 0.000 0.219 216 A C 2.386 179.692 177.584 -0.463 0.000 1.176 216 A CA 1.516 52.991 52.037 -0.937 0.000 0.631 216 A CB -0.326 18.491 19.000 -0.305 0.000 0.814 216 A HN 0.356 nan 8.150 nan 0.000 0.446 217 K N -0.637 119.599 120.400 -0.273 0.000 2.211 217 K HA -0.200 4.121 4.320 0.001 0.000 0.204 217 K C 0.463 177.010 176.600 -0.089 0.000 1.047 217 K CA 1.697 57.909 56.287 -0.125 0.000 0.935 217 K CB -0.141 32.309 32.500 -0.083 0.000 0.728 217 K HN 0.400 nan 8.250 nan 0.000 0.452 218 D N -0.693 119.625 120.400 -0.136 0.000 2.366 218 D HA 0.023 4.663 4.640 0.001 0.000 0.205 218 D C 0.061 176.408 176.300 0.079 0.000 1.022 218 D CA 0.090 54.072 54.000 -0.030 0.000 0.868 218 D CB 0.058 40.853 40.800 -0.008 0.000 0.953 218 D HN -0.044 nan 8.370 nan 0.000 0.514 219 F N 2.429 122.393 119.950 0.022 0.000 2.563 219 F HA 0.032 4.559 4.527 0.001 0.000 0.363 219 F C 1.384 177.182 175.800 -0.004 0.000 1.123 219 F CA -0.761 57.243 58.000 0.008 0.000 1.307 219 F CB 0.150 39.156 39.000 0.011 0.000 1.115 219 F HN -0.205 nan 8.300 nan 0.000 0.592 220 D N 5.380 125.900 120.400 0.199 0.000 2.399 220 D HA 0.017 4.657 4.640 0.001 0.000 0.241 220 D C -1.386 174.912 176.300 -0.003 0.000 1.133 220 D CA -0.775 53.268 54.000 0.072 0.000 0.890 220 D CB 0.805 41.642 40.800 0.062 0.000 1.201 220 D HN 0.226 nan 8.370 nan 0.000 0.432 221 P HA -0.156 nan 4.420 nan 0.000 0.219 221 P C 1.005 178.008 177.300 -0.495 0.000 1.146 221 P CA 0.992 63.952 63.100 -0.235 0.000 0.808 221 P CB 0.174 31.732 31.700 -0.236 0.000 0.779 222 A N -0.244 122.246 122.820 -0.549 0.000 1.933 222 A HA -0.100 4.220 4.320 0.001 0.000 0.218 222 A C 2.403 179.893 177.584 -0.158 0.000 1.175 222 A CA 1.620 53.378 52.037 -0.466 0.000 0.628 222 A CB -1.489 17.349 19.000 -0.270 0.000 0.814 222 A HN 0.085 nan 8.150 nan 0.000 0.444 223 V N -0.484 119.403 119.914 -0.045 0.000 2.346 223 V HA -0.177 3.943 4.120 0.001 0.000 0.244 223 V C 2.710 178.776 176.094 -0.046 0.000 1.037 223 V CA 2.289 64.582 62.300 -0.011 0.000 1.029 223 V CB -1.231 30.402 31.823 -0.316 0.000 0.663 223 V HN 0.591 nan 8.190 nan 0.000 0.454 224 T N -0.277 114.275 114.554 -0.004 0.000 2.653 224 T HA -0.319 4.032 4.350 0.001 0.000 0.268 224 T C 1.830 176.546 174.700 0.026 0.000 1.035 224 T CA 2.168 64.315 62.100 0.079 0.000 1.154 224 T CB -0.268 68.655 68.868 0.091 0.000 0.862 224 T HN 0.612 nan 8.240 nan 0.000 0.441 225 E N -0.391 119.804 120.200 -0.008 0.000 2.031 225 E HA -0.180 4.170 4.350 0.001 0.000 0.193 225 E C 2.092 178.707 176.600 0.024 0.000 0.994 225 E CA 1.055 57.466 56.400 0.019 0.000 0.800 225 E CB -0.252 29.485 29.700 0.061 0.000 0.752 225 E HN 0.596 nan 8.360 nan 0.000 0.447 226 Y N 1.333 121.586 120.300 -0.077 0.000 2.114 226 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 226 Y C 2.065 177.866 175.900 -0.165 0.000 1.165 226 Y CA 1.706 59.757 58.100 -0.082 0.000 1.148 226 Y CB -0.249 38.228 38.460 0.029 0.000 0.972 226 Y HN 0.116 nan 8.280 nan 0.000 0.504 227 I N 0.382 120.823 120.570 -0.216 0.000 2.208 227 I HA -0.326 3.845 4.170 0.001 0.000 0.245 227 I C 2.355 178.275 176.117 -0.327 0.000 1.097 227 I CA 1.405 62.457 61.300 -0.413 0.000 1.363 227 I CB -1.564 36.320 38.000 -0.194 0.000 1.051 227 I HN 0.366 nan 8.210 nan 0.000 0.413 228 Q N 0.718 120.445 119.800 -0.122 0.000 2.096 228 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 228 Q C 2.388 178.386 176.000 -0.002 0.000 0.982 228 Q CA 1.483 57.299 55.803 0.022 0.000 0.850 228 Q CB -0.395 28.366 28.738 0.039 0.000 0.901 228 Q HN 0.524 nan 8.270 nan 0.000 0.422 229 R N 0.280 120.688 120.500 -0.153 0.000 2.139 229 R HA -0.125 4.215 4.340 0.001 0.000 0.243 229 R C 2.142 178.231 176.300 -0.351 0.000 1.145 229 R CA 0.948 56.920 56.100 -0.213 0.000 0.976 229 R CB -0.014 30.124 30.300 -0.270 0.000 0.866 229 R HN 0.073 nan 8.270 nan 0.000 0.449 230 K N 0.830 120.896 120.400 -0.558 0.000 2.103 230 K HA -0.073 4.247 4.320 0.001 0.000 0.204 230 K C 1.785 178.178 176.600 -0.344 0.000 1.052 230 K CA 1.351 57.255 56.287 -0.639 0.000 0.945 230 K CB 0.025 31.924 32.500 -1.000 0.000 0.722 230 K HN 0.206 nan 8.250 nan 0.000 0.443 231 K N -0.550 119.649 120.400 -0.335 0.000 