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 2rjf_1_C DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKEEEFS 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 PPLGP 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 0.000 176.473 176.519 -0.076 0.000 1.175 206 W CA 0.000 57.290 57.345 -0.092 0.000 1.226 206 W CB 0.000 29.363 29.460 -0.162 0.000 1.126 207 S N 3.194 118.415 115.700 -0.797 0.000 2.536 207 S HA 0.410 4.879 4.470 -0.001 0.000 0.287 207 S C 0.066 174.027 174.600 -1.065 0.000 1.101 207 S CA -0.729 57.088 58.200 -0.638 0.000 0.950 207 S CB 1.196 64.252 63.200 -0.239 0.000 1.056 207 S HN 0.698 nan 8.310 nan 0.000 0.481 208 W N 1.433 122.368 121.300 -0.608 0.000 2.338 208 W HA -0.067 4.593 4.660 -0.001 0.000 0.304 208 W C 2.045 178.472 176.519 -0.152 0.000 1.212 208 W CA 1.518 58.694 57.345 -0.283 0.000 1.264 208 W CB -0.095 29.389 29.460 0.040 0.000 1.142 208 W HN 0.800 nan 8.180 nan 0.000 0.512 209 E N -0.158 120.108 120.200 0.110 0.000 2.038 209 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 209 E C 2.147 178.746 176.600 -0.000 0.000 1.000 209 E CA 2.244 58.677 56.400 0.056 0.000 0.803 209 E CB -0.921 28.793 29.700 0.022 0.000 0.750 209 E HN 0.101 nan 8.360 nan 0.000 0.448 210 S N -0.149 115.501 115.700 -0.085 0.000 2.406 210 S HA -0.138 4.331 4.470 -0.001 0.000 0.228 210 S C 1.864 176.432 174.600 -0.053 0.000 1.020 210 S CA 0.877 59.026 58.200 -0.085 0.000 0.965 210 S CB -0.479 62.645 63.200 -0.126 0.000 0.798 210 S HN 0.303 nan 8.310 nan 0.000 0.488 211 Y N 2.704 122.837 120.300 -0.278 0.000 2.145 211 Y HA -0.026 4.523 4.550 -0.001 0.000 0.286 211 Y C 1.874 177.793 175.900 0.032 0.000 1.145 211 Y CA 0.977 58.983 58.100 -0.157 0.000 1.148 211 Y CB -0.595 37.704 38.460 -0.269 0.000 0.981 211 Y HN 0.138 nan 8.280 nan 0.000 0.507 212 L N -0.071 121.190 121.223 0.064 0.000 2.056 212 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 212 L C 2.467 179.312 176.870 -0.042 0.000 1.078 212 L CA 1.733 56.583 54.840 0.016 0.000 0.749 212 L CB -0.720 41.424 42.059 0.142 0.000 0.901 212 L HN 0.200 nan 8.230 nan 0.000 0.433 213 E N 1.126 121.313 120.200 -0.021 0.000 2.070 213 E HA -0.317 4.032 4.350 -0.001 0.000 0.197 213 E C 2.026 178.597 176.600 -0.048 0.000 1.004 213 E CA 2.003 58.386 56.400 -0.027 0.000 0.805 213 E CB -0.229 29.461 29.700 -0.018 0.000 0.744 213 E HN 0.505 nan 8.360 nan 0.000 0.451 214 E N -0.752 119.407 120.200 -0.068 0.000 2.150 214 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 214 E C 1.554 178.091 176.600 -0.104 0.000 0.985 214 E CA 1.070 57.430 56.400 -0.067 0.000 0.814 214 E CB -0.006 29.674 29.700 -0.033 0.000 0.752 214 E HN 0.305 nan 8.360 nan 0.000 0.466 215 Q N 0.336 120.020 119.800 -0.193 0.000 2.392 215 Q HA 0.055 4.394 4.340 -0.001 0.000 0.203 215 Q C -0.062 175.883 176.000 -0.092 0.000 0.917 215 Q CA 0.237 55.925 55.803 -0.191 0.000 0.939 215 Q CB 0.399 28.905 28.738 -0.386 0.000 1.063 215 Q HN 0.156 nan 8.270 nan 0.000 0.516 216 K N 0.253 120.613 120.400 -0.067 0.000 3.490 216 K HA -0.189 4.130 4.320 -0.001 0.000 0.273 216 K C -0.500 176.090 176.600 -0.017 0.000 0.916 216 K CA 0.739 57.007 56.287 -0.031 0.000 0.718 216 K CB -1.611 30.878 32.500 -0.018 0.000 1.477 216 K HN 0.332 nan 8.250 nan 0.000 0.452 217 A N 0.334 123.145 122.820 -0.015 0.000 2.437 217 A HA 0.910 5.230 4.320 -0.001 0.000 0.292 217 A C -0.331 177.280 177.584 0.044 0.000 1.173 217 A CA -0.845 51.204 52.037 0.020 0.000 0.785 217 A CB 1.079 20.097 19.000 0.029 0.000 1.351 217 A HN 0.474 nan 8.150 nan 0.000 0.431 218 I N -1.910 118.696 120.570 0.060 0.000 2.846 218 I HA 0.776 4.945 4.170 -0.001 0.000 0.307 218 I C 0.167 176.323 176.117 0.065 0.000 1.053 218 I CA -0.609 60.722 61.300 0.051 0.000 1.050 218 I CB 2.251 40.267 38.000 0.027 0.000 1.239 218 I HN 0.669 nan 8.210 nan 0.000 0.439 219 T N 1.486 116.045 114.554 0.009 0.000 2.904 219 T HA 0.659 5.008 4.350 -0.001 0.000 0.290 219 T C 0.404 175.119 174.700 0.025 0.000 1.018 219 T CA -0.498 61.581 62.100 -0.036 0.000 1.075 219 T CB 1.236 69.954 68.868 -0.250 0.000 0.986 219 T HN 0.973 nan 8.240 nan 0.000 0.523 220 A N 3.737 126.622 122.820 0.109 0.000 2.522 220 A HA 0.444 4.763 4.320 -0.001 0.000 0.256 220 A C -2.067 175.593 177.584 0.127 0.000 1.086 220 A CA -1.112 50.989 52.037 0.107 0.000 0.763 220 A CB -1.049 18.086 19.000 0.224 0.000 1.024 220 A HN 0.719 nan 8.150 nan 0.000 0.502 221 P HA 0.067 nan 4.420 nan 0.000 0.267 221 P C 1.146 178.528 177.300 0.136 0.000 1.200 221 P CA -0.352 62.763 63.100 0.026 0.000 0.772 221 P CB 0.558 32.238 31.700 -0.033 0.000 0.855 222 V N 2.040 122.026 119.914 0.121 0.000 2.469 222 V HA -0.260 3.860 4.120 -0.001 0.000 0.251 222 V C 2.226 178.449 176.094 0.216 0.000 1.064 222 V CA 2.621 65.027 62.300 0.176 0.000 1.066 222 V CB -1.425 30.425 31.823 0.045 0.000 0.667 222 V HN 0.742 nan 8.190 nan 0.000 0.461 223 S N -0.096 115.658 115.700 0.090 0.000 2.469 223 S HA -0.101 4.368 4.470 -0.001 0.000 0.238 223 S C 1.749 176.338 174.600 -0.018 0.000 0.998 223 S CA 1.293 59.516 58.200 0.038 0.000 0.957 223 S CB -0.560 62.639 63.200 -0.001 0.000 0.764 223 S HN 0.591 nan 8.310 nan 0.000 0.514 224 L N -0.594 120.551 121.223 -0.130 0.000 2.492 224 L HA 0.301 4.640 4.340 -0.001 0.000 0.223 224 L C 0.217 176.857 176.870 -0.384 0.000 1.132 224 L CA 0.104 54.668 54.840 -0.459 0.000 0.850 224 L CB -0.301 41.068 42.059 -1.151 0.000 0.966 224 L HN 0.258 nan 8.230 nan 0.000 0.454 225 F N -0.487 119.449 119.950 -0.024 0.000 2.380 225 F HA 0.272 4.798 4.527 -0.001 0.000 0.321 225 F C 0.889 176.735 175.800 0.077 0.000 1.103 225 F CA -0.952 57.108 58.000 0.101 0.000 1.067 225 F CB 0.499 39.563 39.000 0.106 0.000 1.265 225 F HN -0.138 nan 8.300 nan 0.000 0.517 