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 2rjd_1_A DATA FIRST_RESID 204 DATA SEQUENCE ECWSWESYLE EQKAITAPVS LFQDSQAVTH NKNGFKLGMK LEGIDPQHPS DATA SEQUENCE MYFILTVAEV CGYRLRLHFD GYSECHDFWV NANSPDIHPA GWFEKTGHKL DATA SEQUENCE QPPKGYKEEE FSWSQYLRST RAQAAPKHLF VSXXXXPPPL GFQVGMKLEA DATA SEQUENCE VDRMNPSLVC VASVTDVVDS RFLVHFDNWD DTYDYWCDPS SPYIHPVGWC DATA SEQUENCE QKQGKPLTPP QDYPDPDNFC WEKYLEETGA SAVPTWAFKV RPPHSFLVNM DATA SEQUENCE KLEAVDRRNP ALIRVASVED VEDHRIKIHF DGWSHGYDFW IDADHPDIHP DATA SEQUENCE AGWCSKTGHP LQPPLGPREP SSASP 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 204 E HA 0.000 nan 4.350 nan 0.000 0.291 204 E C 0.000 176.619 176.600 0.032 0.000 1.382 204 E CA 0.000 56.410 56.400 0.017 0.000 0.976 204 E CB 0.000 29.705 29.700 0.008 0.000 0.812 205 C N 2.617 121.939 119.300 0.035 0.000 2.563 205 C HA 0.028 4.497 4.460 0.014 0.000 0.411 205 C C 0.441 175.482 174.990 0.085 0.000 1.386 205 C CA -0.057 59.000 59.018 0.066 0.000 1.703 205 C CB -0.699 27.075 27.740 0.056 0.000 2.596 205 C HN 0.856 nan 8.230 nan 0.000 0.605 206 W N 3.677 124.941 121.300 -0.061 0.000 2.251 206 W HA 0.424 5.097 4.660 0.021 0.000 0.327 206 W C 0.535 177.005 176.519 -0.083 0.000 1.361 206 W CA 0.586 57.873 57.345 -0.097 0.000 1.234 206 W CB 0.624 29.982 29.460 -0.169 0.000 1.212 206 W HN 0.810 nan 8.180 nan 0.000 0.557 207 S N 4.082 119.467 115.700 -0.526 0.000 2.548 207 S HA 0.298 4.776 4.470 0.014 0.000 0.286 207 S C 0.048 174.145 174.600 -0.838 0.000 1.098 207 S CA -1.014 56.963 58.200 -0.371 0.000 0.930 207 S CB 0.674 63.797 63.200 -0.128 0.000 1.070 207 S HN 0.743 nan 8.310 nan 0.000 0.480 208 W N 1.564 122.653 121.300 -0.352 0.000 2.338 208 W HA -0.071 4.598 4.660 0.014 0.000 0.304 208 W C 2.516 178.958 176.519 -0.128 0.000 1.212 208 W CA 1.581 58.826 57.345 -0.167 0.000 1.264 208 W CB -0.007 29.528 29.460 0.126 0.000 1.142 208 W HN 0.975 nan 8.180 nan 0.000 0.512 209 E N 0.051 120.337 120.200 0.144 0.000 2.049 209 E HA -0.241 4.118 4.350 0.014 0.000 0.198 209 E C 2.035 178.633 176.600 -0.004 0.000 1.007 209 E CA 2.136 58.579 56.400 0.072 0.000 0.809 209 E CB -0.362 29.362 29.700 0.040 0.000 0.749 209 E HN 0.141 nan 8.360 nan 0.000 0.450 210 S N -0.132 115.507 115.700 -0.103 0.000 2.368 210 S HA -0.174 4.305 4.470 0.014 0.000 0.225 210 S C 1.686 176.220 174.600 -0.110 0.000 1.030 210 S CA 1.258 59.382 58.200 -0.127 0.000 0.999 210 S CB -0.599 62.485 63.200 -0.193 0.000 0.844 210 S HN 0.416 nan 8.310 nan 0.000 0.459 211 Y N 2.325 122.401 120.300 -0.374 0.000 2.181 211 Y HA -0.076 4.484 4.550 0.017 0.000 0.288 211 Y C 1.885 177.775 175.900 -0.015 0.000 1.146 211 Y CA 1.094 59.037 58.100 -0.261 0.000 1.164 211 Y CB -0.554 37.625 38.460 -0.468 0.000 0.982 211 Y HN 0.143 nan 8.280 nan 0.000 0.515 212 L N -0.305 120.952 121.223 0.057 0.000 2.083 212 L HA -0.193 4.156 4.340 0.014 0.000 0.209 212 L C 2.476 179.319 176.870 -0.045 0.000 1.083 212 L CA 1.350 56.207 54.840 0.028 0.000 0.752 212 L CB -0.516 41.630 42.059 0.145 0.000 0.899 212 L HN 0.170 nan 8.230 nan 0.000 0.433 213 E N 0.370 120.549 120.200 -0.035 0.000 2.047 213 E HA -0.210 4.148 4.350 0.014 0.000 0.191 213 E C 2.073 178.636 176.600 -0.062 0.000 0.987 213 E CA 1.217 57.594 56.400 -0.038 0.000 0.799 213 E CB -0.133 29.551 29.700 -0.027 0.000 0.752 213 E HN 0.558 nan 8.360 nan 0.000 0.449 214 E N 0.606 120.754 120.200 -0.087 0.000 2.085 214 E HA -0.168 4.190 4.350 0.014 0.000 0.194 214 E C 2.022 178.550 176.600 -0.119 0.000 0.994 214 E CA 0.906 57.255 56.400 -0.086 0.000 0.801 214 E CB 0.038 29.699 29.700 -0.064 0.000 0.743 214 E HN 0.144 nan 8.360 nan 0.000 0.453 215 Q N 0.247 119.915 119.800 -0.219 0.000 2.424 215 Q HA 0.019 4.367 4.340 0.014 0.000 0.204 215 Q C -0.051 175.884 176.000 -0.108 0.000 0.933 215 Q CA 0.315 55.989 55.803 -0.217 0.000 0.929 215 Q CB 0.414 28.892 28.738 -0.433 0.000 1.037 215 Q HN 0.031 nan 8.270 nan 0.000 0.511 216 K N -0.082 120.271 120.400 -0.079 0.000 3.257 216 K HA -0.180 4.149 4.320 0.014 0.000 0.270 216 K C -0.662 175.925 176.600 -0.021 0.000 0.984 216 K CA 0.792 57.057 56.287 -0.037 0.000 0.739 216 K CB -1.739 30.747 32.500 -0.023 0.000 1.351 216 K HN 0.355 nan 8.250 nan 0.000 0.463 217 A N 0.354 123.163 122.820 -0.018 0.000 2.387 217 A HA 0.922 5.251 4.320 0.014 0.000 0.303 217 A C -0.150 177.464 177.584 0.050 0.000 1.145 217 A CA -0.713 51.338 52.037 0.023 0.000 0.801 217 A CB 1.082 20.102 19.000 0.033 0.000 1.342 217 A HN 0.527 nan 8.150 nan 0.000 0.440 218 I N -1.891 118.719 120.570 0.067 0.000 2.892 218 I HA 0.782 4.961 4.170 0.014 0.000 0.306 218 I C 0.033 176.189 176.117 0.064 0.000 1.078 218 I CA -0.622 60.711 61.300 0.055 0.000 1.032 218 I CB 2.326 40.346 38.000 0.033 0.000 1.229 218 I HN 0.670 nan 8.210 nan 0.000 0.435 219 T N 1.386 115.948 114.554 0.014 0.000 2.918 219 T HA 0.696 5.054 4.350 0.014 0.000 0.283 219 T C 0.321 175.033 174.700 0.020 0.000 1.001 219 T CA -0.563 61.518 62.100 -0.032 0.000 1.041 219 T CB 1.391 70.157 68.868 -0.169 0.000 1.028 219 T HN 0.947 nan 8.240 nan 0.000 0.511 220 A N 3.403 126.274 122.820 0.085 0.000 2.491 220 A HA 0.491 4.819 4.320 0.014 0.000 0.261 220 A C -2.147 175.499 177.584 0.103 0.000 1.101 220 A CA -1.224 50.867 52.037 0.091 0.000 0.772 220 A CB -0.991 18.172 19.000 0.272 0.000 1.043 220 A HN 0.698 nan 8.150 nan 0.000 0.501 221 P HA 0.059 nan 4.420 nan 0.000 0.268 221 P C 1.200 178.589 177.300 0.147 0.000 1.208 221 P CA -0.351 62.765 63.100 0.027 0.000 0.777 221 P CB 0.540 32.223 31.700 -0.029 0.000 0.875 222 V N 1.835 121.823 119.914 0.124 0.000 2.392 222 V HA -0.265 3.863 4.120 0.014 0.000 0.249 222 V C 2.268 178.495 176.094 0.222 0.000 1.059 222 V CA 2.666 65.070 62.300 0.173 0.000 1.051 222 V CB -1.481 30.366 31.823 0.040 0.000 0.658 222 V HN 0.750 nan 8.190 nan 0.000 0.455 223 S N -0.042 115.714 115.700 0.094 0.000 2.440 223 S HA -0.130 4.349 4.470 0.014 0.000 0.238 223 S C 1.784 176.382 174.600 -0.004 0.000 1.010 223 S CA 1.377 59.605 58.200 0.047 0.000 0.972 223 S CB -0.620 62.583 63.200 0.006 0.000 0.774 223 S HN 0.586 nan 8.310 nan 0.000 0.501 224 L N -0.708 120.449 121.223 -0.110 0.000 2.395 224 L HA 0.260 4.608 4.340 0.014 0.000 0.218 224 L C 0.260 176.912 176.870 -0.363 0.000 1.130 224 L CA 0.283 54.856 54.840 -0.444 0.000 0.826 224 L CB -0.339 41.033 42.059 -1.145 0.000 0.941 224 L HN 0.272 nan 8.230 nan 0.000 0.451 225 F N -0.410 119.524 119.950 -0.027 0.000 2.403 225 F HA 0.271 4.806 4.527 0.014 0.000 0.326 225 F C 0.837 176.682 175.800 0.074 0.000 1.081 225 F CA -0.958 57.098 58.000 0.094 0.000 1.041 225 F CB 0.567 39.622 39.000 0.091 0.000 1.234 225 F HN -0.134 nan 8.300 nan 0.000 0.503 226 Q N 1.425 121.394 119.800 0.281 0.000 2.392 226 Q HA 0.006 4.355 4.340 0.014 0.000 0.262 226 Q C 0.628 176.740 176.000 0.185 0.000 1.003 226 Q CA 0.073 55.989 55.803 0.189 0.000 0.888 226 Q CB 0.542 29.369 28.738 0.150 0.000 1.260 226 Q HN 0.603 nan 8.270 nan 0.000 0.435 227 D N 0.882 121.364 120.400 0.136 0.000 2.149 227 D HA -0.179 4.469 4.640 0.014 0.000 0.194 227 D C 1.661 178.033 176.300 0.121 0.000 1.001 227 D CA 2.082 56.149 54.000 0.111 0.000 0.849 227 D CB -0.066 40.788 40.800 0.090 0.000 0.939 227 D HN 0.638 nan 8.370 nan 0.000 0.449 228 S N -0.069 115.712 115.700 0.135 0.000 2.423 228 S HA -0.153 4.325 4.470 0.014 0.000 0.231 228 S C 1.830 176.558 174.600 0.213 0.000 1.014 228 S CA 0.693 58.991 58.200 0.163 0.000 0.965 228 S CB -0.318 62.966 63.200 0.140 0.000 0.785 228 S HN 0.309 nan 8.310 nan 0.000 0.495 229 Q N 0.718 120.631 119.800 0.188 0.000 2.245 229 Q HA 0.250 4.599 4.340 0.014 0.000 0.201 229 Q C 2.298 178.411 176.000 0.188 0.000 0.955 229 Q CA 1.126 57.033 55.803 0.174 0.000 0.870 229 Q CB -0.263 28.582 28.738 0.178 0.000 0.945 229 Q HN 0.777 nan 8.270 nan 0.000 0.461 230 A N 0.227 123.138 122.820 0.151 0.000 2.095 230 A HA 0.095 4.424 4.320 0.014 0.000 0.212 230 A C 0.921 178.577 177.584 0.119 0.000 1.162 230 A CA -0.202 51.888 52.037 0.089 0.000 0.753 230 A CB 0.243 19.262 19.000 0.031 0.000 0.840 230 A HN 0.194 nan 8.150 nan 0.000 0.468 231 V N 2.306 122.262 119.914 0.070 0.000 2.529 231 V HA 0.239 4.368 4.120 0.014 0.000 0.292 231 V C 1.297 177.228 176.094 -0.272 0.000 1.028 231 V CA 1.464 63.669 62.300 -0.157 0.000 1.074 231 V CB 1.015 32.742 31.823 -0.161 0.000 0.958 231 V HN 0.630 nan 8.190 nan 0.000 0.481 232 T N 1.798 116.104 114.554 -0.414 0.000 2.975 232 T HA 0.127 4.486 4.350 0.014 0.000 0.261 232 T C 1.155 175.627 174.700 -0.380 0.000 0.984 232 T CA 0.703 62.509 62.100 -0.491 0.000 0.911 232 T CB -0.333 68.314 68.868 -0.368 0.000 1.127 232 T HN 0.908 nan 8.240 nan 0.000 0.514 233 H N 0.173 119.096 119.070 -0.246 0.000 2.539 233 H HA 0.350 4.914 4.556 0.014 0.000 0.269 233 H C -0.384 174.845 175.328 -0.165 0.000 0.980 233 H CA -0.812 55.132 56.048 -0.173 0.000 1.152 233 H CB -0.063 29.640 29.762 -0.098 0.000 1.407 233 H HN 0.113 nan 8.280 nan 0.000 0.564 234 N N 2.308 120.999 118.700 -0.015 0.000 2.514 234 N HA 0.077 4.826 4.740 0.014 0.000 0.277 234 N C -0.271 175.262 175.510 0.038 0.000 1.126 234 N CA -0.230 52.839 53.050 0.032 0.000 0.978 234 N CB 1.328 39.849 38.487 0.055 0.000 1.106 234 N HN 0.150 nan 8.380 nan 0.000 0.461 235 K N 1.172 121.646 120.400 0.124 0.000 2.270 235 K HA 0.152 4.480 4.320 0.014 0.000 0.276 235 K C 0.114 176.860 176.600 0.243 0.000 1.023 235 K CA -0.347 56.021 56.287 0.136 0.000 0.955 235 K CB 0.177 32.718 32.500 0.068 0.000 0.975 235 K HN 0.401 nan 8.250 nan 0.000 0.471 236 N N 1.136 119.972 118.700 0.228 0.000 2.500 236 N HA 0.175 4.924 4.740 0.014 0.000 0.236 236 N C 0.449 175.990 175.510 0.051 0.000 1.022 236 N CA -0.141 53.007 53.050 0.164 0.000 0.935 236 N CB 0.843 39.431 38.487 0.169 0.000 1.147 236 N HN 0.627 nan 8.380 nan 0.000 0.512 237 G N 2.338 111.088 108.800 -0.083 0.000 3.042 237 G HA2 0.051 4.019 3.960 0.014 0.000 0.212 237 G HA3 0.051 4.019 3.960 0.014 0.000 0.212 237 G C 0.141 174.874 174.900 -0.278 0.000 1.166 237 G CA -0.235 44.756 45.100 -0.181 0.000 0.767 237 G HN 0.457 nan 8.290 nan 0.000 0.546 238 F N 1.498 121.363 119.950 -0.142 0.000 2.518 238 F HA 0.378 4.915 4.527 0.017 0.000 0.359 238 F C 0.752 176.496 175.800 -0.093 0.000 1.118 238 F CA 0.112 58.023 58.000 -0.149 0.000 1.287 238 F CB 1.013 39.895 39.000 -0.196 0.000 1.132 238 F HN -0.223 nan 8.300 nan 0.000 0.587 239 K N 3.359 123.816 120.400 0.095 0.000 2.385 239 K HA 0.422 4.750 4.320 0.014 0.000 0.248 239 K C -0.756 175.869 176.600 0.041 0.000 0.955 239 K CA -0.986 55.327 56.287 0.045 0.000 0.816 239 K CB 2.143 34.651 32.500 0.013 0.000 1.250 239 K HN 0.508 nan 8.250 nan 0.000 0.434 240 L N 1.291 122.522 121.223 0.012 0.000 2.615 240 L HA -0.106 4.242 4.340 0.014 0.000 0.284 240 L C 1.415 178.292 176.870 0.011 0.000 1.237 240 L CA 1.554 56.391 54.840 -0.005 0.000 0.905 240 L CB -0.338 41.712 42.059 -0.015 0.000 1.149 240 L HN 1.106 nan 8.230 nan 0.000 0.499 241 G N 2.605 111.414 108.800 0.015 0.000 2.217 241 G HA2 -0.292 3.677 3.960 0.014 0.000 0.246 241 G HA3 -0.292 3.677 3.960 0.014 0.000 0.246 241 G C 0.367 175.312 174.900 0.074 0.000 0.990 241 G CA -0.122 45.000 45.100 0.037 0.000 0.627 241 G HN 0.482 nan 8.290 nan 0.000 0.522 242 M N 1.083 120.733 119.600 0.084 0.000 2.249 242 M HA 0.282 4.771 4.480 0.014 0.000 0.340 242 M C 0.659 177.063 176.300 0.173 0.000 1.166 242 M CA 0.884 56.258 55.300 0.124 0.000 1.115 242 M CB 0.457 33.144 32.600 0.144 0.000 1.606 242 M HN 0.133 nan 8.290 nan 0.000 0.448 243 K N 3.855 124.388 120.400 0.223 0.000 2.156 243 K HA 0.861 5.190 4.320 0.014 0.000 0.250 243 K C -0.876 175.912 176.600 0.313 0.000 0.955 243 K CA -0.739 55.752 56.287 0.340 0.000 0.855 243 K CB 1.777 34.618 32.500 0.568 0.000 1.101 243 K HN 0.607 nan 8.250 nan 0.000 0.434 244 L N -2.364 119.102 121.223 0.403 0.000 2.947 244 L HA 0.544 4.893 4.340 0.014 0.000 0.272 244 L C -1.374 175.746 176.870 0.417 0.000 1.071 244 L CA -1.216 53.812 54.840 0.313 0.000 0.987 244 L CB 1.435 43.725 42.059 0.384 0.000 1.577 244 L HN 0.461 nan 8.230 nan 0.000 0.373 245 E N -0.867 119.514 120.200 0.301 0.000 2.244 245 E HA 0.806 5.165 4.350 0.014 0.000 0.266 245 E C -0.826 175.885 176.600 0.185 0.000 0.914 245 E CA -0.871 55.734 56.400 0.342 0.000 0.794 245 E CB 2.335 32.318 29.700 0.472 0.000 1.210 245 E HN 0.971 nan 8.360 nan 0.000 0.414 246 G N 0.856 109.795 108.800 0.231 0.000 2.601 246 G HA2 0.413 4.381 3.960 0.014 0.000 0.291 246 G HA3 0.413 4.381 3.960 0.014 0.000 0.291 246 G C -0.824 174.187 174.900 0.184 0.000 1.456 246 G CA -0.982 44.187 45.100 0.114 0.000 0.804 246 G HN 0.591 nan 8.290 nan 0.000 0.499 247 I N -1.120 119.452 120.570 0.003 0.000 2.779 247 I HA 0.445 4.624 4.170 0.014 0.000 0.285 247 I C -0.432 175.679 176.117 -0.010 0.000 1.134 247 I CA -0.490 60.737 61.300 -0.122 0.000 1.398 247 I CB 1.134 39.015 38.000 -0.198 0.000 1.404 247 I HN 0.275 nan 8.210 nan 0.000 0.587 248 D N 6.887 127.328 120.400 0.068 0.000 2.338 248 D HA 0.209 4.858 4.640 0.014 0.000 0.255 248 D C -1.644 174.592 176.300 -0.107 0.000 1.237 248 D CA -2.440 51.588 54.000 0.046 0.000 0.883 248 D CB 1.351 42.192 40.800 0.068 0.000 1.087 248 D HN 0.345 nan 8.370 nan 0.000 0.485 249 P HA -0.119 nan 4.420 nan 0.000 0.220 249 P C 0.723 177.943 177.300 -0.133 0.000 1.148 249 P CA 0.924 63.864 63.100 -0.266 0.000 0.803 249 P CB 0.337 31.749 31.700 -0.480 0.000 0.782 250 Q N -1.807 117.908 119.800 -0.141 0.000 2.320 250 Q HA 0.023 4.372 4.340 0.014 0.000 0.201 250 Q C 0.089 176.070 176.000 -0.033 0.000 0.910 250 Q CA 0.497 56.241 55.803 -0.099 0.000 0.946 250 Q CB -0.205 28.454 28.738 -0.132 0.000 1.062 250 Q HN 0.412 nan 8.270 nan 0.000 0.503 251 H N -0.649 118.367 119.070 -0.089 0.000 2.922 251 H HA 0.210 4.773 4.556 0.013 0.000 0.219 251 H C -2.410 172.920 175.328 0.003 0.000 1.356 251 H CA -1.734 54.287 56.048 -0.046 0.000 1.424 251 H CB 0.743 30.472 29.762 -0.055 0.000 2.045 251 H HN -0.129 nan 8.280 nan 0.000 0.595 252 P HA -0.061 nan 4.420 nan 0.000 0.234 252 P C 1.291 178.731 177.300 0.234 0.000 1.167 252 P CA 1.112 64.347 63.100 0.225 0.000 0.763 252 P CB 0.220 32.099 31.700 0.298 0.000 0.835 253 S N -2.929 112.847 115.700 0.126 0.000 2.527 253 S HA 0.118 4.597 4.470 0.014 0.000 0.222 253 S C 0.932 175.472 174.600 -0.101 0.000 0.985 253 S CA 0.171 58.404 58.200 0.055 0.000 0.921 253 S CB -0.544 62.697 63.200 0.068 0.000 0.772 253 S HN -0.084 nan 8.310 nan 0.000 0.529 254 M N 1.666 121.125 119.600 -0.234 0.000 2.363 254 M HA 0.469 4.957 4.480 0.014 0.000 0.343 254 M C -1.442 174.632 176.300 -0.377 0.000 1.165 254 M CA -0.597 54.524 55.300 -0.298 0.000 1.046 254 M CB 1.030 33.437 32.600 -0.323 0.000 1.648 254 M HN 0.140 nan 8.290 nan 0.000 0.452 255 Y N 1.414 121.710 120.300 -0.007 0.000 2.393 255 Y HA 0.641 5.200 4.550 0.015 0.000 0.341 255 Y C -0.713 175.105 175.900 -0.136 0.000 0.988 255 Y CA -0.408 57.734 58.100 0.069 0.000 1.078 255 Y CB 1.612 40.138 38.460 0.111 0.000 1.203 255 Y HN 0.485 nan 8.280 nan 0.000 0.453 256 F N 2.164 122.202 119.950 0.147 0.000 2.603 256 F HA 0.529 5.068 4.527 0.021 0.000 0.317 256 F C -0.524 175.300 175.800 0.040 0.000 1.066 256 F CA -1.267 56.776 58.000 0.071 0.000 0.941 256 F CB 1.315 40.472 39.000 0.262 0.000 1.291 256 F HN 0.145 nan 8.300 nan 0.000 0.472 257 I N 3.584 124.226 120.570 0.121 0.000 2.496 257 I HA 0.234 4.412 4.170 0.014 0.000 0.285 257 I C -0.271 175.924 176.117 0.130 0.000 1.080 257 I CA 0.015 61.360 61.300 0.075 0.000 1.404 257 I CB 0.080 37.922 38.000 -0.263 0.000 1.403 257 I HN 0.345 nan 8.210 nan 0.000 0.539 258 L N 5.684 126.992 121.223 0.141 0.000 2.370 258 L HA 0.555 4.903 4.340 0.014 0.000 0.266 258 L C 0.025 176.954 176.870 0.099 0.000 1.002 258 L CA -0.552 54.286 54.840 -0.003 0.000 0.818 258 L CB 2.337 44.305 42.059 -0.152 0.000 1.325 258 L HN 0.480 nan 8.230 nan 0.000 0.418 259 T N 0.851 115.440 114.554 0.058 0.000 2.856 259 T HA 0.373 4.732 4.350 0.014 0.000 0.283 259 T C -0.211 174.467 174.700 -0.037 0.000 1.008 259 T CA -0.486 61.667 62.100 0.088 0.000 0.997 259 T CB 2.153 71.116 68.868 0.159 0.000 0.992 259 T HN 0.191 nan 8.240 nan 0.000 0.454 260 V N 3.174 123.064 119.914 -0.039 0.000 2.421 260 V HA 0.262 4.391 4.120 0.014 0.000 0.271 260 V C 1.194 177.215 176.094 -0.121 0.000 1.031 260 V CA 0.173 62.397 62.300 -0.126 0.000 1.032 260 V CB 0.198 31.989 31.823 -0.054 0.000 1.009 260 V HN 1.153 nan 8.190 nan 0.000 0.477 261 A N 4.442 127.138 122.820 -0.206 0.000 2.115 261 A HA 0.313 4.642 4.320 0.014 0.000 0.211 261 A C 0.758 178.222 177.584 -0.201 0.000 1.169 261 A CA 0.343 52.266 52.037 -0.191 0.000 0.787 261 A CB 0.226 19.095 19.000 -0.218 0.000 0.858 261 A HN 0.783 nan 8.150 nan 0.000 0.474 262 E N -1.256 118.786 120.200 -0.263 0.000 2.388 262 E HA 0.485 4.843 4.350 0.014 0.000 0.282 262 E C -2.145 174.346 176.600 -0.182 0.000 1.026 262 E CA -0.477 55.801 56.400 -0.204 0.000 0.820 262 E CB 2.004 31.560 29.700 -0.240 0.000 1.226 262 E HN -0.031 nan 8.360 nan 0.000 0.432 263 V N 2.215 122.109 119.914 -0.034 0.000 2.656 263 V HA 0.583 4.711 4.120 0.014 0.000 0.307 263 V C -0.859 175.304 176.094 0.116 0.000 1.051 263 V CA -0.745 61.578 62.300 0.037 0.000 0.893 263 V CB 1.603 33.444 31.823 0.031 0.000 0.999 263 V HN 0.801 nan 8.190 nan 0.000 0.426 264 C N 4.570 123.985 119.300 0.191 0.000 2.679 264 C HA 0.700 5.169 4.460 0.014 0.000 0.354 264 C C 0.987 176.038 174.990 0.102 0.000 1.067 264 C CA 0.481 59.546 59.018 0.078 0.000 1.317 264 C CB -0.255 27.479 27.740 -0.011 0.000 1.843 264 C HN 1.642 nan 8.230 nan 0.000 0.459 265 G N 4.630 113.455 108.800 0.042 0.000 2.622 265 G HA2 -0.364 3.605 3.960 0.014 0.000 0.307 265 G HA3 -0.364 3.605 3.960 0.014 0.000 0.307 265 G C 0.272 175.253 174.900 0.135 0.000 1.226 265 G CA 1.230 46.369 45.100 0.065 0.000 0.997 265 G HN 1.300 nan 8.290 nan 0.000 0.551 266 Y N 3.938 124.199 120.300 -0.066 0.000 2.495 266 Y HA 0.492 5.051 4.550 0.015 0.000 0.293 266 Y C 1.554 177.542 175.900 0.146 0.000 1.186 266 Y CA 0.247 58.330 58.100 -0.028 0.000 1.266 266 Y CB -0.042 38.293 38.460 -0.208 0.000 1.101 266 Y HN 0.411 nan 8.280 nan 0.000 0.517 267 R N 0.535 121.173 120.500 0.230 0.000 2.873 267 R HA 0.761 5.110 4.340 0.014 0.000 0.264 267 R C -1.434 174.999 176.300 0.222 0.000 1.026 267 R CA -1.095 55.170 56.100 0.276 0.000 1.002 267 R CB 1.925 32.533 30.300 0.513 0.000 1.174 267 R HN 0.148 nan 8.270 nan 0.000 0.488 268 L N -2.114 119.178 121.223 0.115 0.000 2.466 268 L HA 0.664 5.012 4.340 0.014 0.000 0.258 268 L C -0.821 175.729 176.870 -0.533 0.000 0.973 268 L CA -1.176 53.549 54.840 -0.192 0.000 0.826 268 L CB 2.209 44.051 42.059 -0.362 0.000 1.372 268 L HN 0.475 nan 8.230 nan 0.000 0.409 269 R N 2.217 122.089 120.500 -1.047 0.000 2.265 269 R HA 0.757 5.105 4.340 0.014 0.000 0.319 269 R C -1.492 174.321 176.300 -0.811 0.000 1.006 269 R CA -0.466 54.831 56.100 -1.337 0.000 0.880 269 R CB 1.075 30.355 30.300 -1.701 0.000 1.077 269 R HN 0.788 nan 8.270 nan 0.000 0.454 270 L N 3.480 124.172 121.223 -0.884 0.000 2.325 270 L HA 0.405 4.754 4.340 0.014 0.000 0.278 270 L C -0.503 176.035 176.870 -0.553 0.000 1.023 270 L CA -1.006 53.370 54.840 -0.774 0.000 0.811 270 L CB 1.641 43.017 42.059 -1.137 0.000 1.249 270 L HN 0.671 nan 8.230 nan 0.000 0.431 271 H N 1.893 120.734 119.070 -0.382 0.000 2.489 271 H HA 0.414 4.978 4.556 0.014 0.000 0.343 271 H C -1.214 174.066 175.328 -0.080 0.000 1.086 271 H CA -0.637 55.328 56.048 -0.139 0.000 1.198 271 H CB 1.089 30.818 29.762 -0.055 0.000 1.490 271 H HN 0.264 nan 8.280 nan 0.000 0.504 272 F N 3.527 123.170 119.950 -0.511 0.000 2.462 272 F HA 0.093 4.625 4.527 0.007 0.000 0.360 272 F C 0.415 176.017 175.800 -0.331 0.000 1.134 272 F CA -0.365 57.457 58.000 -0.297 0.000 1.148 272 F CB 0.000 38.836 39.000 -0.275 0.000 1.147 272 F HN 0.592 nan 8.300 nan 0.000 0.550 273 D N 2.517 122.969 120.400 0.086 0.000 2.658 273 D HA 0.238 4.887 4.640 0.014 0.000 0.230 273 D C 1.163 177.547 176.300 0.140 0.000 1.118 273 D CA 1.838 55.950 54.000 0.186 0.000 0.848 273 D CB 0.587 41.527 40.800 0.233 0.000 1.160 273 D HN 0.818 nan 8.370 nan 0.000 0.497 274 G N 1.077 109.963 108.800 0.144 0.000 2.268 274 G HA2 -0.293 3.675 3.960 0.014 0.000 0.240 274 G HA3 -0.293 3.675 3.960 0.014 0.000 0.240 274 G C 0.079 174.886 174.900 -0.154 0.000 1.010 274 G CA 0.025 45.099 45.100 -0.042 0.000 0.618 274 G HN 0.460 nan 8.290 nan 0.000 0.516 275 Y N 0.849 121.223 120.300 0.123 0.000 2.545 275 Y HA 0.736 5.292 4.550 0.010 0.000 0.324 275 Y C 1.135 177.167 175.900 0.221 0.000 1.220 275 Y CA -0.185 57.986 58.100 0.119 0.000 1.290 275 Y CB 1.068 39.534 38.460 0.010 0.000 1.355 275 Y HN 0.169 nan 8.280 nan 0.000 0.516 276 S N 0.199 116.157 115.700 0.431 0.000 2.568 276 S HA -0.018 4.461 4.470 0.014 0.000 0.282 276 S C 0.882 175.683 174.600 0.334 0.000 1.338 276 S CA -0.318 58.055 58.200 0.288 0.000 1.045 276 S CB 0.319 63.587 63.200 0.115 0.000 0.873 276 S HN 0.729 nan 8.310 nan 0.000 0.516 277 E N 1.831 122.198 120.200 0.279 0.000 2.333 277 E HA -0.138 4.221 4.350 0.014 0.000 0.198 277 E C 2.074 178.753 176.600 0.132 0.000 1.007 277 E CA 1.225 57.775 56.400 0.251 0.000 0.845 277 E CB -0.465 29.298 29.700 0.105 0.000 0.766 277 E HN 0.902 nan 8.360 nan 0.000 0.507 278 C N 0.499 119.794 119.300 -0.008 0.000 2.409 278 C HA -0.092 4.376 4.460 0.014 0.000 0.284 278 C C 2.057 176.965 174.990 -0.137 0.000 1.354 278 C CA 0.302 59.245 59.018 -0.125 0.000 1.787 278 C CB -1.020 26.574 27.740 -0.243 0.000 1.900 278 C HN 0.373 nan 8.230 nan 0.000 0.520 279 H N 0.334 119.465 119.070 0.102 0.000 2.539 279 H HA 0.195 4.765 4.556 0.024 0.000 0.267 279 H C -0.152 175.389 175.328 0.355 0.000 0.982 279 H CA 0.411 56.527 56.048 0.113 0.000 1.146 279 H CB -0.381 29.302 29.762 -0.131 0.000 1.382 279 H HN 0.527 nan 8.280 nan 0.000 0.577 280 D N 1.568 122.189 120.400 0.369 0.000 2.449 280 D HA 0.090 4.739 4.640 0.014 0.000 0.236 280 D C 0.356 176.824 176.300 0.279 0.000 1.149 280 D CA 0.606 54.758 54.000 0.253 0.000 0.878 280 D CB 0.372 41.219 40.800 0.079 0.000 1.198 280 D HN 