2.262 231 K HA 0.078 4.399 4.320 0.001 0.000 0.200 231 K C 0.027 176.114 176.600 -0.856 0.000 1.049 231 K CA 0.494 56.474 56.287 -0.511 0.000 0.979 231 K CB 0.236 32.416 32.500 -0.532 0.000 0.773 231 K HN -0.031 nan 8.250 nan 0.000 0.474 232 F N 1.403 121.302 119.950 -0.085 0.000 2.686 232 F HA 0.305 4.832 4.527 0.001 0.000 0.365 232 F C -2.603 173.155 175.800 -0.070 0.000 1.196 232 F CA -2.842 55.124 58.000 -0.057 0.000 1.198 232 F CB 0.984 39.955 39.000 -0.048 0.000 1.454 232 F HN -0.293 nan 8.300 nan 0.000 0.539 233 P HA 0.135 nan 4.420 nan 0.000 0.267 233 P C -2.012 175.309 177.300 0.034 0.000 1.205 233 P CA -1.037 62.067 63.100 0.006 0.000 0.765 233 P CB 0.671 32.379 31.700 0.014 0.000 0.828 234 P HA -0.089 nan 4.420 nan 0.000 0.225 234 P C 0.467 177.781 177.300 0.022 0.000 1.156 234 P CA 1.227 64.340 63.100 0.021 0.000 0.787 234 P CB 0.003 31.708 31.700 0.010 0.000 0.802 235 D N -2.053 118.362 120.400 0.024 0.000 2.368 235 D HA -0.002 4.639 4.640 0.001 0.000 0.218 235 D C 0.446 176.764 176.300 0.030 0.000 1.112 235 D CA -0.569 53.447 54.000 0.027 0.000 0.834 235 D CB -1.471 39.347 40.800 0.031 0.000 0.953 235 D HN 0.102 nan 8.370 nan 0.000 0.505 236 N N -0.030 118.689 118.700 0.033 0.000 2.741 236 N HA -0.259 4.482 4.740 0.001 0.000 0.251 236 N C -0.250 175.279 175.510 0.033 0.000 1.112 236 N CA 0.556 53.626 53.050 0.033 0.000 0.750 236 N CB -1.038 37.466 38.487 0.028 0.000 1.119 236 N HN 0.449 nan 8.380 nan 0.000 0.561 237 S N -0.370 115.354 115.700 0.040 0.000 2.633 237 S HA 0.636 5.107 4.470 0.001 0.000 0.257 237 S C 0.581 175.209 174.600 0.048 0.000 1.265 237 S CA -0.072 58.156 58.200 0.047 0.000 0.980 237 S CB 1.417 64.660 63.200 0.071 0.000 1.017 237 S HN 0.494 nan 8.310 nan 0.000 0.577 238 A N 1.197 124.048 122.820 0.051 0.000 2.354 238 A HA 0.621 4.941 4.320 0.001 0.000 0.269 238 A C -2.419 175.213 177.584 0.081 0.000 1.109 238 A CA -1.701 50.359 52.037 0.040 0.000 0.800 238 A CB -0.896 18.113 19.000 0.015 0.000 1.045 238 A HN 0.680 nan 8.150 nan 0.000 0.489 239 P HA 0.079 nan 4.420 nan 0.000 0.266 239 P C -0.702 176.714 177.300 0.193 0.000 1.195 239 P CA 0.355 63.487 63.100 0.053 0.000 0.768 239 P CB 0.087 31.750 31.700 -0.061 0.000 0.838 240 Y N 0.958 121.265 120.300 0.011 0.000 2.457 240 Y HA 0.337 4.888 4.550 0.001 0.000 0.341 240 Y C 1.709 177.670 175.900 0.103 0.000 1.240 240 Y CA 0.168 58.321 58.100 0.089 0.000 1.437 240 Y CB -0.240 38.346 38.460 0.211 0.000 1.328 240 Y HN 0.391 nan 8.280 nan 0.000 0.588 241 G N 0.248 109.137 108.800 0.149 0.000 2.504 241 G HA2 0.558 4.519 3.960 0.001 0.000 0.288 241 G HA3 0.558 4.519 3.960 0.001 0.000 0.288 241 G C -1.221 173.631 174.900 -0.080 0.000 1.182 241 G CA -0.325 44.798 45.100 0.038 0.000 0.894 241 G HN 0.802 nan 8.290 nan 0.000 0.521 242 A N 1.040 123.717 122.820 -0.239 0.000 2.342 242 A HA 0.866 5.186 4.320 0.001 0.000 0.323 242 A C -0.189 177.264 177.584 -0.217 0.000 1.125 242 A CA -0.763 50.949 52.037 -0.542 0.000 0.785 242 A CB 1.387 19.969 19.000 -0.697 0.000 1.221 242 A HN 0.514 nan 8.150 nan 0.000 0.463 243 R N 0.637 121.053 120.500 -0.140 0.000 2.621 243 R HA 0.470 4.810 4.340 0.001 0.000 0.284 243 R C -2.224 174.162 176.300 0.143 0.000 0.998 243 R CA -0.477 55.631 56.100 0.014 0.000 0.895 243 R CB 1.636 31.961 30.300 0.041 0.000 1.195 243 R HN 0.775 nan 8.270 nan 0.000 0.450 244 Y N 1.974 122.279 120.300 0.007 0.000 2.379 244 Y HA 0.133 4.684 4.550 0.001 0.000 0.342 244 Y C 0.513 176.457 175.900 0.073 0.000 1.126 244 Y CA -0.380 57.755 58.100 0.059 0.000 1.310 244 Y CB 0.770 39.252 38.460 0.035 0.000 1.115 244 Y HN 0.355 nan 8.280 nan 0.000 0.505 245 V N 3.263 123.061 119.914 -0.194 0.000 2.343 245 V HA -0.091 4.029 4.120 0.001 0.000 0.247 245 V C 1.839 177.782 176.094 -0.252 0.000 1.051 245 V CA 2.623 64.829 62.300 -0.156 0.000 1.036 245 V CB -0.849 30.908 31.823 -0.110 0.000 0.654 245 V HN 1.208 nan 8.190 nan 0.000 0.451 246 G N -0.436 108.001 108.800 -0.605 0.000 2.176 246 G HA2 -0.237 3.723 3.960 0.001 0.000 0.232 246 G HA3 -0.237 3.723 3.960 0.001 0.000 0.232 246 G C 0.447 175.275 174.900 -0.121 0.000 0.986 246 G CA 0.339 45.195 45.100 -0.407 0.000 