226 Q N 1.169 121.140 119.800 0.285 0.000 2.373 226 Q HA 0.025 4.364 4.340 -0.001 0.000 0.255 226 Q C 0.558 176.671 176.000 0.188 0.000 0.980 226 Q CA 0.006 55.922 55.803 0.189 0.000 0.882 226 Q CB 0.639 29.471 28.738 0.155 0.000 1.249 226 Q HN 0.599 nan 8.270 nan 0.000 0.438 227 D N 0.807 121.290 120.400 0.138 0.000 2.133 227 D HA -0.173 4.467 4.640 -0.001 0.000 0.195 227 D C 1.714 178.089 176.300 0.124 0.000 0.997 227 D CA 2.015 56.083 54.000 0.113 0.000 0.840 227 D CB -0.046 40.809 40.800 0.091 0.000 0.947 227 D HN 0.633 nan 8.370 nan 0.000 0.452 228 S N 0.221 116.003 115.700 0.138 0.000 2.399 228 S HA -0.203 4.266 4.470 -0.001 0.000 0.231 228 S C 1.875 176.601 174.600 0.211 0.000 1.022 228 S CA 0.867 59.166 58.200 0.166 0.000 0.983 228 S CB -0.441 62.843 63.200 0.140 0.000 0.803 228 S HN 0.329 nan 8.310 nan 0.000 0.480 229 Q N 0.944 120.855 119.800 0.184 0.000 2.172 229 Q HA 0.179 4.518 4.340 -0.001 0.000 0.200 229 Q C 2.389 178.485 176.000 0.159 0.000 0.964 229 Q CA 1.283 57.185 55.803 0.165 0.000 0.855 229 Q CB -0.339 28.507 28.738 0.180 0.000 0.918 229 Q HN 0.787 nan 8.270 nan 0.000 0.444 230 A N 0.314 123.221 122.820 0.144 0.000 2.095 230 A HA 0.089 4.408 4.320 -0.001 0.000 0.212 230 A C 0.956 178.618 177.584 0.129 0.000 1.162 230 A CA -0.192 51.900 52.037 0.092 0.000 0.753 230 A CB 0.248 19.279 19.000 0.050 0.000 0.840 230 A HN 0.191 nan 8.150 nan 0.000 0.468 231 V N 2.295 122.262 119.914 0.089 0.000 2.485 231 V HA 0.223 4.343 4.120 -0.001 0.000 0.287 231 V C 1.381 177.330 176.094 -0.242 0.000 1.022 231 V CA 1.395 63.614 62.300 -0.136 0.000 1.067 231 V CB 0.985 32.724 31.823 -0.139 0.000 0.967 231 V HN 0.623 nan 8.190 nan 0.000 0.479 232 T N 1.884 116.211 114.554 -0.378 0.000 3.003 232 T HA 0.114 4.463 4.350 -0.001 0.000 0.261 232 T C 1.196 175.679 174.700 -0.361 0.000 1.003 232 T CA 0.715 62.533 62.100 -0.469 0.000 0.917 232 T CB -0.327 68.316 68.868 -0.375 0.000 1.084 232 T HN 0.905 nan 8.240 nan 0.000 0.522 233 H N 0.222 119.153 119.070 -0.232 0.000 2.539 233 H HA 0.312 4.868 4.556 -0.001 0.000 0.267 233 H C -0.377 174.854 175.328 -0.162 0.000 0.982 233 H CA -0.744 55.203 56.048 -0.167 0.000 1.146 233 H CB -0.116 29.590 29.762 -0.094 0.000 1.382 233 H HN 0.141 nan 8.280 nan 0.000 0.577 234 N N 2.528 121.238 118.700 0.018 0.000 2.497 234 N HA 0.053 4.793 4.740 -0.001 0.000 0.271 234 N C -0.291 175.213 175.510 -0.010 0.000 1.142 234 N CA -0.086 52.979 53.050 0.024 0.000 0.965 234 N CB 1.266 39.789 38.487 0.060 0.000 1.077 234 N HN 0.151 nan 8.380 nan 0.000 0.462 235 K N 1.196 121.645 120.400 0.081 0.000 2.326 235 K HA 0.109 4.428 4.320 -0.001 0.000 0.275 235 K C 0.234 176.972 176.600 0.230 0.000 1.018 235 K CA -0.299 56.050 56.287 0.103 0.000 0.962 235 K CB 0.185 32.719 32.500 0.057 0.000 0.953 235 K HN 0.366 nan 8.250 nan 0.000 0.475 236 N N 1.339 120.186 118.700 0.244 0.000 2.402 236 N HA 0.082 4.821 4.740 -0.001 0.000 0.252 236 N C 0.562 176.115 175.510 0.071 0.000 1.118 236 N CA 0.096 53.265 53.050 0.198 0.000 0.945 236 N CB 0.760 39.359 38.487 0.187 0.000 1.147 236 N HN 0.663 nan 8.380 nan 0.000 0.495 237 G N 2.659 111.434 108.800 -0.041 0.000 2.880 237 G HA2 0.001 3.960 3.960 -0.001 0.000 0.209 237 G HA3 0.001 3.960 3.960 -0.001 0.000 0.209 237 G C 0.256 175.000 174.900 -0.260 0.000 1.157 237 G CA -0.192 44.810 45.100 -0.163 0.000 0.779 237 G HN 0.470 nan 8.290 nan 0.000 0.539 238 F N 1.407 121.269 119.950 -0.147 0.000 2.484 238 F HA 0.404 4.931 4.527 -0.001 0.000 0.360 238 F C 0.671 176.414 175.800 -0.095 0.000 1.101 238 F CA -0.002 57.905 58.000 -0.156 0.000 1.251 238 F CB 1.055 39.931 39.000 -0.207 0.000 1.132 238 F HN -0.245 nan 8.300 nan 0.000 0.570 239 K N 3.643 124.107 120.400 0.106 0.000 2.375 239 K HA 0.445 4.764 4.320 -0.001 0.000 0.249 239 K C -0.735 175.891 176.600 0.043 0.000 0.942 239 K CA -0.894 55.422 56.287 0.047 0.000 0.806 239 K CB 2.196 34.706 32.500 0.015 0.000 1.227 239 K HN 0.508 nan 8.250 nan 0.000 0.430 240 L N 1.125 122.356 121.223 0.014 0.000 2.559 240 L HA -0.020 4.319 4.340 -0.001 0.000 0.282 240 L C 1.464 178.338 176.870 0.007 0.000 1.232 240 L CA 1.243 56.079 54.840 -0.006 0.000 0.885 240 L CB -0.333 41.716 42.059 -0.017 0.000 1.131 240 L HN 1.077 nan 8.230 nan 0.000 0.498 241 G N 2.530 111.333 108.800 0.005 0.000 2.225 241 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.254 241 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.254 241 G C 0.364 175.303 174.900 0.065 0.000 0.988 241 G CA -0.096 45.020 45.100 0.027 0.000 0.625 241 G HN 0.496 nan 8.290 nan 0.000 0.527 242 M N 0.901 120.548 119.600 0.077 0.000 2.249 242 M HA 0.284 4.763 4.480 -0.001 0.000 0.340 242 M C 0.695 177.092 176.300 0.162 0.000 1.166 242 M CA 0.812 56.183 55.300 0.118 0.000 1.115 242 M CB 0.511 33.198 32.600 0.145 0.000 1.606 242 M HN 0.085 nan 8.290 nan 0.000 0.448 243 K N 3.796 124.318 120.400 0.204 0.000 2.156 243 K HA 0.841 5.160 4.320 -0.001 0.000 0.254 243 K C -0.947 175.811 176.600 0.264 0.000 0.950 243 K CA -0.687 55.785 56.287 0.308 0.000 0.849 243 K CB 1.701 34.502 32.500 0.502 0.000 1.100 243 K HN 0.594 nan 8.250 nan 0.000 0.434 244 L N -1.952 119.476 121.223 0.341 0.000 2.933 244 L HA 0.536 4.875 4.340 -0.001 0.000 0.271 244 L C -1.375 175.702 176.870 0.345 0.000 1.071 244 L CA -1.221 53.775 54.840 0.259 0.000 0.938 244 L CB 1.532 43.804 42.059 0.355 0.000 1.534 244 L HN 0.441 nan 8.230 nan 0.000 0.396 245 E N -0.625 119.721 120.200 0.244 0.000 2.195 245 E HA 0.790 5.139 4.350 -0.001 0.000 0.271 245 E C -0.669 176.044 176.600 0.188 0.000 0.923 245 E CA -0.812 55.761 56.400 0.289 0.000 0.790 245 E CB 2.266 32.190 29.700 0.374 0.000 1.155 245 E HN 0.958 nan 8.360 nan 0.000 0.402 246 G N 1.319 110.274 108.800 0.259 0.000 