0.221 nan 8.370 nan 0.000 0.446 281 F N -1.411 118.511 119.950 -0.047 0.000 2.645 281 F HA 0.674 5.207 4.527 0.010 0.000 0.310 281 F C -1.562 174.167 175.800 -0.119 0.000 1.102 281 F CA -1.479 56.522 58.000 0.001 0.000 0.952 281 F CB 0.909 39.945 39.000 0.060 0.000 1.326 281 F HN 0.144 nan 8.300 nan 0.000 0.456 282 W N 2.573 123.922 121.300 0.082 0.000 2.469 282 W HA 0.707 5.359 4.660 -0.014 0.000 0.320 282 W C -0.670 175.871 176.519 0.036 0.000 1.086 282 W CA -0.745 56.583 57.345 -0.028 0.000 1.211 282 W CB 1.935 31.417 29.460 0.036 0.000 1.298 282 W HN 0.582 nan 8.180 nan 0.000 0.525 283 V N 0.049 120.051 119.914 0.147 0.000 3.102 283 V HA 0.590 4.719 4.120 0.014 0.000 0.312 283 V C -0.483 175.653 176.094 0.069 0.000 1.135 283 V CA -1.598 60.758 62.300 0.093 0.000 1.022 283 V CB 1.566 33.367 31.823 -0.036 0.000 1.056 283 V HN 0.612 nan 8.190 nan 0.000 0.436 284 N N 0.805 119.538 118.700 0.055 0.000 2.483 284 N HA 0.597 5.346 4.740 0.014 0.000 0.269 284 N C 1.121 176.475 175.510 -0.260 0.000 1.209 284 N CA -0.070 52.984 53.050 0.006 0.000 0.969 284 N CB 1.469 40.077 38.487 0.200 0.000 1.173 284 N HN 0.999 nan 8.380 nan 0.000 0.475 285 A N 1.156 123.610 122.820 -0.609 0.000 2.121 285 A HA -0.163 4.166 4.320 0.014 0.000 0.218 285 A C 1.271 178.674 177.584 -0.301 0.000 1.154 285 A CA 1.120 52.818 52.037 -0.565 0.000 0.679 285 A CB -0.577 17.995 19.000 -0.713 0.000 0.795 285 A HN 0.819 nan 8.150 nan 0.000 0.458 286 N N -0.241 118.339 118.700 -0.199 0.000 2.276 286 N HA 0.042 4.790 4.740 0.014 0.000 0.212 286 N C 0.177 175.695 175.510 0.013 0.000 1.127 286 N CA 0.535 53.614 53.050 0.048 0.000 0.834 286 N CB -0.591 38.055 38.487 0.265 0.000 1.014 286 N HN 0.127 nan 8.380 nan 0.000 0.491 287 S N 1.908 117.568 115.700 -0.067 0.000 2.552 287 S HA 0.092 4.570 4.470 0.014 0.000 0.289 287 S C -1.321 173.218 174.600 -0.101 0.000 1.304 287 S CA -0.834 57.317 58.200 -0.082 0.000 1.063 287 S CB 0.690 63.815 63.200 -0.126 0.000 0.848 287 S HN 0.241 nan 8.310 nan 0.000 0.499 288 P HA 0.190 nan 4.420 nan 0.000 0.255 288 P C -0.144 176.951 177.300 -0.342 0.000 1.248 288 P CA 0.216 63.216 63.100 -0.165 0.000 0.807 288 P CB 0.147 31.771 31.700 -0.126 0.000 1.150 289 D N 0.470 120.669 120.400 -0.336 0.000 2.328 289 D HA 0.151 4.799 4.640 0.014 0.000 0.221 289 D C 1.003 177.009 176.300 -0.491 0.000 1.072 289 D CA 0.246 53.994 54.000 -0.420 0.000 0.850 289 D CB 0.311 40.963 40.800 -0.247 0.000 0.922 289 D HN 0.385 nan 8.370 nan 0.000 0.516 290 I N -2.856 117.377 120.570 -0.561 0.000 2.785 290 I HA 0.529 4.708 4.170 0.014 0.000 0.302 290 I C -0.714 175.029 176.117 -0.624 0.000 1.069 290 I CA -0.810 60.241 61.300 -0.415 0.000 1.045 290 I CB 2.616 40.568 38.000 -0.080 0.000 1.236 290 I HN -0.264 nan 8.210 nan 0.000 0.429 291 H N 1.375 120.318 119.070 -0.212 0.000 3.012 291 H HA 0.502 5.067 4.556 0.016 0.000 0.367 291 H C -2.819 171.866 175.328 -1.071 0.000 1.211 291 H CA -1.630 53.987 56.048 -0.717 0.000 1.139 291 H CB 2.389 31.525 29.762 -1.044 0.000 1.838 291 H HN 0.420 nan 8.280 nan 0.000 0.550 292 P HA 0.162 nan 4.420 nan 0.000 0.274 292 P C -0.305 176.739 177.300 -0.426 0.000 1.237 292 P CA -0.465 62.008 63.100 -1.045 0.000 0.793 292 P CB 0.492 31.724 31.700 -0.780 0.000 0.977 293 A N 1.357 123.862 122.820 -0.525 0.000 2.584 293 A HA 0.353 4.682 4.320 0.014 0.000 0.239 293 A C 1.511 178.740 177.584 -0.591 0.000 1.043 293 A CA 1.077 52.560 52.037 -0.922 0.000 0.756 293 A CB -1.687 16.233 19.000 -1.800 0.000 0.963 293 A HN 0.912 nan 8.150 nan 0.000 0.511 294 G N 1.119 109.691 108.800 -0.379 0.000 2.213 294 G HA2 -0.336 3.632 3.960 0.014 0.000 0.236 294 G HA3 -0.336 3.632 3.960 0.014 0.000 0.236 294 G C 0.842 175.629 174.900 -0.188 0.000 0.991 294 G CA 0.960 45.910 45.100 -0.249 0.000 0.629 294 G HN 1.410 nan 8.290 nan 0.000 0.517 295 W N 1.802 122.955 121.300 -0.246 0.000 2.355 295 W HA 0.038 4.708 4.660 0.016 0.000 0.309 295 W C 2.319 178.742 176.519 -0.161 0.000 1.206 295 W CA 3.022 60.239 57.345 -0.213 0.000 1.284 295 W CB -0.497 28.823 29.460 -0.234 0.000 1.145 295 W HN 0.530 nan 8.180 nan 0.000 0.502 296 F N 0.912 120.885 119.950 0.039 0.000 2.134 296 F HA -0.079 4.456 4.527 0.014 0.000 0.299 296 F C 2.044 177.710 175.800 -0.222 0.000 1.097 296 F CA 1.979 59.845 58.000 -0.224 0.000 1.264 296 F CB -1.486 37.525 39.000 0.019 0.000 1.001 296 F HN 0.098 nan 8.300 nan 0.000 0.479 297 E N 0.794 120.602 120.200 -0.653 0.000 2.072 297 E HA -0.184 4.175 4.350 0.014 0.000 0.191 297 E C 2.081 178.527 176.600 -0.258 0.000 0.985 297 E CA 1.314 57.494 56.400 -0.366 0.000 0.801 297 E CB -0.112 29.335 29.700 -0.423 0.000 0.750 297 E HN 0.496 nan 8.360 nan 0.000 0.452 298 K N -0.611 119.599 120.400 -0.316 0.000 2.209 298 K HA -0.084 4.244 4.320 0.014 0.000 0.204 298 K C 1.864 178.273 176.600 -0.319 0.000 1.048 298 K CA 1.616 57.740 56.287 -0.272 0.000 0.940 298 K CB 0.070 32.419 32.500 -0.252 0.000 0.729 298 K HN 0.275 nan 8.250 nan 0.000 0.451 299 T N -3.913 110.355 114.554 -0.477 0.000 3.044 299 T HA 0.241 4.600 4.350 0.014 0.000 0.260 299 T C 1.064 175.497 174.700 -0.446 0.000 1.019 299 T CA 0.230 62.036 62.100 -0.490 0.000 0.921 299 T CB 0.900 69.282 68.868 -0.811 0.000 1.053 299 T HN 0.257 nan 8.240 nan 0.000 0.533 300 G N 1.793 110.392 108.800 -0.336 0.000 2.147 300 G HA2 -0.207 3.762 3.960 0.014 0.000 0.244 300 G HA3 -0.207 3.762 3.960 0.014 0.000 0.244 300 G C -0.112 174.586 174.900 -0.337 0.000 1.005 300 G CA -0.044 44.893 45.100 -0.272 0.000 0.713 300 G HN 0.720 nan 8.290 nan 0.000 0.515 301 H N -0.320 118.645 119.070 -0.174 0.000 2.495 301 H HA 0.476 5.041 4.556 0.015 0.000 0.350 301 H C 0.463 175.787 175.328 -0.007 0.000 1.202 301 H CA 0.057 56.045 56.048 -0.101 0.000 1.322 301 H CB 1.423 31.001 29.762 -0.307 0.000 1.544 301 H HN 0.286 nan 8.280 nan 0.000 0.565 302 K N 1.339 121.804 120.400 0.107 0.000 2.130 302 K HA 0.307 4.635 4.320 0.014 0.000 0.268 302 K C -0.984 175.454 176.600 -0.270 0.000 0.983 302 K CA -0.717 55.524 56.287 -0.077 0.000 0.893 302 K CB 0.880 33.361 32.500 -0.031 0.000 1.066 302 K HN 0.244 nan 8.250 nan 0.000 0.450 303 L N 3.227 124.060 121.223 -0.650 0.000 2.317 303 L HA 0.288 4.637 4.340 0.014 0.000 0.281 303 L C -1.006 175.507 176.870 -0.594 0.000 1.024 303 L CA -0.192 54.165 54.840 -0.805 0.000 0.810 303 L CB 1.732 42.916 42.059 -1.459 0.000 1.240 303 L HN 0.579 nan 8.230 nan 0.000 0.427 304 Q N 6.554 125.943 119.800 -0.686 0.000 2.377 304 Q HA 0.374 4.723 4.340 0.014 0.000 0.249 304 Q C -2.317 173.305 176.000 -0.629 0.000 1.005 304 Q CA -1.941 53.410 55.803 -0.754 0.000 0.912 304 Q CB 0.788 28.658 28.738 -1.447 0.000 1.223 304 Q HN 0.453 nan 8.270 nan 0.000 0.459 305 P HA 0.237 nan 4.420 nan 0.000 0.274 305 P C -2.480 174.702 177.300 -0.197 0.000 1.256 305 P CA -1.533 61.300 63.100 -0.444 0.000 0.795 305 P CB -0.190 31.372 31.700 -0.231 0.000 1.038 306 P HA 0.050 nan 4.420 nan 0.000 0.268 306 P C 0.038 177.294 177.300 -0.072 0.000 1.208 306 P CA 0.134 63.131 63.100 -0.171 0.000 0.777 306 P CB 0.194 31.639 31.700 -0.425 0.000 0.875 307 K N 1.416 121.580 120.400 -0.393 0.000 2.511 307 K HA 0.179 4.508 4.320 0.014 0.000 0.280 307 K C 1.216 177.815 176.600 -0.001 0.000 1.008 307 K CA 1.186 57.212 56.287 -0.436 0.000 1.050 307 K CB -0.677 31.300 32.500 -0.871 0.000 0.889 307 K HN 0.745 nan 8.250 nan 0.000 0.484 308 G N 2.884 111.723 108.800 0.065 0.000 2.279 308 G HA2 -0.277 3.692 3.960 0.014 0.000 0.223 308 G HA3 -0.277 3.692 3.960 0.014 0.000 0.223 308 G C -0.445 174.513 174.900 0.097 0.000 1.015 308 G CA -0.130 45.027 45.100 0.096 0.000 0.621 308 G HN 0.614 nan 8.290 nan 0.000 0.506 309 Y N 1.201 121.504 120.300 0.004 0.000 2.299 309 Y HA 0.647 5.206 4.550 0.014 0.000 0.326 309 Y C 0.802 176.708 175.900 0.009 0.000 1.164 309 Y CA -0.643 57.472 58.100 0.026 0.000 1.234 309 Y CB 1.100 39.587 38.460 0.044 0.000 1.219 309 Y HN -0.034 nan 8.280 nan 0.000 0.497 310 K N 1.554 122.029 120.400 0.125 0.000 2.118 310 K HA 0.075 4.404 4.320 0.014 0.000 0.264 310 K C 0.887 177.553 176.600 0.110 0.000 1.000 310 K CA -0.214 56.122 56.287 0.082 0.000 0.929 310 K CB 0.949 33.473 32.500 0.040 0.000 1.021 310 K HN 0.714 nan 8.250 nan 0.000 0.463 311 E N 1.617 121.845 120.200 0.046 0.000 2.072 311 E HA -0.178 4.181 4.350 0.014 0.000 0.191 311 E C 0.564 177.209 176.600 0.074 0.000 0.985 311 E CA 1.222 57.629 56.400 0.013 0.000 0.801 311 E CB 0.264 29.931 29.700 -0.056 0.000 0.750 311 E HN 0.577 nan 8.360 nan 0.000 0.452 312 E N 0.213 120.453 120.200 0.066 0.000 2.274 312 E HA -0.172 4.187 4.350 0.014 0.000 0.194 312 E C 1.675 178.337 176.600 0.103 0.000 0.996 312 E CA 1.019 57.466 56.400 0.078 0.000 0.840 312 E CB 0.034 29.763 29.700 0.049 0.000 0.772 312 E HN 0.446 nan 8.360 nan 0.000 0.491 313 E N 0.326 120.594 120.200 0.113 0.000 2.502 313 E HA -0.068 4.290 4.350 0.014 0.000 0.194 313 E C 0.127 176.829 176.600 0.171 0.000 1.062 313 E CA -0.241 56.225 56.400 0.110 0.000 0.867 313 E CB -0.151 29.590 29.700 0.068 0.000 0.888 313 E HN 0.035 nan 8.360 nan 0.000 0.510 314 F N 2.564 122.565 119.950 0.085 0.000 2.438 314 F HA 0.220 4.756 4.527 0.014 0.000 0.356 314 F C -0.361 175.480 175.800 0.068 0.000 1.099 314 F CA -0.212 57.823 58.000 0.060 0.000 1.185 314 F CB 1.382 40.339 39.000 -0.073 0.000 1.115 314 F HN -0.061 nan 8.300 nan 0.000 0.526 315 S N 5.896 121.151 115.700 -0.742 0.000 2.672 315 S HA 0.185 4.664 4.470 0.014 0.000 0.291 315 S C 0.253 174.456 174.600 -0.661 0.000 1.145 315 S CA -0.802 57.141 58.200 -0.429 0.000 1.013 315 S CB 0.307 63.419 63.200 -0.147 0.000 1.017 315 S HN 0.894 nan 8.310 nan 0.000 0.487 316 W N 3.152 124.261 121.300 -0.317 0.000 2.338 316 W HA -0.185 4.483 4.660 0.012 0.000 0.304 316 W C 2.809 179.309 176.519 -0.031 0.000 1.212 316 W CA 1.860 59.157 57.345 -0.080 0.000 1.264 316 W CB -0.192 29.323 29.460 0.091 0.000 1.142 316 W HN 0.928 nan 8.180 nan 0.000 0.512 317 S N -0.500 115.324 115.700 0.206 0.000 2.359 317 S HA -0.323 4.156 4.470 0.014 0.000 0.224 317 S C 1.715 176.368 174.600 0.088 0.000 1.035 317 S CA 1.566 59.845 58.200 0.132 0.000 1.018 317 S CB -0.825 62.422 63.200 0.078 0.000 0.876 317 S HN 0.292 nan 8.310 nan 0.000 0.448 318 Q N 0.289 120.109 119.800 0.033 0.000 2.083 318 Q HA -0.039 4.310 4.340 0.014 0.000 0.198 318 Q C 1.884 177.924 176.000 0.065 0.000 0.969 318 Q CA 1.508 57.329 55.803 0.030 0.000 0.838 318 Q CB -0.914 27.828 28.738 0.006 0.000 0.900 318 Q HN 0.688 nan 8.270 nan 0.000 0.436 319 Y N 0.280 120.498 120.300 -0.136 0.000 2.145 319 Y HA -0.168 4.390 4.550 0.012 0.000 0.286 319 Y C 1.717 177.658 175.900 0.067 0.000 1.145 319 Y CA 1.711 59.756 58.100 -0.091 0.000 1.148 319 Y CB -0.253 37.997 38.460 -0.351 0.000 0.981 319 Y HN 0.148 nan 8.280 nan 0.000 0.507 320 L N -0.404 120.917 121.223 0.165 0.000 2.131 320 L HA -0.234 4.114 4.340 0.014 0.000 0.210 320 L C 2.696 179.579 176.870 0.023 0.000 1.092 320 L CA 1.616 56.527 54.840 0.118 0.000 0.759 320 L CB -0.540 41.653 42.059 0.223 0.000 0.903 320 L HN 0.145 nan 8.230 