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 3p8h_1_C DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKXXEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGMKLEAVD DATA SEQUENCE RMNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPLG 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.482 176.519 -0.062 0.000 1.175 206 W CA 0.000 57.306 57.345 -0.065 0.000 1.226 206 W CB 0.000 29.387 29.460 -0.122 0.000 1.126 207 S N 2.346 117.752 115.700 -0.490 0.000 2.588 207 S HA 0.455 4.924 4.470 -0.000 0.000 0.275 207 S C -0.183 173.940 174.600 -0.796 0.000 1.130 207 S CA -0.799 57.195 58.200 -0.342 0.000 0.855 207 S CB 1.364 64.492 63.200 -0.119 0.000 1.116 207 S HN 0.681 nan 8.310 nan 0.000 0.472 208 W N 1.088 122.222 121.300 -0.277 0.000 2.379 208 W HA 0.034 4.694 4.660 -0.000 0.000 0.307 208 W C 2.545 178.991 176.519 -0.123 0.000 1.200 208 W CA 1.473 58.730 57.345 -0.147 0.000 1.297 208 W CB -0.058 29.461 29.460 0.097 0.000 1.140 208 W HN 0.949 nan 8.180 nan 0.000 0.507 209 E N 0.231 120.521 120.200 0.151 0.000 2.070 209 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 209 E C 2.117 178.726 176.600 0.015 0.000 1.004 209 E CA 2.229 58.681 56.400 0.086 0.000 0.805 209 E CB -0.209 29.522 29.700 0.052 0.000 0.744 209 E HN 0.290 nan 8.360 nan 0.000 0.451 210 S N -0.562 115.090 115.700 -0.079 0.000 2.414 210 S HA -0.135 4.334 4.470 -0.000 0.000 0.227 210 S C 1.915 176.455 174.600 -0.101 0.000 1.022 210 S CA 0.640 58.781 58.200 -0.098 0.000 0.958 210 S CB -0.639 62.483 63.200 -0.130 0.000 0.797 210 S HN 0.418 nan 8.310 nan 0.000 0.493 211 Y N 2.662 122.765 120.300 -0.328 0.000 2.224 211 Y HA 0.055 4.605 4.550 -0.000 0.000 0.289 211 Y C 1.872 177.758 175.900 -0.024 0.000 1.146 211 Y CA 1.050 59.003 58.100 -0.245 0.000 1.182 211 Y CB -0.437 37.736 38.460 -0.478 0.000 0.983 211 Y HN 0.174 nan 8.280 nan 0.000 0.524 212 L N -0.245 121.023 121.223 0.075 0.000 2.131 212 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 212 L C 2.262 179.116 176.870 -0.027 0.000 1.092 212 L CA 1.564 56.446 54.840 0.069 0.000 0.759 212 L CB -0.455 41.707 42.059 0.172 0.000 0.903 212 L HN 0.255 nan 8.230 nan 0.000 0.435 213 E N 0.325 120.502 120.200 -0.038 0.000 2.028 213 E HA -0.255 4.095 4.350 -0.000 0.000 0.191 213 E C 2.004 178.558 176.600 -0.076 0.000 0.988 213 E CA 1.406 57.779 56.400 -0.045 0.000 0.799 213 E CB -0.038 29.642 29.700 -0.035 0.000 0.755 213 E HN 0.578 nan 8.360 nan 0.000 0.447 214 E N 0.594 120.727 120.200 -0.113 0.000 2.333 214 E HA -0.211 4.138 4.350 -0.000 0.000 0.198 214 E C 1.470 177.980 176.600 -0.151 0.000 1.007 214 E CA 0.963 57.292 56.400 -0.118 0.000 0.845 214 E CB 0.057 29.692 29.700 -0.108 0.000 0.766 214 E HN 0.159 nan 8.360 nan 0.000 0.507 215 Q N 0.914 120.584 119.800 -0.217 0.000 2.247 215 Q HA 0.022 4.362 4.340 -0.000 0.000 0.211 215 Q C 0.149 176.098 176.000 -0.085 0.000 0.861 215 Q CA 0.539 56.230 55.803 -0.187 0.000 0.949 215 Q CB 0.773 29.310 28.738 -0.335 0.000 1.115 215 Q HN 0.392 nan 8.270 nan 0.000 0.507 216 K N 0.003 120.364 120.400 -0.064 0.000 3.012 216 K HA -0.216 4.104 4.320 -0.000 0.000 0.259 216 K C -0.981 175.618 176.600 -0.002 0.000 0.989 216 K CA 1.053 57.325 56.287 -0.025 0.000 0.728 216 K CB -2.091 30.398 32.500 -0.018 0.000 1.260 216 K HN 0.162 nan 8.250 nan 0.000 0.480 217 A N 0.487 123.312 122.820 0.009 0.000 2.344 217 A HA 0.844 5.164 4.320 -0.000 0.000 0.307 217 A C 0.153 177.783 177.584 0.076 0.000 1.151 217 A CA -0.600 51.467 52.037 0.050 0.000 0.842 217 A CB 0.871 19.916 19.000 0.075 0.000 1.350 217 A HN 0.622 nan 8.150 nan 0.000 0.459 218 I N -2.004 118.617 120.570 0.085 0.000 2.797 218 I HA 0.746 4.916 4.170 -0.000 0.000 0.307 218 I C 0.206 176.379 176.117 0.093 0.000 1.033 218 I CA -0.656 60.690 61.300 0.076 0.000 1.071 218 I CB 2.169 40.194 38.000 0.042 0.000 1.255 218 I HN 0.606 nan 8.210 nan 0.000 0.445 219 T N 1.170 115.747 114.554 0.039 0.000 2.889 219 T HA 0.694 5.043 4.350 -0.000 0.000 0.291 219 T C 0.341 175.052 174.700 0.019 0.000 0.995 219 T CA -0.610 61.478 62.100 -0.020 0.000 1.092 219 T CB 1.273 70.004 68.868 -0.228 0.000 0.954 219 T HN 0.973 nan 8.240 nan 0.000 0.506 220 A N 4.547 127.422 122.820 0.091 0.000 2.566 220 A HA 0.424 4.744 4.320 -0.000 0.000 0.245 220 A C -2.159 175.482 177.584 0.094 0.000 1.056 220 A CA -0.862 51.228 52.037 0.089 0.000 0.757 220 A CB -0.943 18.210 19.000 0.256 0.000 0.979 220 A HN 0.718 nan 8.150 nan 0.000 0.508 221 P HA 0.225 nan 4.420 nan 0.000 0.276 221 P C 1.089 178.447 177.300 0.097 0.000 1.244 221 P CA -0.632 62.476 63.100 0.014 0.000 0.801 221 P CB 0.723 32.404 31.700 -0.032 0.000 1.006 222 V N 1.078 121.043 119.914 0.085 0.000 2.469 222 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 222 V C 2.199 178.393 176.094 0.168 0.000 1.064 222 V CA 2.735 65.115 62.300 0.134 0.000 1.066 222 V CB -1.551 30.301 31.823 0.047 0.000 0.667 222 V HN 0.713 nan 8.190 nan 0.000 0.461 223 S N -0.211 115.530 115.700 0.070 0.000 2.442 223 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 223 S C 1.824 176.422 174.600 -0.003 0.000 1.007 223 S CA 1.010 59.233 58.200 0.038 0.000 0.965 223 S CB -0.473 62.730 63.200 0.004 0.000 0.773 223 S HN 0.373 nan 8.310 nan 0.000 0.504 224 L N 0.272 121.433 121.223 -0.103 0.000 2.191 224 L HA 0.310 4.650 4.340 -0.000 0.000 0.212 224 L C 0.486 177.180 176.870 -0.293 0.000 1.103 224 L CA 0.972 55.575 54.840 -0.394 0.000 0.769 224 L CB -0.912 40.549 42.059 -0.997 0.000 0.908 224 L HN 0.289 nan 8.230 nan 0.000 0.438 225 F N -1.002 118.930 119.950 -0.030 0.000 2.403 225 F HA 0.321 4.848 4.527 -0.000 0.000 0.326 225 F C 0.932 176.775 175.800 0.071 0.000 1.081 225 F CA -1.068 56.983 58.000 0.085 0.000 1.041 225 F CB 0.362 39.414 39.000 0.087 0.000 1.234 225 F HN -0.177 nan 8.300 nan 0.000 0.503 226 Q N 1.279 121.249 119.800 0.283 0.000 2.364 226 Q HA -0.010 4.330 4.340 -0.000 0.000 0.267 226 Q C 0.494 176.605 176.000 0.185 0.000 0.999 226 Q CA 0.085 56.001 55.803 0.190 0.000 0.886 226 Q CB 0.550 29.380 28.738 0.153 0.000 1.243 226 Q HN 0.614 nan 8.270 nan 0.000 0.415 227 D N 0.894 121.376 120.400 0.137 0.000 2.203 227 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 227 D C 1.742 178.114 176.300 0.121 0.000 0.997 227 D CA 1.985 56.054 54.000 0.114 0.000 0.863 227 D CB 0.015 40.872 40.800 0.094 0.000 0.928 227 D HN 0.634 nan 8.370 nan 0.000 0.458 228 S N -0.157 115.623 115.700 0.133 0.000 2.406 228 S HA -0.149 4.320 4.470 -0.000 0.000 0.228 228 S C 1.837 176.563 174.600 0.211 0.000 1.020 228 S CA 0.635 58.929 58.200 0.156 0.000 0.965 228 S CB -0.338 62.940 63.200 0.130 0.000 0.798 228 S HN 0.291 nan 8.310 nan 0.000 0.488 229 Q N 0.891 120.805 119.800 0.191 0.000 2.230 229 Q HA 0.211 4.551 4.340 -0.000 0.000 0.202 229 Q C 2.355 178.472 176.000 0.195 0.000 0.963 229 Q CA 1.242 57.154 55.803 0.183 0.000 0.866 229 Q CB -0.322 28.517 28.738 0.167 0.000 0.931 229 Q HN 0.789 nan 8.270 nan 0.000 0.452 230 A N 0.339 123.256 122.820 0.161 0.000 1.997 230 A HA 0.083 4.403 4.320 -0.000 0.000 0.212 230 A C 1.024 178.701 177.584 0.155 0.000 1.178 230 A CA -0.213 51.890 52.037 0.109 0.000 0.698 230 A CB 0.046 19.079 19.000 0.055 0.000 0.842 230 A HN 0.196 nan 8.150 nan 0.000 0.458 231 V N 2.345 122.304 119.914 0.076 0.000 2.557 231 V HA 0.156 4.276 4.120 -0.000 0.000 0.301 231 V C 1.439 177.339 176.094 -0.324 0.000 1.026 231 V CA 1.615 63.814 62.300 -0.168 0.000 1.137 231 V CB 0.922 32.619 31.823 -0.210 0.000 0.917 231 V HN 0.674 nan 8.190 nan 0.000 0.484 232 T N 2.101 116.380 114.554 -0.458 0.000 2.975 232 T HA 0.108 4.457 4.350 -0.000 0.000 0.257 232 T C 1.249 175.671 174.700 -0.464 0.000 1.003 232 T CA 0.637 62.409 62.100 -0.548 0.000 0.932 232 T CB -0.269 68.364 68.868 -0.391 0.000 1.087 232 T HN 0.900 nan 8.240 nan 0.000 0.512 233 H N 0.287 119.200 119.070 -0.263 0.000 2.548 233 H HA 0.287 4.843 4.556 -0.000 0.000 0.265 233 H C -0.297 174.924 175.328 -0.178 0.000 0.969 233 H CA -0.523 55.412 56.048 -0.188 0.000 1.155 233 H CB -0.188 29.509 29.762 -0.108 0.000 1.394 233 H HN 0.163 nan 8.280 nan 0.000 0.570 234 N N 2.637 121.222 118.700 -0.191 0.000 2.497 234 N HA 0.072 4.812 4.740 -0.000 0.000 0.268 234 N C -0.390 175.087 175.510 -0.056 0.000 1.171 234 N CA 0.116 53.136 53.050 -0.052 0.000 0.948 234 N CB 1.472 39.967 38.487 0.013 0.000 1.069 234 N HN 0.367 nan 8.380 nan 0.000 0.460 235 K N 1.079 121.522 120.400 0.072 0.000 2.118 235 K HA 0.165 4.485 4.320 -0.000 0.000 0.264 235 K C 0.262 176.982 176.600 0.200 0.000 1.000 235 K CA -0.607 55.734 56.287 0.091 0.000 0.929 235 K CB 0.715 33.243 32.500 0.047 0.000 1.021 235 K HN 0.329 nan 8.250 nan 0.000 0.463 236 N N 1.433 120.253 118.700 0.200 0.000 2.439 236 N HA 0.067 4.807 4.740 -0.000 0.000 0.243 236 N C 0.429 175.981 175.510 0.070 0.000 1.088 236 N CA -0.087 53.070 53.050 0.177 0.000 0.940 236 N CB 1.018 39.609 38.487 0.174 0.000 1.180 236 N HN 0.770 nan 8.380 nan 0.000 0.505 237 G N 2.630 111.413 108.800 -0.028 0.000 2.712 237 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.212 237 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.212 237 G C 0.355 175.119 174.900 -0.226 0.000 1.142 237 G CA -0.150 44.864 45.100 -0.143 0.000 0.789 237 G HN 0.479 nan 8.290 nan 0.000 0.535 238 F N 1.503 121.369 119.950 -0.141 0.000 2.529 238 F HA 0.321 4.847 4.527 -0.000 0.000 0.365 238 F C 0.803 176.548 175.800 -0.093 0.000 1.102 238 F CA 0.129 58.038 58.000 -0.152 0.000 1.271 238 F CB 0.892 39.773 39.000 -0.198 0.000 1.120 238 F HN -0.212 nan 8.300 nan 0.000 0.579 239 K N 3.479 123.934 120.400 0.091 0.000 2.340 239 K HA 0.489 4.809 4.320 -0.000 0.000 0.244 239 K C -0.585 176.039 176.600 0.041 0.000 0.973 239 K CA -0.960 55.354 56.287 0.045 0.000 0.828 239 K CB 1.838 34.345 32.500 0.012 0.000 1.226 239 K HN 0.491 nan 8.250 nan 0.000 0.437 240 L N 0.917 122.149 121.223 0.014 0.000 2.525 240 L HA 0.029 4.369 4.340 -0.000 0.000 0.278 240 L C 1.444 178.319 176.870 0.009 0.000 1.218 240 L CA 1.166 56.004 54.840 -0.003 0.000 0.878 240 L CB -0.175 41.875 42.059 -0.015 0.000 1.127 240 L HN 1.064 nan 8.230 nan 0.000 0.492 241 G N 2.582 111.386 108.800 0.008 0.000 2.253 241 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 241 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 241 G C 0.379 175.317 174.900 0.064 0.000 0.998 241 G CA -0.163 44.953 45.100 0.028 0.000 0.621 241 G HN 0.487 nan 8.290 nan 0.000 0.524 242 M N 1.129 120.772 119.600 0.073 0.000 2.248 242 M HA 0.290 4.770 4.480 -0.000 0.000 0.345 242 M C 0.622 177.014 176.300 0.153 0.000 1.243 242 M CA 0.848 56.213 55.300 0.108 0.000 1.090 242 M CB 0.512 33.185 32.600 0.123 0.000 1.683 242 M HN 0.137 nan 8.290 nan 0.000 0.450 243 K N 4.160 124.674 120.400 0.191 0.000 2.156 243 K HA 0.866 5.185 4.320 -0.000 0.000 0.250 243 K C -0.935 175.812 