2.646 246 G HA2 0.439 4.399 3.960 -0.001 0.000 0.291 246 G HA3 0.439 4.399 3.960 -0.001 0.000 0.291 246 G C -1.079 173.990 174.900 0.282 0.000 1.445 246 G CA -0.882 44.342 45.100 0.206 0.000 0.814 246 G HN 0.424 nan 8.290 nan 0.000 0.495 247 I N 1.000 121.639 120.570 0.116 0.000 2.588 247 I HA 0.081 4.250 4.170 -0.001 0.000 0.283 247 I C 0.007 176.147 176.117 0.038 0.000 1.119 247 I CA -0.139 61.141 61.300 -0.034 0.000 1.419 247 I CB 1.047 38.957 38.000 -0.149 0.000 1.394 247 I HN 0.356 nan 8.210 nan 0.000 0.562 248 D N 8.797 129.291 120.400 0.157 0.000 2.339 248 D HA 0.118 4.757 4.640 -0.001 0.000 0.256 248 D C -1.760 174.474 176.300 -0.110 0.000 1.214 248 D CA -2.092 51.965 54.000 0.095 0.000 0.877 248 D CB 1.430 42.363 40.800 0.222 0.000 1.111 248 D HN 0.171 nan 8.370 nan 0.000 0.478 249 P HA -0.110 nan 4.420 nan 0.000 0.222 249 P C 1.023 178.227 177.300 -0.160 0.000 1.147 249 P CA 0.816 63.748 63.100 -0.280 0.000 0.790 249 P CB 0.329 31.773 31.700 -0.426 0.000 0.780 250 Q N -1.400 118.302 119.800 -0.164 0.000 2.311 250 Q HA -0.064 4.275 4.340 -0.001 0.000 0.203 250 Q C 0.152 175.897 176.000 -0.424 0.000 0.954 250 Q CA 1.232 56.898 55.803 -0.229 0.000 0.885 250 Q CB -0.437 28.186 28.738 -0.191 0.000 0.963 250 Q HN 0.528 nan 8.270 nan 0.000 0.471 251 H N -1.253 117.782 119.070 -0.060 0.000 2.538 251 H HA 0.211 4.766 4.556 -0.001 0.000 0.239 251 H C -1.941 173.415 175.328 0.047 0.000 1.401 251 H CA -1.474 54.576 56.048 0.005 0.000 1.499 251 H CB 1.205 30.986 29.762 0.031 0.000 1.624 251 H HN -0.045 nan 8.280 nan 0.000 0.524 252 P HA -0.141 nan 4.420 nan 0.000 0.228 252 P C 1.267 178.715 177.300 0.246 0.000 1.151 252 P CA 1.110 64.338 63.100 0.214 0.000 0.770 252 P CB 0.390 32.231 31.700 0.235 0.000 0.786 253 S N -3.118 112.660 115.700 0.130 0.000 2.548 253 S HA 0.173 4.643 4.470 -0.001 0.000 0.215 253 S C 0.783 175.395 174.600 0.020 0.000 0.976 253 S CA 0.037 58.291 58.200 0.091 0.000 0.908 253 S CB -0.537 62.700 63.200 0.062 0.000 0.781 253 S HN 0.013 nan 8.310 nan 0.000 0.519 254 M N 1.499 121.088 119.600 -0.019 0.000 2.404 254 M HA 0.494 4.973 4.480 -0.001 0.000 0.338 254 M C -1.606 174.602 176.300 -0.155 0.000 1.150 254 M CA -0.614 54.663 55.300 -0.038 0.000 1.016 254 M CB 1.695 34.337 32.600 0.069 0.000 1.672 254 M HN 0.131 nan 8.290 nan 0.000 0.448 255 Y N 1.684 121.995 120.300 0.018 0.000 2.393 255 Y HA 0.625 5.174 4.550 -0.002 0.000 0.341 255 Y C -0.919 174.869 175.900 -0.188 0.000 0.988 255 Y CA -0.473 57.681 58.100 0.091 0.000 1.078 255 Y CB 1.369 39.936 38.460 0.178 0.000 1.203 255 Y HN 0.473 nan 8.280 nan 0.000 0.453 256 F N 2.064 122.138 119.950 0.206 0.000 2.593 256 F HA 0.577 5.103 4.527 -0.001 0.000 0.320 256 F C -0.360 175.466 175.800 0.043 0.000 1.060 256 F CA -1.143 56.919 58.000 0.103 0.000 0.940 256 F CB 1.390 40.555 39.000 0.275 0.000 1.268 256 F HN 0.192 nan 8.300 nan 0.000 0.475 257 I N 3.397 124.036 120.570 0.115 0.000 2.471 257 I HA 0.222 4.392 4.170 -0.001 0.000 0.286 257 I C -0.695 175.505 176.117 0.138 0.000 1.079 257 I CA 0.185 61.529 61.300 0.073 0.000 1.398 257 I CB 0.310 38.149 38.000 -0.269 0.000 1.403 257 I HN 0.242 nan 8.210 nan 0.000 0.530 258 L N 5.728 127.038 121.223 0.144 0.000 2.354 258 L HA 0.621 4.960 4.340 -0.001 0.000 0.264 258 L C -0.375 176.556 176.870 0.101 0.000 1.008 258 L CA -0.638 54.205 54.840 0.005 0.000 0.819 258 L CB 2.270 44.231 42.059 -0.163 0.000 1.339 258 L HN 0.439 nan 8.230 nan 0.000 0.420 259 T N 0.584 115.174 114.554 0.061 0.000 2.863 259 T HA 0.376 4.726 4.350 -0.001 0.000 0.285 259 T C -0.288 174.385 174.700 -0.044 0.000 1.009 259 T CA -0.508 61.642 62.100 0.083 0.000 0.989 259 T CB 2.151 71.111 68.868 0.154 0.000 1.004 259 T HN 0.204 nan 8.240 nan 0.000 0.455 260 V N 3.149 123.031 119.914 -0.054 0.000 2.425 260 V HA 0.251 4.370 4.120 -0.001 0.000 0.276 260 V C 1.251 177.270 176.094 -0.126 0.000 1.017 260 V CA 0.167 62.386 62.300 -0.135 0.000 1.062 260 V CB -0.031 31.745 31.823 -0.077 0.000 0.997 260 V HN 1.154 nan 8.190 nan 0.000 0.476 261 A N 4.255 126.954 122.820 -0.202 0.000 2.044 261 A HA 0.270 4.589 4.320 -0.001 0.000 0.213 261 A C 0.811 178.278 177.584 -0.194 0.000 1.169 261 A CA 0.420 52.342 52.037 -0.191 0.000 0.724 261 A CB 0.239 19.109 19.000 -0.217 0.000 0.840 261 A HN 0.761 nan 8.150 nan 0.000 0.463 262 E N -1.210 118.837 120.200 -0.255 0.000 2.380 262 E HA 0.501 4.850 4.350 -0.001 0.000 0.281 262 E C -2.176 174.334 176.600 -0.151 0.000 0.999 262 E CA -0.457 55.832 56.400 -0.185 0.000 0.800 262 E CB 2.206 31.779 29.700 -0.211 0.000 1.228 262 E HN -0.027 nan 8.360 nan 0.000 0.436 263 V N 2.062 121.971 119.914 -0.009 0.000 2.656 263 V HA 0.501 4.620 4.120 -0.001 0.000 0.307 263 V C -0.860 175.316 176.094 0.137 0.000 1.051 263 V CA -0.766 61.573 62.300 0.065 0.000 0.893 263 V CB 1.606 33.451 31.823 0.037 0.000 0.999 263 V HN 0.799 nan 8.190 nan 0.000 0.426 264 C N 4.856 124.287 119.300 0.218 0.000 2.571 264 C HA 0.741 5.200 4.460 -0.001 0.000 0.343 264 C C 1.003 176.045 174.990 0.086 0.000 1.082 264 C CA 0.569 59.626 59.018 0.064 0.000 1.339 264 C CB -0.425 27.262 27.740 -0.088 0.000 1.893 264 C HN 1.632 nan 8.230 nan 0.000 0.445 265 G N 4.692 113.517 108.800 0.042 0.000 2.565 265 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.295 265 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.295 265 G C 0.158 175.138 174.900 0.133 0.000 1.165 265 G CA 1.077 46.212 45.100 0.057 0.000 0.977 265 G HN 1.225 nan 8.290 nan 0.000 0.546 266 Y N 4.022 124.285 120.300 -0.062 0.000 2.583 266 Y HA 0.544 5.093 4.550 -0.001 0.000 0.294 266 Y C 1.361 177.348 175.900 0.144 0.000 1.170 266 Y CA 0.051 58.142 58.100 -0.014 0.000 1.265 266 Y CB -0.028 38.331 38.460 -0.168 0.000 1.119 266 Y HN 