0.643 246 G HN 0.700 nan 8.290 nan 0.000 0.522 247 S N 0.159 115.781 115.700 -0.129 0.000 2.474 247 S HA 0.623 5.094 4.470 0.001 0.000 0.321 247 S C 1.470 176.008 174.600 -0.104 0.000 1.080 247 S CA 0.330 58.494 58.200 -0.060 0.000 1.106 247 S CB 0.863 64.037 63.200 -0.042 0.000 0.984 247 S HN 0.363 nan 8.310 nan 0.000 0.464 248 M N 4.988 124.543 119.600 -0.076 0.000 2.106 248 M HA -0.106 4.374 4.480 0.001 0.000 0.259 248 M C 1.261 177.343 176.300 -0.363 0.000 1.068 248 M CA 2.090 57.270 55.300 -0.200 0.000 1.100 248 M CB -0.291 32.237 32.600 -0.119 0.000 1.351 248 M HN 0.677 nan 8.290 nan 0.000 0.404 249 V N 0.498 120.238 119.914 -0.289 0.000 2.343 249 V HA -0.236 3.884 4.120 0.001 0.000 0.247 249 V C 2.646 178.533 176.094 -0.346 0.000 1.051 249 V CA 1.872 63.920 62.300 -0.420 0.000 1.036 249 V CB -1.511 30.121 31.823 -0.317 0.000 0.654 249 V HN 0.631 nan 8.190 nan 0.000 0.451 250 A N -0.138 122.561 122.820 -0.202 0.000 1.902 250 A HA -0.232 4.089 4.320 0.001 0.000 0.217 250 A C 2.038 179.553 177.584 -0.116 0.000 1.181 250 A CA 1.949 53.918 52.037 -0.113 0.000 0.623 250 A CB -0.561 18.398 19.000 -0.069 0.000 0.818 250 A HN 0.546 nan 8.150 nan 0.000 0.443 251 D N -0.246 120.044 120.400 -0.184 0.000 2.097 251 D HA -0.095 4.546 4.640 0.001 0.000 0.197 251 D C 2.118 178.270 176.300 -0.247 0.000 0.984 251 D CA 1.518 55.428 54.000 -0.149 0.000 0.826 251 D CB -0.450 40.321 40.800 -0.049 0.000 0.973 251 D HN 0.200 nan 8.370 nan 0.000 0.460 252 V N 0.789 120.406 119.914 -0.495 0.000 2.407 252 V HA -0.246 3.874 4.120 0.001 0.000 0.248 252 V C 2.332 178.289 176.094 -0.230 0.000 1.055 252 V CA 1.702 63.734 62.300 -0.447 0.000 1.049 252 V CB -0.545 30.934 31.823 -0.573 0.000 0.662 252 V HN 0.230 nan 8.190 nan 0.000 0.455 253 H N 0.431 119.316 119.070 -0.308 0.000 2.357 253 H HA -0.109 4.447 4.556 0.001 0.000 0.301 253 H C 2.451 177.713 175.328 -0.111 0.000 1.082 253 H CA 2.037 58.002 56.048 -0.137 0.000 1.342 253 H CB -0.114 29.595 29.762 -0.089 0.000 1.389 253 H HN 0.212 nan 8.280 nan 0.000 0.511 254 R N -0.400 120.016 120.500 -0.141 0.000 2.105 254 R HA -0.129 4.212 4.340 0.001 0.000 0.239 254 R C 1.646 177.873 176.300 -0.121 0.000 1.135 254 R CA 1.882 57.887 56.100 -0.158 0.000 0.967 254 R CB -0.280 30.025 30.300 0.009 0.000 0.861 254 R HN 0.377 nan 8.270 nan 0.000 0.442 255 T N 1.605 116.116 114.554 -0.071 0.000 2.777 255 T HA -0.135 4.216 4.350 0.001 0.000 0.266 255 T C 1.634 176.301 174.700 -0.056 0.000 1.040 255 T CA 1.053 63.148 62.100 -0.009 0.000 1.141 255 T CB -0.183 68.703 68.868 0.030 0.000 0.868 255 T HN 0.139 nan 8.240 nan 0.000 0.444 256 L N 1.237 122.382 121.223 -0.130 0.000 2.046 256 L HA -0.000 4.340 4.340 0.001 0.000 0.208 256 L C 2.358 179.105 176.870 -0.205 0.000 1.077 256 L CA 1.526 56.283 54.840 -0.139 0.000 0.747 256 L CB -0.643 41.342 42.059 -0.124 0.000 0.896 256 L HN 0.080 nan 8.230 nan 0.000 0.432 257 V N -1.652 118.041 119.914 -0.369 0.000 2.407 257 V HA -0.201 3.919 4.120 0.001 0.000 0.245 257 V C 1.779 177.701 176.094 -0.286 0.000 1.041 257 V CA 1.345 63.377 62.300 -0.448 0.000 1.040 257 V CB -0.558 30.815 31.823 -0.749 0.000 0.671 257 V HN 0.404 nan 8.190 nan 0.000 0.455 258 Y N 0.112 120.358 120.300 -0.091 0.000 2.444 258 Y HA 0.556 5.106 4.550 0.000 0.000 0.249 258 Y C 1.369 177.241 175.900 -0.048 0.000 1.134 258 Y CA -0.133 57.930 58.100 -0.062 0.000 1.261 258 Y CB -0.097 38.330 38.460 -0.054 0.000 1.143 258 Y HN 0.310 nan 8.280 nan 0.000 0.523 259 G N -0.135 108.723 108.800 0.097 0.000 2.829 259 G HA2 0.317 4.277 3.960 0.001 0.000 0.628 259 G HA3 0.317 4.277 3.960 0.001 0.000 0.628 259 G C 0.209 175.167 174.900 0.097 0.000 1.412 259 G CA -0.242 44.901 45.100 0.073 0.000 0.864 259 G HN 1.150 nan 8.290 nan 0.000 0.544 260 G N -1.256 107.615 108.800 0.118 0.000 2.297 260 G HA2 0.460 4.420 3.960 0.001 0.000 0.209 260 G HA3 0.460 4.420 3.960 0.001 0.000 0.209 260 G C -0.613 174.429 174.900 0.236 0.000 1.267 260 G CA 0.150 45.365 45.100 0.191 0.000 1.127 260 G HN 2.264 nan 8.290 nan 0.000 0.498 261 I N -0.564 120.185 120.570 0.300 0.000 2.769 261 I HA 0.799 4.969 4.170 0.001 0.000 0.298 261 I C -1.570 174.729 176.117 