176.600 0.244 0.000 0.955 243 K CA -0.745 55.714 56.287 0.286 0.000 0.855 243 K CB 1.824 34.611 32.500 0.479 0.000 1.101 243 K HN 0.614 nan 8.250 nan 0.000 0.434 244 L N -2.301 119.118 121.223 0.327 0.000 2.963 244 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 244 L C -1.508 175.562 176.870 0.332 0.000 1.078 244 L CA -1.216 53.770 54.840 0.244 0.000 0.970 244 L CB 1.559 43.840 42.059 0.370 0.000 1.564 244 L HN 0.461 nan 8.230 nan 0.000 0.381 245 E N -0.613 119.720 120.200 0.221 0.000 2.227 245 E HA 0.785 5.135 4.350 -0.000 0.000 0.268 245 E C -0.681 176.000 176.600 0.134 0.000 0.907 245 E CA -0.776 55.783 56.400 0.264 0.000 0.786 245 E CB 2.282 32.214 29.700 0.387 0.000 1.191 245 E HN 0.953 nan 8.360 nan 0.000 0.411 246 G N 1.075 109.990 108.800 0.191 0.000 2.649 246 G HA2 0.473 4.433 3.960 -0.000 0.000 0.290 246 G HA3 0.473 4.433 3.960 -0.000 0.000 0.290 246 G C -0.948 174.073 174.900 0.202 0.000 1.426 246 G CA -0.963 44.206 45.100 0.116 0.000 0.794 246 G HN 0.593 nan 8.290 nan 0.000 0.483 247 I N -1.333 119.259 120.570 0.036 0.000 2.662 247 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 247 I C -0.657 175.465 176.117 0.010 0.000 1.046 247 I CA -0.557 60.708 61.300 -0.058 0.000 1.361 247 I CB 1.524 39.436 38.000 -0.146 0.000 1.429 247 I HN 0.268 nan 8.210 nan 0.000 0.558 248 D N 6.023 126.480 120.400 0.094 0.000 2.295 248 D HA 0.314 4.954 4.640 -0.000 0.000 0.248 248 D C -1.849 174.368 176.300 -0.139 0.000 1.154 248 D CA -2.558 51.444 54.000 0.004 0.000 0.857 248 D CB 1.594 42.406 40.800 0.019 0.000 1.117 248 D HN 0.324 nan 8.370 nan 0.000 0.468 249 P HA -0.098 nan 4.420 nan 0.000 0.225 249 P C 1.029 178.225 177.300 -0.174 0.000 1.148 249 P CA 0.846 63.783 63.100 -0.273 0.000 0.779 249 P CB 0.380 31.837 31.700 -0.405 0.000 0.780 250 Q N -1.281 118.404 119.800 -0.192 0.000 2.187 250 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 250 Q C 0.499 176.260 176.000 -0.397 0.000 0.957 250 Q CA 1.024 56.678 55.803 -0.249 0.000 0.857 250 Q CB 0.094 28.703 28.738 -0.215 0.000 0.929 250 Q HN 0.377 nan 8.270 nan 0.000 0.453 251 H N -1.116 117.898 119.070 -0.094 0.000 2.423 251 H HA 0.202 4.758 4.556 -0.000 0.000 0.237 251 H C -2.121 173.209 175.328 0.005 0.000 1.391 251 H CA -1.842 54.184 56.048 -0.037 0.000 1.453 251 H CB 1.372 31.125 29.762 -0.014 0.000 1.484 251 H HN 0.151 nan 8.280 nan 0.000 0.505 252 P HA -0.149 nan 4.420 nan 0.000 0.224 252 P C 1.485 178.882 177.300 0.161 0.000 1.142 252 P CA 1.180 64.373 63.100 0.154 0.000 0.778 252 P CB 0.311 32.092 31.700 0.135 0.000 0.764 253 S N -3.664 112.069 115.700 0.055 0.000 2.540 253 S HA 0.233 4.703 4.470 -0.000 0.000 0.218 253 S C 0.649 175.260 174.600 0.018 0.000 0.977 253 S CA -0.153 58.062 58.200 0.026 0.000 0.918 253 S CB -0.459 62.732 63.200 -0.015 0.000 0.806 253 S HN -0.023 nan 8.310 nan 0.000 0.496 254 M N 1.825 121.426 119.600 0.001 0.000 2.364 254 M HA 0.484 4.964 4.480 -0.000 0.000 0.334 254 M C -1.630 174.664 176.300 -0.011 0.000 1.107 254 M CA -0.614 54.711 55.300 0.043 0.000 0.988 254 M CB 1.738 34.423 32.600 0.142 0.000 1.673 254 M HN 0.153 nan 8.290 nan 0.000 0.441 255 Y N 2.334 122.706 120.300 0.120 0.000 2.341 255 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 255 Y C -0.833 175.006 175.900 -0.102 0.000 1.014 255 Y CA -0.413 57.789 58.100 0.170 0.000 1.111 255 Y CB 1.040 39.645 38.460 0.243 0.000 1.194 255 Y HN 0.479 nan 8.280 nan 0.000 0.462 256 F N 2.179 122.235 119.950 0.178 0.000 2.579 256 F HA 0.569 5.096 4.527 -0.000 0.000 0.324 256 F C -0.271 175.526 175.800 -0.005 0.000 1.058 256 F CA -1.211 56.827 58.000 0.064 0.000 0.944 256 F CB 1.281 40.419 39.000 0.230 0.000 1.245 256 F HN 0.207 nan 8.300 nan 0.000 0.477 257 I N 2.924 123.517 120.570 0.038 0.000 2.556 257 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 257 I C -0.570 175.591 176.117 0.073 0.000 1.114 257 I CA 0.351 61.650 61.300 -0.002 0.000 1.418 257 I CB 0.337 38.115 38.000 -0.370 0.000 1.394 257 I HN 0.249 nan 8.210 nan 0.000 0.552 258 L N 5.399 126.689 121.223 0.111 0.000 2.388 258 L HA 0.591 4.931 4.340 -0.000 0.000 0.264 258 L C -0.513 176.407 176.870 0.084 0.000 0.998 258 L CA -0.625 54.206 54.840 -0.015 0.000 0.817 258 L CB 2.395 44.364 42.059 -0.151 0.000 1.338 258 L HN 0.474 nan 8.230 nan 0.000 0.414 259 T N 0.744 115.326 114.554 0.046 0.000 2.863 259 T HA 0.395 4.745 4.350 -0.000 0.000 0.285 259 T C -0.365 174.310 174.700 -0.042 0.000 1.009 259 T CA -0.471 61.676 62.100 0.079 0.000 0.989 259 T CB 2.320 71.283 68.868 0.158 0.000 1.004 259 T HN 0.171 nan 8.240 nan 0.000 0.455 260 V N 3.021 122.907 119.914 -0.047 0.000 2.415 260 V HA 0.333 4.453 4.120 -0.000 0.000 0.267 260 V C 1.092 177.109 176.094 -0.128 0.000 1.042 260 V CA 0.148 62.368 62.300 -0.133 0.000 1.000 260 V CB 0.365 32.147 31.823 -0.068 0.000 1.015 260 V HN 1.152 nan 8.190 nan 0.000 0.478 261 A N 4.506 127.202 122.820 -0.208 0.000 2.197 261 A HA 0.345 4.665 4.320 -0.000 0.000 0.210 261 A C 0.721 178.188 177.584 -0.195 0.000 1.180 261 A CA 0.264 52.185 52.037 -0.194 0.000 0.846 261 A CB 0.281 19.148 19.000 -0.222 0.000 0.884 261 A HN 0.757 nan 8.150 nan 0.000 0.487 262 E N -1.179 118.872 120.200 -0.248 0.000 2.388 262 E HA 0.486 4.836 4.350 -0.000 0.000 0.282 262 E C -2.189 174.322 176.600 -0.148 0.000 1.026 262 E CA -0.451 55.843 56.400 -0.177 0.000 0.820 262 E CB 2.028 31.620 29.700 -0.181 0.000 1.226 262 E HN -0.031 nan 8.360 nan 0.000 0.432 263 V N 2.126 122.038 119.914 -0.004 0.000 2.656 263 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 263 V C -0.874 175.307 176.094 0.145 0.000 1.051 263 V CA -0.752 61.588 62.300 0.067 0.000 0.893 263 V CB 1.609 33.456 31.823 0.040 0.000 0.999 263 V HN 0.797 nan 8.190 nan 0.000 0.426 264 C N 4.777 124.211 119.300 0.223 0.000 2.571 264 C HA 0.735 5.195 4.460 -0.000 0.000 0.343 264 C C 0.981 176.054 174.990 0.138 0.000 1.082 264 C CA 0.523 59.600 59.018 0.098 0.000 1.339 264 C CB -0.360 27.358 27.740 -0.035 0.000 1.893 264 C HN 1.639 nan 8.230 nan 0.000 0.445 265 G N 4.683 113.524 108.800 0.069 0.000 2.591 265 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.298 265 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.298 265 G C 0.233 175.211 174.900 0.131 0.000 1.195 265 G CA 1.104 46.249 45.100 0.076 0.000 0.989 265 G HN 1.184 nan 8.290 nan 0.000 0.551 266 Y N 3.729 123.974 120.300 -0.092 0.000 2.470 266 Y HA 0.471 5.021 4.550 -0.000 0.000 0.284 266 Y C 1.662 177.626 175.900 0.107 0.000 1.188 266 Y CA 0.306 58.369 58.100 -0.062 0.000 1.269 266 Y CB -0.051 38.253 38.460 -0.260 0.000 1.094 266 Y HN 0.398 nan 8.280 nan 0.000 0.518 267 R N 0.475 121.107 120.500 0.221 0.000 2.758 267 R HA 0.723 5.063 4.340 -0.000 0.000 0.265 267 R C -1.400 175.031 176.300 0.219 0.000 1.016 267 R CA -1.038 55.216 56.100 0.257 0.000 1.040 267 R CB 1.694 32.253 30.300 0.433 0.000 1.152 267 R HN 0.138 nan 8.270 nan 0.000 0.503 268 L N -1.987 119.312 121.223 0.128 0.000 2.445 268 L HA 0.650 4.990 4.340 -0.000 0.000 0.262 268 L C -0.734 175.845 176.870 -0.486 0.000 0.974 268 L CA -1.125 53.635 54.840 -0.135 0.000 0.822 268 L CB 2.070 43.919 42.059 -0.349 0.000 1.339 268 L HN 0.459 nan 8.230 nan 0.000 0.409 269 R N 2.428 122.338 120.500 -0.982 0.000 2.229 269 R HA 0.739 5.078 4.340 -0.000 0.000 0.328 269 R C -1.497 174.303 176.300 -0.834 0.000 1.009 269 R CA -0.414 54.870 56.100 -1.361 0.000 0.864 269 R CB 0.879 30.126 30.300 -1.756 0.000 1.085 269 R HN 0.813 nan 8.270 nan 0.000 0.453 270 L N 3.739 124.408 121.223 -0.923 0.000 2.325 270 L HA 0.420 4.759 4.340 -0.000 0.000 0.278 270 L C -0.480 176.041 176.870 -0.582 0.000 1.023 270 L CA -1.008 53.343 54.840 -0.815 0.000 0.811 270 L CB 1.684 43.035 42.059 -1.179 0.000 1.249 270 L HN 0.714 nan 8.230 nan 0.000 0.431 271 H N 1.749 120.572 119.070 -0.411 0.000 2.572 271 H HA 0.429 4.985 4.556 -0.000 0.000 0.359 271 H C -1.335 173.919 175.328 -0.122 0.000 1.134 271 H CA -0.583 55.362 56.048 -0.172 0.000 1.187 271 H CB 1.316 31.029 29.762 -0.083 0.000 1.597 271 H HN 0.275 nan 8.280 nan 0.000 0.524 272 F N 3.287 122.921 119.950 -0.526 0.000 2.434 272 F HA 0.127 4.654 4.527 -0.000 0.000 0.358 272 F C 0.258 175.825 175.800 -0.387 0.000 1.136 272 F CA -0.445 57.362 58.000 -0.321 0.000 1.157 272 F CB 0.085 38.922 39.000 -0.271 0.000 1.167 272 F HN 0.601 nan 8.300 nan 0.000 0.539 273 D N 2.373 122.791 120.400 0.029 0.000 2.586 273 D HA 0.245 4.885 4.640 -0.000 0.000 0.234 273 D C 1.191 177.556 176.300 0.107 0.000 1.132 273 D CA 1.845 55.927 54.000 0.136 0.000 0.860 273 D CB 0.617 41.515 40.800 0.164 0.000 1.159 273 D HN 0.821 nan 8.370 nan 0.000 0.490 274 G N 1.067 109.942 108.800 0.123 0.000 2.253 274 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 274 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 274 G C 0.138 174.949 174.900 -0.149 0.000 0.998 274 G CA 0.134 45.214 45.100 -0.033 0.000 0.621 274 G HN 0.468 nan 8.290 nan 0.000 0.524 275 Y N 0.992 121.325 120.300 0.054 0.000 2.480 275 Y HA 0.701 5.251 4.550 -0.000 0.000 0.323 275 Y C 1.216 177.208 175.900 0.154 0.000 1.267 275 Y CA -0.033 58.095 58.100 0.047 0.000 1.336 275 Y CB 0.894 39.320 38.460 -0.058 0.000 1.361 275 Y HN 0.193 nan 8.280 nan 0.000 0.518 276 S N 0.722 116.649 115.700 0.379 0.000 2.584 276 S HA -0.008 4.462 4.470 -0.000 0.000 0.270 276 S C 1.080 175.887 174.600 0.345 0.000 1.346 276 S CA -0.515 57.868 58.200 0.305 0.000 1.018 276 S CB 0.455 63.783 63.200 0.213 0.000 0.899 276 S HN 0.745 nan 8.310 nan 0.000 0.542 277 E N 1.828 122.185 120.200 0.262 0.000 2.358 277 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 277 E C 2.142 178.811 176.600 0.115 0.000 1.010 277 E CA 1.107 57.653 56.400 0.243 0.000 0.856 277 E CB -1.362 28.394 29.700 0.094 0.000 0.795 277 E HN 0.775 nan 8.360 nan 0.000 0.504 278 C N 0.764 120.057 119.300 -0.012 0.000 2.419 278 C HA 0.005 4.465 4.460 -0.000 0.000 0.283 278 C C 2.135 177.000 174.990 -0.208 0.000 1.373 278 C CA 0.404 59.331 59.018 -0.151 0.000 1.781 278 C CB -1.517 26.062 27.740 -0.267 0.000 1.886 278 C HN 0.306 nan 8.230 nan 0.000 0.520 279 H N 0.547 119.676 119.070 0.097 0.000 2.539 279 H HA 0.187 4.743 4.556 -0.000 0.000 0.267 279 H C -0.149 175.364 175.328 0.309 0.000 0.982 279 H CA 0.400 56.515 56.048 0.111 0.000 1.146 279 H CB -0.387 29.334 29.762 -0.068 0.000 1.382 279 H HN 0.527 nan 8.280 nan 0.000 0.577 280 D N 1.526 122.112 120.400 0.311 0.000 2.478 280 D HA 0.062 4.701 4.640 -0.000 0.000 0.234 280 D C 0.384 176.806 176.300 0.203 0.000 1.154 280 D CA 0.687 54.791 54.000 0.175 0.000 0.874 280 D CB 0.345 41.147 40.800 0.004 0.000 1.198 280 D HN 0.226 nan 8.370 nan 0.000 0.455 281 F N -1.532 118.342 119.950 -0.128 0.000 2.662 281 F HA 0.685 5.212 4.527 -0.000 0.000 0.312 281 F C -1.548 174.129 175.800 -0.205 0.000 1.113 281 F CA -1.515 56.439 58.000 -0.077 0.000 0.951 281 F CB 0.916 39.923 39.000 0.011 0.000 1.344 281 F HN 0.138 nan 8.300 nan 0.000 0.462 282 W N 2.590 123.935 121.300 0.074 0.000 2.433 282 W HA 0.686 5.346 4.660 -0.000 0.000 0.315 282 W C -0.659 175.877 176.519 0.028 0.000 1.087 282 W CA -0.790 56.535 57.345 -0.034 0.000 1.205 282 W CB 1.797 31.267 29.460 0.017 0.000 1.288 282 W HN 0.574 nan 8.180 nan 0.000 0.504 283 V N 0.444 120.425 119.914 0.112 0.000 3.126 283 V HA 0.598 4.718 4.120 -0.000 0.000 0.314 283 V C -0.372 175.740 176.094 0.029 0.000 1.138 283 V CA -1.378 60.958 62.300 0.060 0.000 1.034 283 V CB 1.653 33.438 31.823 -0.062 0.000 1.075 283 V HN 0.506 nan 8.190 nan 0.000 0.442 284 N N 0.881 119.586 118.700 0.008 0.000 2.515 284 N HA 0.486 5.226 4.740 -0.000 0.000 0.279 284 N C 1.115 176.460 175.510 -0.275 0.000 1.164 284 N CA 0.199 53.226 53.050 -0.039 0.000 0.982 284 N CB 1.770 40.323 38.487 0.110 0.000 1.170 284 N HN 1.033 nan 8.380 nan 0.000 0.474 285 A N 1.468 123.956 122.820 -0.553 0.000 2.070 285 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 285 A C 1.241 178.616 177.584 -0.348 0.000 1.159 285 A CA 1.320 53.023 52.037 -0.556 0.000 0.656 285 A CB -0.522 18.056 19.000 -0.703 0.000 0.800 285 A HN 0.778 nan 8.150 nan 0.000 0.453 286 N N -0.181 118.337 118.700 -0.304 0.000 2.276 286 N HA 0.040 4.780 4.740 -0.000 0.000 0.212 286 N C 0.222 175.722 175.510 -0.017 0.000 1.127 286 N CA 0.565 53.605 53.050 -0.017 0.000 0.834 286 N CB -0.634 37.977 38.487 0.206 0.000 1.014 286 N HN 0.176 nan 8.380 nan 0.000 0.491 287 S N 1.719 117.366 115.700 -0.089 0.000 2.552 287 S HA 0.101 4.571 4.470 -0.000 0.000 0.289 287 S C -1.352 173.172 174.600 -0.126 0.000 1.304 287 S CA -0.804 57.333 58.200 -0.105 0.000 1.063 287 S CB 0.720 63.835 63.200 -0.142 0.000 0.848 287 S HN 0.219 nan 8.310 nan 0.000 0.499 288 P HA 0.197 nan 4.420 nan 0.000 0.255 288 P C -0.176 176.887 177.300 -0.395 0.000 1.248 288 P CA 0.224 63.201 63.100 -0.206 0.000 0.807 288 P CB 0.116 31.715 31.700 -0.169 0.000 1.150 289 D N 0.514 120.675 120.400 -0.399 0.000 2.342 289 D HA 0.161 4.801 4.640 -0.000 0.000 0.221 289 D C 0.971 176.969 176.300 -0.504 0.000 1.101 289 D CA 0.189 53.912 54.000 -0.462 0.000 0.837 289 D CB 0.437 41.048 40.800 -0.315 0.000 0.938 289 D HN 0.381 nan 8.370 nan 0.000 0.508 290 I N -2.726 117.465 120.570 -0.632 0.000 2.828 290 I HA 0.529 4.699 4.170 -0.000 0.000 0.302 290 I C -0.785 174.819 176.117 -0.855 0.000 1.101 290 I CA -0.791 60.197 61.300 -0.520 0.000 1.031 290 I CB 2.650 40.597 38.000 -0.088 0.000 1.231 290 I HN -0.255 nan 8.210 nan 0.000 0.427 291 H N 1.351 120.170 119.070 -0.419 0.000 3.012 291 H HA 0.494 5.050 4.556 -0.000 0.000 0.367 291 H C -2.856 171.701 175.328 -1.285 0.000 1.211 291 H CA -1.606 53.826 56.048 -1.026 0.000 1.139 291 H CB 2.236 31.194 29.762 -1.340 0.000 1.838 291 H HN 0.420 nan 8.280 nan 0.000 0.550 292 P HA 0.158 nan 4.420 nan 0.000 0.274 292 P C -0.255 176.831 177.300 -0.357 0.000 1.246 292 P CA -0.474 62.071 63.100 -0.926 0.000 0.795 292 P CB 0.427 31.769 31.700 -0.596 0.000 1.006 293 A N 0.879 123.420 122.820 -0.465 0.000 2.598 293 A HA 0.322 4.642 4.320 -0.000 0.000 0.239 293 A C 1.537 178.903 177.584 -0.363 0.000 1.032 293 A CA 1.143 52.663 52.037 -0.862 0.000 0.760 293 A CB -1.791 16.236 19.000 -1.622 0.000 0.946 293 A HN 0.923 nan 8.150 nan 0.000 0.512 294 G N 1.377 110.215 108.800 0.064 0.000 2.234 294 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.235 294 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.235 294 G C 0.911 175.909 174.900 0.164 0.000 0.997 294 G CA 0.997 46.219 45.100 0.203 0.000 0.623 294 G HN 1.485 nan 8.290 nan 0.000 0.514 295 W N 1.930 123.247 121.300 0.029 0.000 2.325 295 W HA -0.059 4.600 4.660 -0.000 0.000 0.299 295 W C 2.355 178.849 176.519 -0.042 0.000 1.215 295 W CA 3.053 60.356 57.345 -0.070 0.000 1.244 295 W CB -0.552 28.815 29.460 -0.155 0.000 1.140 295 W HN 0.596 nan 8.180 nan 0.000 0.523 296 F N 0.570 120.542 119.950 0.036 0.000 2.069 296 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 296 F C 1.994 177.654 175.800 -0.233 0.000 1.113 296 F CA 2.130 60.009 58.000 -0.202 0.000 1.214 296 F CB -1.320 37.712 39.000 0.054 0.000 0.978 296 F HN -0.059 nan 8.300 nan 0.000 0.474 297 E N 0.628 120.054 120.200 -1.290 0.000 2.118 297 E HA -0.182 4.167 4.350 -0.000 0.000 0.195 297 E C 1.921 178.227 176.600 -0.489 0.000 0.992 297 E CA 1.581 57.418 56.400 -0.939 0.000 0.804 297 E CB -0.186 28.982 29.700 -0.888 0.000 0.741 297 E HN 0.545 nan 8.360 nan 0.000 0.458 298 K N -0.363 119.780 120.400 -0.428 0.000 2.418 298 K HA -0.010 4.309 4.320 -0.000 0.000 0.195 298 K C 1.432 177.832 176.600 -0.333 0.000 1.035 298 K CA 1.337 57.444 56.287 -0.300 0.000 1.003 298 K CB 0.453 32.831 32.500 -0.202 0.000 0.793 298 K HN 0.145 nan 8.250 nan 0.000 0.494 299 T N -4.370 109.891 114.554 -0.488 0.000 3.144 299 T HA 0.248 4.598 4.350 -0.000 0.000 0.290 299 T C 0.918 175.365 174.700 -0.422 0.000 0.966 299 T CA 0.062 61.888 62.100 -0.457 0.000 0.907 299 T CB 1.050 69.446 68.868 -0.787 0.000 1.152 299 T HN 0.163 nan 8.240 nan 0.000 0.532 300 G N 1.838 110.388 108.800 -0.416 0.000 2.165 300 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.226 300 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.226 300 G C -0.337 174.240 174.900 -0.538 0.000 1.035 300 G CA -0.288 44.564 45.100 -0.413 0.000 0.744 300 G HN 0.736 nan 8.290 nan 0.000 0.501 301 H N -0.383 118.514 119.070 -0.288 0.000 2.529 301 H HA 0.469 5.025 4.556 -0.000 0.000 0.348 301 H C 0.093 175.457 175.328 0.061 0.000 1.152 301 H CA -0.579 55.360 56.048 -0.182 0.000 1.202 301 H CB 1.733 31.174 29.762 -0.534 0.000 1.562 301 H HN 0.117 nan 8.280 nan 0.000 0.515 302 K N 1.742 122.278 120.400 0.227 0.000 2.276 302 K HA 0.205 4.525 4.320 -0.000 0.000 0.283 302 K C -0.635 176.041 176.600 0.126 0.000 1.044 302 K CA -0.500 55.897 56.287 0.185 0.000 0.944 302 K CB 0.727 33.293 32.500 0.109 0.000 1.012 302 K HN 0.195 nan 8.250 nan 0.000 0.472 303 L N 4.080 125.245 121.223 -0.097 0.000 2.287 303 L HA 0.199 4.539 4.340 -0.000 0.000 0.287 303 L C -0.794 175.794 176.870 -0.470 0.000 1.022 303 L CA -0.262 54.318 54.840 -0.434 0.000 0.814 303 L CB 1.302 42.638 42.059 -1.204 0.000 1.217 303 L HN 0.509 nan 8.230 nan 0.000 0.420 304 Q N 6.778 126.235 119.800 -0.572 0.000 2.296 304 Q HA 0.309 4.649 4.340 -0.000 0.000 0.263 304 Q C -2.265 173.386 176.000 -0.583 0.000 1.026 304 Q CA -1.674 53.747 55.803 -0.636 0.000 0.912 304 Q CB 0.577 28.629 28.738 -1.143 0.000 1.198 304 Q HN 0.435 nan 8.270 nan 0.000 0.407 305 P HA 0.310 nan 4.420 nan 0.000 0.276 305 P C -2.533 174.517 177.300 -0.417 0.000 1.252 305 P CA -1.791 60.893 63.100 -0.694 0.000 0.802 305 P CB -0.196 31.218 31.700 -0.477 0.000 1.035 306 P HA 0.092 nan 4.420 nan 0.000 0.269 306 P C 0.003 177.184 177.300 -0.199 0.000 1.215 306 P CA -0.080 62.836 63.100 -0.307 0.000 0.780 306 P CB 0.201 31.648 31.700 -0.422 0.000 0.898 307 K N 1.933 122.093 120.400 -0.400 0.000 2.441 307 K HA 0.088 4.407 4.320 -0.000 0.000 0.273 307 K C 0.796 177.340 176.600 -0.094 0.000 1.090 307 K CA 1.327 57.363 56.287 -0.419 0.000 1.158 307 K CB -1.061 30.965 32.500 -0.788 0.000 0.847 307 K HN 0.861 nan 8.250 nan 0.000 0.483 308 G N 3.526 112.325 108.800 -0.002 0.000 2.255 308 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.239 308 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.239 308 G C -1.226 173.778 174.900 0.173 0.000 1.083 308 G CA -0.422 44.717 45.100 0.066 0.000 0.826 308 G HN 0.544 nan 8.290 nan 0.000 0.493 309 Y N 0.197 120.465 120.300 -0.053 0.000 2.354 309 Y HA 0.483 5.033 4.550 -0.000 0.000 0.330 309 Y C 0.716 176.598 175.900 -0.029 0.000 1.011 309 Y CA -1.025 57.059 58.100 -0.027 0.000 1.099 309 Y CB 1.441 39.876 38.460 -0.042 0.000 1.179 309 Y HN 0.429 nan 8.280 nan 0.000 0.442 314 F N 3.447 123.437 119.950 0.066 0.000 2.410 314 F HA 0.504 5.031 4.527 -0.000 0.000 0.348 314 F C -0.059 175.762 175.800 0.035 0.000 1.106 314 F CA 0.007 58.031 58.000 0.039 0.000 1.163 314 F CB 1.027 39.939 39.000 -0.147 0.000 1.129 314 F HN -0.069 nan 8.300 nan 0.000 0.516 315 S N 4.692 119.913 115.700 -0.798 0.000 2.513 315 S HA 0.283 4.753 4.470 -0.000 0.000 0.299 315 S C 0.179 174.247 174.600 -0.887 0.000 1.087 315 S CA -0.854 56.968 58.200 -0.630 0.000 1.012 315 S CB 0.938 64.037 63.200 -0.168 0.000 1.044 315 S HN 0.957 nan 8.310 nan 0.000 0.485 316 W N 2.005 123.053 121.300 -0.420 0.000 2.355 316 W HA -0.120 4.540 4.660 -0.000 0.000 0.309 316 W C 2.896 179.417 176.519 0.003 0.000 1.206 316 W CA 1.714 59.001 57.345 -0.096 0.000 1.284 316 W CB -0.274 29.260 29.460 0.122 0.000 1.145 316 W HN 0.937 nan 8.180 nan 0.000 0.502 317 S N -0.264 115.582 115.700 0.244 0.000 2.382 317 S HA -0.311 4.159 4.470 -0.000 0.000 0.228 317 S C 1.663 176.336 174.600 0.122 0.000 1.027 317 S CA 1.488 59.789 58.200 0.168 0.000 0.991 317 S CB -0.826 62.440 63.200 0.110 0.000 0.823 317 S HN 0.431 nan 8.310 nan 0.000 0.469 318 Q N 0.428 120.272 119.800 0.073 0.000 2.083 318 Q HA -0.118 4.222 4.340 -0.000 0.000 0.198 318 Q C 1.977 178.056 176.000 0.131 0.000 0.969 318 Q CA 1.389 57.234 55.803 0.071 0.000 0.838 318 Q CB -0.730 28.028 28.738 0.034 0.000 0.900 318 Q HN 0.609 nan 8.270 nan 0.000 0.436 319 Y N 0.503 120.787 120.300 -0.025 0.000 2.181 319 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 319 Y C 1.684 177.668 175.900 0.141 0.000 1.146 319 Y CA 1.580 59.709 58.100 0.048 0.000 1.164 319 Y CB -0.117 38.317 38.460 -0.043 0.000 0.982 319 Y HN 0.157 nan 8.280 nan 0.000 0.515 320 L N -0.355 121.012 121.223 0.239 0.000 2.131 320 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 320 L C 2.671 179.575 176.870 0.057 0.000 1.092 320 L CA 1.703 56.638 54.840 0.158 0.000 0.759 320 L CB -0.528 41.668 42.059 0.228 0.000 0.903 320 L HN 0.167 nan 8.230 nan 0.000 0.435 321 R N -0.229 120.310 120.500 0.065 0.000 2.062 321 R HA -0.110 4.230 4.340 -0.000 0.000 0.229 321 R C 2.476 178.783 176.300 0.011 0.000 1.128 321 R CA 1.559 57.683 56.100 0.039 0.000 0.960 321 R CB -0.008 30.322 30.300 0.049 0.000 0.855 321 R HN 0.176 nan 8.270 nan 0.000 0.432 322 S N -0.411 115.291 115.700 0.003 0.000 2.382 322 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 322 S C 1.804 176.364 174.600 -0.066 0.000 1.027 322 S CA 1.837 60.029 58.200 -0.014 0.000 0.991 322 S CB -0.109 63.108 63.200 0.027 0.000 0.823 322 S HN 0.671 nan 8.310 nan 0.000 0.469 323 T N -1.634 112.831 114.554 -0.149 0.000 3.037 323 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 323 T C 0.620 175.278 174.700 -0.070 0.000 1.079 323 T CA -0.146 61.860 62.100 -0.157 0.000 1.067 323 T CB 0.017 68.698 68.868 -0.312 0.000 0.948 323 T HN 0.125 nan 8.240 nan 0.000 0.496 324 R N 0.380 120.857 120.500 -0.039 0.000 3.875 324 R HA -0.095 4.245 4.340 -0.000 0.000 0.321 324 R C 0.301 176.606 176.300 0.007 0.000 1.196 324 R CA 0.778 56.874 56.100 -0.006 0.000 0.868 324 R CB -2.762 27.535 30.300 -0.004 0.000 1.333 324 R HN 0.766 nan 8.270 nan 0.000 0.522 325 A N 0.551 123.378 122.820 0.011 0.000 2.252 325 A HA 0.555 4.875 4.320 -0.000 0.000 0.305 325 A C 0.234 177.860 177.584 0.071 0.000 1.097 325 A CA -0.348 51.715 52.037 0.043 0.000 0.849 325 A CB 0.982 20.016 19.000 0.058 0.000 1.142 325 A HN 0.216 nan 8.150 nan 0.000 0.499 326 Q N 0.157 119.999 119.800 0.070 0.000 2.274 326 Q HA 0.582 4.922 4.340 -0.000 0.000 0.260 326 Q C -0.526 175.516 176.000 0.069 0.000 0.974 326 Q CA -0.720 55.118 55.803 0.058 0.000 0.876 326 Q CB 1.683 30.442 28.738 0.036 0.000 1.297 326 Q HN 0.903 nan 8.270 nan 0.000 0.446 327 A N 2.273 125.109 122.820 0.026 0.000 2.366 327 A HA 0.599 4.918 4.320 -0.000 0.000 0.272 327 A C -0.147 177.436 177.584 -0.001 0.000 1.135 327 A CA -0.007 52.008 52.037 -0.037 0.000 0.804 327 A CB 0.503 19.383 19.000 -0.200 0.000 1.064 327 A HN 0.828 nan 8.150 nan 0.000 0.499 328 A N 4.499 127.361 122.820 0.070 0.000 2.546 328 A HA 0.478 4.798 4.320 -0.000 0.000 0.243 328 A C -2.225 175.388 177.584 0.048 0.000 1.063 328 A CA -0.691 51.389 52.037 0.071 0.000 0.757 328 A CB -0.683 18.473 19.000 0.260 0.000 0.991 328 A HN 0.622 nan 8.150 nan 0.000 0.503 329 P HA 0.150 nan 4.420 nan 0.000 0.271 329 P C 0.391 177.651 177.300 -0.067 0.000 1.218 329 P CA -0.272 62.755 63.100 -0.121 0.000 0.780 329 P CB 0.579 32.139 31.700 -0.234 0.000 0.901 330 K N 1.481 121.914 120.400 0.055 0.000 2.059 330 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 330 K C 1.830 178.537 176.600 0.178 0.000 1.050 330 K CA 2.299 58.688 56.287 0.171 0.000 0.927 330 K CB -0.779 31.806 32.500 0.141 0.000 0.714 330 K HN 0.715 nan 8.250 nan 0.000 0.447 331 H N -0.029 119.099 119.070 0.097 0.000 2.543 331 H HA -0.017 4.539 4.556 -0.000 0.000 0.286 331 H C 1.491 176.802 175.328 -0.029 0.000 1.037 331 H CA 0.918 56.995 56.048 0.048 0.000 1.250 331 H CB -0.453 29.316 29.762 0.011 0.000 1.373 331 H HN 0.119 nan 8.280 nan 0.000 0.580 332 L N -0.669 120.263 121.223 -0.485 0.000 2.395 332 L HA 0.070 4.410 4.340 -0.000 0.000 0.218 332 L C -0.004 176.589 176.870 -0.461 0.000 1.130 332 L CA 0.109 54.562 54.840 -0.645 0.000 0.826 332 L CB -0.137 41.093 42.059 -1.381 0.000 0.941 332 L HN 0.166 nan 8.230 nan 0.000 0.451 333 F N -0.770 119.136 119.950 -0.075 0.000 2.410 333 F HA 0.138 4.665 4.527 -0.000 0.000 0.349 333 F C 1.226 177.036 175.800 0.016 0.000 1.117 333 F CA -0.674 57.324 58.000 -0.002 0.000 1.104 333 F CB 1.108 40.092 39.000 -0.027 0.000 1.122 333 F HN -0.288 nan 8.300 nan 0.000 0.483 334 V N -0.580 119.429 119.914 0.159 0.000 2.970 334 V HA -0.023 4.097 4.120 -0.000 0.000 0.260 334 V C 0.646 176.811 176.094 0.118 0.000 1.100 334 V CA 0.980 63.353 62.300 0.122 0.000 1.122 334 V CB -0.288 31.588 31.823 0.087 0.000 0.721 334 V HN 0.596 nan 8.190 nan 0.000 0.483 335 S N 0.120 115.892 115.700 0.120 0.000 2.707 335 S HA 0.588 5.058 4.470 -0.000 0.000 0.312 335 S C -0.183 174.462 174.600 0.076 0.000 1.116 335 S CA -0.515 57.742 58.200 0.095 0.000 1.078 335 S CB 1.383 64.619 63.200 0.061 0.000 0.997 335 S HN 0.590 nan 8.310 nan 0.000 0.477 336 Q N 2.316 122.117 119.800 0.000 0.000 2.023 336 Q HA 0.302 4.642 4.340 -0.000 0.000 0.221 336 Q C -0.059 175.890 176.000 -0.085 0.000 0.806 336 Q CA -0.249 55.484 55.803 -0.115 0.000 1.052 336 Q CB 0.924 29.478 28.738 -0.308 0.000 1.229 336 Q HN 0.749 nan 8.270 nan 0.000 0.440 337 S N 0.221 115.988 115.700 0.111 0.000 3.614 337 S HA -0.235 4.235 4.470 -0.000 0.000 0.360 337 S C 0.213 174.896 174.600 0.140 0.000 1.023 337 S CA 1.107 59.397 58.200 0.150 0.000 1.114 337 S CB -1.421 61.896 63.200 0.196 0.000 0.907 337 S HN 0.651 nan 8.310 nan 0.000 0.470 338 H N -0.427 118.730 119.070 0.145 0.000 2.652 338 H HA 0.224 4.780 4.556 -0.000 0.000 0.274 338 H C 1.166 176.553 175.328 0.099 0.000 1.021 338 H CA 0.362 56.475 56.048 0.109 0.000 1.187 338 H CB 0.618 30.442 29.762 0.103 0.000 1.505 338 H HN 0.559 nan 8.280 nan 0.000 0.530 339 S N 0.615 116.443 115.700 0.213 0.000 2.664 339 S HA 0.362 4.832 4.470 -0.000 0.000 0.304 339 S C -2.729 171.956 174.600 0.142 0.000 1.099 339 S CA -1.820 56.477 58.200 0.161 0.000 1.003 339 S CB 1.746 65.033 63.200 0.145 0.000 1.092 339 S HN -0.126 nan 8.310 nan 0.000 0.525 340 P HA 0.111 nan 4.420 nan 0.000 0.255 340 P C -2.383 174.997 177.300 0.134 0.000 1.141 340 P CA -0.146 63.026 63.100 0.120 0.000 0.767 340 P CB -0.979 30.787 31.700 0.110 0.000 0.726 341 P HA 0.199 nan 4.420 nan 0.000 0.274 341 P C -2.435 174.967 177.300 0.170 0.000 1.256 341 P CA -1.532 61.664 63.100 0.159 0.000 0.795 341 P CB -0.749 31.039 31.700 0.146 0.000 1.038 342 P HA 0.170 nan 4.420 nan 0.000 0.277 342 P C -0.158 177.285 177.300 0.238 0.000 1.354 342 P CA -0.113 63.115 63.100 0.214 0.000 0.891 342 P CB 0.033 31.881 31.700 0.248 0.000 1.058 343 L N 3.159 124.517 121.223 0.226 0.000 2.667 343 L HA -0.031 4.309 4.340 -0.000 0.000 0.278 343 L C 1.463 178.416 176.870 0.138 0.000 1.217 343 L CA 1.633 56.616 54.840 0.238 0.000 0.935 343 L CB -0.489 41.759 42.059 0.314 0.000 1.193 343 L HN 0.817 nan 8.230 nan 0.000 0.493 344 G N 3.697 112.506 108.800 0.016 0.000 2.234 344 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.235 344 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.235 344 G C 0.032 174.589 174.900 -0.572 0.000 0.997 344 G CA -0.234 44.609 45.100 -0.428 0.000 0.623 344 G HN 0.487 nan 8.290 nan 0.000 0.514 345 F N 2.559 122.279 119.950 -0.384 0.000 2.391 345 F HA 0.624 5.151 4.527 -0.000 0.000 0.359 345 F C 0.648 176.284 175.800 -0.274 0.000 1.122 345 F CA -0.290 57.418 58.000 -0.487 0.000 1.120 345 F CB 1.351 39.854 39.000 -0.829 0.000 1.142 345 F HN -0.023 nan 8.300 nan 0.000 0.483 346 Q N 2.544 122.284 119.800 -0.100 0.000 2.394 346 Q HA 0.420 4.760 4.340 -0.000 0.000 0.273 346 Q C -0.733 175.251 176.000 -0.027 0.000 1.089 346 Q CA -1.140 54.642 55.803 -0.035 0.000 0.812 346 Q CB 3.135 31.845 28.738 -0.046 0.000 1.353 346 Q HN 0.324 nan 8.270 nan 0.000 0.438 347 V N 1.221 121.139 119.914 0.007 0.000 2.644 347 V HA 0.144 4.263 4.120 -0.000 0.000 0.305 347 V C 1.405 177.497 176.094 -0.003 0.000 1.053 347 V CA 1.808 64.114 62.300 0.010 0.000 1.186 347 V CB -0.097 31.734 31.823 0.012 0.000 0.895 347 V HN 1.166 nan 8.190 nan 0.000 0.490 348 G N 3.574 112.377 108.800 0.006 0.000 2.279 348 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.223 348 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.223 348 G C 0.224 175.131 174.900 0.011 0.000 1.015 348 G CA 0.114 45.220 45.100 0.011 0.000 0.621 348 G HN 0.558 nan 8.290 nan 0.000 0.506 349 M N 1.607 121.194 119.600 -0.021 0.000 2.252 349 M HA 0.327 4.806 4.480 -0.000 0.000 0.333 349 M C 0.665 176.965 176.300 0.001 0.000 1.111 349 M CA 0.579 55.851 55.300 -0.047 0.000 1.140 349 M CB 0.513 33.030 32.600 -0.139 0.000 1.538 349 M HN 0.090 nan 8.290 nan 0.000 0.448 350 K N 3.699 124.115 120.400 0.027 0.000 2.211 350 K HA 0.899 5.219 4.320 -0.000 0.000 0.237 350 K C -0.729 175.884 176.600 0.022 0.000 1.002 350 K CA -0.709 55.657 56.287 0.132 0.000 0.885 350 K CB 1.939 34.665 32.500 0.375 0.000 1.136 350 K HN 0.771 nan 8.250 nan 0.000 0.448 351 L N -2.891 118.408 121.223 0.125 0.000 3.119 351 L HA 0.467 4.807 4.340 -0.000 0.000 0.283 351 L C -1.464 175.558 176.870 0.252 0.000 1.028 351 L CA -1.110 53.780 54.840 0.083 0.000 0.975 351 L CB 1.691 43.885 42.059 0.224 0.000 1.543 351 L HN 0.470 nan 8.230 nan 0.000 0.390 352 E N 0.399 120.726 120.200 0.211 0.000 2.195 352 E HA 0.817 5.167 4.350 -0.000 0.000 0.271 352 E C -0.961 175.762 176.600 0.204 0.000 0.923 352 E CA -0.840 55.739 56.400 0.298 0.000 0.790 352 E CB 2.247 32.154 29.700 0.346 0.000 1.155 352 E HN 0.828 nan 8.360 nan 0.000 0.402 353 A N 1.819 124.791 122.820 0.253 0.000 2.547 353 A HA 0.401 4.720 4.320 -0.000 0.000 0.297 353 A C -0.912 176.891 177.584 0.365 0.000 1.056 353 A CA -0.704 51.495 52.037 0.270 0.000 0.688 353 A CB 1.242 20.366 19.000 0.207 0.000 1.282 353 A HN 0.371 nan 8.150 nan 0.000 0.400 354 V N 2.772 122.877 119.914 0.319 0.000 2.485 354 V HA 0.042 4.162 4.120 -0.000 0.000 0.287 354 V C 0.464 176.727 176.094 0.281 0.000 1.022 354 V CA 0.117 62.566 62.300 0.248 0.000 1.067 354 V CB 0.726 32.714 31.823 0.274 0.000 0.967 354 V HN 0.854 nan 8.190 nan 0.000 0.479 355 D N 5.530 125.892 120.400 -0.064 0.000 2.346 355 D HA 0.033 4.673 4.640 -0.000 0.000 0.267 355 D C 1.362 177.564 176.300 -0.163 0.000 1.320 355 D CA 0.029 53.830 54.000 -0.331 0.000 0.951 355 D CB 0.492 40.843 40.800 -0.748 0.000 1.079 355 D HN 0.431 nan 8.370 nan 0.000 0.509 356 R N 3.129 123.559 120.500 -0.115 0.000 2.241 356 R HA -0.065 4.274 4.340 -0.000 0.000 0.224 356 R C 1.578 177.778 176.300 -0.167 0.000 1.101 356 R CA 0.790 56.723 56.100 -0.278 0.000 0.995 356 R CB 0.128 30.076 30.300 -0.586 0.000 0.870 356 R HN 0.551 nan 8.270 nan 0.000 0.463 357 M N -0.214 119.321 119.600 -0.108 0.000 2.509 357 M HA 0.027 4.507 4.480 -0.000 0.000 0.250 357 M C -0.126 176.113 176.300 -0.102 0.000 1.132 357 M CA 0.609 55.873 55.300 -0.059 0.000 1.080 357 M CB 0.563 33.202 32.600 0.065 0.000 1.408 357 M HN -0.083 nan 8.290 nan 0.000 0.484 358 N N -0.271 118.327 118.700 -0.171 0.000 2.733 358 N HA 0.204 4.944 4.740 -0.000 0.000 0.271 358 N C -2.356 173.072 175.510 -0.137 0.000 1.720 358 N CA -0.859 52.094 53.050 -0.161 0.000 0.803 358 N CB 0.767 39.119 38.487 -0.225 0.000 1.208 358 N HN -0.118 nan 8.380 nan 0.000 0.498 359 P HA -0.236 nan 4.420 nan 0.000 0.219 359 P C 1.616 178.899 177.300 -0.029 0.000 1.153 359 P CA 1.635 64.702 63.100 -0.055 0.000 0.865 359 P CB 0.247 31.918 31.700 -0.048 0.000 0.788 360 S N -1.978 113.696 115.700 -0.043 0.000 2.474 360 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 360 S C 0.816 175.405 174.600 -0.018 0.000 0.997 360 S CA 0.466 58.654 58.200 -0.020 0.000 0.949 360 S CB -1.081 62.101 63.200 -0.029 0.000 0.766 360 S HN 0.043 nan 8.310 nan 0.000 0.517 361 L N 1.900 123.082 121.223 -0.068 0.000 2.334 361 L HA 0.562 4.902 4.340 -0.000 0.000 0.277 361 L C -0.853 175.987 176.870 -0.051 0.000 1.075 361 L CA -0.802 53.983 54.840 -0.091 0.000 0.804 361 L CB 1.646 43.582 42.059 -0.204 0.000 1.174 361 L HN 0.030 nan 8.230 nan 0.000 0.438 362 V N 1.877 121.794 119.914 0.004 0.000 2.482 362 V HA 0.376 4.495 4.120 -0.000 0.000 0.295 362 V C -0.343 175.791 176.094 0.067 0.000 1.026 362 V CA -0.544 61.811 62.300 0.092 0.000 0.856 362 V CB 1.580 33.536 31.823 0.221 0.000 1.001 362 V HN 0.902 nan 8.190 nan 0.000 0.424 363 C N 3.353 122.699 119.300 0.077 0.000 2.630 363 C HA 0.715 5.175 4.460 -0.000 0.000 0.346 363 C C 0.385 175.460 174.990 0.141 0.000 1.245 363 C CA -1.084 57.944 59.018 0.017 0.000 