0.394 nan 8.280 nan 0.000 0.522 267 R N 0.908 121.537 120.500 0.214 0.000 2.803 267 R HA 0.714 5.053 4.340 -0.001 0.000 0.276 267 R C -1.425 175.033 176.300 0.263 0.000 0.978 267 R CA -1.065 55.201 56.100 0.277 0.000 0.939 267 R CB 2.176 32.752 30.300 0.460 0.000 1.179 267 R HN 0.172 nan 8.270 nan 0.000 0.472 268 L N -1.420 119.889 121.223 0.144 0.000 2.409 268 L HA 0.696 5.035 4.340 -0.001 0.000 0.262 268 L C -0.649 175.928 176.870 -0.490 0.000 0.992 268 L CA -1.193 53.561 54.840 -0.144 0.000 0.817 268 L CB 2.199 44.040 42.059 -0.362 0.000 1.350 268 L HN 0.485 nan 8.230 nan 0.000 0.411 269 R N 2.373 122.288 120.500 -0.975 0.000 2.294 269 R HA 0.754 5.093 4.340 -0.001 0.000 0.319 269 R C -1.556 174.266 176.300 -0.797 0.000 0.984 269 R CA -0.483 54.840 56.100 -1.294 0.000 0.861 269 R CB 1.132 30.378 30.300 -1.757 0.000 1.104 269 R HN 0.784 nan 8.270 nan 0.000 0.451 270 L N 3.522 124.216 121.223 -0.883 0.000 2.325 270 L HA 0.437 4.776 4.340 -0.001 0.000 0.278 270 L C -0.497 176.033 176.870 -0.568 0.000 1.023 270 L CA -1.068 53.310 54.840 -0.769 0.000 0.811 270 L CB 1.712 43.111 42.059 -1.100 0.000 1.249 270 L HN 0.676 nan 8.230 nan 0.000 0.431 271 H N 1.738 120.567 119.070 -0.401 0.000 2.489 271 H HA 0.441 4.996 4.556 -0.001 0.000 0.343 271 H C -1.274 173.997 175.328 -0.096 0.000 1.086 271 H CA -0.571 55.381 56.048 -0.160 0.000 1.198 271 H CB 1.141 30.859 29.762 -0.074 0.000 1.490 271 H HN 0.283 nan 8.280 nan 0.000 0.504 272 F N 3.477 123.127 119.950 -0.501 0.000 2.438 272 F HA 0.111 4.637 4.527 -0.002 0.000 0.360 272 F C 0.341 176.010 175.800 -0.220 0.000 1.118 272 F CA -0.431 57.422 58.000 -0.244 0.000 1.164 272 F CB 0.166 39.032 39.000 -0.222 0.000 1.131 272 F HN 0.593 nan 8.300 nan 0.000 0.527 273 D N 2.441 122.947 120.400 0.176 0.000 2.531 273 D HA 0.292 4.932 4.640 -0.001 0.000 0.239 273 D C 1.147 177.549 176.300 0.171 0.000 1.144 273 D CA 1.637 55.782 54.000 0.243 0.000 0.869 273 D CB 0.729 41.678 40.800 0.249 0.000 1.160 273 D HN 0.810 nan 8.370 nan 0.000 0.484 274 G N 1.121 110.007 108.800 0.143 0.000 2.234 274 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.235 274 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.235 274 G C 0.026 174.771 174.900 -0.259 0.000 0.997 274 G CA -0.132 44.923 45.100 -0.075 0.000 0.623 274 G HN 0.453 nan 8.290 nan 0.000 0.514 275 Y N 0.957 121.307 120.300 0.083 0.000 2.545 275 Y HA 0.729 5.279 4.550 -0.001 0.000 0.324 275 Y C 1.177 177.159 175.900 0.137 0.000 1.220 275 Y CA -0.161 57.979 58.100 0.068 0.000 1.290 275 Y CB 1.079 39.527 38.460 -0.020 0.000 1.355 275 Y HN 0.148 nan 8.280 nan 0.000 0.516 276 S N 1.369 117.272 115.700 0.338 0.000 2.558 276 S HA -0.060 4.409 4.470 -0.001 0.000 0.288 276 S C 1.204 175.934 174.600 0.217 0.000 1.318 276 S CA -0.429 57.890 58.200 0.199 0.000 1.056 276 S CB 0.314 63.536 63.200 0.036 0.000 0.853 276 S HN 0.768 nan 8.310 nan 0.000 0.505 277 E N 3.016 123.351 120.200 0.225 0.000 2.409 277 E HA -0.121 4.228 4.350 -0.001 0.000 0.198 277 E C 1.993 178.641 176.600 0.079 0.000 1.024 277 E CA 1.163 57.707 56.400 0.239 0.000 0.861 277 E CB -1.237 28.545 29.700 0.136 0.000 0.788 277 E HN 0.783 nan 8.360 nan 0.000 0.521 278 C N 0.520 119.781 119.300 -0.067 0.000 2.449 278 C HA 0.083 4.542 4.460 -0.001 0.000 0.283 278 C C 1.923 176.791 174.990 -0.203 0.000 1.453 278 C CA 0.115 59.039 59.018 -0.156 0.000 1.779 278 C CB -1.434 26.171 27.740 -0.226 0.000 1.779 278 C HN 0.286 nan 8.230 nan 0.000 0.546 279 H N 0.318 119.444 119.070 0.093 0.000 2.539 279 H HA 0.218 4.774 4.556 -0.001 0.000 0.269 279 H C -0.173 175.350 175.328 0.326 0.000 0.980 279 H CA 0.264 56.376 56.048 0.108 0.000 1.152 279 H CB -0.385 29.302 29.762 -0.126 0.000 1.407 279 H HN 0.529 nan 8.280 nan 0.000 0.564 280 D N 1.445 122.023 120.400 0.298 0.000 2.449 280 D HA 0.117 4.757 4.640 -0.001 0.000 0.236 280 D C 0.402 176.835 176.300 0.221 0.000 1.149 280 D CA 0.521 54.626 54.000 0.176 0.000 0.878 280 D CB 0.451 41.252 40.800 0.002 0.000 1.198 280 D HN 0.209 nan 8.370 nan 0.000 0.446 281 F N -1.574 118.310 119.950 -0.110 0.000 2.662 281 F HA 0.686 5.213 4.527 -0.001 0.000 0.312 281 F C -1.489 174.188 175.800 -0.206 0.000 1.113 281 F CA -1.492 56.468 58.000 -0.066 0.000 0.951 281 F CB 0.875 39.893 39.000 0.030 0.000 1.344 281 F HN 0.157 nan 8.300 nan 0.000 0.462 282 W N 2.259 123.601 121.300 0.071 0.000 2.469 282 W HA 0.695 5.355 4.660 -0.002 0.000 0.320 282 W C -0.672 175.870 176.519 0.038 0.000 1.086 282 W CA -0.702 56.625 57.345 -0.030 0.000 1.211 282 W CB 1.887 31.370 29.460 0.038 0.000 1.298 282 W HN 0.566 nan 8.180 nan 0.000 0.525 283 V N -0.128 119.875 119.914 0.148 0.000 3.141 283 V HA 0.567 4.686 4.120 -0.001 0.000 0.312 283 V C -0.435 175.699 176.094 0.067 0.000 1.157 283 V CA -1.699 60.658 62.300 0.095 0.000 1.041 283 V CB 1.496 33.303 31.823 -0.026 0.000 1.071 283 V HN 0.605 nan 8.190 nan 0.000 0.441 284 N N 0.623 119.351 118.700 0.046 0.000 2.503 284 N HA 0.555 5.294 4.740 -0.001 0.000 0.267 284 N C 1.109 176.472 175.510 -0.245 0.000 1.214 284 N CA -0.015 53.032 53.050 -0.006 0.000 0.959 284 N CB 1.459 40.034 38.487 0.147 0.000 1.142 284 N HN 0.990 nan 8.380 nan 0.000 0.455 285 A N 1.327 123.826 122.820 -0.535 0.000 2.121 285 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 285 A C 1.123 178.512 177.584 -0.326 0.000 1.154 285 A CA 1.000 52.709 52.037 -0.548 0.000 0.679 285 A CB -0.480 18.110 19.000 -0.682 0.000 0.795 285 A HN 0.819 nan 8.150 nan 0.000 0.458 286 N N -0.174 118.381 118.700 -0.242 0.000 2.320 286 N HA 0.053 4.792 4.740 -0.001 0.000 0.237 286 N C 0.058 175.569 175.510 0.001 0.000 1.129 286 N CA 0.449 53.512 53.050 0.023 0.000 0.854 286 N CB -0.507 38.128 38.487 0.248 0.000 1.083 286 N HN 0.116 