0.303 0.000 1.128 261 I CA -1.310 60.155 61.300 0.275 0.000 1.031 261 I CB 1.926 40.108 38.000 0.304 0.000 1.235 261 I HN 0.805 nan 8.210 nan 0.000 0.423 262 F N 7.728 127.724 119.950 0.078 0.000 2.507 262 F HA 0.757 5.284 4.527 0.001 0.000 0.325 262 F C -1.945 173.860 175.800 0.009 0.000 1.116 262 F CA -0.599 57.448 58.000 0.078 0.000 0.930 262 F CB 1.501 40.539 39.000 0.064 0.000 1.146 262 F HN 0.199 nan 8.300 nan 0.000 0.447 263 L N 7.010 127.766 121.223 -0.778 0.000 2.406 263 L HA 0.376 4.716 4.340 0.001 0.000 0.272 263 L C -1.686 174.756 176.870 -0.713 0.000 0.980 263 L CA -0.653 53.810 54.840 -0.628 0.000 0.831 263 L CB 1.832 43.621 42.059 -0.450 0.000 1.253 263 L HN 0.566 nan 8.230 nan 0.000 0.406 264 Y N 5.195 125.213 120.300 -0.469 0.000 2.749 264 Y HA 0.488 5.038 4.550 0.001 0.000 0.343 264 Y C -2.522 173.283 175.900 -0.158 0.000 1.015 264 Y CA -2.338 55.624 58.100 -0.230 0.000 1.270 264 Y CB 1.210 39.634 38.460 -0.059 0.000 1.097 264 Y HN 0.348 nan 8.280 nan 0.000 0.571 265 P HA 0.379 nan 4.420 nan 0.000 0.280 265 P C -0.661 176.690 177.300 0.084 0.000 1.272 265 P CA -0.504 62.583 63.100 -0.022 0.000 0.819 265 P CB 1.344 32.955 31.700 -0.148 0.000 1.122 266 A N 1.733 124.592 122.820 0.066 0.000 2.498 266 A HA 0.263 4.583 4.320 0.001 0.000 0.239 266 A C 0.641 178.260 177.584 0.058 0.000 1.068 266 A CA 0.338 52.412 52.037 0.062 0.000 0.766 266 A CB -1.043 17.992 19.000 0.059 0.000 1.003 266 A HN 0.805 nan 8.150 nan 0.000 0.497 267 N N 0.858 119.557 118.700 -0.002 0.000 3.550 267 N HA 0.347 5.087 4.740 0.001 0.000 0.357 267 N C 0.558 176.047 175.510 -0.035 0.000 1.585 267 N CA -0.120 52.904 53.050 -0.043 0.000 0.651 267 N CB 0.443 38.779 38.487 -0.251 0.000 2.273 267 N HN 0.424 nan 8.380 nan 0.000 0.631 268 K N -0.288 120.082 120.400 -0.049 0.000 2.121 268 K HA 0.215 4.536 4.320 0.001 0.000 0.203 268 K C 1.486 178.082 176.600 -0.006 0.000 1.041 268 K CA 0.585 56.869 56.287 -0.006 0.000 0.969 268 K CB -0.051 32.461 32.500 0.021 0.000 0.799 268 K HN 0.331 nan 8.250 nan 0.000 0.456 269 K N 0.026 120.418 120.400 -0.013 0.000 2.148 269 K HA 0.017 4.337 4.320 0.001 0.000 0.204 269 K C 0.005 176.597 176.600 -0.013 0.000 1.050 269 K CA 1.020 57.313 56.287 0.011 0.000 0.942 269 K CB 0.258 32.797 32.500 0.066 0.000 0.724 269 K HN -0.071 nan 8.250 nan 0.000 0.446 270 S N 1.252 116.920 115.700 -0.054 0.000 2.252 270 S HA 0.186 4.657 4.470 0.001 0.000 0.187 270 S C -2.239 172.348 174.600 -0.021 0.000 1.587 270 S CA -1.081 57.097 58.200 -0.035 0.000 1.215 270 S CB 1.403 64.578 63.200 -0.042 0.000 1.085 270 S HN 0.054 nan 8.310 nan 0.000 0.466 271 P HA -0.035 nan 4.420 nan 0.000 0.222 271 P C 0.285 177.593 177.300 0.014 0.000 1.147 271 P CA 0.972 64.077 63.100 0.007 0.000 0.790 271 P CB 0.039 31.745 31.700 0.010 0.000 0.780 272 N N -0.642 118.061 118.700 0.005 0.000 2.328 272 N HA 0.328 5.069 4.740 0.001 0.000 0.247 272 N C 0.298 175.807 175.510 -0.003 0.000 1.165 272 N CA 0.075 53.127 53.050 0.005 0.000 0.873 272 N CB 0.419 38.904 38.487 -0.003 0.000 1.125 272 N HN 0.034 nan 8.380 nan 0.000 0.513 273 G N 1.054 109.859 108.800 0.008 0.000 2.829 273 G HA2 -0.285 3.675 3.960 0.001 0.000 0.628 273 G HA3 -0.285 3.675 3.960 0.001 0.000 0.628 273 G C 0.064 174.921 174.900 -0.072 0.000 1.412 273 G CA -0.223 44.881 45.100 0.006 0.000 0.864 273 G HN 0.287 nan 8.290 nan 0.000 0.544 274 K N -0.978 119.292 120.400 -0.218 0.000 2.387 274 K HA 0.311 4.631 4.320 0.001 0.000 0.197 274 K C 1.271 177.714 176.600 -0.261 0.000 1.127 274 K CA -0.160 55.955 56.287 -0.285 0.000 0.950 274 K CB 0.009 32.211 32.500 -0.497 0.000 1.017 274 K HN 0.502 nan 8.250 nan 0.000 0.519 275 L N 3.008 124.047 121.223 -0.306 0.000 2.452 275 L HA 0.191 4.531 4.340 0.001 0.000 0.267 275 L C 0.270 177.063 176.870 -0.129 0.000 1.188 275 L CA -0.651 54.084 54.840 -0.174 0.000 0.821 275 L CB 0.492 42.491 42.059 -0.100 0.000 1.102 275 L HN 0.068 nan 8.230 nan 0.000 0.470 276 R N 1.973 122.387 120.500 -0.144 0.000 2.221 276 R HA 0.126 4.466 4.340 0.001 0.000 0.327 276 R C 0.741 176.837 176.300 -0.339 0.000 1.033 276 R CA -0.594 55.336 56.100 -0.284 0.000 0.887 276 R CB 1.079 31.091 