1.804 363 C CB 1.655 29.302 27.740 -0.155 0.000 2.279 363 C HN 0.570 nan 8.230 nan 0.000 0.498 364 V N 1.913 121.812 119.914 -0.024 0.000 2.585 364 V HA 0.482 4.602 4.120 -0.000 0.000 0.296 364 V C 0.576 176.770 176.094 0.166 0.000 1.035 364 V CA 0.789 63.086 62.300 -0.005 0.000 1.084 364 V CB 0.372 31.851 31.823 -0.573 0.000 0.953 364 V HN 1.170 nan 8.190 nan 0.000 0.483 365 A N 4.260 127.238 122.820 0.263 0.000 2.606 365 A HA 0.838 5.158 4.320 -0.000 0.000 0.293 365 A C -0.641 177.018 177.584 0.125 0.000 1.082 365 A CA -0.559 51.522 52.037 0.072 0.000 0.685 365 A CB 2.045 20.947 19.000 -0.163 0.000 1.284 365 A HN 0.651 nan 8.150 nan 0.000 0.408 366 S N -0.334 115.383 115.700 0.027 0.000 2.536 366 S HA 0.584 5.053 4.470 -0.000 0.000 0.298 366 S C -0.471 174.141 174.600 0.020 0.000 1.083 366 S CA -0.551 57.698 58.200 0.082 0.000 0.995 366 S CB 1.738 65.030 63.200 0.152 0.000 1.058 366 S HN 0.790 nan 8.310 nan 0.000 0.488 367 V N 3.107 123.038 119.914 0.028 0.000 2.470 367 V HA 0.204 4.324 4.120 -0.000 0.000 0.276 367 V C 1.295 177.404 176.094 0.027 0.000 1.040 367 V CA 0.330 62.646 62.300 0.026 0.000 1.008 367 V CB 0.306 32.124 31.823 -0.008 0.000 0.990 367 V HN 1.163 nan 8.190 nan 0.000 0.477 368 T N -0.822 113.733 114.554 0.002 0.000 3.004 368 T HA 0.252 4.602 4.350 -0.000 0.000 0.266 368 T C 0.057 174.763 174.700 0.011 0.000 0.986 368 T CA -0.158 61.937 62.100 -0.008 0.000 0.902 368 T CB 0.407 69.240 68.868 -0.059 0.000 1.118 368 T HN 0.559 nan 8.240 nan 0.000 0.522 369 D N 0.151 120.574 120.400 0.038 0.000 2.803 369 D HA 0.506 5.146 4.640 -0.000 0.000 0.218 369 D C -1.806 174.670 176.300 0.292 0.000 1.245 369 D CA -0.419 53.690 54.000 0.181 0.000 0.821 369 D CB 2.647 43.588 40.800 0.234 0.000 1.626 369 D HN -0.000 nan 8.370 nan 0.000 0.487 370 V N 2.617 122.771 119.914 0.399 0.000 2.569 370 V HA 0.546 4.666 4.120 -0.000 0.000 0.301 370 V C -0.633 175.741 176.094 0.467 0.000 1.044 370 V CA -0.634 61.916 62.300 0.416 0.000 0.874 370 V CB 1.916 33.899 31.823 0.266 0.000 1.002 370 V HN 0.442 nan 8.190 nan 0.000 0.424 371 V N 4.374 124.582 119.914 0.490 0.000 2.569 371 V HA 0.477 4.596 4.120 -0.000 0.000 0.301 371 V C 0.245 176.492 176.094 0.255 0.000 1.044 371 V CA -0.468 62.060 62.300 0.381 0.000 0.874 371 V CB 1.439 33.476 31.823 0.357 0.000 1.002 371 V HN 0.997 nan 8.190 nan 0.000 0.424 372 D N 3.393 123.922 120.400 0.215 0.000 3.899 372 D HA -0.287 4.353 4.640 -0.000 0.000 0.146 372 D C 1.560 177.962 176.300 0.170 0.000 0.820 372 D CA 2.311 56.412 54.000 0.169 0.000 1.056 372 D CB -0.753 40.124 40.800 0.129 0.000 0.474 372 D HN 0.854 nan 8.370 nan 0.000 0.457 373 S N 0.629 116.410 115.700 0.136 0.000 2.540 373 S HA 0.294 4.764 4.470 -0.000 0.000 0.218 373 S C 0.749 175.422 174.600 0.121 0.000 0.977 373 S CA -0.081 58.197 58.200 0.130 0.000 0.918 373 S CB 0.752 64.011 63.200 0.098 0.000 0.806 373 S HN 0.300 nan 8.310 nan 0.000 0.496 374 R N 0.543 121.124 120.500 0.135 0.000 2.828 374 R HA 0.760 5.100 4.340 -0.000 0.000 0.264 374 R C -0.948 175.536 176.300 0.307 0.000 1.022 374 R CA -0.865 55.290 56.100 0.091 0.000 1.021 374 R CB 0.986 31.331 30.300 0.075 0.000 1.163 374 R HN 0.424 nan 8.270 nan 0.000 0.494 375 F N -1.010 119.078 119.950 0.230 0.000 2.643 375 F HA 0.599 5.126 4.527 -0.000 0.000 0.314 375 F C -1.517 174.245 175.800 -0.064 0.000 1.096 375 F CA -1.631 56.458 58.000 0.148 0.000 0.953 375 F CB 0.926 39.902 39.000 -0.039 0.000 1.345 375 F HN 0.209 nan 8.300 nan 0.000 0.468 376 L N 2.735 123.846 121.223 -0.188 0.000 2.272 376 L HA 0.706 5.046 4.340 -0.000 0.000 0.289 376 L C -1.134 175.531 176.870 -0.342 0.000 1.032 376 L CA -0.715 53.691 54.840 -0.724 0.000 0.810 376 L CB 1.449 42.815 42.059 -1.155 0.000 1.205 376 L HN 0.596 nan 8.230 nan 0.000 0.422 377 V N 5.390 125.017 119.914 -0.477 0.000 2.385 377 V HA 0.309 4.429 4.120 -0.000 0.000 0.269 377 V C -0.518 175.199 176.094 -0.628 0.000 1.043 377 V CA -0.487 61.500 62.300 -0.522 0.000 0.906 377 V CB 0.664 32.015 31.823 -0.786 0.000 0.995 377 V HN 0.868 nan 8.190 nan 0.000 0.467 378 H N 4.689 123.426 119.070 -0.556 0.000 2.524 378 H HA 0.610 5.166 4.556 -0.000 0.000 0.353 378 H C -1.306 173.756 175.328 -0.442 0.000 1.136 378 H CA -1.077 54.722 56.048 -0.415 0.000 1.193 378 H CB 1.348 31.016 29.762 -0.157 0.000 1.558 378 H HN 0.432 nan 8.280 nan 0.000 0.515 379 F N 2.744 122.334 119.950 -0.600 0.000 2.391 379 F HA 0.190 4.717 4.527 -0.000 0.000 0.359 379 F C 0.162 175.718 175.800 -0.406 0.000 1.122 379 F CA -0.883 56.876 58.000 -0.402 0.000 1.120 379 F CB 0.495 39.287 39.000 -0.346 0.000 1.142 379 F HN 0.553 nan 8.300 nan 0.000 0.483 380 D N 2.572 122.972 120.400 0.001 0.000 2.586 380 D HA -0.105 4.535 4.640 -0.000 0.000 0.234 380 D C 0.924 177.368 176.300 0.240 0.000 1.132 380 D CA 1.066 55.150 54.000 0.141 0.000 0.860 380 D CB 0.032 40.965 40.800 0.220 0.000 1.159 380 D HN 0.587 nan 8.370 nan 0.000 0.490 381 N N 0.449 119.285 118.700 0.227 0.000 2.713 381 N HA -0.212 4.527 4.740 -0.000 0.000 0.251 381 N C -1.245 174.283 175.510 0.030 0.000 1.117 381 N CA 0.765 53.895 53.050 0.133 0.000 0.770 381 N CB -0.699 37.818 38.487 0.049 0.000 1.137 381 N HN 0.474 nan 8.380 nan 0.000 0.566 382 W N 0.719 122.082 121.300 0.104 0.000 2.578 382 W HA 0.388 5.048 4.660 -0.000 0.000 0.364 382 W C 0.708 177.391 176.519 0.273 0.000 1.144 382 W CA -0.448 56.997 57.345 0.166 0.000 1.242 382 W CB 0.195 29.750 29.460 0.160 0.000 1.382 382 W HN 0.040 nan 8.180 nan 0.000 0.625 383 D N 0.098 120.825 120.400 0.545 0.000 2.384 383 D HA -0.106 4.534 4.640 -0.000 0.000 0.244 383 D C 0.916 177.433 176.300 0.363 0.000 1.251 383 D CA 0.107 54.323 54.000 0.360 0.000 0.961 383 D CB 0.552 41.483 40.800 0.217 0.000 1.116 383 D HN 0.610 nan 8.370 nan 0.000 0.484 384 D N -0.343 120.194 120.400 0.228 0.000 2.178 384 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 384 D C 1.425 177.775 176.300 0.084 0.000 0.980 384 D CA 1.963 56.075 54.000 0.186 0.000 0.842 384 D CB -0.216 40.675 40.800 0.153 0.000 0.948 384 D HN 0.550 nan 8.370 nan 0.000 0.472 385 T N -2.140 112.348 114.554 -0.110 0.000 3.098 385 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 385 T C 1.363 175.886 174.700 -0.295 0.000 1.145 385 T CA 0.563 62.472 62.100 -0.318 0.000 1.092 385 T CB -0.576 67.990 68.868 -0.502 0.000 0.908 385 T HN 0.170 nan 8.240 nan 0.000 0.526 386 Y N 1.082 121.469 120.300 0.146 0.000 2.497 386 Y HA 0.297 4.847 4.550 -0.000 0.000 0.265 386 Y C 0.673 176.785 175.900 0.354 0.000 1.111 386 Y CA -1.662 56.560 58.100 0.203 0.000 1.288 386 Y CB -0.363 38.160 38.460 0.107 0.000 1.082 386 Y HN 0.184 nan 8.280 nan 0.000 0.536 387 D N 0.782 121.363 120.400 0.301 0.000 2.506 387 D HA 0.067 4.706 4.640 -0.000 0.000 0.234 387 D C -0.491 175.844 176.300 0.058 0.000 1.143 387 D CA 0.917 54.943 54.000 0.043 0.000 0.871 387 D CB 0.123 40.904 40.800 -0.031 0.000 1.190 387 D HN 0.312 nan 8.370 nan 0.000 0.459 388 Y N -1.998 118.226 120.300 -0.127 0.000 2.571 388 Y HA 0.563 5.113 4.550 -0.000 0.000 0.341 388 Y C -1.320 174.437 175.900 -0.238 0.000 1.076 388 Y CA -1.693 56.333 58.100 -0.123 0.000 1.029 388 Y CB 0.448 38.878 38.460 -0.049 0.000 1.308 388 Y HN 0.261 nan 8.280 nan 0.000 0.461 389 W N 2.142 123.477 121.300 0.057 0.000 2.251 389 W HA 0.575 5.235 4.660 -0.000 0.000 0.329 389 W C -0.119 176.324 176.519 -0.127 0.000 1.234 389 W CA 0.268 57.560 57.345 -0.088 0.000 1.228 389 W CB 1.422 30.837 29.460 -0.074 0.000 1.135 389 W HN 1.006 nan 8.180 nan 0.000 0.576 390 C N 0.244 119.434 119.300 -0.184 0.000 3.293 390 C HA 0.742 5.202 4.460 -0.000 0.000 0.362 390 C C -0.768 173.759 174.990 -0.770 0.000 1.539 390 C CA -0.999 57.815 59.018 -0.339 0.000 1.201 390 C CB 1.150 28.771 27.740 -0.198 0.000 1.770 390 C HN 0.692 nan 8.230 nan 0.000 0.440 391 D N -1.013 119.077 120.400 -0.518 0.000 2.553 391 D HA 0.654 5.294 4.640 -0.000 0.000 0.249 391 D C -2.433 173.752 176.300 -0.192 0.000 1.062 391 D CA -1.688 52.084 54.000 -0.379 0.000 1.085 391 D CB 0.327 41.056 40.800 -0.118 0.000 1.350 391 D HN 0.232 nan 8.370 nan 0.000 0.575 392 P HA -0.103 nan 4.420 nan 0.000 0.220 392 P C 0.813 178.163 177.300 0.083 0.000 1.144 392 P CA 1.621 64.702 63.100 -0.031 0.000 0.800 392 P CB 0.005 31.777 31.700 0.119 0.000 0.772 393 S N -3.170 112.561 115.700 0.051 0.000 2.572 393 S HA 0.153 4.622 4.470 -0.000 0.000 0.228 393 S C 0.808 175.404 174.600 -0.007 0.000 0.963 393 S CA -0.446 57.790 58.200 0.059 0.000 0.939 393 S CB -0.750 62.483 63.200 0.054 0.000 0.804 393 S HN -0.029 nan 8.310 nan 0.000 0.480 394 S N 3.720 119.415 115.700 -0.009 0.000 2.537 394 S HA 0.198 4.668 4.470 -0.000 0.000 0.286 394 S C -1.356 173.156 174.600 -0.148 0.000 1.299 394 S CA -0.983 57.192 58.200 -0.041 0.000 1.067 394 S CB 0.674 63.910 63.200 0.060 0.000 0.864 394 S HN 0.338 nan 8.310 nan 0.000 0.494 395 P HA 0.058 nan 4.420 nan 0.000 0.249 395 P C -0.191 176.750 177.300 -0.598 0.000 1.241 395 P CA 0.509 63.278 63.100 -0.552 0.000 0.781 395 P CB -0.137 31.001 31.700 -0.936 0.000 1.088 396 Y N 0.578 120.755 120.300 -0.205 0.000 2.458 396 Y HA 0.290 4.840 4.550 -0.000 0.000 0.256 396 Y C 1.431 177.192 175.900 -0.232 0.000 1.159 396 Y CA -0.503 57.505 58.100 -0.153 0.000 1.261 396 Y CB 0.014 38.451 38.460 -0.039 0.000 1.119 396 Y HN -0.050 nan 8.280 nan 0.000 0.524 397 I N -3.107 117.257 120.570 -0.342 0.000 2.730 397 I HA 0.630 4.800 4.170 -0.000 0.000 0.298 397 I C -0.891 174.772 176.117 -0.756 0.000 1.089 397 I CA -0.854 60.278 61.300 -0.280 0.000 1.041 397 I CB 2.399 40.529 38.000 0.217 0.000 1.235 397 I HN -0.197 nan 8.210 nan 0.000 0.423 398 H N 1.980 120.901 119.070 -0.248 0.000 3.016 398 H HA 0.523 5.079 4.556 -0.000 0.000 0.362 398 H C -2.812 172.019 175.328 -0.828 0.000 1.233 398 H CA -1.655 53.946 56.048 -0.745 0.000 1.124 398 H CB 2.228 31.374 29.762 -1.028 0.000 1.850 398 H HN 0.425 nan 8.280 nan 0.000 0.549 399 P HA -0.005 nan 4.420 nan 0.000 0.272 399 P C 0.175 177.307 177.300 -0.280 0.000 1.240 399 P CA -0.416 62.300 63.100 -0.640 0.000 0.791 399 P CB 0.833 32.231 31.700 -0.502 0.000 0.978 400 V N 1.509 121.182 119.914 -0.401 0.000 2.583 400 V HA 0.152 4.271 4.120 -0.000 0.000 0.302 400 V C 1.797 177.654 176.094 -0.396 0.000 1.033 400 V CA 2.403 64.249 62.300 -0.757 0.000 1.194 400 V CB -0.802 30.397 31.823 -1.039 0.000 0.879 400 V HN 1.105 nan 8.190 nan 0.000 0.482 401 G N 4.383 113.054 108.800 -0.215 0.000 2.218 401 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 401 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 401 G C 0.484 175.431 174.900 0.079 0.000 0.994 401 G CA 0.468 45.561 45.100 -0.013 0.000 0.637 401 G HN 0.812 nan 8.290 nan 0.000 0.505 402 W N 0.885 122.138 121.300 -0.079 0.000 2.354 402 W HA -0.052 4.608 4.660 -0.000 0.000 0.315 402 W C 2.555 179.039 176.519 -0.059 