nan 8.380 nan 0.000 0.504 287 S N 1.958 117.610 115.700 -0.080 0.000 2.537 287 S HA 0.110 4.580 4.470 -0.001 0.000 0.286 287 S C -1.341 173.186 174.600 -0.121 0.000 1.299 287 S CA -0.850 57.293 58.200 -0.095 0.000 1.067 287 S CB 0.659 63.781 63.200 -0.130 0.000 0.864 287 S HN 0.239 nan 8.310 nan 0.000 0.494 288 P HA 0.176 nan 4.420 nan 0.000 0.253 288 P C -0.223 176.862 177.300 -0.359 0.000 1.260 288 P CA 0.233 63.224 63.100 -0.181 0.000 0.800 288 P CB 0.112 31.736 31.700 -0.127 0.000 1.162 289 D N 0.455 120.634 120.400 -0.367 0.000 2.368 289 D HA 0.167 4.806 4.640 -0.001 0.000 0.218 289 D C 0.969 177.006 176.300 -0.439 0.000 1.112 289 D CA 0.153 53.905 54.000 -0.414 0.000 0.834 289 D CB 0.830 41.460 40.800 -0.283 0.000 0.953 289 D HN 0.381 nan 8.370 nan 0.000 0.505 290 I N -2.389 117.829 120.570 -0.588 0.000 2.785 290 I HA 0.515 4.684 4.170 -0.001 0.000 0.302 290 I C -0.754 174.868 176.117 -0.824 0.000 1.069 290 I CA -0.766 60.273 61.300 -0.435 0.000 1.045 290 I CB 2.617 40.562 38.000 -0.092 0.000 1.236 290 I HN -0.250 nan 8.210 nan 0.000 0.429 291 H N 1.714 120.568 119.070 -0.360 0.000 3.012 291 H HA 0.469 5.024 4.556 -0.001 0.000 0.367 291 H C -2.815 171.806 175.328 -1.179 0.000 1.211 291 H CA -1.645 53.831 56.048 -0.953 0.000 1.139 291 H CB 2.397 31.288 29.762 -1.452 0.000 1.838 291 H HN 0.406 nan 8.280 nan 0.000 0.550 292 P HA 0.100 nan 4.420 nan 0.000 0.271 292 P C -0.243 176.837 177.300 -0.367 0.000 1.218 292 P CA -0.353 62.167 63.100 -0.966 0.000 0.780 292 P CB 0.351 31.670 31.700 -0.636 0.000 0.901 293 A N 2.286 124.837 122.820 -0.448 0.000 2.591 293 A HA 0.313 4.632 4.320 -0.001 0.000 0.244 293 A C 1.564 178.921 177.584 -0.378 0.000 1.031 293 A CA 1.150 52.701 52.037 -0.809 0.000 0.767 293 A CB -1.682 16.366 19.000 -1.588 0.000 0.942 293 A HN 0.915 nan 8.150 nan 0.000 0.514 294 G N 1.549 110.364 108.800 0.025 0.000 2.254 294 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.225 294 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.225 294 G C 0.923 175.885 174.900 0.104 0.000 1.003 294 G CA 0.919 46.094 45.100 0.124 0.000 0.622 294 G HN 1.486 nan 8.290 nan 0.000 0.507 295 W N 2.118 123.410 121.300 -0.014 0.000 2.321 295 W HA -0.044 4.615 4.660 -0.002 0.000 0.306 295 W C 2.344 178.827 176.519 -0.060 0.000 1.217 295 W CA 3.108 60.404 57.345 -0.082 0.000 1.257 295 W CB -0.549 28.826 29.460 -0.141 0.000 1.145 295 W HN 0.580 nan 8.180 nan 0.000 0.509 296 F N 1.897 121.887 119.950 0.067 0.000 2.126 296 F HA -0.215 4.311 4.527 -0.002 0.000 0.299 296 F C 2.124 177.800 175.800 -0.206 0.000 1.096 296 F CA 2.013 59.915 58.000 -0.164 0.000 1.255 296 F CB -1.401 37.653 39.000 0.090 0.000 0.997 296 F HN 0.196 nan 8.300 nan 0.000 0.479 297 E N 0.977 120.477 120.200 -1.167 0.000 2.285 297 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 297 E C 1.612 177.938 176.600 -0.457 0.000 0.997 297 E CA 0.844 56.725 56.400 -0.864 0.000 0.845 297 E CB -0.462 28.662 29.700 -0.959 0.000 0.782 297 E HN 0.538 nan 8.360 nan 0.000 0.491 298 K N 0.621 120.773 120.400 -0.412 0.000 2.400 298 K HA 0.032 4.351 4.320 -0.001 0.000 0.194 298 K C 1.264 177.665 176.600 -0.331 0.000 1.033 298 K CA 1.299 57.411 56.287 -0.290 0.000 1.021 298 K CB 0.545 32.919 32.500 -0.209 0.000 0.808 298 K HN 0.248 nan 8.250 nan 0.000 0.505 299 T N -4.446 109.818 114.554 -0.483 0.000 3.087 299 T HA 0.232 4.581 4.350 -0.001 0.000 0.283 299 T C 0.975 175.351 174.700 -0.540 0.000 0.956 299 T CA 0.131 61.927 62.100 -0.506 0.000 0.894 299 T CB 1.014 69.370 68.868 -0.854 0.000 1.160 299 T HN 0.159 nan 8.240 nan 0.000 0.532 300 G N 1.314 109.834 108.800 -0.466 0.000 2.149 300 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.235 300 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.235 300 G C -0.371 174.215 174.900 -0.523 0.000 1.018 300 G CA -0.094 44.749 45.100 -0.427 0.000 0.728 300 G HN 0.802 nan 8.290 nan 0.000 0.508 301 H N -0.054 118.877 119.070 -0.232 0.000 2.492 301 H HA 0.576 5.132 4.556 -0.001 0.000 0.345 301 H C 0.390 175.780 175.328 0.103 0.000 1.136 301 H CA -0.620 55.365 56.048 -0.106 0.000 1.202 301 H CB 1.132 30.646 29.762 -0.414 0.000 1.524 301 H HN 0.174 nan 8.280 nan 0.000 0.506 302 K N 2.017 122.570 120.400 0.255 0.000 2.249 302 K HA 0.246 4.565 4.320 -0.001 0.000 0.280 302 K C -0.900 175.772 176.600 0.121 0.000 1.033 302 K CA -0.710 55.685 56.287 0.181 0.000 0.946 302 K CB 1.284 33.845 32.500 0.101 0.000 1.005 302 K HN 0.178 nan 8.250 nan 0.000 0.469 303 L N 3.448 124.595 121.223 -0.126 0.000 2.305 303 L HA 0.138 4.477 4.340 -0.001 0.000 0.284 303 L C -0.638 175.955 176.870 -0.462 0.000 1.013 303 L CA -0.335 54.260 54.840 -0.409 0.000 0.819 303 L CB 1.446 42.837 42.059 -1.113 0.000 1.227 303 L HN 0.433 nan 8.230 nan 0.000 0.417 304 Q N 6.702 126.176 119.800 -0.543 0.000 2.297 304 Q HA 0.284 4.624 4.340 -0.001 0.000 0.267 304 Q C -2.222 173.470 176.000 -0.513 0.000 1.006 304 Q CA -1.604 53.851 55.803 -0.581 0.000 0.896 304 Q CB 0.425 28.534 28.738 -1.048 0.000 1.186 304 Q HN 0.458 nan 8.270 nan 0.000 0.392 305 P HA 0.201 nan 4.420 nan 0.000 0.274 305 P C -2.488 174.633 177.300 -0.299 0.000 1.256 305 P CA -1.513 61.251 63.100 -0.560 0.000 0.795 305 P CB -0.457 31.072 31.700 -0.285 0.000 1.038 306 P HA -0.022 nan 4.420 nan 0.000 0.264 306 P C 0.280 177.568 177.300 -0.020 0.000 1.179 306 P CA 0.425 63.431 63.100 -0.157 0.000 0.763 306 P CB 0.100 31.649 31.700 -0.251 0.000 0.806 307 K N 1.944 122.216 120.400 -0.213 0.000 2.511 307 K HA 0.011 4.330 4.320 -0.001 0.000 0.277 307 K C 1.355 177.922 176.600 -0.054 0.000 1.025 307 K CA 1.607 57.705 56.287 -0.315 0.000 1.112 307 K CB -0.581 31.422 32.500 -0.830 0.000 0.859 307 K HN 0.823 nan 8.250 nan 0.000 0.485 308 G N 3.222 112.020 