30.300 -0.481 0.000 1.057 276 R HN 0.511 nan 8.270 nan 0.000 0.455 277 L N 4.466 125.532 121.223 -0.261 0.000 1.971 277 L HA -0.210 4.131 4.340 0.001 0.000 0.215 277 L C 1.830 178.574 176.870 -0.210 0.000 1.072 277 L CA 1.972 56.704 54.840 -0.180 0.000 0.758 277 L CB -0.431 41.558 42.059 -0.118 0.000 0.889 277 L HN 0.617 nan 8.230 nan 0.000 0.433 278 L N -1.266 119.765 121.223 -0.321 0.000 2.131 278 L HA -0.173 4.167 4.340 0.001 0.000 0.210 278 L C 1.695 178.535 176.870 -0.050 0.000 1.092 278 L CA 1.787 56.526 54.840 -0.167 0.000 0.759 278 L CB -0.766 41.222 42.059 -0.119 0.000 0.903 278 L HN 0.626 nan 8.230 nan 0.000 0.435 279 Y N -3.882 116.440 120.300 0.036 0.000 2.728 279 Y HA 0.400 4.950 4.550 0.001 0.000 0.256 279 Y C 1.394 177.317 175.900 0.038 0.000 1.112 279 Y CA -0.531 57.599 58.100 0.050 0.000 1.240 279 Y CB -0.102 38.380 38.460 0.037 0.000 1.337 279 Y HN -0.041 nan 8.280 nan 0.000 0.559 280 E N 0.010 120.220 120.200 0.016 0.000 2.756 280 E HA 0.055 4.406 4.350 0.001 0.000 0.192 280 E C 1.353 177.948 176.600 -0.008 0.000 1.022 280 E CA 0.750 57.168 56.400 0.030 0.000 1.224 280 E CB -0.215 29.492 29.700 0.013 0.000 1.252 280 E HN 0.326 nan 8.360 nan 0.000 0.494 281 C N 1.566 120.845 119.300 -0.037 0.000 2.442 281 C HA -0.078 4.382 4.460 0.001 0.000 0.279 281 C C 2.490 177.487 174.990 0.012 0.000 1.237 281 C CA 1.066 60.080 59.018 -0.008 0.000 1.722 281 C CB -1.276 26.452 27.740 -0.020 0.000 2.056 281 C HN 0.477 nan 8.230 nan 0.000 0.469 282 N N 0.838 119.545 118.700 0.012 0.000 2.069 282 N HA -0.127 4.614 4.740 0.001 0.000 0.191 282 N C -1.073 174.473 175.510 0.061 0.000 1.031 282 N CA 1.478 54.560 53.050 0.054 0.000 0.852 282 N CB -0.679 37.859 38.487 0.085 0.000 1.018 282 N HN 0.430 nan 8.380 nan 0.000 0.423 283 P HA -0.092 nan 4.420 nan 0.000 0.216 283 P C 1.145 178.479 177.300 0.057 0.000 1.153 283 P CA 1.096 64.193 63.100 -0.005 0.000 0.848 283 P CB 0.127 31.791 31.700 -0.061 0.000 0.787 284 M N -0.979 118.642 119.600 0.035 0.000 2.175 284 M HA -0.031 4.449 4.480 0.001 0.000 0.264 284 M C 2.064 178.394 176.300 0.049 0.000 1.063 284 M CA 1.490 56.806 55.300 0.026 0.000 1.119 284 M CB -1.976 30.590 32.600 -0.057 0.000 1.377 284 M HN -0.116 nan 8.290 nan 0.000 0.415 285 A N -1.145 121.711 122.820 0.060 0.000 1.969 285 A HA -0.205 4.116 4.320 0.001 0.000 0.218 285 A C 2.155 179.787 177.584 0.079 0.000 1.169 285 A CA 1.288 53.362 52.037 0.062 0.000 0.635 285 A CB -0.929 18.109 19.000 0.064 0.000 0.810 285 A HN 0.520 nan 8.150 nan 0.000 0.445 286 Y N 0.108 120.398 120.300 -0.016 0.000 2.206 286 Y HA -0.071 4.479 4.550 0.001 0.000 0.292 286 Y C 2.286 178.170 175.900 -0.026 0.000 1.123 286 Y CA 1.649 59.734 58.100 -0.024 0.000 1.142 286 Y CB -0.212 38.219 38.460 -0.048 0.000 1.006 286 Y HN 0.042 nan 8.280 nan 0.000 0.518 287 V N 0.652 120.638 119.914 0.119 0.000 2.252 287 V HA -0.410 3.710 4.120 0.001 0.000 0.249 287 V C 2.468 178.540 176.094 -0.037 0.000 1.056 287 V CA 2.224 64.538 62.300 0.024 0.000 1.022 287 V CB -0.721 31.165 31.823 0.104 0.000 0.641 287 V HN 0.465 nan 8.190 nan 0.000 0.445 288 M N -0.567 119.030 119.600 -0.005 0.000 2.080 288 M HA -0.201 4.280 4.480 0.001 0.000 0.260 288 M C 2.243 178.509 176.300 -0.057 0.000 1.068 288 M CA 1.842 57.132 55.300 -0.017 0.000 1.109 288 M CB -1.196 31.406 32.600 0.003 0.000 1.342 288 M HN 0.473 nan 8.290 nan 0.000 0.405 289 E N -0.340 119.805 120.200 -0.091 0.000 2.106 289 E HA -0.168 4.182 4.350 0.001 0.000 0.192 289 E C 1.920 178.419 176.600 -0.168 0.000 0.984 289 E CA 0.748 57.078 56.400 -0.117 0.000 0.806 289 E CB -0.040 29.590 29.700 -0.117 0.000 0.750 289 E HN 0.349 nan 8.360 nan 0.000 0.458 290 K N 0.215 120.454 120.400 -0.269 0.000 2.362 290 K HA -0.021 4.299 4.320 0.001 0.000 0.200 290 K C 1.514 178.038 176.600 -0.128 0.000 1.046 290 K CA 0.628 56.768 56.287 -0.245 0.000 0.952 290 K CB 0.118 32.404 32.500 -0.356 0.000 0.753 290 K HN 0.035 nan 8.250 nan 0.000 0.466 291 A N 0.019 122.780 122.820 -0.098 0.000 2.345 291 A HA 0.362 4.682 4.320 0.001 0.000 0.225 291 A C 1.157 178.714 177.584 -0.045 0.000 1.243 291 A CA 0.634 52.634 52.037 -0.061 0.000 0.875 291 A CB -0.082 