0.000 1.206 402 W CA 2.728 60.014 57.345 -0.099 0.000 1.290 402 W CB -0.642 28.734 29.460 -0.140 0.000 1.152 402 W HN 0.333 nan 8.180 nan 0.000 0.489 403 C N -0.291 119.139 119.300 0.216 0.000 2.429 403 C HA -0.214 4.245 4.460 -0.000 0.000 0.277 403 C C 2.693 177.634 174.990 -0.081 0.000 1.262 403 C CA 1.595 60.643 59.018 0.050 0.000 1.733 403 C CB -1.325 26.553 27.740 0.230 0.000 2.010 403 C HN 0.484 nan 8.230 nan 0.000 0.483 404 Q N 0.490 120.296 119.800 0.011 0.000 2.083 404 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 404 Q C 2.088 178.035 176.000 -0.089 0.000 0.969 404 Q CA 1.275 57.076 55.803 -0.004 0.000 0.838 404 Q CB -0.060 28.722 28.738 0.074 0.000 0.900 404 Q HN 0.620 nan 8.270 nan 0.000 0.436 405 K N -0.175 120.145 120.400 -0.134 0.000 2.442 405 K HA -0.127 4.193 4.320 -0.000 0.000 0.198 405 K C 1.709 178.137 176.600 -0.287 0.000 1.044 405 K CA 0.772 56.949 56.287 -0.184 0.000 0.948 405 K CB 0.205 32.594 32.500 -0.185 0.000 0.762 405 K HN 0.184 nan 8.250 nan 0.000 0.472 406 Q N -1.102 118.460 119.800 -0.397 0.000 2.317 406 Q HA 0.073 4.412 4.340 -0.000 0.000 0.220 406 Q C 0.867 176.704 176.000 -0.272 0.000 0.873 406 Q CA 0.604 56.132 55.803 -0.458 0.000 0.936 406 Q CB 1.485 29.708 28.738 -0.858 0.000 1.105 406 Q HN 0.456 nan 8.270 nan 0.000 0.520 407 G N 2.160 110.848 108.800 -0.186 0.000 2.179 407 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 407 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 407 G C 0.059 174.904 174.900 -0.091 0.000 1.010 407 G CA 0.538 45.573 45.100 -0.108 0.000 0.736 407 G HN 0.047 nan 8.290 nan 0.000 0.513 408 K N 0.492 120.823 120.400 -0.114 0.000 2.095 408 K HA 0.595 4.915 4.320 -0.000 0.000 0.252 408 K C -2.034 174.568 176.600 0.003 0.000 0.977 408 K CA -2.468 53.782 56.287 -0.062 0.000 0.900 408 K CB 0.915 33.362 32.500 -0.090 0.000 1.060 408 K HN 0.066 nan 8.250 nan 0.000 0.449 409 P HA 0.076 nan 4.420 nan 0.000 0.274 409 P C -0.770 176.549 177.300 0.033 0.000 1.291 409 P CA -0.514 62.597 63.100 0.018 0.000 0.815 409 P CB 0.402 32.105 31.700 0.004 0.000 0.897 410 L N 5.013 126.253 121.223 0.028 0.000 2.295 410 L HA 0.227 4.567 4.340 -0.000 0.000 0.288 410 L C 0.036 176.838 176.870 -0.114 0.000 1.079 410 L CA 0.356 55.197 54.840 0.001 0.000 0.830 410 L CB 0.006 42.085 42.059 0.033 0.000 1.200 410 L HN 0.240 nan 8.230 nan 0.000 0.438 411 T N 8.029 122.513 114.554 -0.118 0.000 2.738 411 T HA 0.262 4.612 4.350 -0.000 0.000 0.293 411 T C -2.253 172.283 174.700 -0.274 0.000 0.913 411 T CA -0.759 61.248 62.100 -0.154 0.000 1.103 411 T CB 0.132 68.914 68.868 -0.143 0.000 0.880 411 T HN 0.491 nan 8.240 nan 0.000 0.526 412 P HA 0.306 nan 4.420 nan 0.000 0.275 412 P C -2.785 174.323 177.300 -0.319 0.000 1.266 412 P CA -1.982 60.713 63.100 -0.675 0.000 0.793 412 P CB -0.472 30.876 31.700 -0.587 0.000 1.074 413 P HA 0.096 nan 4.420 nan 0.000 0.268 413 P C 0.022 177.303 177.300 -0.032 0.000 1.204 413 P CA 0.123 63.178 63.100 -0.075 0.000 0.768 413 P CB 0.079 31.686 31.700 -0.156 0.000 0.842 414 Q N 2.748 122.434 119.800 -0.190 0.000 2.398 414 Q HA -0.124 4.216 4.340 -0.000 0.000 0.329 414 Q C -0.179 175.690 176.000 -0.219 0.000 1.079 414 Q CA 0.655 56.163 55.803 -0.492 0.000 1.041 414 Q CB -0.346 27.676 28.738 -1.192 0.000 1.084 414 Q HN 0.452 nan 8.270 nan 0.000 0.386 415 D N 2.123 122.433 120.400 -0.151 0.000 2.723 415 D HA -0.274 4.366 4.640 -0.000 0.000 0.236 415 D C -1.031 175.274 176.300 0.009 0.000 1.138 415 D CA 0.820 54.776 54.000 -0.074 0.000 0.676 415 D CB -1.790 38.950 40.800 -0.101 0.000 1.069 415 D HN 0.497 nan 8.370 nan 0.000 0.430 416 Y N 1.214 121.470 120.300 -0.074 0.000 2.377 416 Y HA 0.306 4.856 4.550 -0.000 0.000 0.330 416 Y C -1.720 174.176 175.900 -0.007 0.000 1.108 416 Y CA -2.039 56.044 58.100 -0.028 0.000 1.308 416 Y CB 0.713 39.150 38.460 -0.038 0.000 1.216 416 Y HN -0.120 nan 8.280 nan 0.000 0.518 417 P HA -0.016 nan 4.420 nan 0.000 0.262 417 P C -0.726 176.396 177.300 -0.296 0.000 1.199 417 P CA 0.521 63.387 63.100 -0.391 0.000 0.763 417 P CB 0.304 31.750 31.700 -0.422 0.000 0.790 418 D N 3.565 123.902 120.400 -0.104 0.000 3.241 418 D HA -0.112 4.527 4.640 -0.000 0.000 0.248 418 D C -1.103 175.249 176.300 0.086 0.000 1.093 418 D CA 0.119 54.111 54.000 -0.013 0.000 0.940 418 D CB -0.465 40.324 40.800 -0.018 0.000 0.980 418 D HN 0.242 nan 8.370 nan 0.000 0.421 419 P HA -0.212 nan 4.420 nan 0.000 0.214 419 P C 1.138 178.520 177.300 0.136 0.000 1.172 419 P CA 1.491 64.668 63.100 0.129 0.000 0.925 419 P CB 0.176 31.910 31.700 0.056 0.000 0.793 420 D N -0.665 119.786 120.400 0.084 0.000 2.144 420 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 420 D C 0.751 177.113 176.300 0.104 0.000 0.984 420 D CA 0.971 55.014 54.000 0.072 0.000 0.834 420 D CB -1.084 39.742 40.800 0.043 0.000 0.955 420 D HN 0.238 nan 8.370 nan 0.000 0.465 421 N N 0.295 119.064 118.700 0.115 0.000 2.652 421 N HA 0.058 4.798 4.740 -0.000 0.000 0.259 421 N C -0.560 175.042 175.510 0.153 0.000 1.240 421 N CA -0.213 52.902 53.050 0.108 0.000 0.951 421 N CB -0.719 37.810 38.487 0.071 0.000 1.281 421 N HN 0.107 nan 8.380 nan 0.000 0.507 422 F N 0.943 120.898 119.950 0.010 0.000 2.543 422 F HA 0.132 4.659 4.527 -0.000 0.000 0.375 422 F C 0.325 176.071 175.800 -0.090 0.000 1.075 422 F CA -0.986 56.965 58.000 -0.081 0.000 1.225 422 F CB 0.356 39.170 39.000 -0.309 0.000 1.099 422 F HN 0.100 nan 8.300 nan 0.000 0.561 423 C N 8.438 127.295 119.300 -0.738 0.000 2.251 423 C HA 0.222 4.682 4.460 -0.000 0.000 0.323 423 C C 1.271 175.815 174.990 -0.744 0.000 1.241 423 C CA -1.050 57.661 59.018 -0.513 0.000 1.601 423 C CB -1.282 26.348 27.740 -0.182 0.000 2.251 423 C HN 1.143 nan 8.230 nan 0.000 0.488 424 W N 2.191 123.205 121.300 -0.477 0.000 2.318 424 W HA -0.131 4.529 4.660 -0.000 0.000 0.313 424 W C 2.385 178.857 176.519 -0.078 0.000 1.221 424 W CA 1.707 58.943 57.345 -0.182 0.000 1.266 424 W CB 0.093 29.591 29.460 0.064 0.000 1.150 424 W HN 0.771 nan 8.180 nan 0.000 0.496 425 E N 0.561 120.877 120.200 0.194 0.000 2.110 425 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 425 E C 2.105 178.753 176.600 0.079 0.000 0.988 425 E CA 1.096 57.570 56.400 0.124 0.000 0.804 425 E CB -0.202 29.546 29.700 0.080 0.000 0.745 425 E HN 0.198 nan 8.360 nan 0.000 0.458 426 K N -0.270 120.151 120.400 0.035 0.000 2.062 426 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 426 K C 2.160 178.809 176.600 0.082 0.000 1.051 426 K CA 0.803 57.115 56.287 0.040 0.000 0.941 426 K CB -0.248 32.268 32.500 0.026 0.000 0.719 426 K HN 0.126 nan 8.250 nan 0.000 0.440 427 Y N 1.468 121.709 120.300 -0.098 0.000 2.224 427 Y HA -0.212 4.338 4.550 -0.000 0.000 0.289 427 Y C 1.869 177.818 175.900 0.083 0.000 1.146 427 Y CA 1.055 59.127 58.100 -0.046 0.000 1.182 427 Y CB -0.228 38.063 38.460 -0.281 0.000 0.983 427 Y HN -0.027 nan 8.280 nan 0.000 0.524 428 L N 0.751 122.048 121.223 0.123 0.000 1.970 428 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 428 L C 2.591 179.451 176.870 -0.017 0.000 1.071 428 L CA 2.280 57.156 54.840 0.061 0.000 0.751 428 L CB -1.272 40.872 42.059 0.141 0.000 0.889 428 L HN 0.343 nan 8.230 nan 0.000 0.432 429 E N 0.151 120.359 120.200 0.014 0.000 2.026 429 E HA -0.325 4.025 4.350 -0.000 0.000 0.206 429 E C 1.969 178.558 176.600 -0.018 0.000 1.028 429 E CA 2.055 58.457 56.400 0.004 0.000 0.845 429 E CB -0.174 29.538 29.700 0.020 0.000 0.772 429 E HN 0.722 nan 8.360 nan 0.000 0.462 430 E N -0.277 119.915 120.200 -0.013 0.000 2.171 430 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 430 E C 1.747 178.313 176.600 -0.058 0.000 0.997 430 E CA 1.766 58.158 56.400 -0.013 0.000 0.810 430 E CB -0.510 29.212 29.700 0.036 0.000 0.738 430 E HN 0.339 nan 8.360 nan 0.000 0.467 431 T N -2.831 111.633 114.554 -0.149 0.000 3.163 431 T HA 0.347 4.697 4.350 -0.000 0.000 0.252 431 T C 1.309 175.946 174.700 -0.106 0.000 1.056 431 T CA -0.012 61.979 62.100 -0.181 0.000 0.947 431 T CB 0.262 68.880 68.868 -0.418 0.000 1.016 431 T HN 0.407 nan 8.240 nan 0.000 0.554 432 G N 1.191 109.951 108.800 -0.067 0.000 2.395 432 G HA2 0.037 3.997 3.960 -0.000 0.000 0.300 432 G HA3 0.037 3.997 3.960 -0.000 0.000 0.300 432 G C 0.161 175.042 174.900 -0.032 0.000 0.998 432 G CA 0.037 45.115 45.100 -0.036 0.000 1.046 432 G HN 1.234 nan 8.290 nan 0.000 0.513 433 A N -0.553 122.246 122.820 -0.034 0.000 2.356 433 A HA 0.913 5.232 4.320 -0.000 0.000 0.323 433 A C 0.336 177.918 177.584 -0.003 0.000 1.119 433 A CA 0.106 52.133 52.037 -0.016 0.000 0.790 433 A CB 1.586 20.582 19.000 -0.007 0.000 1.273 433 A HN 0.837 nan 8.150 nan 0.000 0.452 434 S N 0.195 115.887 115.700 -0.014 0.000 2.578 434 S HA 0.655 5.125 4.470 -0.000 0.000 0.283 434 S C 0.332 174.902 174.600 -0.051 0.000 1.195 434 S CA -0.121 58.061 58.200 -0.030 0.000 1.050 434 S CB 1.500 64.674 63.200 -0.043 0.000 1.012 434 S HN 1.249 nan 8.310 nan 0.000 0.511 435 A N 1.976 124.747 122.820 -0.082 0.000 2.327 435 A HA 0.535 4.855 4.320 -0.000 0.000 0.283 435 A C -0.025 177.444 177.584 -0.192 0.000 1.127 435 A CA -0.601 51.346 52.037 -0.150 0.000 0.810 435 A CB 0.115 18.980 19.000 -0.226 0.000 1.066 435 A HN 0.664 nan 8.150 nan 0.000 0.492 436 V N 4.892 124.664 119.914 -0.237 0.000 2.506 436 V HA 0.059 4.179 4.120 -0.000 0.000 0.296 436 V C -1.624 174.253 176.094 -0.362 0.000 1.004 436 V CA -0.552 61.490 62.300 -0.428 0.000 1.150 436 V CB -0.369 31.069 31.823 -0.642 0.000 0.911 436 V HN 0.828 nan 8.190 nan 0.000 0.476 437 P HA 0.050 nan 4.420 nan 0.000 0.266 437 P C 0.940 177.966 177.300 -0.457 0.000 1.195 437 P CA 0.112 62.939 63.100 -0.454 0.000 0.768 437 P CB 0.559 31.894 31.700 -0.609 0.000 0.838 438 T N 1.361 115.832 114.554 -0.138 0.000 2.881 438 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 438 T C 1.482 176.256 174.700 0.125 0.000 1.068 438 T CA 1.121 63.255 62.100 0.057 0.000 1.131 438 T CB -0.457 68.446 68.868 0.059 0.000 0.871 438 T HN 0.634 nan 8.240 nan 0.000 0.479 439 W N 1.696 123.051 121.300 0.091 0.000 2.421 439 W HA 0.184 4.844 4.660 -0.000 0.000 0.270 439 W C 1.985 178.546 176.519 0.071 0.000 1.233 439 W CA 0.451 57.842 57.345 0.077 0.000 1.226 439 W CB -0.927 28.553 29.460 0.034 0.000 1.121 439 W HN 0.247 nan 8.180 nan 0.000 0.579 440 A N 1.178 123.651 122.820 -0.579 0.000 1.969 440 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 440 A C 0.610 178.069 177.584 -0.208 0.000 1.169 440 A CA 0.363 51.994 52.037 -0.676 0.000 0.635 440 A CB -1.189 16.934 19.000 -1.461 0.000 0.810 440 A HN 0.171 nan 8.150 nan 0.000 0.445 441 F N 1.207 121.146 119.950 -0.017 0.000 2.456 441 F HA 0.336 4.863 4.527 -0.000 0.000 0.358 441 F C 0.515 176.400 175.800 0.141 0.000 1.095 441 F CA -0.094 57.992 58.000 0.144 0.000 1.216 441 F CB 0.810 39.862 39.000 0.086 0.000 1.125 441 F HN -0.100 nan 8.300 nan 0.000 