108.800 -0.003 0.000 2.349 308 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.213 308 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.213 308 G C -0.338 174.555 174.900 -0.012 0.000 1.044 308 G CA -0.251 44.850 45.100 0.002 0.000 0.633 308 G HN 0.609 nan 8.290 nan 0.000 0.506 309 Y N 1.507 121.784 120.300 -0.038 0.000 2.336 309 Y HA 0.590 5.139 4.550 -0.001 0.000 0.331 309 Y C 0.834 176.720 175.900 -0.023 0.000 1.211 309 Y CA -0.046 58.044 58.100 -0.018 0.000 1.346 309 Y CB 0.866 39.312 38.460 -0.024 0.000 1.271 309 Y HN 0.032 nan 8.280 nan 0.000 0.538 310 K N 1.184 121.645 120.400 0.103 0.000 2.110 310 K HA 0.126 4.445 4.320 -0.001 0.000 0.263 310 K C 0.343 177.007 176.600 0.106 0.000 0.975 310 K CA -0.533 55.797 56.287 0.072 0.000 0.895 310 K CB 1.032 33.552 32.500 0.033 0.000 1.060 310 K HN 0.590 nan 8.250 nan 0.000 0.448 311 E N 1.962 122.196 120.200 0.057 0.000 2.461 311 E HA -0.098 4.251 4.350 -0.001 0.000 0.196 311 E C -0.468 176.186 176.600 0.090 0.000 1.129 311 E CA 0.565 56.993 56.400 0.048 0.000 0.902 311 E CB 0.283 29.975 29.700 -0.013 0.000 0.963 311 E HN 0.432 nan 8.360 nan 0.000 0.503 312 E N 0.092 120.350 120.200 0.096 0.000 2.995 312 E HA 0.049 4.398 4.350 -0.001 0.000 0.203 312 E C 0.203 176.867 176.600 0.106 0.000 0.980 312 E CA -0.014 56.445 56.400 0.099 0.000 1.172 312 E CB 0.762 30.502 29.700 0.067 0.000 1.088 312 E HN 0.203 nan 8.360 nan 0.000 0.463 313 E N 0.194 120.488 120.200 0.157 0.000 2.606 313 E HA 0.080 4.429 4.350 -0.001 0.000 0.224 313 E C -0.548 176.239 176.600 0.312 0.000 0.930 313 E CA -0.252 56.253 56.400 0.175 0.000 1.125 313 E CB 0.701 30.468 29.700 0.110 0.000 1.123 313 E HN 0.044 nan 8.360 nan 0.000 0.522 314 F N 2.366 122.401 119.950 0.141 0.000 2.410 314 F HA 0.347 4.873 4.527 -0.001 0.000 0.349 314 F C -0.268 175.527 175.800 -0.009 0.000 1.117 314 F CA -0.329 57.663 58.000 -0.014 0.000 1.104 314 F CB 1.096 39.916 39.000 -0.299 0.000 1.122 314 F HN -0.132 nan 8.300 nan 0.000 0.483 315 S N 4.329 119.527 115.700 -0.836 0.000 2.549 315 S HA 0.279 4.748 4.470 -0.001 0.000 0.280 315 S C 0.101 174.102 174.600 -0.999 0.000 1.109 315 S CA -0.866 56.934 58.200 -0.666 0.000 0.905 315 S CB 0.810 63.921 63.200 -0.149 0.000 1.081 315 S HN 0.894 nan 8.310 nan 0.000 0.477 316 W N 1.842 122.848 121.300 -0.490 0.000 2.358 316 W HA -0.105 4.554 4.660 -0.002 0.000 0.303 316 W C 2.977 179.468 176.519 -0.047 0.000 1.208 316 W CA 1.753 59.012 57.345 -0.143 0.000 1.274 316 W CB -0.185 29.376 29.460 0.167 0.000 1.138 316 W HN 0.952 nan 8.180 nan 0.000 0.515 317 S N -0.118 115.702 115.700 0.200 0.000 2.368 317 S HA -0.318 4.151 4.470 -0.001 0.000 0.225 317 S C 1.883 176.535 174.600 0.086 0.000 1.030 317 S CA 1.480 59.764 58.200 0.139 0.000 0.999 317 S CB -0.918 62.341 63.200 0.098 0.000 0.844 317 S HN 0.491 nan 8.310 nan 0.000 0.459 318 Q N -0.358 119.459 119.800 0.028 0.000 2.119 318 Q HA -0.188 4.151 4.340 -0.001 0.000 0.201 318 Q C 2.038 178.081 176.000 0.071 0.000 0.972 318 Q CA 1.351 57.174 55.803 0.034 0.000 0.847 318 Q CB -0.539 28.212 28.738 0.022 0.000 0.903 318 Q HN 0.700 nan 8.270 nan 0.000 0.433 319 Y N 1.460 121.680 120.300 -0.134 0.000 2.200 319 Y HA -0.121 4.429 4.550 -0.001 0.000 0.290 319 Y C 2.103 178.046 175.900 0.072 0.000 1.137 319 Y CA 1.446 59.498 58.100 -0.080 0.000 1.163 319 Y CB -0.297 37.997 38.460 -0.278 0.000 0.988 319 Y HN 0.076 nan 8.280 nan 0.000 0.518 320 L N -0.363 120.948 121.223 0.148 0.000 2.131 320 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 320 L C 2.664 179.544 176.870 0.017 0.000 1.092 320 L CA 1.596 56.491 54.840 0.093 0.000 0.759 320 L CB -0.562 41.618 42.059 0.203 0.000 0.903 320 L HN 0.117 nan 8.230 nan 0.000 0.435 321 R N -0.004 120.516 120.500 0.033 0.000 2.073 321 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 321 R C 2.526 178.824 176.300 -0.003 0.000 1.134 321 R CA 1.786 57.898 56.100 0.020 0.000 0.952 321 R CB -0.069 30.252 30.300 0.034 0.000 0.850 321 R HN 0.253 nan 8.270 nan 0.000 0.433 322 S N -0.439 115.254 115.700 -0.011 0.000 2.359 322 S HA -0.152 4.317 4.470 -0.001 0.000 0.224 322 S C 1.939 176.498 174.600 -0.068 0.000 1.035 322 S CA 1.913 60.104 58.200 -0.016 0.000 1.018 322 S CB -0.358 62.861 63.200 0.030 0.000 0.876 322 S HN 0.666 nan 8.310 nan 0.000 0.448 323 T N -1.326 113.128 114.554 -0.167 0.000 3.081 323 T HA 0.155 4.504 4.350 -0.001 0.000 0.255 323 T C 0.619 175.271 174.700 -0.080 0.000 1.113 323 T CA -0.060 61.938 62.100 -0.170 0.000 1.082 323 T CB -0.136 68.527 68.868 -0.342 0.000 0.939 323 T HN 0.123 nan 8.240 nan 0.000 0.506 324 R N 0.552 121.021 120.500 -0.051 0.000 3.641 324 R HA -0.101 4.238 4.340 -0.001 0.000 0.286 324 R C 0.278 176.576 176.300 -0.003 0.000 1.153 324 R CA 0.759 56.850 56.100 -0.015 0.000 0.775 324 R CB -2.771 27.524 30.300 -0.009 0.000 1.215 324 R HN 0.782 nan 8.270 nan 0.000 0.474 325 A N 0.529 123.348 122.820 -0.003 0.000 2.256 325 A HA 0.542 4.861 4.320 -0.001 0.000 0.318 325 A C 0.234 177.855 177.584 0.062 0.000 1.103 325 A CA -0.391 51.665 52.037 0.031 0.000 0.860 325 A CB 0.971 19.996 19.000 0.043 0.000 1.182 325 A HN 0.255 nan 8.150 nan 0.000 0.501 326 Q N 0.712 120.553 119.800 0.068 0.000 2.307 326 Q HA 0.572 4.911 4.340 -0.001 0.000 0.262 326 Q C -0.308 175.739 176.000 0.078 0.000 0.961 326 Q CA -0.750 55.089 55.803 0.061 0.000 0.882 326 Q CB 1.442 30.205 28.738 0.041 0.000 1.264 326 Q HN 0.978 nan 8.270 nan 0.000 0.446 327 A N 3.005 125.852 122.820 0.045 0.000 2.520 327 A HA 0.431 4.750 4.320 -0.001 0.000 0.245 327 A C 0.212 177.812 177.584 0.027 0.000 1.072 327 A CA 0.390 52.416 52.037 -0.019 0.000 0.761 327 A CB 0.033 18.930 19.000 -0.171 0.000 1.004 327 A HN 0.896 nan 8.150 nan 0.000 0.499 328 A N 4.962 