18.890 19.000 -0.048 0.000 0.929 291 A HN 0.304 nan 8.150 nan 0.000 0.502 292 G N -1.689 107.081 108.800 -0.049 0.000 2.136 292 G HA2 -0.040 3.920 3.960 0.001 0.000 0.242 292 G HA3 -0.040 3.920 3.960 0.001 0.000 0.242 292 G C 0.688 175.578 174.900 -0.017 0.000 0.989 292 G CA 0.411 45.492 45.100 -0.030 0.000 0.682 292 G HN 1.308 nan 8.290 nan 0.000 0.522 293 G N -1.266 107.522 108.800 -0.020 0.000 2.671 293 G HA2 0.840 4.800 3.960 0.001 0.000 0.275 293 G HA3 0.840 4.800 3.960 0.001 0.000 0.275 293 G C -0.123 174.775 174.900 -0.003 0.000 1.368 293 G CA -0.659 44.440 45.100 -0.002 0.000 1.044 293 G HN 0.444 nan 8.290 nan 0.000 0.543 294 M N -1.211 118.393 119.600 0.008 0.000 2.667 294 M HA 0.648 5.129 4.480 0.001 0.000 0.286 294 M C -1.056 175.247 176.300 0.005 0.000 1.270 294 M CA -0.852 54.451 55.300 0.004 0.000 0.826 294 M CB 2.864 35.470 32.600 0.009 0.000 1.743 294 M HN 0.706 nan 8.290 nan 0.000 0.460 295 A N 1.083 123.902 122.820 -0.001 0.000 2.509 295 A HA 0.668 4.989 4.320 0.001 0.000 0.282 295 A C -1.149 176.425 177.584 -0.018 0.000 1.054 295 A CA -0.497 51.539 52.037 -0.002 0.000 0.820 295 A CB 1.532 20.541 19.000 0.016 0.000 1.333 295 A HN 0.689 nan 8.150 nan 0.000 0.409 296 T N 0.654 115.177 114.554 -0.051 0.000 2.912 296 T HA 0.549 4.899 4.350 0.001 0.000 0.299 296 T C 1.244 175.882 174.700 -0.104 0.000 1.052 296 T CA 0.468 62.526 62.100 -0.070 0.000 0.996 296 T CB 1.328 70.153 68.868 -0.072 0.000 1.070 296 T HN 1.218 nan 8.240 nan 0.000 0.465 297 T N 0.672 115.172 114.554 -0.089 0.000 3.085 297 T HA 0.350 4.701 4.350 0.001 0.000 0.263 297 T C 1.653 176.253 174.700 -0.167 0.000 1.127 297 T CA 1.134 63.177 62.100 -0.095 0.000 1.103 297 T CB -0.131 68.708 68.868 -0.050 0.000 0.921 297 T HN 1.384 nan 8.240 nan 0.000 0.510 298 G N 1.670 110.315 108.800 -0.258 0.000 2.376 298 G HA2 -0.272 3.688 3.960 0.001 0.000 0.208 298 G HA3 -0.272 3.688 3.960 0.001 0.000 0.208 298 G C 0.841 175.330 174.900 -0.685 0.000 1.032 298 G CA 0.474 45.171 45.100 -0.671 0.000 0.641 298 G HN 0.631 nan 8.290 nan 0.000 0.503 299 K N 1.520 121.793 120.400 -0.212 0.000 2.242 299 K HA 0.291 4.611 4.320 0.001 0.000 0.200 299 K C 0.834 177.441 176.600 0.012 0.000 1.050 299 K CA 1.409 57.708 56.287 0.021 0.000 0.981 299 K CB 0.105 32.654 32.500 0.083 0.000 0.795 299 K HN 0.682 nan 8.250 nan 0.000 0.477 300 E N -1.008 119.178 120.200 -0.022 0.000 2.439 300 E HA 0.390 4.740 4.350 0.001 0.000 0.279 300 E C -1.615 174.976 176.600 -0.015 0.000 1.077 300 E CA -1.077 55.320 56.400 -0.004 0.000 0.849 300 E CB 0.680 30.387 29.700 0.011 0.000 1.408 300 E HN 0.048 nan 8.360 nan 0.000 0.457 301 A N 1.012 123.832 122.820 -0.000 0.000 2.511 301 A HA 0.244 4.565 4.320 0.001 0.000 0.242 301 A C 1.236 178.824 177.584 0.007 0.000 1.069 301 A CA -0.115 51.924 52.037 0.003 0.000 0.763 301 A CB 0.432 19.442 19.000 0.015 0.000 1.001 301 A HN 0.502 nan 8.150 nan 0.000 0.498 302 V N 3.049 122.966 119.914 0.006 0.000 2.278 302 V HA -0.292 3.828 4.120 0.001 0.000 0.251 302 V C 2.322 178.435 176.094 0.032 0.000 1.062 302 V CA 2.442 64.750 62.300 0.013 0.000 1.038 302 V CB -0.868 30.965 31.823 0.017 0.000 0.646 302 V HN 0.814 nan 8.190 nan 0.000 0.447 303 L N -0.345 120.909 121.223 0.051 0.000 2.456 303 L HA -0.104 4.236 4.340 0.001 0.000 0.224 303 L C 1.799 178.710 176.870 0.068 0.000 1.148 303 L CA 0.893 55.781 54.840 0.080 0.000 0.825 303 L CB -0.499 41.623 42.059 0.105 0.000 0.937 303 L HN 0.365 nan 8.230 nan 0.000 0.450 304 D N -0.751 119.676 120.400 0.045 0.000 2.346 304 D HA 0.046 4.687 4.640 0.001 0.000 0.206 304 D C 0.766 177.082 176.300 0.026 0.000 1.001 304 D CA 0.257 54.279 54.000 0.037 0.000 0.871 304 D CB 0.418 41.236 40.800 0.029 0.000 0.943 304 D HN -0.040 nan 8.370 nan 0.000 0.518 305 V N 2.324 122.249 119.914 0.020 0.000 2.557 305 V HA -0.068 4.052 4.120 0.001 0.000 0.301 305 V C 0.814 176.911 176.094 0.004 0.000 1.026 305 V CA 0.282 62.587 62.300 0.009 0.000 1.137 305 V CB 0.411 32.234 31.823 0.000 0.000 0.917 305 V HN -0.000 nan 8.190 nan 0.000 0.484 306 I N 8.152 128.720 120.570 -0.003 0.000 2.291 306 I HA 0.309 4.479 4.170 0.001 0.000 0.290 306 I C -1.841 174.261 