0.549 442 K N 3.092 123.665 120.400 0.289 0.000 2.292 442 K HA 0.389 4.709 4.320 -0.000 0.000 0.257 442 K C -0.900 175.804 176.600 0.172 0.000 0.940 442 K CA -0.854 55.560 56.287 0.211 0.000 0.811 442 K CB 2.186 34.791 32.500 0.175 0.000 1.120 442 K HN 0.304 nan 8.250 nan 0.000 0.428 443 V N 3.630 123.636 119.914 0.154 0.000 2.409 443 V HA 0.031 4.150 4.120 -0.000 0.000 0.270 443 V C 1.065 177.225 176.094 0.110 0.000 1.019 443 V CA -0.078 62.299 62.300 0.128 0.000 1.066 443 V CB -0.327 31.572 31.823 0.126 0.000 1.021 443 V HN 0.549 nan 8.190 nan 0.000 0.476 444 R N 7.080 127.631 120.500 0.085 0.000 2.401 444 R HA 0.223 4.563 4.340 -0.000 0.000 0.299 444 R C -2.329 174.073 176.300 0.171 0.000 1.064 444 R CA -1.377 54.778 56.100 0.091 0.000 1.000 444 R CB 0.583 30.887 30.300 0.005 0.000 0.973 444 R HN 0.431 nan 8.270 nan 0.000 0.438 445 P HA 0.054 nan 4.420 nan 0.000 0.262 445 P C -2.432 174.966 177.300 0.163 0.000 1.182 445 P CA -0.739 62.435 63.100 0.123 0.000 0.761 445 P CB 0.148 31.901 31.700 0.087 0.000 0.795 446 P HA -0.004 nan 4.420 nan 0.000 0.268 446 P C -0.159 177.100 177.300 -0.069 0.000 1.208 446 P CA 0.202 63.204 63.100 -0.163 0.000 0.777 446 P CB 0.107 31.627 31.700 -0.300 0.000 0.875 447 H N -1.644 117.450 119.070 0.040 0.000 2.597 447 H HA 0.395 4.951 4.556 -0.000 0.000 0.370 447 H C 0.160 175.517 175.328 0.048 0.000 1.281 447 H CA -0.382 55.720 56.048 0.091 0.000 1.422 447 H CB 0.178 30.070 29.762 0.216 0.000 1.524 447 H HN 0.107 nan 8.280 nan 0.000 0.607 448 S N 0.477 116.301 115.700 0.206 0.000 2.664 448 S HA 0.199 4.669 4.470 -0.000 0.000 0.245 448 S C -0.722 173.898 174.600 0.034 0.000 1.019 448 S CA -0.547 57.681 58.200 0.048 0.000 0.996 448 S CB -0.533 62.631 63.200 -0.060 0.000 0.878 448 S HN 0.397 nan 8.310 nan 0.000 0.493 449 F N 2.042 122.137 119.950 0.241 0.000 2.484 449 F HA 0.322 4.849 4.527 -0.000 0.000 0.360 449 F C 0.385 176.238 175.800 0.089 0.000 1.101 449 F CA -0.132 57.904 58.000 0.059 0.000 1.251 449 F CB 0.421 39.338 39.000 -0.138 0.000 1.132 449 F HN 0.010 nan 8.300 nan 0.000 0.570 450 L N 3.394 124.733 121.223 0.194 0.000 2.342 450 L HA 0.457 4.797 4.340 -0.000 0.000 0.271 450 L C -0.500 176.434 176.870 0.106 0.000 1.008 450 L CA -1.412 53.503 54.840 0.125 0.000 0.818 450 L CB 1.720 43.819 42.059 0.065 0.000 1.296 450 L HN 0.193 nan 8.230 nan 0.000 0.427 451 V N 3.474 123.431 119.914 0.072 0.000 2.681 451 V HA -0.117 4.003 4.120 -0.000 0.000 0.306 451 V C 0.850 176.973 176.094 0.048 0.000 1.077 451 V CA 0.910 63.234 62.300 0.039 0.000 1.224 451 V CB 0.053 31.891 31.823 0.024 0.000 0.879 451 V HN 1.025 nan 8.190 nan 0.000 0.494 452 N N 1.371 120.101 118.700 0.050 0.000 2.994 452 N HA -0.168 4.572 4.740 -0.000 0.000 0.221 452 N C 0.094 175.667 175.510 0.104 0.000 0.900 452 N CA 0.939 54.033 53.050 0.074 0.000 1.008 452 N CB -0.799 37.724 38.487 0.061 0.000 1.053 452 N HN 0.667 nan 8.380 nan 0.000 0.580 453 M N 1.581 121.246 119.600 0.109 0.000 2.245 453 M HA 0.067 4.547 4.480 -0.000 0.000 0.344 453 M C 0.701 177.106 176.300 0.175 0.000 1.170 453 M CA 0.984 56.365 55.300 0.136 0.000 1.135 453 M CB 0.610 33.300 32.600 0.150 0.000 1.574 453 M HN -0.127 nan 8.290 nan 0.000 0.452 454 K N 3.943 124.467 120.400 0.205 0.000 2.118 454 K HA 0.874 5.194 4.320 -0.000 0.000 0.254 454 K C -0.783 175.944 176.600 0.211 0.000 0.961 454 K CA -0.734 55.728 56.287 0.293 0.000 0.876 454 K CB 1.688 34.503 32.500 0.525 0.000 1.077 454 K HN 0.654 nan 8.250 nan 0.000 0.440 455 L N -2.525 118.874 121.223 0.292 0.000 3.042 455 L HA 0.497 4.836 4.340 -0.000 0.000 0.282 455 L C -1.541 175.530 176.870 0.336 0.000 1.032 455 L CA -1.231 53.744 54.840 0.226 0.000 1.001 455 L CB 1.519 43.761 42.059 0.305 0.000 1.587 455 L HN 0.437 nan 8.230 nan 0.000 0.368 456 E N 0.422 120.766 120.200 0.241 0.000 2.176 456 E HA 0.755 5.105 4.350 -0.000 0.000 0.267 456 E C -1.076 175.598 176.600 0.123 0.000 0.893 456 E CA -0.852 55.698 56.400 0.250 0.000 0.761 456 E CB 2.222 32.095 29.700 0.288 0.000 1.133 456 E HN 0.780 nan 8.360 nan 0.000 0.409 457 A N 2.542 125.454 122.820 0.154 0.000 2.414 457 A HA 0.482 4.801 4.320 -0.000 0.000 0.306 457 A C -0.443 177.236 177.584 0.159 0.000 1.054 457 A CA -0.680 51.426 52.037 0.115 0.000 0.724 457 A CB 1.303 20.367 19.000 0.107 0.000 1.267 457 A HN 0.419 nan 8.150 nan 0.000 0.418 458 V N 2.391 122.333 119.914 0.046 0.000 2.673 458 V HA 0.024 4.144 4.120 -0.000 0.000 0.303 458 V C 0.452 176.543 176.094 -0.005 0.000 1.046 458 V CA 0.146 62.426 62.300 -0.032 0.000 1.126 458 V CB 0.930 32.714 31.823 -0.065 0.000 0.934 458 V HN 0.892 nan 8.190 nan 0.000 0.487 459 D N 4.004 124.291 120.400 -0.188 0.000 2.348 459 D HA 0.144 4.784 4.640 -0.000 0.000 0.253 459 D C 1.096 177.203 176.300 -0.322 0.000 1.161 459 D CA -0.120 53.666 54.000 -0.356 0.000 0.876 459 D CB 0.876 41.299 40.800 -0.628 0.000 1.160 459 D HN 0.425 nan 8.370 nan 0.000 0.459 460 R N 2.605 122.874 120.500 -0.386 0.000 2.193 460 R HA -0.070 4.270 4.340 -0.000 0.000 0.213 460 R C 2.326 178.454 176.300 -0.287 0.000 1.055 460 R CA 0.908 56.794 56.100 -0.356 0.000 0.995 460 R CB 0.096 30.099 30.300 -0.495 0.000 0.893 460 R HN 0.366 nan 8.270 nan 0.000 0.459 461 R N 1.389 121.679 120.500 -0.350 0.000 2.066 461 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 461 R C 1.006 177.160 176.300 -0.242 0.000 1.131 461 R CA 1.704 57.616 56.100 -0.313 0.000 0.955 461 R CB -0.935 29.100 30.300 -0.441 0.000 0.851 461 R HN 0.135 nan 8.270 nan 0.000 0.432 462 N N -0.400 118.135 118.700 -0.275 0.000 2.716 462 N HA 0.282 5.022 4.740 -0.000 0.000 0.253 462 N C -2.571 172.809 175.510 -0.217 0.000 1.170 462 N CA -2.582 50.348 53.050 -0.200 0.000 0.807 462 N CB 1.958 40.326 38.487 -0.199 0.000 1.183 462 N HN -0.083 nan 8.380 nan 0.000 0.524 463 P HA -0.051 nan 4.420 nan 0.000 0.226 463 P C 0.796 177.804 177.300 -0.487 0.000 1.146 463 P CA 0.692 63.673 63.100 -0.198 0.000 0.773 463 P CB 0.257 31.963 31.700 0.012 0.000 0.772 464 A N -1.561 120.954 122.820 -0.509 0.000 2.121 464 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 464 A C 0.855 178.169 177.584 -0.451 0.000 1.154 464 A CA 0.990 52.565 52.037 -0.769 0.000 0.679 464 A CB -0.751 18.053 19.000 -0.326 0.000 0.795 464 A HN 0.098 nan 8.150 nan 0.000 0.458 465 L N -0.182 120.854 121.223 -0.312 0.000 2.309 465 L HA 0.553 4.893 4.340 -0.000 0.000 0.282 465 L C -0.263 176.488 176.870 -0.198 0.000 1.036 465 L CA -0.398 54.314 54.840 -0.213 0.000 0.806 465 L CB 1.411 43.309 42.059 -0.270 0.000 1.220 465 L HN 0.181 nan 8.230 nan 0.000 0.429 466 I N 3.251 123.755 120.570 -0.110 0.000 2.509 466 I HA 0.527 4.697 4.170 -0.000 0.000 0.293 466 I C -0.135 175.937 176.117 -0.075 0.000 1.020 466 I CA -0.728 60.515 61.300 -0.095 0.000 1.088 466 I CB 1.832 39.768 38.000 -0.106 0.000 1.267 466 I HN 0.512 nan 8.210 nan 0.000 0.430 467 R N 3.567 124.051 120.500 -0.027 0.000 2.854 467 R HA 0.626 4.966 4.340 -0.000 0.000 0.271 467 R C -1.181 175.203 176.300 0.141 0.000 0.994 467 R CA -1.053 55.032 56.100 -0.025 0.000 0.945 467 R CB 2.523 32.712 30.300 -0.185 0.000 1.194 467 R HN 0.258 nan 8.270 nan 0.000 0.476 468 V N 1.797 121.736 119.914 0.041 0.000 2.585 468 V HA 0.345 4.465 4.120 -0.000 0.000 0.296 468 V C 0.176 176.426 176.094 0.260 0.000 1.035 468 V CA 0.520 62.891 62.300 0.118 0.000 1.084 468 V CB 0.925 32.586 31.823 -0.271 0.000 0.953 468 V HN 0.917 nan 8.190 nan 0.000 0.483 469 A N 4.528 127.536 122.820 0.313 0.000 2.569 469 A HA 0.907 5.227 4.320 -0.000 0.000 0.290 469 A C -0.606 177.086 177.584 0.179 0.000 1.136 469 A CA -0.587 51.546 52.037 0.160 0.000 0.710 469 A CB 2.125 21.106 19.000 -0.031 0.000 1.303 469 A HN 0.658 nan 8.150 nan 0.000 0.413 470 S N -0.590 115.150 115.700 0.067 0.000 2.548 470 S HA 0.522 4.992 4.470 -0.000 0.000 0.286 470 S C -0.702 173.869 174.600 -0.049 0.000 1.098 470 S CA -0.513 57.742 58.200 0.092 0.000 0.930 470 S CB 1.748 65.052 63.200 0.173 0.000 1.070 470 S HN 0.774 nan 8.310 nan 0.000 0.480 471 V N 3.233 123.124 119.914 -0.039 0.000 2.403 471 V HA 0.083 4.203 4.120 -0.000 0.000 0.265 471 V C 1.412 177.433 176.094 -0.122 0.000 1.034 471 V CA 0.314 62.535 62.300 -0.132 0.000 1.036 471 V CB 0.295 32.083 31.823 -0.059 0.000 1.032 471 V HN 0.970 nan 8.190 nan 0.000 0.478 472 E N 3.613 123.681 120.200 -0.219 0.000 2.112 472 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 472 E C 0.522 177.014 176.600 -0.179 0.000 0.979 472 E CA 1.013 57.304 56.400 -0.183 0.000 0.814 472 E CB 0.315 29.876 29.700 -0.232 0.000 0.762 472 E HN 0.806 nan 8.360 nan 0.000 0.460 473 D N -1.474 118.752 120.400 -0.291 0.000 2.622 473 D HA 0.299 4.939 4.640 -0.000 0.000 0.255 473 D C -1.659 174.564 176.300 -0.129 0.000 1.246 473 D CA -0.279 53.615 54.000 -0.176 0.000 0.795 473 D CB 1.973 42.682 40.800 -0.152 0.000 1.369 473 D HN -0.043 nan 8.370 nan 0.000 0.425 474 V N -1.397 118.623 119.914 0.178 0.000 2.841 474 V HA 0.824 4.944 4.120 -0.000 0.000 0.310 474 V C -0.265 176.070 176.094 0.402 0.000 1.090 474 V CA -0.581 61.904 62.300 0.310 0.000 0.930 474 V CB 1.859 33.831 31.823 0.248 0.000 1.014 474 V HN 0.576 nan 8.190 nan 0.000 0.425 475 E N 1.385 121.830 120.200 0.409 0.000 2.518 475 E HA 0.389 4.739 4.350 -0.000 0.000 0.241 475 E C -0.144 176.451 176.600 -0.008 0.000 0.899 475 E CA -0.689 55.791 56.400 0.132 0.000 0.888 475 E CB 1.390 31.094 29.700 0.007 0.000 1.426 475 E HN 0.809 nan 8.360 nan 0.000 0.401 476 D N -0.093 120.207 120.400 -0.166 0.000 2.117 476 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 476 D C 0.886 176.847 176.300 -0.564 0.000 0.987 476 D CA 1.478 55.198 54.000 -0.468 0.000 0.829 476 D CB 0.152 40.619 40.800 -0.556 0.000 0.961 476 D HN 0.316 nan 8.370 nan 0.000 0.460 477 H N -1.335 117.802 119.070 0.111 0.000 3.398 477 H HA 0.360 4.916 4.556 -0.000 0.000 0.260 477 H C 0.088 175.558 175.328 0.237 0.000 1.189 477 H CA -0.135 56.039 56.048 0.210 0.000 1.145 477 H CB 1.329 31.099 29.762 0.013 0.000 1.599 477 H HN -0.040 nan 8.280 nan 0.000 0.615 478 R N 1.008 121.714 120.500 0.343 0.000 2.854 478 R HA 0.606 4.946 4.340 -0.000 0.000 0.271 478 R C -0.377 176.081 176.300 0.264 0.000 0.994 478 R CA -0.792 55.470 56.100 0.269 0.000 0.945 478 R CB 2.723 33.219 30.300 0.326 0.000 1.194 478 R HN 0.052 nan 8.270 nan 0.000 0.476 479 I N -2.483 118.073 120.570 -0.023 0.000 2.740 479 I HA 0.554 4.724 4.170 -0.000 0.000 0.303 479 I C -0.843 174.945 176.117 -0.548 0.000 1.044 479 I CA -0.972 60.167 61.300 -0.268 0.000 1.064 479 I CB 2.196 39.828 38.000 -0.613 0.000 1.249 479 I HN 0.287 nan 8.210 nan 0.000 0.433 480 K N 4.950 124.729 120.400 -1.035 0.000 2.263 480 K HA 0.476 4.796 4.320 -0.000 0.000 0.272 480 K C -0.905 175.153 176.600 -0.904 0.000 1.033 480 K CA -0.731 54.736 56.287 -1.366 0.000 0.884 480 K CB 0.976 32.297 32.500 -1.966 