nan 0.000 0.435 321 R N -0.111 120.407 120.500 0.031 0.000 2.070 321 R HA -0.145 4.204 4.340 0.014 0.000 0.233 321 R C 2.501 178.793 176.300 -0.014 0.000 1.137 321 R CA 1.836 57.944 56.100 0.014 0.000 0.945 321 R CB -0.127 30.188 30.300 0.025 0.000 0.845 321 R HN 0.181 nan 8.270 nan 0.000 0.430 322 S N -0.443 115.243 115.700 -0.025 0.000 2.383 322 S HA -0.139 4.339 4.470 0.014 0.000 0.229 322 S C 1.796 176.347 174.600 -0.081 0.000 1.030 322 S CA 1.885 60.067 58.200 -0.030 0.000 1.002 322 S CB -0.208 63.005 63.200 0.021 0.000 0.829 322 S HN 0.695 nan 8.310 nan 0.000 0.467 323 T N -1.246 113.202 114.554 -0.177 0.000 3.081 323 T HA 0.238 4.596 4.350 0.014 0.000 0.250 323 T C 0.460 175.112 174.700 -0.080 0.000 1.100 323 T CA -0.252 61.742 62.100 -0.177 0.000 1.038 323 T CB -0.245 68.404 68.868 -0.365 0.000 0.962 323 T HN 0.330 nan 8.240 nan 0.000 0.516 324 R N 0.579 121.049 120.500 -0.049 0.000 3.333 324 R HA -0.101 4.248 4.340 0.014 0.000 0.256 324 R C 0.007 176.307 176.300 -0.000 0.000 1.010 324 R CA 0.303 56.394 56.100 -0.014 0.000 0.680 324 R CB -2.466 27.828 30.300 -0.010 0.000 1.102 324 R HN 0.699 nan 8.270 nan 0.000 0.440 325 A N 0.515 123.341 122.820 0.010 0.000 2.386 325 A HA 0.669 4.997 4.320 0.014 0.000 0.308 325 A C -0.420 177.206 177.584 0.071 0.000 1.128 325 A CA -0.674 51.388 52.037 0.042 0.000 0.789 325 A CB 1.451 20.483 19.000 0.053 0.000 1.325 325 A HN 0.251 nan 8.150 nan 0.000 0.437 326 Q N 0.010 119.855 119.800 0.076 0.000 2.342 326 Q HA 0.606 4.955 4.340 0.014 0.000 0.267 326 Q C -0.341 175.709 176.000 0.084 0.000 1.038 326 Q CA -0.831 55.013 55.803 0.067 0.000 0.832 326 Q CB 2.261 31.022 28.738 0.039 0.000 1.323 326 Q HN 0.935 nan 8.270 nan 0.000 0.448 327 A N 1.301 124.142 122.820 0.035 0.000 2.388 327 A HA 0.570 4.899 4.320 0.014 0.000 0.257 327 A C -0.047 177.542 177.584 0.009 0.000 1.095 327 A CA -0.192 51.825 52.037 -0.033 0.000 0.791 327 A CB 0.302 19.157 19.000 -0.241 0.000 1.029 327 A HN 0.776 nan 8.150 nan 0.000 0.489 328 A N 4.059 126.931 122.820 0.086 0.000 2.548 328 A HA 0.472 4.801 4.320 0.014 0.000 0.247 328 A C -2.188 175.442 177.584 0.076 0.000 1.067 328 A CA -0.742 51.358 52.037 0.106 0.000 0.757 328 A CB -0.768 18.437 19.000 0.342 0.000 0.996 328 A HN 0.629 nan 8.150 nan 0.000 0.504 329 P HA 0.076 nan 4.420 nan 0.000 0.267 329 P C 0.528 177.829 177.300 0.002 0.000 1.200 329 P CA -0.131 62.939 63.100 -0.051 0.000 0.772 329 P CB 0.529 32.178 31.700 -0.086 0.000 0.855 330 K N 1.667 122.110 120.400 0.072 0.000 2.103 330 K HA -0.222 4.107 4.320 0.014 0.000 0.207 330 K C 1.893 178.605 176.600 0.187 0.000 1.048 330 K CA 1.468 57.843 56.287 0.147 0.000 0.930 330 K CB -0.475 32.068 32.500 0.071 0.000 0.716 330 K HN 0.718 nan 8.250 nan 0.000 0.444 331 H N 0.733 119.852 119.070 0.082 0.000 2.518 331 H HA -0.067 4.498 4.556 0.015 0.000 0.289 331 H C 1.708 177.033 175.328 -0.005 0.000 1.051 331 H CA 0.812 56.883 56.048 0.037 0.000 1.280 331 H CB -0.404 29.355 29.762 -0.005 0.000 1.380 331 H HN 0.185 nan 8.280 nan 0.000 0.566 332 L N -0.146 120.794 121.223 -0.471 0.000 2.291 332 L HA 0.019 4.368 4.340 0.014 0.000 0.214 332 L C 0.370 177.032 176.870 -0.347 0.000 1.120 332 L CA 0.406 54.888 54.840 -0.598 0.000 0.799 332 L CB -0.249 41.041 42.059 -1.280 0.000 0.925 332 L HN 0.022 nan 8.230 nan 0.000 0.446 333 F N -0.630 119.296 119.950 -0.041 0.000 2.405 333 F HA 0.116 4.651 4.527 0.014 0.000 0.355 333 F C 1.260 177.088 175.800 0.046 0.000 1.121 333 F CA -0.596 57.427 58.000 0.039 0.000 1.112 333 F CB 1.085 40.105 39.000 0.033 0.000 1.126 333 F HN -0.275 nan 8.300 nan 0.000 0.481 334 V N -0.332 119.690 119.914 0.180 0.000 2.626 334 V HA -0.075 4.053 4.120 0.014 0.000 0.252 334 V C 0.796 176.977 176.094 0.144 0.000 1.067 334 V CA 1.450 63.833 62.300 0.138 0.000 1.081 334 V CB -0.380 31.501 31.823 0.097 0.000 0.686 334 V HN 0.601 nan 8.190 nan 0.000 0.468 341 P HA 0.091 nan 4.420 nan 0.000 0.267 341 P C -2.256 175.153 177.300 0.182 0.000 1.195 341 P CA -0.325 62.872 63.100 0.162 0.000 0.773 341 P CB -0.449 31.340 31.700 0.149 0.000 0.837 342 P HA 0.052 nan 4.420 nan 0.000 0.273 342 P C -0.449 177.014 177.300 0.271 0.000 1.319 342 P CA -0.230 63.019 63.100 0.249 0.000 0.885 342 P CB 0.151 32.043 31.700 0.320 0.000 1.015 343 L N 3.850 125.229 121.223 0.261 0.000 2.628 343 L HA 0.086 4.434 4.340 0.014 0.000 0.274 343 L C 1.835 178.813 176.870 0.180 0.000 1.209 343 L CA 1.815 56.828 54.840 0.288 0.000 0.930 343 L CB -1.392 40.889 42.059 0.371 0.000 1.183 343 L HN 0.849 nan 8.230 nan 0.000 0.492 344 G N 3.260 112.101 108.800 0.067 0.000 2.199 344 G HA2 -0.298 3.671 3.960 0.014 0.000 0.254 344 G HA3 -0.298 3.671 3.960 0.014 0.000 0.254 344 G C 0.199 174.718 174.900 -0.634 0.000 0.982 344 G CA -0.171 44.666 45.100 -0.438 0.000 0.632 344 G HN 0.402 nan 8.290 nan 0.000 0.529 345 F N 1.989 121.721 119.950 -0.363 0.000 2.361 345 F HA 0.627 5.164 4.527 0.015 0.000 0.364 345 F C 0.632 176.275 175.800 -0.261 0.000 1.117 345 F CA -0.418 57.294 58.000 -0.481 0.000 1.071 345 F CB 1.474 39.969 39.000 -0.841 0.000 1.188 345 F HN 0.046 nan 8.300 nan 0.000 0.464 346 Q N 1.946 121.683 119.800 -0.104 0.000 2.413 346 Q HA 0.482 4.831 4.340 0.014 0.000 0.276 346 Q C -0.843 175.141 176.000 -0.026 0.000 1.099 346 Q CA -1.320 54.466 55.803 -0.028 0.000 0.814 346 Q CB 3.245 31.964 28.738 -0.032 0.000 1.379 346 Q HN 0.306 nan 8.270 nan 0.000 0.436 347 V N 1.469 121.393 119.914 0.017 0.000 2.644 347 V HA 0.068 4.197 4.120 0.014 0.000 0.305 347 V C 1.286 177.380 176.094 -0.001 0.000 1.053 347 V CA 2.213 64.525 62.300 0.020 0.000 1.186 347 V CB 0.216 32.060 31.823 0.036 0.000 0.895 347 V HN 1.163 nan 8.190 nan 0.000 0.490 348 G N 3.882 112.683 108.800 0.002 0.000 2.232 348 G HA2 -0.221 3.747 3.960 0.014 0.000 0.226 348 G HA3 -0.221 3.747 3.960 0.014 0.000 0.226 348 G C 0.181 175.078 174.900 -0.004 0.000 0.996 348 G CA 0.090 45.193 45.100 0.004 0.000 0.626 348 G HN 0.536 nan 8.290 nan 0.000 0.509 349 M N 0.934 120.511 119.600 -0.039 0.000 2.240 349 M HA 0.400 4.888 4.480 0.014 0.000 0.333 349 M C 0.653 176.941 176.300 -0.021 0.000 1.110 349 M CA 0.507 55.764 55.300 -0.071 0.000 1.173 349 M CB 0.671 33.166 32.600 -0.175 0.000 1.458 349 M HN 0.058 nan 8.290 nan 0.000 0.458 350 K N 2.743 123.138 120.400 -0.009 0.000 2.166 350 K HA 0.860 5.189 4.320 0.014 0.000 0.245 350 K C -0.895 175.698 176.600 -0.012 0.000 0.967 350 K CA -0.741 55.596 56.287 0.085 0.000 0.863 350 K CB 1.969 34.632 32.500 0.272 0.000 1.107 350 K HN 0.658 nan 8.250 nan 0.000 0.436 351 L N -2.455 118.837 121.223 0.115 0.000 2.828 351 L HA 0.545 4.894 4.340 0.014 0.000 0.264 351 L C -1.374 175.659 176.870 0.271 0.000 1.106 351 L CA -1.168 53.738 54.840 0.110 0.000 0.955 351 L CB 1.743 43.958 42.059 0.259 0.000 1.558 351 L HN 0.462 nan 8.230 nan 0.000 0.386 352 E N 0.452 120.795 120.200 0.239 0.000 2.166 352 E HA 0.765 5.123 4.350 0.014 0.000 0.275 352 E C -0.974 175.753 176.600 0.213 0.000 0.941 352 E CA -0.812 55.775 56.400 0.311 0.000 0.784 352 E CB 2.210 32.124 29.700 0.355 0.000 1.115 352 E HN 0.776 nan 8.360 nan 0.000 0.399 353 A N 2.205 125.164 122.820 0.232 0.000 2.539 353 A HA 0.486 4.815 4.320 0.014 0.000 0.296 353 A C -0.816 177.021 177.584 0.422 0.000 1.073 353 A CA -0.698 51.492 52.037 0.255 0.000 0.700 353 A CB 1.329 20.387 19.000 0.097 0.000 1.296 353 A HN 0.380 nan 8.150 nan 0.000 0.405 354 V N 2.293 122.449 119.914 0.403 0.000 2.521 354 V HA 0.109 4.238 4.120 0.014 0.000 0.286 354 V C 0.243 176.593 176.094 0.426 0.000 1.034 354 V CA -0.074 62.438 62.300 0.353 0.000 1.045 354 V CB 0.933 32.971 31.823 0.357 0.000 0.974 354 V HN 0.863 nan 8.190 nan 0.000 0.480 355 D N 4.696 125.127 120.400 0.051 0.000 2.342 355 D HA 0.079 4.727 4.640 0.014 0.000 0.260 355 D C 1.327 177.560 176.300 -0.112 0.000 1.278 355 D CA 0.097 53.903 54.000 -0.325 0.000 0.910 355 D CB 0.567 40.914 40.800 -0.756 0.000 1.079 355 D HN 0.423 nan 8.370 nan 0.000 0.496 356 R N 3.114 123.583 120.500 -0.051 0.000 2.193 356 R HA -0.063 4.285 4.340 0.014 0.000 0.229 356 R C 1.555 177.801 176.300 -0.089 0.000 1.110 356 R CA 0.833 56.840 56.100 -0.155 0.000 0.988 356 R CB 0.105 30.187 30.300 -0.363 0.000 0.871 356 R HN 0.545 nan 8.270 nan 0.000 0.458 357 M N -0.161 119.406 119.600 -0.055 0.000 2.506 357 M HA 0.023 4.512 4.480 0.014 0.000 0.260 357 M C -0.025 176.235 176.300 -0.066 0.000 1.104 357 M CA 0.931 56.223 55.300 -0.013 0.000 1.112 357 M CB 0.027 32.711 32.600 0.141 0.000 1.401 357 M HN -0.000 nan 8.290 nan 0.000 0.473 358 N N 0.451 119.064 118.700 -0.146 0.000 2.725 358 N HA 0.206 4.955 4.740 0.014 0.000 0.248 358 N C -2.357 173.072 175.510 -0.134 0.000 1.402 358 N CA -0.733 52.220 53.050 -0.162 0.000 0.766 358 N CB 1.505 39.833 38.487 -0.265 0.000 1.223 358 N HN -0.039 nan 8.380 nan 0.000 0.515 359 P HA -0.062 nan 4.420 nan 0.000 0.230 359 P C 1.387 178.677 177.300 -0.016 0.000 1.158 359 P CA 0.888 63.976 63.100 -0.020 0.000 0.769 359 P CB 0.248 31.946 31.700 -0.004 0.000 0.807 360 S N -1.553 114.121 115.700 -0.042 0.000 2.562 360 S HA 0.052 4.530 4.470 0.014 0.000 0.221 360 S C 0.668 175.255 174.600 -0.021 0.000 0.975 360 S CA 0.081 58.265 58.200 -0.028 0.000 0.918 360 S CB -0.869 62.307 63.200 -0.039 0.000 0.772 360 S HN 0.048 nan 8.310 nan 0.000 0.531 361 L N 2.407 123.597 121.223 -0.054 0.000 2.282 361 L HA 0.566 4.915 4.340 0.014 0.000 0.288 361 L C -0.834 176.034 176.870 -0.004 0.000 1.033 361 L CA -0.854 53.944 54.840 -0.070 0.000 0.807 361 L CB 1.710 43.652 42.059 -0.195 0.000 1.209 361 L HN -0.006 nan 8.230 nan 0.000 0.423 362 V N 2.229 122.182 119.914 0.064 0.000 2.435 362 V HA 0.465 4.593 4.120 0.014 0.000 0.290 362 V C -0.151 176.019 176.094 0.126 0.000 1.030 362 V CA -0.399 61.993 62.300 0.154 0.000 0.881 362 V CB 1.687 33.662 31.823 0.253 0.000 0.983 362 V HN 0.880 nan 8.190 nan 0.000 0.445 363 C N 3.293 122.708 119.300 0.192 0.000 2.802 363 C HA 0.570 5.039 4.460 0.014 0.000 0.307 363 C C 0.123 175.219 174.990 0.176 0.000 1.222 363 C CA -1.022 58.080 59.018 0.139 0.000 1.580 363 C CB 1.794 29.657 27.740 0.205 0.000 2.119 363 C HN 0.604 nan 8.230 nan 0.000 0.479 364 V N 2.566 122.472 119.914 -0.014 0.000 2.493 364 V HA 0.431 4.560 4.120 0.014 0.000 0.292 364 V C 0.650 176.811 176.094 0.110 0.000 1.016 364 V CA 0.907 63.186 62.300 -0.036 0.000 1.097 364 V CB 0.062 31.505 31.823 -0.633 0.000 0.947 364 V HN 1.121 nan 8.190 nan 0.000 0.479 365 A N 4.670 127.612 122.820 0.204 0.000 2.569 365 A HA 0.917 5.245 4.320 0.014 0.000 0.290 365 A C -0.556 177.099 177.584 0.118 0.000 1.136 365 A CA -0.588 51.438 52.037 -0.018 0.000 0.710 365 A CB 2.153 20.940 19.000 -0.355 0.000 1.303 365 A HN 0.651 nan 8.150 nan 0.000 0.413 366 S N -0.801 114.920 115.700 0.035 0.000 2.570 366 S HA 0.581 5.060 4.470 0.014 0.000 0.286 366 S C -0.833 173.783 174.600 0.028 0.000 1.099 366 S CA -0.508 57.748 58.200 0.093 0.000 0.913 366 S CB 1.786 65.085 63.200 0.166 0.000 1.085 366 S HN 0.767 nan 8.310 nan 0.000 0.480 367 V N 2.909 122.834 