176.117 -0.024 0.000 1.050 306 I CA -1.698 59.593 61.300 -0.015 0.000 1.245 306 I CB 1.335 39.328 38.000 -0.011 0.000 1.405 306 I HN 0.510 nan 8.210 nan 0.000 0.478 307 P HA 0.173 nan 4.420 nan 0.000 0.274 307 P C 0.352 177.627 177.300 -0.043 0.000 1.231 307 P CA -0.230 62.842 63.100 -0.046 0.000 0.790 307 P CB 1.029 32.688 31.700 -0.068 0.000 0.951 308 T N -3.699 110.835 114.554 -0.033 0.000 3.043 308 T HA 0.201 4.552 4.350 0.001 0.000 0.272 308 T C -0.068 174.619 174.700 -0.021 0.000 0.990 308 T CA -0.109 61.977 62.100 -0.024 0.000 0.897 308 T CB -0.015 68.845 68.868 -0.013 0.000 1.111 308 T HN 0.389 nan 8.240 nan 0.000 0.529 309 D N 0.980 121.361 120.400 -0.030 0.000 2.990 309 D HA 0.262 4.902 4.640 0.001 0.000 0.227 309 D C 1.063 177.323 176.300 -0.066 0.000 1.249 309 D CA -0.748 53.238 54.000 -0.024 0.000 0.891 309 D CB 1.953 42.755 40.800 0.004 0.000 1.647 309 D HN 0.253 nan 8.370 nan 0.000 0.530 310 I N 0.910 121.412 120.570 -0.112 0.000 2.614 310 I HA -0.046 4.124 4.170 0.001 0.000 0.258 310 I C 0.695 176.621 176.117 -0.318 0.000 1.189 310 I CA 0.939 62.107 61.300 -0.220 0.000 1.462 310 I CB -0.072 37.767 38.000 -0.269 0.000 1.092 310 I HN 0.248 nan 8.210 nan 0.000 0.442 311 H N 2.427 121.496 119.070 -0.002 0.000 2.507 311 H HA 0.232 4.788 4.556 0.001 0.000 0.294 311 H C 0.330 175.616 175.328 -0.070 0.000 1.064 311 H CA -0.272 55.769 56.048 -0.012 0.000 1.138 311 H CB -0.160 29.617 29.762 0.025 0.000 1.515 311 H HN 0.619 nan 8.280 nan 0.000 0.547 312 Q N 1.343 121.132 119.800 -0.019 0.000 2.421 312 Q HA 0.166 4.507 4.340 0.001 0.000 0.255 312 Q C -0.475 175.484 176.000 -0.069 0.000 1.013 312 Q CA -0.182 55.603 55.803 -0.031 0.000 0.895 312 Q CB 1.202 29.918 28.738 -0.038 0.000 1.271 312 Q HN 0.227 nan 8.270 nan 0.000 0.460 313 R N 0.726 121.195 120.500 -0.050 0.000 2.536 313 R HA 0.779 5.119 4.340 0.001 0.000 0.279 313 R C -1.064 175.203 176.300 -0.055 0.000 1.001 313 R CA -0.367 55.693 56.100 -0.065 0.000 1.027 313 R CB 1.876 32.144 30.300 -0.054 0.000 1.096 313 R HN 0.776 nan 8.270 nan 0.000 0.502 314 A N 2.571 125.356 122.820 -0.059 0.000 2.515 314 A HA 0.617 4.938 4.320 0.001 0.000 0.298 314 A C -2.712 174.858 177.584 -0.023 0.000 1.059 314 A CA -1.828 50.187 52.037 -0.036 0.000 0.698 314 A CB 1.766 20.744 19.000 -0.037 0.000 1.289 314 A HN 0.396 nan 8.150 nan 0.000 0.404 315 P HA 0.447 nan 4.420 nan 0.000 0.278 315 P C -0.889 176.400 177.300 -0.018 0.000 1.238 315 P CA -0.292 62.808 63.100 -0.000 0.000 0.794 315 P CB 1.336 33.031 31.700 -0.009 0.000 0.955 316 V N 4.266 124.175 119.914 -0.008 0.000 2.668 316 V HA 0.528 4.649 4.120 0.001 0.000 0.304 316 V C -1.339 174.702 176.094 -0.088 0.000 1.071 316 V CA -0.615 61.681 62.300 -0.006 0.000 0.894 316 V CB 1.451 33.339 31.823 0.107 0.000 1.008 316 V HN 0.262 nan 8.190 nan 0.000 0.425 317 I N 7.886 128.353 120.570 -0.172 0.000 2.439 317 I HA 0.676 4.847 4.170 0.001 0.000 0.285 317 I C -0.732 175.312 176.117 -0.122 0.000 1.021 317 I CA -0.265 60.858 61.300 -0.296 0.000 1.091 317 I CB 1.732 39.275 38.000 -0.761 0.000 1.242 317 I HN 0.617 nan 8.210 nan 0.000 0.439 318 L N 4.228 125.460 121.223 0.015 0.000 2.415 318 L HA 1.175 5.515 4.340 0.001 0.000 0.256 318 L C -0.020 176.908 176.870 0.096 0.000 1.010 318 L CA -0.283 54.595 54.840 0.064 0.000 0.826 318 L CB 1.742 43.861 42.059 0.099 0.000 1.405 318 L HN 0.744 nan 8.230 nan 0.000 0.410 319 G N -0.382 108.459 108.800 0.069 0.000 2.288 319 G HA2 0.165 4.125 3.960 0.001 0.000 0.227 319 G HA3 0.165 4.125 3.960 0.001 0.000 0.227 319 G C -1.135 173.805 174.900 0.067 0.000 1.339 319 G CA -0.392 44.758 45.100 0.083 0.000 1.057 319 G HN 0.837 nan 8.290 nan 0.000 0.470 320 S N 3.096 118.848 115.700 0.087 0.000 2.558 320 S HA 0.301 4.771 4.470 0.001 0.000 0.293 320 S C -0.720 173.927 174.600 0.078 0.000 1.292 320 S CA 0.218 58.465 58.200 0.079 0.000 1.063 320 S CB 1.543 64.804 63.200 0.101 0.000 0.831 320 S HN 0.551 nan 8.310 nan 0.000 0.499 321 P HA -0.141 nan 4.420 nan 0.000 0.215 321 P C 0.493 177.834 177.300 0.070 0.000 1.153 321 P CA 1.250 64.381 63.100 0.051 0.000 0.853 321 P CB 0.118 31.840 31.700 0.036 0.000 0.788 322 D N -0.586 