127.843 122.820 0.102 0.000 2.566 328 A HA 0.443 4.762 4.320 -0.001 0.000 0.245 328 A C -2.030 175.613 177.584 0.099 0.000 1.056 328 A CA -0.639 51.464 52.037 0.110 0.000 0.757 328 A CB -0.721 18.457 19.000 0.297 0.000 0.979 328 A HN 0.664 nan 8.150 nan 0.000 0.508 329 P HA 0.094 nan 4.420 nan 0.000 0.269 329 P C 0.503 177.823 177.300 0.033 0.000 1.209 329 P CA -0.146 62.941 63.100 -0.022 0.000 0.776 329 P CB 0.530 32.191 31.700 -0.065 0.000 0.876 330 K N 1.457 121.926 120.400 0.115 0.000 2.103 330 K HA -0.204 4.115 4.320 -0.001 0.000 0.207 330 K C 1.907 178.636 176.600 0.215 0.000 1.048 330 K CA 1.427 57.827 56.287 0.189 0.000 0.930 330 K CB -0.458 32.125 32.500 0.139 0.000 0.716 330 K HN 0.708 nan 8.250 nan 0.000 0.444 331 H N 0.718 119.855 119.070 0.112 0.000 2.543 331 H HA -0.059 4.496 4.556 -0.001 0.000 0.286 331 H C 1.609 176.935 175.328 -0.004 0.000 1.037 331 H CA 0.773 56.858 56.048 0.062 0.000 1.250 331 H CB -0.351 29.421 29.762 0.017 0.000 1.373 331 H HN 0.185 nan 8.280 nan 0.000 0.580 332 L N -0.145 120.748 121.223 -0.549 0.000 2.376 332 L HA 0.064 4.403 4.340 -0.001 0.000 0.219 332 L C 0.200 176.801 176.870 -0.448 0.000 1.133 332 L CA 0.298 54.718 54.840 -0.701 0.000 0.816 332 L CB -0.193 41.004 42.059 -1.436 0.000 0.933 332 L HN 0.021 nan 8.230 nan 0.000 0.449 333 F N -0.876 119.024 119.950 -0.084 0.000 2.404 333 F HA 0.163 4.689 4.527 -0.001 0.000 0.354 333 F C 1.196 177.001 175.800 0.008 0.000 1.122 333 F CA -0.756 57.237 58.000 -0.012 0.000 1.080 333 F CB 1.172 40.147 39.000 -0.043 0.000 1.131 333 F HN -0.291 nan 8.300 nan 0.000 0.471 334 V N -0.403 119.606 119.914 0.158 0.000 2.809 334 V HA -0.038 4.081 4.120 -0.001 0.000 0.256 334 V C 0.674 176.838 176.094 0.118 0.000 1.080 334 V CA 1.161 63.537 62.300 0.126 0.000 1.102 334 V CB -0.199 31.683 31.823 0.098 0.000 0.705 334 V HN 0.607 nan 8.190 nan 0.000 0.475 335 S N 0.324 116.087 115.700 0.105 0.000 2.733 335 S HA 0.508 4.977 4.470 -0.001 0.000 0.307 335 S C -0.054 174.602 174.600 0.093 0.000 1.127 335 S CA -0.568 57.686 58.200 0.090 0.000 1.097 335 S CB 1.246 64.480 63.200 0.057 0.000 1.003 335 S HN 0.614 nan 8.310 nan 0.000 0.477 336 Q N 2.555 122.375 119.800 0.033 0.000 2.110 336 Q HA 0.301 4.640 4.340 -0.001 0.000 0.232 336 Q C -0.007 175.945 176.000 -0.079 0.000 0.810 336 Q CA -0.334 55.432 55.803 -0.062 0.000 1.083 336 Q CB 0.797 29.393 28.738 -0.237 0.000 1.193 336 Q HN 0.800 nan 8.270 nan 0.000 0.471 337 S N 0.161 115.936 115.700 0.125 0.000 3.587 337 S HA -0.215 4.254 4.470 -0.001 0.000 0.337 337 S C 0.202 174.861 174.600 0.099 0.000 1.119 337 S CA 1.156 59.439 58.200 0.138 0.000 0.976 337 S CB -1.565 61.747 63.200 0.188 0.000 0.922 337 S HN 0.681 nan 8.310 nan 0.000 0.503 338 H N -0.864 118.303 119.070 0.162 0.000 2.755 338 H HA 0.260 4.816 4.556 -0.001 0.000 0.273 338 H C 0.743 176.137 175.328 0.110 0.000 1.055 338 H CA 0.137 56.257 56.048 0.120 0.000 1.191 338 H CB 0.661 30.489 29.762 0.109 0.000 1.536 338 H HN 0.319 nan 8.280 nan 0.000 0.529 339 S N 1.660 117.490 115.700 0.217 0.000 2.646 339 S HA 0.219 4.688 4.470 -0.001 0.000 0.276 339 S C -2.322 172.370 174.600 0.153 0.000 1.222 339 S CA -1.364 56.937 58.200 0.168 0.000 1.014 339 S CB 1.119 64.409 63.200 0.149 0.000 0.991 339 S HN 0.047 nan 8.310 nan 0.000 0.533 340 P HA 0.162 nan 4.420 nan 0.000 0.264 340 P C -2.193 175.194 177.300 0.145 0.000 1.193 340 P CA -0.757 62.420 63.100 0.128 0.000 0.763 340 P CB -0.367 31.401 31.700 0.113 0.000 0.810 341 P HA 0.160 nan 4.420 nan 0.000 0.274 341 P C -2.529 174.885 177.300 0.190 0.000 1.260 341 P CA -1.516 61.689 63.100 0.175 0.000 0.793 341 P CB -0.795 31.003 31.700 0.163 0.000 1.048 342 P HA 0.182 nan 4.420 nan 0.000 0.279 342 P C -0.148 177.323 177.300 0.285 0.000 1.318 342 P CA -0.445 62.802 63.100 0.245 0.000 0.819 342 P CB -0.076 31.797 31.700 0.288 0.000 0.927 343 L N 3.917 125.305 121.223 0.276 0.000 2.628 343 L HA 0.151 4.491 4.340 -0.001 0.000 0.274 343 L C 1.616 178.641 176.870 0.260 0.000 1.209 343 L CA 2.154 57.176 54.840 0.303 0.000 0.930 343 L CB -1.015 41.252 42.059 0.347 0.000 1.183 343 L HN 0.841 nan 8.230 nan 0.000 0.492 344 G N 3.344 112.229 108.800 0.141 0.000 2.241 344 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.244 344 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.244 344 G C 0.247 174.840 174.900 -0.510 0.000 0.998 344 G CA 0.048 44.966 45.100 -0.304 0.000 0.621 344 G HN 0.441 nan 8.290 nan 0.000 0.519 345 F N 2.893 122.635 119.950 -0.346 0.000 2.350 345 F HA 0.550 5.077 4.527 -0.001 0.000 0.365 345 F C 0.725 176.353 175.800 -0.287 0.000 1.122 345 F CA -0.478 57.226 58.000 -0.493 0.000 1.139 345 F CB 1.166 39.611 39.000 -0.926 0.000 1.220 345 F HN 0.002 nan 8.300 nan 0.000 0.499 346 Q N 2.176 121.910 119.800 -0.109 0.000 2.257 346 Q HA 0.411 4.750 4.340 -0.001 0.000 0.262 346 Q C -0.371 175.609 176.000 -0.033 0.000 0.997 346 Q CA -1.153 54.627 55.803 -0.039 0.000 0.873 346 Q CB 2.911 31.623 28.738 -0.044 0.000 1.312 346 Q HN 0.292 nan 8.270 nan 0.000 0.450 347 V N 1.480 121.395 119.914 0.003 0.000 2.584 347 V HA 0.035 4.154 4.120 -0.001 0.000 0.303 347 V C 1.399 177.487 176.094 -0.010 0.000 1.035 347 V CA 2.221 64.525 62.300 0.006 0.000 1.172 347 V CB -0.095 31.736 31.823 0.013 0.000 0.896 347 V HN 1.160 nan 8.190 nan 0.000 0.486 348 G N 3.918 112.717 108.800 -0.003 0.000 2.258 348 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.233 348 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.233 348 G C 0.242 175.139 174.900 -0.006 0.000 1.006 348 G CA 0.151 45.251 45.100 0.000 0.000 0.620 348 G HN 0.552 nan 8.290 nan 0.000 0.511 349 M N 0.963 120.540 119.600 -0.038 0.000 2.245 349 M HA 0.349 4.828 4.480 -0.001 0.000 0.330 349 M C 0.655 