119.914 0.019 0.000 2.455 367 V HA 0.247 4.376 4.120 0.014 0.000 0.273 367 V C 1.288 177.391 176.094 0.015 0.000 1.045 367 V CA 0.146 62.452 62.300 0.010 0.000 0.976 367 V CB 0.591 32.395 31.823 -0.031 0.000 0.993 367 V HN 1.162 nan 8.190 nan 0.000 0.475 368 T N -0.511 114.037 114.554 -0.010 0.000 3.010 368 T HA 0.268 4.627 4.350 0.014 0.000 0.257 368 T C 0.081 174.789 174.700 0.014 0.000 1.020 368 T CA -0.080 62.008 62.100 -0.021 0.000 0.938 368 T CB 0.301 69.115 68.868 -0.089 0.000 1.049 368 T HN 0.580 nan 8.240 nan 0.000 0.522 369 D N -0.341 120.080 120.400 0.036 0.000 2.648 369 D HA 0.522 5.171 4.640 0.014 0.000 0.244 369 D C -1.907 174.564 176.300 0.286 0.000 1.244 369 D CA -0.458 53.649 54.000 0.179 0.000 0.772 369 D CB 2.265 43.247 40.800 0.303 0.000 1.379 369 D HN -0.019 nan 8.370 nan 0.000 0.428 370 V N 1.568 121.713 119.914 0.385 0.000 2.525 370 V HA 0.613 4.742 4.120 0.014 0.000 0.299 370 V C -0.678 175.700 176.094 0.474 0.000 1.034 370 V CA -0.683 61.878 62.300 0.434 0.000 0.863 370 V CB 1.854 33.853 31.823 0.295 0.000 0.999 370 V HN 0.452 nan 8.190 nan 0.000 0.423 371 V N 4.318 124.543 119.914 0.518 0.000 2.482 371 V HA 0.469 4.598 4.120 0.014 0.000 0.295 371 V C 0.245 176.495 176.094 0.260 0.000 1.026 371 V CA -0.405 62.129 62.300 0.389 0.000 0.856 371 V CB 1.179 33.210 31.823 0.346 0.000 1.001 371 V HN 1.026 nan 8.190 nan 0.000 0.424 372 D N 3.258 123.796 120.400 0.230 0.000 3.927 372 D HA -0.264 4.385 4.640 0.014 0.000 0.142 372 D C 1.354 177.758 176.300 0.173 0.000 0.830 372 D CA 2.122 56.229 54.000 0.178 0.000 1.091 372 D CB -0.632 40.259 40.800 0.151 0.000 0.495 372 D HN 0.627 nan 8.370 nan 0.000 0.489 373 S N 0.969 116.751 115.700 0.138 0.000 2.575 373 S HA 0.156 4.635 4.470 0.014 0.000 0.215 373 S C 0.790 175.464 174.600 0.124 0.000 0.966 373 S CA 0.171 58.448 58.200 0.129 0.000 0.911 373 S CB 0.549 63.805 63.200 0.094 0.000 0.780 373 S HN 0.177 nan 8.310 nan 0.000 0.514 374 R N 0.392 120.986 120.500 0.156 0.000 2.892 374 R HA 0.700 5.049 4.340 0.014 0.000 0.265 374 R C -1.112 175.402 176.300 0.357 0.000 1.025 374 R CA -0.807 55.364 56.100 0.120 0.000 0.982 374 R CB 1.279 31.643 30.300 0.106 0.000 1.185 374 R HN 0.272 nan 8.270 nan 0.000 0.484 375 F N -0.843 119.263 119.950 0.260 0.000 2.613 375 F HA 0.592 5.128 4.527 0.016 0.000 0.314 375 F C -1.451 174.282 175.800 -0.110 0.000 1.075 375 F CA -1.574 56.519 58.000 0.154 0.000 0.945 375 F CB 0.909 39.895 39.000 -0.023 0.000 1.310 375 F HN 0.182 nan 8.300 nan 0.000 0.467 376 L N 3.069 124.114 121.223 -0.296 0.000 2.264 376 L HA 0.651 5.000 4.340 0.014 0.000 0.289 376 L C -0.974 175.692 176.870 -0.340 0.000 1.044 376 L CA -0.667 53.678 54.840 -0.826 0.000 0.807 376 L CB 1.210 42.574 42.059 -1.158 0.000 1.192 376 L HN 0.601 nan 8.230 nan 0.000 0.425 377 V N 5.416 125.066 119.914 -0.440 0.000 2.432 377 V HA 0.305 4.434 4.120 0.014 0.000 0.275 377 V C -0.554 175.246 176.094 -0.491 0.000 1.043 377 V CA -0.487 61.534 62.300 -0.465 0.000 0.925 377 V CB 0.897 32.260 31.823 -0.766 0.000 0.985 377 V HN 0.857 nan 8.190 nan 0.000 0.466 378 H N 4.374 123.164 119.070 -0.467 0.000 2.600 378 H HA 0.583 5.147 4.556 0.014 0.000 0.357 378 H C -1.314 173.800 175.328 -0.358 0.000 1.106 378 H CA -0.947 54.934 56.048 -0.279 0.000 1.193 378 H CB 1.323 31.033 29.762 -0.087 0.000 1.594 378 H HN 0.442 nan 8.280 nan 0.000 0.526 379 F N 2.838 122.466 119.950 -0.536 0.000 2.404 379 F HA 0.182 4.718 4.527 0.014 0.000 0.358 379 F C 0.241 175.902 175.800 -0.232 0.000 1.120 379 F CA -0.712 57.123 58.000 -0.275 0.000 1.144 379 F CB 0.587 39.432 39.000 -0.258 0.000 1.133 379 F HN 0.550 nan 8.300 nan 0.000 0.495 380 D N 2.767 123.240 120.400 0.122 0.000 2.472 380 D HA -0.029 4.620 4.640 0.014 0.000 0.248 380 D C 0.915 177.278 176.300 0.105 0.000 1.174 380 D CA 1.017 55.110 54.000 0.154 0.000 0.883 380 D CB 0.134 41.057 40.800 0.207 0.000 1.149 380 D HN 0.586 nan 8.370 nan 0.000 0.488 381 N N 0.791 119.564 118.700 0.122 0.000 2.828 381 N HA -0.203 4.545 4.740 0.014 0.000 0.248 381 N C -1.225 174.185 175.510 -0.166 0.000 1.044 381 N CA 0.731 53.772 53.050 -0.015 0.000 0.851 381 N CB -0.944 37.471 38.487 -0.120 0.000 1.136 381 N HN 0.481 nan 8.380 nan 0.000 0.572 382 W N 0.546 121.873 121.300 0.046 0.000 2.497 382 W HA 0.432 5.100 4.660 0.014 0.000 0.359 382 W C 0.741 177.386 176.519 0.210 0.000 1.131 382 W CA -0.655 56.736 57.345 0.076 0.000 1.280 382 W CB 0.309 29.758 29.460 -0.018 0.000 1.319 382 W HN -0.033 nan 8.180 nan 0.000 0.626 383 D N 1.481 122.211 120.400 0.550 0.000 2.583 383 D HA -0.140 4.508 4.640 0.014 0.000 0.232 383 D C 1.211 177.756 176.300 0.408 0.000 1.128 383 D CA 0.897 55.127 54.000 0.384 0.000 0.859 383 D CB 0.635 41.599 40.800 0.275 0.000 1.169 383 D HN 0.354 nan 8.370 nan 0.000 0.481 384 D N 1.042 121.644 120.400 0.338 0.000 2.392 384 D HA -0.167 4.482 4.640 0.014 0.000 0.228 384 D C 1.505 177.906 176.300 0.168 0.000 1.003 384 D CA 0.885 55.099 54.000 0.357 0.000 0.917 384 D CB -0.680 40.299 40.800 0.297 0.000 0.890 384 D HN 0.426 nan 8.370 nan 0.000 0.532 385 T N -3.044 111.439 114.554 -0.117 0.000 3.113 385 T HA -0.115 4.244 4.350 0.014 0.000 0.263 385 T C 1.187 175.732 174.700 -0.259 0.000 1.143 385 T CA 0.273 62.162 62.100 -0.351 0.000 1.090 385 T CB -0.732 67.771 68.868 -0.609 0.000 0.922 385 T HN 0.141 nan 8.240 nan 0.000 0.521 386 Y N 1.258 121.596 120.300 0.063 0.000 2.511 386 Y HA 0.304 4.863 4.550 0.016 0.000 0.279 386 Y C 0.670 176.737 175.900 0.278 0.000 1.157 386 Y CA -1.202 56.948 58.100 0.083 0.000 1.300 386 Y CB -0.263 38.158 38.460 -0.065 0.000 1.052 386 Y HN 0.231 nan 8.280 nan 0.000 0.529 387 D N 0.516 121.119 120.400 0.339 0.000 2.449 387 D HA 0.069 4.717 4.640 0.014 0.000 0.236 387 D C -0.475 175.916 176.300 0.151 0.000 1.149 387 D CA 0.781 54.882 54.000 0.169 0.000 0.878 387 D CB 0.266 41.112 40.800 0.077 0.000 1.198 387 D HN 0.275 nan 8.370 nan 0.000 0.446 388 Y N -2.002 118.275 120.300 -0.038 0.000 2.571 388 Y HA 0.582 5.140 4.550 0.014 0.000 0.341 388 Y C -1.389 174.377 175.900 -0.223 0.000 1.076 388 Y CA -1.687 56.367 58.100 -0.078 0.000 1.029 388 Y CB 0.368 38.817 38.460 -0.019 0.000 1.308 388 Y HN 0.262 nan 8.280 nan 0.000 0.461 389 W N 1.144 122.508 121.300 0.108 0.000 2.313 389 W HA 0.631 5.299 4.660 0.013 0.000 0.328 389 W C -0.315 176.139 176.519 -0.109 0.000 1.197 389 W CA -0.028 57.286 57.345 -0.051 0.000 1.235 389 W CB 1.539 30.968 29.460 -0.053 0.000 1.158 389 W HN 0.823 nan 8.180 nan 0.000 0.578 390 C N 2.429 121.619 119.300 -0.185 0.000 3.288 390 C HA 0.510 4.979 4.460 0.014 0.000 0.318 390 C C -0.962 173.495 174.990 -0.889 0.000 1.356 390 C CA -0.502 58.215 59.018 -0.502 0.000 1.359 390 C CB 1.039 28.318 27.740 -0.768 0.000 1.688 390 C HN 0.771 nan 8.230 nan 0.000 0.467 391 D N 1.135 121.166 120.400 -0.615 0.000 2.533 391 D HA 0.572 5.221 4.640 0.014 0.000 0.247 391 D C -2.427 173.721 176.300 -0.254 0.000 1.056 391 D CA -1.302 52.413 54.000 -0.474 0.000 1.054 391 D CB 0.908 41.608 40.800 -0.167 0.000 1.400 391 D HN 0.151 nan 8.370 nan 0.000 0.533 392 P HA -0.082 nan 4.420 nan 0.000 0.223 392 P C 0.855 178.203 177.300 0.080 0.000 1.144 392 P CA 1.327 64.409 63.100 -0.031 0.000 0.783 392 P CB 0.023 31.796 31.700 0.122 0.000 0.771 393 S N -2.963 112.766 115.700 0.048 0.000 2.575 393 S HA 0.098 4.577 4.470 0.014 0.000 0.215 393 S C 0.979 175.590 174.600 0.019 0.000 0.966 393 S CA -0.364 57.874 58.200 0.063 0.000 0.911 393 S CB -0.822 62.414 63.200 0.060 0.000 0.780 393 S HN 0.001 nan 8.310 nan 0.000 0.514 394 S N 3.858 119.565 115.700 0.013 0.000 2.544 394 S HA 0.175 4.654 4.470 0.014 0.000 0.290 394 S C -1.234 173.327 174.600 -0.064 0.000 1.276 394 S CA -1.043 57.166 58.200 0.016 0.000 1.075 394 S CB 0.686 63.931 63.200 0.074 0.000 0.849 394 S HN 0.315 nan 8.310 nan 0.000 0.494 395 P HA 0.001 nan 4.420 nan 0.000 0.242 395 P C 0.031 177.036 177.300 -0.492 0.000 1.197 395 P CA 0.751 63.581 63.100 -0.450 0.000 0.765 395 P CB -0.146 31.034 31.700 -0.867 0.000 0.936 396 Y N 0.480 120.650 120.300 -0.217 0.000 2.457 396 Y HA 0.238 4.797 4.550 0.015 0.000 0.263 396 Y C 1.592 177.371 175.900 -0.201 0.000 1.164 396 Y CA -0.375 57.635 58.100 -0.151 0.000 1.274 396 Y CB 0.041 38.482 38.460 -0.032 0.000 1.097 396 Y HN -0.034 nan 8.280 nan 0.000 0.523 397 I N -2.919 117.508 120.570 -0.239 0.000 2.740 397 I HA 0.622 4.800 4.170 0.014 0.000 0.303 397 I C -0.804 174.927 176.117 -0.644 0.000 1.044 397 I CA -0.854 60.346 61.300 -0.166 0.000 1.064 397 I CB 2.424 40.590 38.000 0.276 0.000 1.249 397 I HN -0.166 nan 8.210 nan 0.000 0.433 398 H N 1.298 120.259 119.070 -0.182 0.000 3.037 398 H HA 0.463 5.027 4.556 0.015 0.000 0.355 398 H C -2.827 172.012 175.328 -0.816 0.000 1.263 398 H CA -1.529 54.093 56.048 -0.710 0.000 1.129 398 H CB 2.219 31.427 29.762 -0.922 0.000 1.861 398 H HN 0.398 nan 8.280 nan 0.000 0.546 399 P HA 0.017 nan 4.420 nan 0.000 0.272 399 P C 0.083 177.235 177.300 -0.248 0.000 1.230 399 P CA -0.493 62.229 63.100 -0.631 0.000 0.788 399 P CB 0.659 32.047 31.700 -0.520 0.000 0.949 400 V N 1.836 121.538 119.914 -0.353 0.000 2.625 400 V HA 0.153 4.282 4.120 0.014 0.000 0.305 400 V C 1.770 177.669 176.094 -0.325 0.000 1.055 400 V CA 2.355 64.264 62.300 -0.651 0.000 1.209 400 V CB -0.811 30.390 31.823 -1.037 0.000 0.877 400 V HN 1.071 nan 8.190 nan 0.000 0.489 401 G N 4.212 112.941 108.800 -0.120 0.000 2.194 401 G HA2 -0.328 3.641 3.960 0.014 0.000 0.236 401 G HA3 -0.328 3.641 3.960 0.014 0.000 0.236 401 G C 0.533 175.498 174.900 0.109 0.000 0.987 401 G CA 0.616 45.753 45.100 0.062 0.000 0.635 401 G HN 0.923 nan 8.290 nan 0.000 0.520 402 W N 0.683 121.947 121.300 -0.061 0.000 2.335 402 W HA -0.101 4.568 4.660 0.015 0.000 0.311 402 W C 2.564 179.034 176.519 -0.082 0.000 1.213 402 W CA 2.718 59.998 57.345 -0.108 0.000 1.274 402 W CB -0.624 28.729 29.460 -0.179 0.000 1.148 402 W HN 0.344 nan 8.180 nan 0.000 0.498 403 C N -0.121 119.319 119.300 0.233 0.000 2.413 403 C HA -0.264 4.205 4.460 0.014 0.000 0.276 403 C C 2.723 177.643 174.990 -0.116 0.000 1.236 403 C CA 1.756 60.792 59.018 0.030 0.000 1.735 403 C CB -1.488 26.383 27.740 0.217 0.000 2.031 403 C HN 0.553 nan 8.230 nan 0.000 0.474 404 Q N 0.674 120.474 119.800 -0.001 0.000 2.096 404 Q HA -0.233 4.115 4.340 0.014 0.000 0.204 404 Q C 2.162 178.096 176.000 -0.111 0.000 0.982 404 Q CA 1.735 57.526 55.803 -0.020 0.000 0.850 404 Q CB -0.071 28.700 28.738 0.055 0.000 0.901 404 Q HN 0.628 nan 8.270 nan 0.000 0.422 405 K N -0.462 119.838 120.400 -0.168 0.000 2.148 405 K HA -0.119 4.210 4.320 0.014 0.000 0.204 405 K C 1.972 178.374 176.600 -0.330 0.000 1.050 405 K CA 1.012 57.167 56.287 -0.221 0.000 0.942 405 K CB 0.142 32.511 32.500 -0.218 0.000 0.724 405 K HN 0.232 nan 8.250 nan 0.000 0.446 406 Q N -0.575 118.909 119.800 -0.526 0.000 2.425 406 Q HA 0.047 4.396 4.340 0.014 0.000 0.204 406 Q C 0.831 176.622 176.000 -0.347 0.000 0.933 406 Q CA 0.686 56.138 55.803 -0.585 0.000 0.939 406 Q CB 0.843 28.901 28.738 -1.133 0.000 1.044 