119.865 120.400 0.085 0.000 2.224 322 D HA -0.092 4.549 4.640 0.001 0.000 0.205 322 D C 1.699 178.088 176.300 0.148 0.000 0.965 322 D CA 0.798 54.860 54.000 0.103 0.000 0.852 322 D CB -0.540 40.321 40.800 0.101 0.000 0.947 322 D HN 0.178 nan 8.370 nan 0.000 0.494 323 D N -0.078 120.428 120.400 0.178 0.000 2.123 323 D HA -0.068 4.572 4.640 0.001 0.000 0.200 323 D C 2.223 178.619 176.300 0.161 0.000 0.976 323 D CA 0.478 54.627 54.000 0.248 0.000 0.831 323 D CB 0.129 41.112 40.800 0.305 0.000 0.974 323 D HN 0.081 nan 8.370 nan 0.000 0.469 324 V N 1.557 121.529 119.914 0.097 0.000 2.307 324 V HA -0.205 3.916 4.120 0.001 0.000 0.245 324 V C 2.692 178.828 176.094 0.070 0.000 1.045 324 V CA 1.102 63.429 62.300 0.046 0.000 1.024 324 V CB -0.526 31.312 31.823 0.024 0.000 0.651 324 V HN 0.143 nan 8.190 nan 0.000 0.449 325 L N 0.025 121.291 121.223 0.071 0.000 2.083 325 L HA -0.214 4.127 4.340 0.001 0.000 0.209 325 L C 2.586 179.496 176.870 0.066 0.000 1.083 325 L CA 2.060 56.937 54.840 0.062 0.000 0.752 325 L CB -0.654 41.438 42.059 0.055 0.000 0.899 325 L HN 0.438 nan 8.230 nan 0.000 0.433 326 E N 0.285 120.549 120.200 0.106 0.000 2.110 326 E HA -0.270 4.080 4.350 0.001 0.000 0.193 326 E C 2.179 178.828 176.600 0.082 0.000 0.988 326 E CA 1.180 57.667 56.400 0.145 0.000 0.804 326 E CB -0.123 29.730 29.700 0.255 0.000 0.745 326 E HN 0.412 nan 8.360 nan 0.000 0.458 327 F N 1.314 121.096 119.950 -0.280 0.000 2.102 327 F HA -0.169 4.358 4.527 0.001 0.000 0.298 327 F C 1.915 177.595 175.800 -0.200 0.000 1.105 327 F CA 1.415 59.052 58.000 -0.605 0.000 1.239 327 F CB -0.176 38.294 39.000 -0.883 0.000 0.991 327 F HN -0.001 nan 8.300 nan 0.000 0.474 328 L N 0.290 121.455 121.223 -0.098 0.000 2.141 328 L HA -0.206 4.134 4.340 0.001 0.000 0.209 328 L C 2.622 179.456 176.870 -0.061 0.000 1.094 328 L CA 1.340 56.133 54.840 -0.078 0.000 0.763 328 L CB -0.722 41.359 42.059 0.036 0.000 0.908 328 L HN 0.163 nan 8.230 nan 0.000 0.437 329 K N 0.196 120.569 120.400 -0.045 0.000 2.057 329 K HA -0.165 4.156 4.320 0.001 0.000 0.207 329 K C 1.971 178.545 176.600 -0.043 0.000 1.049 329 K CA 1.467 57.742 56.287 -0.019 0.000 0.931 329 K CB 0.041 32.547 32.500 0.010 0.000 0.714 329 K HN 0.133 nan 8.250 nan 0.000 0.440 330 V N 0.554 120.415 119.914 -0.089 0.000 2.358 330 V HA -0.235 3.886 4.120 0.001 0.000 0.246 330 V C 2.104 178.169 176.094 -0.049 0.000 1.047 330 V CA 1.712 63.978 62.300 -0.056 0.000 1.035 330 V CB -0.650 31.136 31.823 -0.062 0.000 0.658 330 V HN 0.341 nan 8.190 nan 0.000 0.452 331 Y N 1.552 121.612 120.300 -0.400 0.000 2.128 331 Y HA -0.258 4.293 4.550 0.001 0.000 0.284 331 Y C 2.454 178.285 175.900 -0.116 0.000 1.154 331 Y CA 2.143 60.043 58.100 -0.333 0.000 1.149 331 Y CB -0.168 37.993 38.460 -0.499 0.000 0.976 331 Y HN 0.330 nan 8.280 nan 0.000 0.505 332 E N -0.003 120.206 120.200 0.015 0.000 2.510 332 E HA -0.181 4.169 4.350 0.001 0.000 0.202 332 E C 1.898 178.442 176.600 -0.092 0.000 1.072 332 E CA 0.643 57.027 56.400 -0.026 0.000 0.883 332 E CB -0.024 29.694 29.700 0.029 0.000 0.818 332 E HN 0.441 nan 8.360 nan 0.000 0.548 333 K N 0.203 120.535 120.400 -0.113 0.000 2.244 333 K HA -0.027 4.293 4.320 0.001 0.000 0.200 333 K C 0.946 177.361 176.600 -0.309 0.000 1.052 333 K CA 0.491 56.666 56.287 -0.187 0.000 0.980 333 K CB 0.376 32.762 32.500 -0.191 0.000 0.838 333 K HN 0.221 nan 8.250 nan 0.000 0.481 334 H N 0.447 119.395 119.070 -0.203 0.000 2.660 334 H HA 0.103 4.660 4.556 0.001 0.000 0.310 334 H C 0.619 175.784 175.328 -0.272 0.000 1.080 334 H CA 0.441 56.363 56.048 -0.209 0.000 1.145 334 H CB 0.626 30.264 29.762 -0.207 0.000 1.432 334 H HN 0.304 nan 8.280 nan 0.000 0.542 335 S N -0.191 115.394 115.700 -0.191 0.000 1.480 335 S HA -0.282 4.189 4.470 0.001 0.000 0.244 335 S C 0.486 174.842 174.600 -0.407 0.000 0.702 335 S CA 1.442 59.516 58.200 -0.209 0.000 1.288 335 S CB -1.147 61.965 63.200 -0.147 0.000 1.411 335 S HN 0.916 nan 8.310 nan 0.000 0.505 336 A N 0.000 122.353 122.820 -0.778 0.000 2.254 336 A HA 0.000 4.320 4.320 0.001 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 0.001 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486