0.000 1.107 480 K HN 0.538 nan 8.250 nan 0.000 0.460 481 I N 3.710 123.659 120.570 -1.035 0.000 2.472 481 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 481 I C 0.079 175.803 176.117 -0.655 0.000 1.016 481 I CA -0.269 60.481 61.300 -0.915 0.000 1.348 481 I CB 0.892 38.101 38.000 -1.318 0.000 1.417 481 I HN 0.683 nan 8.210 nan 0.000 0.521 482 H N 5.634 124.362 119.070 -0.569 0.000 2.538 482 H HA 0.473 5.029 4.556 -0.000 0.000 0.353 482 H C -1.379 173.726 175.328 -0.371 0.000 1.109 482 H CA -0.562 55.223 56.048 -0.437 0.000 1.192 482 H CB 1.160 30.710 29.762 -0.354 0.000 1.555 482 H HN 0.235 nan 8.280 nan 0.000 0.518 483 F N 3.170 122.764 119.950 -0.594 0.000 2.413 483 F HA 0.165 4.692 4.527 -0.000 0.000 0.359 483 F C 0.217 175.799 175.800 -0.363 0.000 1.122 483 F CA -0.711 57.069 58.000 -0.367 0.000 1.160 483 F CB 0.152 38.939 39.000 -0.356 0.000 1.146 483 F HN 0.565 nan 8.300 nan 0.000 0.514 484 D N 2.363 122.832 120.400 0.115 0.000 2.586 484 D HA 0.284 4.924 4.640 -0.000 0.000 0.234 484 D C 1.197 177.664 176.300 0.278 0.000 1.132 484 D CA 1.544 55.694 54.000 0.250 0.000 0.860 484 D CB 0.464 41.460 40.800 0.326 0.000 1.159 484 D HN 0.871 nan 8.370 nan 0.000 0.490 485 G N 0.836 109.783 108.800 0.245 0.000 2.136 485 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 485 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 485 G C -0.287 174.550 174.900 -0.105 0.000 0.989 485 G CA -0.096 45.044 45.100 0.067 0.000 0.682 485 G HN 0.437 nan 8.290 nan 0.000 0.522 486 W N -0.584 120.762 121.300 0.077 0.000 3.207 486 W HA 0.758 5.418 4.660 -0.000 0.000 0.326 486 W C 0.686 177.302 176.519 0.162 0.000 1.190 486 W CA -0.424 56.990 57.345 0.115 0.000 1.011 486 W CB 0.737 30.291 29.460 0.157 0.000 1.511 486 W HN 0.261 nan 8.180 nan 0.000 0.606 487 S N -0.034 115.914 115.700 0.413 0.000 2.564 487 S HA 0.018 4.488 4.470 -0.000 0.000 0.278 487 S C 0.658 175.411 174.600 0.254 0.000 1.333 487 S CA -0.065 58.256 58.200 0.203 0.000 1.048 487 S CB 0.235 63.358 63.200 -0.129 0.000 0.900 487 S HN 0.520 nan 8.310 nan 0.000 0.505 488 H N 3.058 122.261 119.070 0.222 0.000 2.543 488 H HA 0.069 4.625 4.556 -0.000 0.000 0.286 488 H C 2.020 177.399 175.328 0.084 0.000 1.037 488 H CA 1.251 57.412 56.048 0.187 0.000 1.250 488 H CB -0.226 29.548 29.762 0.021 0.000 1.373 488 H HN 0.724 nan 8.280 nan 0.000 0.580 489 G N -0.744 108.089 108.800 0.055 0.000 2.509 489 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.218 489 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.218 489 G C 0.579 175.484 174.900 0.008 0.000 1.124 489 G CA 0.342 45.415 45.100 -0.046 0.000 0.776 489 G HN 0.385 nan 8.290 nan 0.000 0.547 490 Y N 1.149 121.549 120.300 0.167 0.000 2.466 490 Y HA 0.211 4.761 4.550 -0.000 0.000 0.272 490 Y C 0.376 176.389 175.900 0.188 0.000 1.169 490 Y CA -1.561 56.627 58.100 0.147 0.000 1.285 490 Y CB -0.247 38.289 38.460 0.127 0.000 1.078 490 Y HN 0.047 nan 8.280 nan 0.000 0.523 491 D N 1.349 121.905 120.400 0.260 0.000 2.443 491 D HA 0.187 4.827 4.640 -0.000 0.000 0.239 491 D C -0.268 176.137 176.300 0.175 0.000 1.136 491 D CA 0.650 54.721 54.000 0.119 0.000 0.879 491 D CB 0.292 41.103 40.800 0.019 0.000 1.195 491 D HN 0.188 nan 8.370 nan 0.000 0.443 492 F N -1.136 118.703 119.950 -0.185 0.000 2.608 492 F HA 0.572 5.098 4.527 -0.000 0.000 0.309 492 F C -1.285 174.387 175.800 -0.213 0.000 1.103 492 F CA -1.527 56.402 58.000 -0.118 0.000 0.954 492 F CB 0.663 39.621 39.000 -0.069 0.000 1.267 492 F HN 0.149 nan 8.300 nan 0.000 0.444 493 W N 4.375 125.609 121.300 -0.110 0.000 2.237 493 W HA 0.699 5.359 4.660 -0.000 0.000 0.335 493 W C -0.389 176.045 176.519 -0.142 0.000 1.230 493 W CA -0.406 56.830 57.345 -0.183 0.000 1.253 493 W CB 1.323 30.743 29.460 -0.066 0.000 1.129 493 W HN 0.699 nan 8.180 nan 0.000 0.590 494 I N 1.610 122.217 120.570 0.062 0.000 2.908 494 I HA 0.144 4.314 4.170 -0.000 0.000 0.300 494 I C -1.095 175.036 176.117 0.024 0.000 1.385 494 I CA -0.854 60.440 61.300 -0.010 0.000 1.004 494 I CB 1.556 39.434 38.000 -0.204 0.000 1.309 494 I HN 0.213 nan 8.210 nan 0.000 0.449 495 D N 4.960 125.409 120.400 0.082 0.000 2.372 495 D HA 0.226 4.865 4.640 -0.000 0.000 0.243 495 D C 0.844 177.138 176.300 -0.009 0.000 1.121 495 D CA 0.217 54.281 54.000 0.106 0.000 0.898 495 D CB 1.814 42.717 40.800 0.171 0.000 1.202 495 D HN 0.653 nan 8.370 nan 0.000 0.428 496 A N 2.134 124.919 122.820 -0.058 0.000 2.076 496 A HA -0.192 4.127 4.320 -0.000 0.000 0.220 496 A C 1.207 178.757 177.584 -0.057 0.000 1.160 496 A CA 1.441 53.352 52.037 -0.211 0.000 0.653 496 A CB -0.193 18.703 19.000 -0.174 0.000 0.801 496 A HN 0.592 nan 8.150 nan 0.000 0.455 497 D N -2.085 118.342 120.400 0.044 0.000 2.368 497 D HA 0.002 4.642 4.640 -0.000 0.000 0.218 497 D C 0.425 176.761 176.300 0.060 0.000 1.112 497 D CA -0.433 53.608 54.000 0.068 0.000 0.834 497 D CB -0.822 40.021 40.800 0.072 0.000 0.953 497 D HN 0.461 nan 8.370 nan 0.000 0.505 498 H N 1.676 120.725 119.070 -0.035 0.000 2.848 498 H HA 0.089 4.645 4.556 -0.000 0.000 0.341 498 H C -1.627 173.653 175.328 -0.080 0.000 1.060 498 H CA -0.983 55.038 56.048 -0.044 0.000 1.444 498 H CB 1.727 31.459 29.762 -0.049 0.000 1.446 498 H HN -0.158 nan 8.280 nan 0.000 0.583 499 P HA -0.065 nan 4.420 nan 0.000 0.228 499 P C 0.079 177.351 177.300 -0.047 0.000 1.151 499 P CA 1.015 64.073 63.100 -0.070 0.000 0.770 499 P CB 0.351 31.983 31.700 -0.114 0.000 0.786 500 D N -0.828 119.683 120.400 0.185 0.000 2.424 500 D HA 0.162 4.802 4.640 -0.000 0.000 0.220 500 D C 0.683 176.773 176.300 -0.350 0.000 1.150 500 D CA 0.012 53.979 54.000 -0.056 0.000 0.831 500 D CB 0.025 40.891 40.800 0.110 0.000 0.981 500 D HN 0.300 nan 8.370 nan 0.000 0.500 501 I N -2.302 117.961 120.570 -0.512 0.000 2.603 501 I HA 0.548 4.718 4.170 -0.000 0.000 0.300 501 I C -0.459 175.156 176.117 -0.837 0.000 1.017 501 I CA -0.692 60.323 61.300 -0.474 0.000 1.098 501 I CB 2.204 40.112 38.000 -0.154 0.000 1.279 501 I HN -0.225 nan 8.210 nan 0.000 0.437 502 H N 2.413 121.313 119.070 -0.283 0.000 3.016 502 H HA 0.486 5.041 4.556 -0.000 0.000 0.362 502 H C -2.828 172.058 175.328 -0.736 0.000 1.233 502 H CA -1.555 54.043 56.048 -0.750 0.000 1.124 502 H CB 2.223 31.298 29.762 -1.145 0.000 1.850 502 H HN 0.434 nan 8.280 nan 0.000 0.549 503 P HA 0.134 nan 4.420 nan 0.000 0.274 503 P C -0.284 176.885 177.300 -0.219 0.000 1.246 503 P CA -0.433 62.337 63.100 -0.551 0.000 0.795 503 P CB 0.536 31.917 31.700 -0.532 0.000 1.006 504 A N 0.934 123.542 122.820 -0.354 0.000 2.580 504 A HA 0.345 4.665 4.320 -0.000 0.000 0.244 504 A C 1.455 178.854 177.584 -0.310 0.000 1.045 504 A CA 1.100 52.717 52.037 -0.699 0.000 0.761 504 A CB -1.742 16.331 19.000 -1.545 0.000 0.962 504 A HN 0.894 nan 8.150 nan 0.000 0.512 505 G N 1.343 110.142 108.800 -0.001 0.000 2.231 505 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.206 505 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.206 505 G C 0.827 175.818 174.900 0.152 0.000 0.996 505 G CA 0.751 45.922 45.100 0.119 0.000 0.645 505 G HN 1.091 nan 8.290 nan 0.000 0.498 506 W N 1.048 122.325 121.300 -0.038 0.000 2.332 506 W HA -0.110 4.550 4.660 -0.000 0.000 0.321 506 W C 2.668 179.143 176.519 -0.072 0.000 1.219 506 W CA 3.005 60.287 57.345 -0.106 0.000 1.277 506 W CB -0.711 28.647 29.460 -0.170 0.000 1.161 506 W HN 0.368 nan 8.180 nan 0.000 0.476 507 C N -0.532 118.941 119.300 0.289 0.000 2.367 507 C HA -0.284 4.176 4.460 -0.000 0.000 0.276 507 C C 3.116 178.122 174.990 0.026 0.000 1.195 507 C CA 1.910 61.019 59.018 0.151 0.000 1.756 507 C CB -1.689 26.201 27.740 0.250 0.000 2.046 507 C HN 0.557 nan 8.230 nan 0.000 0.453 508 S N 0.242 116.001 115.700 0.098 0.000 2.368 508 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 508 S C 1.813 176.403 174.600 -0.017 0.000 1.044 508 S CA 1.952 60.195 58.200 0.072 0.000 1.062 508 S CB -0.315 62.975 63.200 0.151 0.000 0.931 508 S HN 0.690 nan 8.310 nan 0.000 0.440 509 K N -0.028 120.328 120.400 -0.072 0.000 2.288 509 K HA 0.002 4.322 4.320 -0.000 0.000 0.201 509 K C 2.052 178.515 176.600 -0.229 0.000 1.048 509 K CA 1.446 57.653 56.287 -0.132 0.000 0.956 509 K CB -0.143 32.273 32.500 -0.140 0.000 0.746 509 K HN 0.704 nan 8.250 nan 0.000 0.461 510 T N -3.899 110.452 114.554 -0.338 0.000 3.022 510 T HA 0.208 4.558 4.350 -0.000 0.000 0.250 510 T C 1.379 175.962 174.700 -0.195 0.000 1.060 510 T CA 0.414 62.276 62.100 -0.398 0.000 1.013 510 T CB 0.744 69.138 68.868 -0.790 0.000 0.982 510 T HN 0.266 nan 8.240 nan 0.000 0.508 511 G N 0.949 109.680 108.800 -0.116 0.000 2.176 511 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.232 511 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.232 511 G C -0.096 174.799 174.900 -0.007 0.000 0.986 511 G CA -0.031 45.042 45.100 -0.046 0.000 0.643 511 G HN 0.799 nan 8.290 nan 0.000 0.522 512 H N 1.875 120.894 119.070 -0.086 0.000 2.646 512 H HA 0.422 4.978 4.556 -0.000 0.000 0.325 512 H C -2.214 173.101 175.328 -0.022 0.000 1.075 512 H CA -1.287 54.736 56.048 -0.041 0.000 1.421 512 H CB 1.313 31.071 29.762 -0.008 0.000 1.461 512 H HN 0.064 nan 8.280 nan 0.000 0.525 513 P HA -0.083 nan 4.420 nan 0.000 0.264 513 P C -0.639 176.747 177.300 0.143 0.000 1.183 513 P CA -0.031 63.081 63.100 0.020 0.000 0.763 513 P CB 0.369 32.010 31.700 -0.100 0.000 0.807 514 L N 4.088 125.338 121.223 0.045 0.000 2.287 514 L HA 0.284 4.624 4.340 -0.000 0.000 0.287 514 L C -0.293 176.479 176.870 -0.162 0.000 1.022 514 L CA -0.420 54.413 54.840 -0.011 0.000 0.814 514 L CB 0.916 42.978 42.059 0.006 0.000 1.217 514 L HN 0.193 nan 8.230 nan 0.000 0.420 515 Q N 6.819 126.515 119.800 -0.173 0.000 2.286 515 Q HA 0.304 4.643 4.340 -0.000 0.000 0.267 515 Q C -2.220 173.522 176.000 -0.430 0.000 1.028 515 Q CA -1.751 53.907 55.803 -0.241 0.000 0.901 515 Q CB 0.387 29.020 28.738 -0.175 0.000 1.183 515 Q HN 0.476 nan 8.270 nan 0.000 0.392 516 P HA 0.254 nan 4.420 nan 0.000 0.274 516 P C -2.456 174.499 177.300 -0.574 0.000 1.246 516 P CA -1.628 60.849 63.100 -1.039 0.000 0.795 516 P CB -0.266 30.707 31.700 -1.211 0.000 1.006 517 P HA 0.044 nan 4.420 nan 0.000 0.265 517 P C -0.101 177.095 177.300 -0.173 0.000 1.187 517 P CA 0.091 63.078 63.100 -0.189 0.000 0.766 517 P CB 0.132 31.781 31.700 -0.086 0.000 0.820 518 L N 2.794 123.888 121.223 -0.216 0.000 2.426 518 L HA 0.381 4.720 4.340 -0.000 0.000 0.271 518 L C 1.111 177.862 176.870 -0.199 0.000 1.169 518 L CA 0.633 55.271 54.840 -0.336 0.000 0.836 518 L CB -0.063 41.525 42.059 -0.784 0.000 1.112 518 L HN 0.482 nan 8.230 nan 0.000 0.465 519 G N 0.000 108.706 108.800 -0.156 0.000 5.446 519 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 519 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 519 G CA 0.000 45.051 45.100 -0.081 0.000 0.502 519 G HN 0.000 nan 8.290 nan 0.000 0.925