406 Q HN 0.505 nan 8.270 nan 0.000 0.513 407 G N 2.059 110.713 108.800 -0.244 0.000 2.249 407 G HA2 -0.318 3.651 3.960 0.014 0.000 0.273 407 G HA3 -0.318 3.651 3.960 0.014 0.000 0.273 407 G C -0.000 174.824 174.900 -0.127 0.000 1.036 407 G CA 0.865 45.876 45.100 -0.147 0.000 0.824 407 G HN 0.269 nan 8.290 nan 0.000 0.504 408 K N 0.198 120.511 120.400 -0.145 0.000 2.203 408 K HA 0.619 4.948 4.320 0.014 0.000 0.251 408 K C -2.343 174.249 176.600 -0.014 0.000 0.944 408 K CA -2.324 53.919 56.287 -0.074 0.000 0.829 408 K CB 1.777 34.232 32.500 -0.074 0.000 1.125 408 K HN -0.019 nan 8.250 nan 0.000 0.430 409 P HA 0.043 nan 4.420 nan 0.000 0.271 409 P C -1.343 175.977 177.300 0.034 0.000 1.216 409 P CA -0.452 62.655 63.100 0.011 0.000 0.776 409 P CB 0.501 32.200 31.700 -0.002 0.000 0.881 410 L N 2.922 124.157 121.223 0.020 0.000 2.313 410 L HA 0.400 4.748 4.340 0.014 0.000 0.283 410 L C -0.337 176.472 176.870 -0.103 0.000 1.013 410 L CA 0.061 54.901 54.840 0.001 0.000 0.816 410 L CB 1.209 43.283 42.059 0.025 0.000 1.236 410 L HN 0.240 nan 8.230 nan 0.000 0.419 411 T N 7.540 122.026 114.554 -0.112 0.000 2.727 411 T HA 0.343 4.702 4.350 0.014 0.000 0.295 411 T C -2.366 172.157 174.700 -0.295 0.000 0.915 411 T CA -0.769 61.241 62.100 -0.150 0.000 1.066 411 T CB 0.400 69.190 68.868 -0.129 0.000 0.891 411 T HN 0.480 nan 8.240 nan 0.000 0.516 412 P HA 0.308 nan 4.420 nan 0.000 0.275 412 P C -2.726 174.323 177.300 -0.419 0.000 1.266 412 P CA -1.978 60.582 63.100 -0.900 0.000 0.793 412 P CB -0.527 30.608 31.700 -0.943 0.000 1.074 413 P HA 0.016 nan 4.420 nan 0.000 0.266 413 P C 0.035 177.165 177.300 -0.283 0.000 1.193 413 P CA 0.304 63.265 63.100 -0.231 0.000 0.770 413 P CB 0.075 31.656 31.700 -0.198 0.000 0.836 414 Q N 2.193 121.514 119.800 -0.797 0.000 2.315 414 Q HA -0.090 4.259 4.340 0.014 0.000 0.289 414 Q C -0.036 175.681 176.000 -0.473 0.000 1.044 414 Q CA 0.524 55.655 55.803 -1.119 0.000 0.920 414 Q CB -0.180 27.405 28.738 -1.922 0.000 1.214 414 Q HN 0.442 nan 8.270 nan 0.000 0.392 415 D N 1.693 121.906 120.400 -0.312 0.000 3.059 415 D HA -0.278 4.370 4.640 0.014 0.000 0.220 415 D C -0.859 175.398 176.300 -0.072 0.000 1.169 415 D CA 0.847 54.752 54.000 -0.158 0.000 0.902 415 D CB -1.728 38.972 40.800 -0.166 0.000 1.116 415 D HN 0.593 nan 8.370 nan 0.000 0.417 416 Y N 1.134 121.343 120.300 -0.153 0.000 2.729 416 Y HA 0.210 4.768 4.550 0.014 0.000 0.331 416 Y C -1.746 174.132 175.900 -0.037 0.000 1.208 416 Y CA -1.128 56.923 58.100 -0.082 0.000 1.521 416 Y CB 0.530 38.932 38.460 -0.098 0.000 1.233 416 Y HN -0.143 nan 8.280 nan 0.000 0.539 417 P HA -0.039 nan 4.420 nan 0.000 0.263 417 P C -0.545 176.680 177.300 -0.124 0.000 1.195 417 P CA 0.605 63.555 63.100 -0.250 0.000 0.762 417 P CB 0.316 31.828 31.700 -0.313 0.000 0.799 418 D N 4.195 124.584 120.400 -0.017 0.000 2.828 418 D HA -0.127 4.522 4.640 0.014 0.000 0.241 418 D C -1.258 175.130 176.300 0.147 0.000 1.142 418 D CA 0.188 54.216 54.000 0.047 0.000 0.755 418 D CB -0.447 40.371 40.800 0.029 0.000 1.014 418 D HN 0.268 nan 8.370 nan 0.000 0.420 419 P HA -0.106 nan 4.420 nan 0.000 0.225 419 P C 1.012 178.388 177.300 0.127 0.000 1.148 419 P CA 0.644 63.854 63.100 0.183 0.000 0.779 419 P CB 0.322 32.076 31.700 0.089 0.000 0.780 420 D N -0.163 120.293 120.400 0.093 0.000 2.183 420 D HA -0.035 4.614 4.640 0.014 0.000 0.203 420 D C 1.118 177.468 176.300 0.082 0.000 0.969 420 D CA 0.821 54.861 54.000 0.067 0.000 0.842 420 D CB -0.212 40.613 40.800 0.043 0.000 0.957 420 D HN 0.317 nan 8.370 nan 0.000 0.484 421 N N 0.372 119.134 118.700 0.104 0.000 2.295 421 N HA 0.002 4.751 4.740 0.014 0.000 0.221 421 N C 0.040 175.618 175.510 0.113 0.000 1.129 421 N CA -0.283 52.820 53.050 0.089 0.000 0.836 421 N CB 0.340 38.866 38.487 0.066 0.000 1.040 421 N HN 0.070 nan 8.380 nan 0.000 0.494 422 F N 2.152 122.097 119.950 -0.008 0.000 2.608 422 F HA 0.002 4.538 4.527 0.015 0.000 0.380 422 F C 0.260 175.963 175.800 -0.161 0.000 1.083 422 F CA -0.236 57.664 58.000 -0.168 0.000 1.266 422 F CB 0.438 39.155 39.000 -0.473 0.000 1.076 422 F HN -0.004 nan 8.300 nan 0.000 0.574 423 C N 7.978 126.651 119.300 -1.044 0.000 2.381 423 C HA 0.274 4.743 4.460 0.014 0.000 0.328 423 C C 0.918 175.430 174.990 -0.797 0.000 1.190 423 C CA -1.134 57.511 59.018 -0.621 0.000 1.369 423 C CB -0.625 26.972 27.740 -0.238 0.000 2.029 423 C HN 1.146 nan 8.230 nan 0.000 0.448 424 W N 1.954 122.972 121.300 -0.470 0.000 2.335 424 W HA -0.102 4.566 4.660 0.014 0.000 0.311 424 W C 2.176 178.650 176.519 -0.075 0.000 1.213 424 W CA 1.894 59.139 57.345 -0.166 0.000 1.274 424 W CB 0.135 29.634 29.460 0.066 0.000 1.148 424 W HN 0.836 nan 8.180 nan 0.000 0.498 425 E N 0.832 121.138 120.200 0.176 0.000 2.077 425 E HA -0.251 4.108 4.350 0.014 0.000 0.193 425 E C 1.880 178.526 176.600 0.077 0.000 0.989 425 E CA 1.635 58.103 56.400 0.112 0.000 0.800 425 E CB -0.206 29.533 29.700 0.066 0.000 0.746 425 E HN -0.061 nan 8.360 nan 0.000 0.452 426 K N -0.749 119.666 120.400 0.026 0.000 2.057 426 K HA -0.169 4.160 4.320 0.014 0.000 0.206 426 K C 2.075 178.734 176.600 0.099 0.000 1.050 426 K CA 1.400 57.708 56.287 0.035 0.000 0.935 426 K CB -0.845 31.657 32.500 0.005 0.000 0.715 426 K HN 0.240 nan 8.250 nan 0.000 0.439 427 Y N 0.859 121.106 120.300 -0.088 0.000 2.200 427 Y HA -0.062 4.496 4.550 0.014 0.000 0.290 427 Y C 1.600 177.583 175.900 0.138 0.000 1.137 427 Y CA 1.587 59.694 58.100 0.012 0.000 1.163 427 Y CB -0.162 38.213 38.460 -0.143 0.000 0.988 427 Y HN 0.024 nan 8.280 nan 0.000 0.518 428 L N -0.169 121.152 121.223 0.163 0.000 2.093 428 L HA -0.185 4.163 4.340 0.014 0.000 0.208 428 L C 2.550 179.422 176.870 0.004 0.000 1.085 428 L CA 1.758 56.639 54.840 0.070 0.000 0.755 428 L CB -0.569 41.572 42.059 0.136 0.000 0.904 428 L HN 0.254 nan 8.230 nan 0.000 0.435 429 E N 0.546 120.764 120.200 0.029 0.000 2.047 429 E HA -0.239 4.119 4.350 0.014 0.000 0.191 429 E C 1.980 178.579 176.600 -0.001 0.000 0.987 429 E CA 1.263 57.672 56.400 0.015 0.000 0.799 429 E CB 0.101 29.817 29.700 0.027 0.000 0.752 429 E HN 0.500 nan 8.360 nan 0.000 0.449 430 E N -0.506 119.698 120.200 0.006 0.000 2.085 430 E HA -0.186 4.173 4.350 0.014 0.000 0.194 430 E C 2.089 178.661 176.600 -0.046 0.000 0.994 430 E CA 1.953 58.356 56.400 0.006 0.000 0.801 430 E CB -0.059 29.689 29.700 0.080 0.000 0.743 430 E HN 0.406 nan 8.360 nan 0.000 0.453 431 T N -3.470 111.004 114.554 -0.134 0.000 3.057 431 T HA 0.199 4.558 4.350 0.014 0.000 0.254 431 T C 1.599 176.251 174.700 -0.079 0.000 1.094 431 T CA 0.419 62.431 62.100 -0.147 0.000 1.088 431 T CB 0.462 69.144 68.868 -0.310 0.000 0.934 431 T HN 0.285 nan 8.240 nan 0.000 0.497 432 G N 1.653 110.418 108.800 -0.058 0.000 2.187 432 G HA2 -0.086 3.883 3.960 0.014 0.000 0.261 432 G HA3 -0.086 3.883 3.960 0.014 0.000 0.261 432 G C 0.282 175.164 174.900 -0.030 0.000 1.000 432 G CA 0.140 45.221 45.100 -0.032 0.000 0.718 432 G HN 1.186 nan 8.290 nan 0.000 0.519 433 A N -0.468 122.326 122.820 -0.042 0.000 2.286 433 A HA 0.820 5.149 4.320 0.014 0.000 0.286 433 A C 0.715 178.289 177.584 -0.017 0.000 1.097 433 A CA 0.600 52.622 52.037 -0.025 0.000 0.821 433 A CB 0.855 19.844 19.000 -0.017 0.000 1.076 433 A HN 0.875 nan 8.150 nan 0.000 0.490 434 S N -0.073 115.610 115.700 -0.030 0.000 2.617 434 S HA 0.608 5.086 4.470 0.014 0.000 0.283 434 S C 0.396 174.946 174.600 -0.082 0.000 1.189 434 S CA -0.087 58.083 58.200 -0.051 0.000 1.036 434 S CB 1.464 64.627 63.200 -0.061 0.000 1.014 434 S HN 1.189 nan 8.310 nan 0.000 0.522 435 A N 1.877 124.624 122.820 -0.122 0.000 2.388 435 A HA 0.475 4.804 4.320 0.014 0.000 0.257 435 A C 0.085 177.540 177.584 -0.214 0.000 1.095 435 A CA -0.511 51.411 52.037 -0.191 0.000 0.791 435 A CB 0.001 18.851 19.000 -0.250 0.000 1.029 435 A HN 0.653 nan 8.150 nan 0.000 0.489 436 V N 4.907 124.666 119.914 -0.258 0.000 2.584 436 V HA 0.072 4.201 4.120 0.014 0.000 0.303 436 V C -1.600 174.274 176.094 -0.366 0.000 1.035 436 V CA -0.484 61.534 62.300 -0.471 0.000 1.172 436 V CB 0.029 31.407 31.823 -0.742 0.000 0.896 436 V HN 0.844 nan 8.190 nan 0.000 0.486 437 P HA 0.105 nan 4.420 nan 0.000 0.271 437 P C 0.945 178.031 177.300 -0.357 0.000 1.216 437 P CA -0.045 62.795 63.100 -0.433 0.000 0.776 437 P CB 0.640 31.972 31.700 -0.613 0.000 0.881 438 T N 1.559 116.072 114.554 -0.069 0.000 2.737 438 T HA -0.155 4.204 4.350 0.014 0.000 0.269 438 T C 1.511 176.308 174.700 0.162 0.000 1.040 438 T CA 1.584 63.749 62.100 0.108 0.000 1.142 438 T CB -0.617 68.294 68.868 0.072 0.000 0.861 438 T HN 0.652 nan 8.240 nan 0.000 0.456 439 W N 1.878 123.240 121.300 0.104 0.000 2.387 439 W HA 0.036 4.705 4.660 0.015 0.000 0.272 439 W C 1.978 178.543 176.519 0.076 0.000 1.224 439 W CA 0.574 57.968 57.345 0.081 0.000 1.210 439 W CB -0.830 28.650 29.460 0.034 0.000 1.125 439 W HN 0.270 nan 8.180 nan 0.000 0.572 440 A N 0.721 123.184 122.820 -0.595 0.000 2.067 440 A HA 0.064 4.392 4.320 0.014 0.000 0.217 440 A C 0.446 177.943 177.584 -0.145 0.000 1.156 440 A CA 0.186 51.811 52.037 -0.687 0.000 0.683 440 A CB -1.085 17.015 19.000 -1.501 0.000 0.808 440 A HN 0.173 nan 8.150 nan 0.000 0.455 441 F N 1.130 121.083 119.950 0.005 0.000 2.444 441 F HA 0.277 4.812 4.527 0.014 0.000 0.360 441 F C 0.603 176.492 175.800 0.149 0.000 1.106 441 F CA -0.014 58.076 58.000 0.150 0.000 1.170 441 F CB 0.961 40.011 39.000 0.083 0.000 1.113 441 F HN -0.128 nan 8.300 nan 0.000 0.521 442 K N 4.598 125.173 120.400 0.291 0.000 2.459 442 K HA 0.213 4.541 4.320 0.014 0.000 0.218 442 K C -0.756 175.948 176.600 0.174 0.000 1.067 442 K CA -0.482 55.934 56.287 0.216 0.000 1.045 442 K CB 0.844 33.455 32.500 0.186 0.000 1.623 442 K HN 0.551 nan 8.250 nan 0.000 0.509 443 V N 0.828 120.847 119.914 0.174 0.000 2.795 443 V HA -0.173 3.955 4.120 0.014 0.000 0.298 443 V C 0.624 176.788 176.094 0.118 0.000 1.107 443 V CA -0.058 62.321 62.300 0.132 0.000 1.270 443 V CB -0.776 31.132 31.823 0.142 0.000 0.831 443 V HN 0.652 nan 8.190 nan 0.000 0.473 444 R N 5.034 125.589 120.500 0.090 0.000 2.410 444 R HA 0.679 5.027 4.340 0.014 0.000 0.288 444 R C -2.603 173.818 176.300 0.203 0.000 1.051 444 R CA -1.701 54.471 56.100 0.119 0.000 1.021 444 R CB 0.561 30.916 30.300 0.092 0.000 1.032 444 R HN 0.558 nan 8.270 nan 0.000 0.481 445 P HA 0.207 nan 4.420 nan 0.000 0.272 445 P C -2.488 174.916 177.300 0.173 0.000 1.223 445 P CA -1.345 61.844 63.100 0.149 0.000 0.784 445 P CB 0.039 31.791 31.700 0.088 0.000 0.923 446 P HA -0.022 nan 4.420 nan 0.000 0.265 446 P C -0.203 177.030 177.300 -0.111 0.000 1.187 446 P CA 0.346 63.290 63.100 -0.260 0.000 0.766 446 P CB -0.047 31.454 31.700 -0.332 0.000 0.820 447 H N -1.011 118.072 119.070 0.021 0.000 2.730 447 H HA 0.288 4.853 4.556 0.015 0.000 0.376 447 H C 0.126 175.475 175.328 0.035 0.000 1.299 447 H CA -0.214 55.884 56.048 0.084 0.000 1.447 447 H CB 0.049 29.951 29.762 0.233 0.000 1.493 447 H HN 0.140 nan 8.280 nan 0.000 0.619 448 S N 0.455 116.266 115.700 0.184 0.000 2.651 448 S HA 0.191 4.670 4.470 0.014 0.000 0.246 448 S C -0.676 173.962 174.600 0.064 0.000 1.039 448 S CA -0.564 57.667 58.200 0.050 0.000 1.013 448 S CB -0.497 62.667 63.200 -0.059 0.000 0.861 448 S HN 0.399 nan 8.310 nan 0.000 0.485 449 F N 2.138 122.261 119.950 0.287 0.000 2.529 449 F HA 0.272 4.809 4.527 0.016 0.000 0.365 449 F C 0.478 176.335 175.800 0.094 0.000 1.102 449 F CA -0.087 57.948 58.000 0.058 0.000 1.271 449 F CB 0.383 39.284 39.000 -0.165 0.000 1.120 449 F HN 0.033 nan 8.300 nan 0.000 0.579 450 L N 3.363 124.700 121.223 0.190 0.000 2.330 450 L HA 0.476 4.824 4.340 0.014 0.000 0.271 450 L C -0.462 176.472 176.870 0.107 0.000 1.013 450 L CA -1.414 53.499 54.840 0.121 0.000 0.816 450 L CB 1.607 43.703 42.059 0.061 0.000 1.287 450 L HN 0.197 nan 8.230 nan 0.000 0.435 451 V N 2.960 122.918 119.914 0.073 0.000 2.720 451 V HA -0.068 4.060 4.120 0.014 0.000 0.307 451 V C 0.678 176.801 176.094 0.050 0.000 1.071 451 V CA 0.667 62.992 62.300 0.043 0.000 1.199 451 V CB 0.297 32.134 31.823 0.022 0.000 0.900 451 V HN 1.028 nan 8.190 nan 0.000 0.494 452 N N 0.898 119.630 118.700 0.053 0.000 2.962 452 N HA -0.182 4.566 4.740 0.014 0.000 0.206 452 N C 0.085 175.657 175.510 0.103 0.000 0.907 452 N CA 1.121 54.216 53.050 0.075 0.000 1.029 452 N CB -1.044 37.479 38.487 0.060 0.000 1.009 452 N HN 0.676 nan 8.380 nan 0.000 0.587 453 M N 1.551 121.214 119.600 0.106 0.000 2.248 453 M HA 0.038 4.527 4.480 0.014 0.000 0.345 453 M C 0.724 177.125 176.300 0.168 0.000 1.243 453 M CA 0.760 56.137 55.300 0.129 0.000 1.090 453 M CB 0.492 33.178 32.600 0.143 0.000 1.683 453 M HN -0.147 nan 8.290 nan 0.000 0.450 454 K N 4.671 125.182 120.400 0.185 0.000 2.110 454 K HA 0.798 5.127 4.320 0.014 0.000 0.263 454 K C -0.485 176.218 176.600 0.172 0.000 0.975 454 K CA -0.476 55.969 56.287 0.263 0.000 0.895 454 K CB 1.532 34.294 32.500 0.436 0.000 1.060 454 K HN 0.742 nan 8.250 nan 0.000 0.448 455 L N -2.401 118.983 121.223 0.268 0.000 2.786 455 L HA 0.539 4.887 4.340 0.014 0.000 0.259 455 L C -1.172 175.918 176.870 0.366 0.000 1.099 455 L CA -1.144 53.835 54.840 0.232 0.000 0.995 455 L CB 1.575 43.847 42.059 0.355 0.000 1.580 455 L HN 0.397 nan 8.230 nan 0.000 0.373 456 E N 0.172 120.541 120.200 0.282 0.000 2.222 456 E HA 0.790 5.149 4.350 0.014 0.000 0.267 456 E C -1.204 175.502 176.600 0.177 0.000 0.884 456 E CA -0.893 55.682 56.400 0.291 0.000 0.764 456 E CB 2.363 32.248 29.700 0.309 0.000 1.169 456 E HN 0.810 nan 8.360 nan 0.000 0.413 457 A N 2.060 125.009 122.820 0.215 0.000 2.486 457 A HA 0.482 4.810 4.320 0.014 0.000 0.300 457 A C -0.705 177.005 177.584 0.211 0.000 1.048 457 A CA -0.680 51.471 52.037 0.190 0.000 0.696 457 A CB 1.229 20.349 19.000 0.200 0.000 1.278 457 A HN 0.381 nan 8.150 nan 0.000 0.405 458 V N 2.511 122.475 119.914 0.083 0.000 2.673 458 V HA 0.040 4.168 4.120 0.014 0.000 0.303 458 V C 0.651 176.765 176.094 0.033 0.000 1.046 458 V CA 0.056 62.343 62.300 -0.022 0.000 1.126 458 V CB 0.934 32.719 31.823 -0.063 0.000 0.934 458 V HN 0.899 nan 8.190 nan 0.000 0.487 459 D N 4.215 124.511 120.400 -0.173 0.000 2.351 459 D HA 0.104 4.753 4.640 0.014 0.000 0.251 459 D C 1.032 177.186 176.300 -0.245 0.000 1.137 459 D CA -0.346 53.491 54.000 -0.272 0.000 0.879 459 D CB 0.827 41.306 40.800 -0.535 0.000 1.181 459 D HN 0.430 nan 8.370 nan 0.000 0.448 460 R N 3.019 123.332 120.500 -0.311 0.000 2.119 460 R HA -0.011 4.337 4.340 0.014 0.000 0.222 460 R C 2.018 178.197 176.300 -0.202 0.000 1.088 460 R CA 0.533 56.435 56.100 -0.330 0.000 0.984 460 R CB 0.240 30.217 30.300 -0.539 0.000 0.884 460 R HN 0.467 nan 8.270 nan 0.000 0.447 461 R N 0.176 120.558 120.500 -0.197 0.000 2.115 461 R HA -0.016 4.333 4.340 0.014 0.000 0.226 461 R C 0.620 176.845 176.300 -0.124 0.000 1.100 461 R CA 0.755 56.774 56.100 -0.136 0.000 0.980 461 R CB -0.050 30.171 30.300 -0.132 0.000 0.875 461 R HN -0.015 nan 8.270 nan 0.000 0.445 462 N N 0.243 118.836 118.700 -0.178 0.000 2.716 462 N HA 0.128 4.877 4.740 0.014 0.000 0.253 462 N C -2.309 173.090 175.510 -0.184 0.000 1.170 462 N CA -2.200 50.766 53.050 -0.140 0.000 0.807 462 N CB 1.388 39.784 38.487 -0.152 0.000 1.183 462 N HN -0.174 nan 8.380 nan 0.000 0.524 463 P HA -0.016 nan 4.420 nan 0.000 0.234 463 P C 0.886 177.836 177.300 -0.584 0.000 1.167 463 P CA 0.406 63.377 63.100 -0.214 0.000 0.763 463 P CB 0.251 31.952 31.700 0.002 0.000 0.835 464 A N -0.195 122.299 122.820 -0.544 0.000 2.015 464 A HA -0.035 4.294 4.320 0.014 0.000 0.219 464 A C 1.366 178.645 177.584 -0.508 0.000 1.163 464 A CA 0.763 52.307 52.037 -0.822 0.000 0.646 464 A CB -0.833 18.036 19.000 -0.219 0.000 0.806 464 A HN 0.188 nan 8.150 nan 0.000 0.448 465 L N 0.136 121.158 121.223 -0.334 0.000 2.325 465 L HA 0.514 4.863 4.340 0.014 0.000 0.279 465 L C -0.579 176.144 176.870 -0.245 0.000 1.054 465 L CA -0.340 54.358 54.840 -0.236 0.000 0.804 465 L CB 1.444 43.338 42.059 -0.276 0.000 1.200 465 L HN 0.149 nan 8.230 nan 0.000 0.436 466 I N 2.662 123.128 120.570 -0.173 0.000 2.509 466 I HA 0.468 4.647 4.170 0.014 0.000 0.293 466 I C -0.390 175.614 176.117 -0.189 0.000 1.020 466 I CA -0.611 60.583 61.300 -0.177 0.000 1.088 466 I CB 2.034 39.928 38.000 -0.178 0.000 1.267 466 I HN 0.599 nan 8.210 nan 0.000 0.430 467 R N 4.063 124.444 120.500 -0.198 0.000 2.807 467 R HA 0.602 4.951 4.340 0.014 0.000 0.276 467 R C -1.131 175.171 176.300 0.004 0.000 0.979 467 R CA -1.081 54.873 56.100 -0.243 0.000 0.928 467 R CB 2.346 32.264 30.300 -0.637 0.000 1.191 467 R HN 0.245 nan 8.270 nan 0.000 0.471 468 V N 1.821 121.664 119.914 -0.119 0.000 2.617 468 V HA 0.217 4.346 4.120 0.014 0.000 0.304 468 V C 0.319 176.563 176.094 0.250 0.000 1.040 468 V CA 0.564 62.868 62.300 0.007 0.000 1.149 468 V CB 0.638 32.203 31.823 -0.430 0.000 0.914 468 V HN 0.916 nan 8.190 nan 0.000 0.487 469 A N 4.559 127.595 122.820 0.360 0.000 2.515 469 A HA 0.885 5.214 4.320 0.014 0.000 0.296 469 A C -0.481 177.243 177.584 0.233 0.000 1.094 469 A CA -0.568 51.608 52.037 0.232 0.000 0.718 469 A CB 2.110 21.172 19.000 0.105 0.000 1.307 469 A HN 0.680 nan 8.150 nan 0.000 0.408 470 S N -0.488 115.280 115.700 0.113 0.000 2.542 470 S HA 0.555 5.034 4.470 0.014 0.000 0.293 470 S C -0.671 173.921 174.600 -0.013 0.000 1.089 470 S CA -0.525 57.754 58.200 0.132 0.000 0.961 470 S CB 1.774 65.104 63.200 0.217 0.000 1.062 470 S HN 0.715 nan 8.310 nan 0.000 0.483 471 V N 2.906 122.814 119.914 -0.010 0.000 2.415 471 V HA 0.148 4.276 4.120 0.014 0.000 0.267 471 V C 1.224 177.265 176.094 -0.089 0.000 1.042 471 V CA 0.215 62.453 62.300 -0.104 0.000 1.000 471 V CB 0.749 32.554 31.823 -0.031 0.000 1.015 471 V HN 0.985 nan 8.190 nan 0.000 0.478 472 E N 3.548 123.637 120.200 -0.185 0.000 2.216 472 E HA 0.048 4.407 4.350 0.014 0.000 0.192 472 E C 0.406 176.893 176.600 -0.188 0.000 0.973 472 E CA 0.709 57.011 56.400 -0.164 0.000 0.851 472 E CB 0.389 29.972 29.700 -0.195 0.000 0.804 472 E HN 0.802 nan 8.360 nan 0.000 0.477 473 D N -1.358 118.877 120.400 -0.276 0.000 2.639 473 D HA 0.313 4.962 4.640 0.014 0.000 0.271 473 D C -1.649 174.597 176.300 -0.090 0.000 1.254 473 D CA -0.248 53.654 54.000 -0.165 0.000 0.810 473 D CB 1.886 42.573 40.800 -0.189 0.000 1.351 473 D HN -0.043 nan 8.370 nan 0.000 0.427 474 V N -1.691 118.339 119.914 0.193 0.000 2.971 474 V HA 0.848 4.976 4.120 0.014 0.000 0.309 474 V C -0.599 175.729 176.094 0.389 0.000 1.130 474 V CA -0.614 61.890 62.300 0.340 0.000 0.964 474 V CB 1.899 33.889 31.823 0.278 0.000 1.029 474 V HN 0.577 nan 8.190 nan 0.000 0.427 475 E N 1.126 121.545 120.200 0.365 0.000 2.370 475 E HA 0.410 4.769 4.350 0.014 0.000 0.259 475 E C -0.303 176.278 176.600 -0.032 0.000 0.947 475 E CA -0.736 55.718 56.400 0.089 0.000 0.809 475 E CB 1.651 31.319 29.700 -0.053 0.000 1.300 475 E HN 0.787 nan 8.360 nan 0.000 0.419 476 D N 0.132 120.418 120.400 -0.189 0.000 2.149 476 D HA -0.142 4.506 4.640 0.014 0.000 0.198 476 D C 0.867 176.801 176.300 -0.610 0.000 0.990 476 D CA 1.523 55.239 54.000 -0.474 0.000 0.839 476 D CB 0.116 40.590 40.800 -0.543 0.000 0.948 476 D HN 0.347 nan 8.370 nan 0.000 0.460 477 H N -1.201 117.914 119.070 0.075 0.000 3.078 477 H HA 0.339 4.903 4.556 0.014 0.000 0.263 477 H C 0.236 175.709 175.328 0.242 0.000 1.177 477 H CA -0.082 56.078 56.048 0.186 0.000 1.128 477 H CB 1.385 31.164 29.762 0.030 0.000 1.623 477 H HN 0.010 nan 8.280 nan 0.000 0.592 478 R N 0.951 121.655 120.500 0.340 0.000 2.867 478 R HA 0.629 4.977 4.340 0.014 0.000 0.268 478 R C -0.440 176.039 176.300 0.299 0.000 1.014 478 R CA -0.902 55.363 56.100 0.275 0.000 0.946 478 R CB 2.943 33.414 30.300 0.286 0.000 1.208 478 R HN 0.046 nan 8.270 nan 0.000 0.477 479 I N -2.334 118.285 120.570 0.082 0.000 2.828 479 I HA 0.554 4.732 4.170 0.014 0.000 0.302 479 I C -1.019 174.876 176.117 -0.371 0.000 1.101 479 I CA -1.060 60.149 61.300 -0.152 0.000 1.031 479 I CB 2.482 40.149 38.000 -0.555 0.000 1.231 479 I HN 0.355 nan 8.210 nan 0.000 0.427 480 K N 5.071 124.971 120.400 -0.834 0.000 2.213 480 K HA 0.534 4.862 4.320 0.014 0.000 0.270 480 K C -1.092 175.007 176.600 -0.834 0.000 1.002 480 K CA -0.708 54.855 56.287 -1.206 0.000 0.868 480 K CB 1.182 32.619 32.500 -1.771 0.000 1.093 480 K HN 0.550 nan 8.250 nan 0.000 0.454 481 I N 3.989 123.953 120.570 -1.010 0.000 2.385 481 I HA 0.150 4.329 4.170 0.014 0.000 0.294 481 I C -0.205 175.452 176.117 -0.767 0.000 0.988 481 I CA -0.484 60.227 61.300 -0.982 0.000 1.265 481 I CB 1.057 38.128 38.000 -1.549 0.000 1.388 481 I HN 0.719 nan 8.210 nan 0.000 0.480 482 H N 6.165 124.901 119.070 -0.556 0.000 2.529 482 H HA 0.469 5.034 4.556 0.016 0.000 0.348 482 H C -1.338 173.823 175.328 -0.280 0.000 1.079 482 H CA -0.533 55.311 56.048 -0.340 0.000 1.198 482 H CB 1.015 30.716 29.762 -0.103 0.000 1.521 482 H HN 0.213 nan 8.280 nan 0.000 0.514 483 F N 3.164 122.757 119.950 -0.595 0.000 2.444 483 F HA 0.147 4.686 4.527 0.020 0.000 0.360 483 F C 0.356 175.890 175.800 -0.443 0.000 1.106 483 F CA -0.560 57.189 58.000 -0.419 0.000 1.170 483 F CB 0.173 38.901 39.000 -0.452 0.000 1.113 483 F HN 0.591 nan 8.300 nan 0.000 0.521 484 D N 2.105 122.548 120.400 0.071 0.000 2.531 484 D HA 0.327 4.975 4.640 0.014 0.000 0.239 484 D C 1.233 177.652 176.300 0.199 0.000 1.144 484 D CA 1.685 55.790 54.000 0.175 0.000 0.869 484 D CB 0.562 41.525 40.800 0.272 0.000 1.160 484 D HN 0.807 nan 8.370 nan 0.000 0.484 485 G N 0.994 109.907 108.800 0.188 0.000 2.241 485 G HA2 -0.272 3.697 3.960 0.014 0.000 0.244 485 G HA3 -0.272 3.697 3.960 0.014 0.000 0.244 485 G C -0.002 174.862 174.900 -0.060 0.000 0.998 485 G CA -0.268 44.853 45.100 0.034 0.000 0.621 485 G HN 0.434 nan 8.290 nan 0.000 0.519 486 W N 1.450 122.749 121.300 -0.001 0.000 2.283 486 W HA 0.700 5.365 4.660 0.009 0.000 0.341 486 W C 1.183 177.788 176.519 0.143 0.000 1.206 486 W CA 0.149 57.529 57.345 0.057 0.000 1.294 486 W CB 0.793 30.280 29.460 0.044 0.000 1.154 486 W HN 0.303 nan 8.180 nan 0.000 0.613 487 S N 0.819 116.788 115.700 0.449 0.000 2.560 487 S HA -0.126 4.353 4.470 0.014 0.000 0.276 487 S C 1.090 175.857 174.600 0.278 0.000 1.350 487 S CA 0.012 58.395 58.200 0.305 0.000 1.024 487 S CB 0.320 63.695 63.200 0.291 0.000 0.864 487 S HN 0.534 nan 8.310 nan 0.000 0.536 488 H N 2.811 122.033 119.070 0.252 0.000 2.555 488 H HA 0.069 4.635 4.556 0.015 0.000 0.269 488 H C 2.108 177.494 175.328 0.097 0.000 0.988 488 H CA 0.857 57.014 56.048 0.183 0.000 1.178 488 H CB -0.668 29.116 29.762 0.038 0.000 1.373 488 H HN 0.815 nan 8.280 nan 0.000 0.588 489 G N 0.071 108.915 108.800 0.073 0.000 2.499 489 G HA2 -0.262 3.707 3.960 0.014 0.000 0.221 489 G HA3 -0.262 3.707 3.960 0.014 0.000 0.221 489 G C 0.881 175.655 174.900 -0.211 0.000 1.109 489 G CA 0.577 45.585 45.100 -0.154 0.000 0.749 489 G HN 0.389 nan 8.290 nan 0.000 0.568 490 Y N 0.757 121.150 120.300 0.154 0.000 2.462 490 Y HA 0.223 4.782 4.550 0.015 0.000 0.261 490 Y C 0.489 176.491 175.900 0.169 0.000 1.146 490 Y CA -1.158 57.019 58.100 0.128 0.000 1.283 490 Y CB 0.128 38.642 38.460 0.089 0.000 1.090 490 Y HN 0.012 nan 8.280 nan 0.000 0.526 491 D N 1.515 122.061 120.400 0.243 0.000 2.472 491 D HA 0.150 4.798 4.640 0.014 0.000 0.237 491 D C -0.337 176.013 176.300 0.083 0.000 1.141 491 D CA 0.756 54.794 54.000 0.064 0.000 0.875 491 D CB 0.316 41.134 40.800 0.030 0.000 1.192 491 D HN 0.190 nan 8.370 nan 0.000 0.450 492 F N -1.610 118.196 119.950 -0.241 0.000 2.619 492 F HA 0.585 5.124 4.527 0.020 0.000 0.308 492 F C -1.332 174.307 175.800 -0.268 0.000 1.097 492 F CA -1.592 56.301 58.000 -0.179 0.000 0.953 492 F CB 0.679 39.611 39.000 -0.113 0.000 1.287 492 F HN 0.148 nan 8.300 nan 0.000 0.446 493 W N 3.804 125.117 121.300 0.022 0.000 2.261 493 W HA 0.693 5.361 4.660 0.014 0.000 0.323 493 W C -0.504 176.030 176.519 0.024 0.000 1.243 493 W CA -0.466 56.844 57.345 -0.058 0.000 1.210 493 W CB 1.423 30.877 29.460 -0.010 0.000 1.149 493 W HN 0.647 nan 8.180 nan 0.000 0.562 494 I N 2.514 123.196 120.570 0.188 0.000 2.752 494 I HA 0.163 4.342 4.170 0.014 0.000 0.295 494 I C -0.822 175.348 176.117 0.089 0.000 1.219 494 I CA -0.884 60.477 61.300 0.101 0.000 1.030 494 I CB 1.414 39.411 38.000 -0.006 0.000 1.259 494 I HN 0.197 nan 8.210 nan 0.000 0.423 495 D N 5.128 125.608 120.400 0.134 0.000 2.472 495 D HA 0.122 4.770 4.640 0.014 0.000 0.237 495 D C 0.874 177.204 176.300 0.051 0.000 1.141 495 D CA 0.473 54.564 54.000 0.152 0.000 0.875 495 D CB 1.666 42.578 40.800 0.187 0.000 1.192 495 D HN 0.642 nan 8.370 nan 0.000 0.450 496 A N 2.681 125.510 122.820 0.015 0.000 2.070 496 A HA -0.174 4.155 4.320 0.014 0.000 0.220 496 A C 1.286 178.858 177.584 -0.021 0.000 1.159 496 A CA 1.262 53.212 52.037 -0.146 0.000 0.656 496 A CB -0.126 18.800 19.000 -0.124 0.000 0.800 496 A HN 0.595 nan 8.150 nan 0.000 0.453 497 D N -1.577 118.864 120.400 0.069 0.000 2.342 497 D HA 0.028 4.677 4.640 0.014 0.000 0.221 497 D C 0.356 176.684 176.300 0.047 0.000 1.101 497 D CA -0.442 53.601 54.000 0.072 0.000 0.837 497 D CB -1.164 39.682 40.800 0.077 0.000 0.938 497 D HN 0.576 nan 8.370 nan 0.000 0.508 498 H N 1.619 120.669 119.070 -0.034 0.000 2.928 498 H HA 0.085 4.649 4.556 0.013 0.000 0.338 498 H C -1.243 174.034 175.328 -0.084 0.000 1.047 498 H CA -0.886 55.134 56.048 -0.048 0.000 1.435 498 H CB 1.288 31.022 29.762 -0.046 0.000 1.428 498 H HN -0.168 nan 8.280 nan 0.000 0.590 499 P HA -0.095 nan 4.420 nan 0.000 0.234 499 P C -0.159 177.076 177.300 -0.108 0.000 1.167 499 P CA 0.914 63.941 63.100 -0.121 0.000 0.763 499 P CB 0.452 32.078 31.700 -0.124 0.000 0.835 500 D N 0.114 120.600 120.400 0.143 0.000 2.463 500 D HA 0.184 4.833 4.640 0.014 0.000 0.224 500 D C 0.809 176.936 176.300 -0.288 0.000 1.174 500 D CA -0.052 53.924 54.000 -0.040 0.000 0.829 500 D CB 0.228 41.116 40.800 0.147 0.000 0.993 500 D HN 0.363 nan 8.370 nan 0.000 0.497 501 I N -2.498 117.797 120.570 -0.459 0.000 2.603 501 I HA 0.542 4.721 4.170 0.014 0.000 0.300 501 I C -0.619 175.058 176.117 -0.733 0.000 1.017 501 I CA -0.629 60.429 61.300 -0.403 0.000 1.098 501 I CB 2.353 40.275 38.000 -0.131 0.000 1.279 501 I HN -0.228 nan 8.210 nan 0.000 0.437 502 H N 2.361 121.331 119.070 -0.167 0.000 3.016 502 H HA 0.486 5.050 4.556 0.013 0.000 0.362 502 H C -2.808 172.120 175.328 -0.667 0.000 1.233 502 H CA -1.582 54.100 56.048 -0.610 0.000 1.124 502 H CB 2.268 31.414 29.762 -1.026 0.000 1.850 502 H HN 0.421 nan 8.280 nan 0.000 0.549 503 P HA 0.144 nan 4.420 nan 0.000 0.274 503 P C -0.320 176.849 177.300 -0.218 0.000 1.237 503 P CA -0.433 62.268 63.100 -0.666 0.000 0.793 503 P CB 0.390 31.692 31.700 -0.663 0.000 0.977 504 A N 1.537 124.174 122.820 -0.305 0.000 2.584 504 A HA 0.355 4.683 4.320 0.014 0.000 0.239 504 A C 1.525 178.950 177.584 -0.265 0.000 1.043 504 A CA 1.094 52.774 52.037 -0.594 0.000 0.756 504 A CB -1.655 16.463 19.000 -1.471 0.000 0.963 504 A HN 0.904 nan 8.150 nan 0.000 0.511 505 G N 1.107 109.937 108.800 0.051 0.000 2.234 505 G HA2 -0.336 3.633 3.960 0.014 0.000 0.235 505 G HA3 -0.336 3.633 3.960 0.014 0.000 0.235 505 G C 0.883 175.887 174.900 0.173 0.000 0.997 505 G CA 0.922 46.124 45.100 0.169 0.000 0.623 505 G HN 1.230 nan 8.290 nan 0.000 0.514 506 W N 0.843 122.125 121.300 -0.030 0.000 2.335 506 W HA -0.105 4.561 4.660 0.010 0.000 0.311 506 W C 2.646 179.123 176.519 -0.069 0.000 1.213 506 W CA 2.765 60.049 57.345 -0.103 0.000 1.274 506 W CB -0.620 28.734 29.460 -0.177 0.000 1.148 506 W HN 0.364 nan 8.180 nan 0.000 0.498 507 C N -0.847 118.625 119.300 0.286 0.000 2.413 507 C HA -0.212 4.256 4.460 0.014 0.000 0.276 507 C C 3.108 178.117 174.990 0.033 0.000 1.236 507 C CA 1.768 60.873 59.018 0.144 0.000 1.735 507 C CB -1.554 26.324 27.740 0.230 0.000 2.031 507 C HN 0.504 nan 8.230 nan 0.000 0.474 508 S N 0.156 115.917 115.700 0.102 0.000 2.359 508 S HA -0.189 4.290 4.470 0.014 0.000 0.224 508 S C 1.838 176.427 174.600 -0.018 0.000 1.035 508 S CA 1.626 59.869 58.200 0.071 0.000 1.018 508 S CB -0.225 63.061 63.200 0.144 0.000 0.876 508 S HN 0.665 nan 8.310 nan 0.000 0.448 509 K N 0.054 120.410 120.400 -0.073 0.000 2.217 509 K HA -0.009 4.320 4.320 0.014 0.000 0.202 509 K C 2.042 178.505 176.600 -0.228 0.000 1.051 509 K CA 1.525 57.730 56.287 -0.136 0.000 0.952 509 K CB -0.151 32.259 32.500 -0.149 0.000 0.736 509 K HN 0.651 nan 8.250 nan 0.000 0.453 510 T N -3.639 110.706 114.554 -0.348 0.000 3.022 510 T HA 0.198 4.556 4.350 0.014 0.000 0.250 510 T C 1.231 175.811 174.700 -0.200 0.000 1.060 510 T CA 0.283 62.140 62.100 -0.406 0.000 1.013 510 T CB 0.691 69.046 68.868 -0.855 0.000 0.982 510 T HN 0.247 nan 8.240 nan 0.000 0.508 511 G N 1.327 110.055 108.800 -0.120 0.000 2.142 511 G HA2 -0.212 3.756 3.960 0.014 0.000 0.225 511 G HA3 -0.212 3.756 3.960 0.014 0.000 0.225 511 G C -0.219 174.674 174.900 -0.011 0.000 1.015 511 G CA -0.016 45.055 45.100 -0.048 0.000 0.716 511 G HN 0.823 nan 8.290 nan 0.000 0.508 512 H N 0.782 119.795 119.070 -0.094 0.000 2.458 512 H HA 0.506 5.070 4.556 0.013 0.000 0.330 512 H C -2.298 173.012 175.328 -0.030 0.000 1.111 512 H CA -1.552 54.467 56.048 -0.048 0.000 1.245 512 H CB 1.872 31.620 29.762 -0.024 0.000 1.456 512 H HN 0.094 nan 8.280 nan 0.000 0.488 513 P HA 0.019 nan 4.420 nan 0.000 0.269 513 P C -0.828 176.557 177.300 0.141 0.000 1.209 513 P CA -0.346 62.782 63.100 0.046 0.000 0.776 513 P CB 0.664 32.326 31.700 -0.062 0.000 0.876 514 L N 3.028 124.255 121.223 0.007 0.000 2.333 514 L HA 0.317 4.665 4.340 0.014 0.000 0.280 514 L C -0.531 176.186 176.870 -0.254 0.000 1.004 514 L CA -0.439 54.346 54.840 -0.091 0.000 0.820 514 L CB 1.266 43.264 42.059 -0.102 0.000 1.247 514 L HN 0.191 nan 8.230 nan 0.000 0.416 515 Q N 6.691 126.325 119.800 -0.278 0.000 2.293 515 Q HA 0.362 4.711 4.340 0.014 0.000 0.263 515 Q C -2.266 173.412 176.000 -0.537 0.000 1.002 515 Q CA -1.764 53.840 55.803 -0.331 0.000 0.910 515 Q CB 0.774 29.354 28.738 -0.264 0.000 1.185 515 Q HN 0.474 nan 8.270 nan 0.000 0.401 516 P HA 0.260 nan 4.420 nan 0.000 0.275 516 P C -2.476 174.497 177.300 -0.546 0.000 1.266 516 P CA -1.592 60.898 63.100 -1.018 0.000 0.793 516 P CB -0.381 30.744 31.700 -0.958 0.000 1.074 517 P HA 0.047 nan 4.420 nan 0.000 0.267 517 P C -0.067 177.121 177.300 -0.187 0.000 1.200 517 P CA -0.050 62.936 63.100 -0.190 0.000 0.772 517 P CB 0.073 31.728 31.700 -0.076 0.000 0.855 518 L N 2.914 123.976 121.223 -0.269 0.000 2.490 518 L HA 0.277 4.625 4.340 0.014 0.000 0.274 518 L C 0.984 177.675 176.870 -0.299 0.000 1.201 518 L CA 0.557 55.104 54.840 -0.489 0.000 0.869 518 L CB -0.487 40.860 42.059 -1.187 0.000 1.123 518 L HN 0.494 nan 8.230 nan 0.000 0.484 519 G N 5.152 113.805 108.800 -0.244 0.000 2.614 519 G HA2 0.220 4.189 3.960 0.014 0.000 0.239 519 G HA3 0.220 4.189 3.960 0.014 0.000 0.239 519 G C -1.689 173.130 174.900 -0.135 0.000 1.240 519 G CA -0.257 44.757 45.100 -0.144 0.000 0.842 519 G HN 0.739 nan 8.290 nan 0.000 0.584 520 P HA -0.122 nan 4.420 nan 0.000 0.215 520 P C 0.948 178.212 177.300 -0.059 0.000 1.157 520 P CA 1.247 64.316 63.100 -0.051 0.000 0.868 520 P CB 0.174 31.862 31.700 -0.020 0.000 0.788 521 R N -0.671 119.793 120.500 -0.060 0.000 2.696 521 R HA 0.339 4.688 4.340 0.014 0.000 0.355 521 R C 0.221 176.481 176.300 -0.066 0.000 1.138 521 R CA -0.293 55.777 56.100 -0.050 0.000 1.059 521 R CB 0.145 30.427 30.300 -0.030 0.000 1.380 521 R HN 0.202 nan 8.270 nan 0.000 0.578 522 E N 2.495 122.630 120.200 -0.108 0.000 2.374 522 E HA 0.206 4.564 4.350 0.014 0.000 0.260 522 E C -2.183 174.352 176.600 -0.109 0.000 1.101 522 E CA -1.845 54.476 56.400 -0.132 0.000 0.907 522 E CB 0.619 30.181 29.700 -0.230 0.000 1.014 522 E HN 0.000 nan 8.360 nan 0.000 0.427 523 P HA -0.039 nan 4.420 nan 0.000 0.267 523 P C -0.287 176.985 177.300 -0.046 0.000 1.200 523 P CA 0.505 63.586 63.100 -0.033 0.000 0.772 523 P CB 0.420 32.117 31.700 -0.005 0.000 0.855 524 S N -1.309 114.426 115.700 0.059 0.000 3.261 524 S HA -0.168 4.311 4.470 0.014 0.000 0.287 524 S C 0.506 175.159 174.600 0.089 0.000 1.281 524 S CA 1.240 59.560 58.200 0.199 0.000 1.053 524 S CB -2.513 60.947 63.200 0.434 0.000 1.251 524 S HN 0.810 nan 8.310 nan 0.000 0.659 525 S N 0.682 116.353 115.700 -0.048 0.000 2.672 525 S HA 0.861 5.339 4.470 0.014 0.000 0.276 525 S C 0.313 174.923 174.600 0.016 0.000 1.207 525 S CA -0.283 57.855 58.200 -0.102 0.000 1.002 525 S CB 1.815 64.918 63.200 -0.162 0.000 0.998 525 S HN 1.027 nan 8.310 nan 0.000 0.542 526 A N 1.689 124.528 122.820 0.031 0.000 2.272 526 A HA 0.656 4.984 4.320 0.014 0.000 0.275 526 A C 0.533 178.147 177.584 0.050 0.000 1.096 526 A CA -0.717 51.360 52.037 0.067 0.000 0.822 526 A CB -0.210 18.838 19.000 0.080 0.000 1.088 526 A HN 0.901 nan 8.150 nan 0.000 0.495 527 S N 1.547 117.286 115.700 0.065 0.000 2.572 527 S HA 0.405 4.883 4.470 0.014 0.000 0.279 527 S C -1.611 173.015 174.600 0.042 0.000 1.341 527 S CA -0.613 57.616 58.200 0.049 0.000 1.043 527 S CB -0.323 62.909 63.200 0.054 0.000 0.887 527 S HN 0.718 nan 8.310 nan 0.000 0.516 528 P HA 0.000 nan 4.420 nan 0.000 0.216 528 P CA 0.000 63.117 63.100 0.028 0.000 0.800 528 P CB 0.000 31.710 31.700 0.017 0.000 0.726