176.938 176.300 -0.027 0.000 1.098 349 M CA 0.724 55.984 55.300 -0.067 0.000 1.172 349 M CB 0.538 33.046 32.600 -0.153 0.000 1.467 349 M HN 0.087 nan 8.290 nan 0.000 0.454 350 K N 3.013 123.395 120.400 -0.029 0.000 2.208 350 K HA 0.852 5.172 4.320 -0.001 0.000 0.247 350 K C -0.944 175.619 176.600 -0.061 0.000 0.953 350 K CA -0.750 55.566 56.287 0.049 0.000 0.837 350 K CB 2.102 34.742 32.500 0.233 0.000 1.131 350 K HN 0.661 nan 8.250 nan 0.000 0.431 351 L N -2.217 119.036 121.223 0.049 0.000 2.801 351 L HA 0.549 4.889 4.340 -0.001 0.000 0.264 351 L C -1.388 175.607 176.870 0.207 0.000 1.086 351 L CA -1.113 53.765 54.840 0.063 0.000 0.920 351 L CB 1.887 44.091 42.059 0.242 0.000 1.529 351 L HN 0.464 nan 8.230 nan 0.000 0.399 352 E N 0.736 121.055 120.200 0.198 0.000 2.151 352 E HA 0.721 5.071 4.350 -0.001 0.000 0.275 352 E C -0.911 175.809 176.600 0.200 0.000 0.936 352 E CA -0.770 55.800 56.400 0.284 0.000 0.777 352 E CB 2.083 31.988 29.700 0.342 0.000 1.108 352 E HN 0.755 nan 8.360 nan 0.000 0.401 353 A N 2.590 125.536 122.820 0.210 0.000 2.435 353 A HA 0.480 4.800 4.320 -0.001 0.000 0.304 353 A C -0.510 177.319 177.584 0.410 0.000 1.064 353 A CA -0.721 51.462 52.037 0.244 0.000 0.727 353 A CB 1.270 20.302 19.000 0.054 0.000 1.284 353 A HN 0.415 nan 8.150 nan 0.000 0.415 354 V N 2.395 122.546 119.914 0.395 0.000 2.529 354 V HA 0.057 4.176 4.120 -0.001 0.000 0.292 354 V C 0.323 176.626 176.094 0.349 0.000 1.028 354 V CA 0.051 62.543 62.300 0.319 0.000 1.074 354 V CB 0.837 32.841 31.823 0.302 0.000 0.958 354 V HN 0.883 nan 8.190 nan 0.000 0.481 355 D N 4.666 125.076 120.400 0.016 0.000 2.344 355 D HA 0.098 4.737 4.640 -0.001 0.000 0.253 355 D C 1.260 177.456 176.300 -0.172 0.000 1.255 355 D CA -0.061 53.737 54.000 -0.336 0.000 0.894 355 D CB 0.566 40.937 40.800 -0.716 0.000 1.067 355 D HN 0.433 nan 8.370 nan 0.000 0.492 356 R N 2.999 123.420 120.500 -0.133 0.000 2.285 356 R HA -0.013 4.327 4.340 -0.001 0.000 0.213 356 R C 1.635 177.830 176.300 -0.174 0.000 1.068 356 R CA 0.877 56.820 56.100 -0.261 0.000 1.004 356 R CB 0.059 30.043 30.300 -0.527 0.000 0.873 356 R HN 0.490 nan 8.270 nan 0.000 0.467 357 M N -0.200 119.328 119.600 -0.120 0.000 2.541 357 M HA 0.026 4.506 4.480 -0.001 0.000 0.252 357 M C -0.131 176.108 176.300 -0.103 0.000 1.125 357 M CA 0.783 56.032 55.300 -0.085 0.000 1.091 357 M CB 0.656 33.246 32.600 -0.017 0.000 1.420 357 M HN -0.021 nan 8.290 nan 0.000 0.486 358 N N 0.342 118.947 118.700 -0.159 0.000 2.726 358 N HA 0.205 4.944 4.740 -0.001 0.000 0.253 358 N C -2.367 173.057 175.510 -0.143 0.000 1.530 358 N CA -0.671 52.282 53.050 -0.162 0.000 0.772 358 N CB 0.993 39.339 38.487 -0.236 0.000 1.220 358 N HN 0.023 nan 8.380 nan 0.000 0.508 359 P HA -0.043 nan 4.420 nan 0.000 0.242 359 P C 1.130 178.417 177.300 -0.021 0.000 1.197 359 P CA 0.713 63.775 63.100 -0.065 0.000 0.765 359 P CB 0.185 31.845 31.700 -0.067 0.000 0.936 360 S N -1.197 114.481 115.700 -0.036 0.000 2.603 360 S HA 0.072 4.541 4.470 -0.001 0.000 0.220 360 S C 0.732 175.328 174.600 -0.007 0.000 0.967 360 S CA -0.142 58.051 58.200 -0.011 0.000 0.920 360 S CB -0.890 62.295 63.200 -0.024 0.000 0.773 360 S HN 0.066 nan 8.310 nan 0.000 0.529 361 L N 2.052 123.252 121.223 -0.038 0.000 2.296 361 L HA 0.593 4.932 4.340 -0.001 0.000 0.286 361 L C -0.881 175.999 176.870 0.016 0.000 1.023 361 L CA -0.888 53.923 54.840 -0.047 0.000 0.812 361 L CB 1.861 43.827 42.059 -0.155 0.000 1.223 361 L HN -0.034 nan 8.230 nan 0.000 0.421 362 V N 2.287 122.247 119.914 0.078 0.000 2.384 362 V HA 0.444 4.563 4.120 -0.001 0.000 0.287 362 V C -0.217 175.954 176.094 0.129 0.000 1.020 362 V CA -0.395 62.003 62.300 0.164 0.000 0.850 362 V CB 1.526 33.501 31.823 0.254 0.000 0.987 362 V HN 0.883 nan 8.190 nan 0.000 0.436 363 C N 3.532 122.943 119.300 0.184 0.000 2.779 363 C HA 0.598 5.058 4.460 -0.001 0.000 0.314 363 C C 0.210 175.293 174.990 0.155 0.000 1.231 363 C CA -1.080 58.016 59.018 0.128 0.000 1.652 363 C CB 1.770 29.633 27.740 0.205 0.000 2.198 363 C HN 0.579 nan 8.230 nan 0.000 0.483 364 V N 2.456 122.356 119.914 -0.024 0.000 2.493 364 V HA 0.426 4.545 4.120 -0.001 0.000 0.292 364 V C 0.632 176.774 176.094 0.081 0.000 1.016 364 V CA 0.887 63.175 62.300 -0.021 0.000 1.097 364 V CB -0.122 31.353 31.823 -0.579 0.000 0.947 364 V HN 1.113 nan 8.190 nan 0.000 0.479 365 A N 4.667 127.581 122.820 0.157 0.000 2.556 365 A HA 0.892 5.211 4.320 -0.001 0.000 0.294 365 A C -0.540 177.083 177.584 0.065 0.000 1.091 365 A CA -0.579 51.401 52.037 -0.095 0.000 0.704 365 A CB 2.144 20.859 19.000 -0.475 0.000 1.300 365 A HN 0.640 nan 8.150 nan 0.000 0.406 366 S N -0.490 115.211 115.700 0.002 0.000 2.542 366 S HA 0.566 5.036 4.470 -0.001 0.000 0.293 366 S C -0.694 173.922 174.600 0.026 0.000 1.089 366 S CA -0.528 57.719 58.200 0.078 0.000 0.961 366 S CB 1.771 65.065 63.200 0.157 0.000 1.062 366 S HN 0.763 nan 8.310 nan 0.000 0.483 367 V N 3.146 123.075 119.914 0.024 0.000 2.405 367 V HA 0.210 4.329 4.120 -0.001 0.000 0.264 367 V C 1.381 177.487 176.094 0.020 0.000 1.048 367 V CA 0.184 62.497 62.300 0.021 0.000 0.966 367 V CB 0.236 32.044 31.823 -0.025 0.000 1.015 367 V HN 1.155 nan 8.190 nan 0.000 0.477 368 T N -0.717 113.837 114.554 0.000 0.000 3.023 368 T HA 0.226 4.575 4.350 -0.001 0.000 0.253 368 T C 0.149 174.863 174.700 0.022 0.000 1.038 368 T CA -0.070 62.024 62.100 -0.010 0.000 0.962 368 T CB 0.325 69.155 68.868 -0.064 0.000 1.018 368 T HN 0.551 nan 8.240 nan 0.000 0.521 369 D N 0.036 120.463 120.400 0.046 0.000 2.769 369 D HA 0.469 5.109 4.640 -0.001 0.000 0.219 369 D C -1.825 174.644 176.300 0.282 0.000 1.245 369 D CA -0.401 53.715 54.000 0.193 0.000 0.801 369 D CB 2.496 43.439 40.800 0.238 0.000 1.598 369 D HN 0.015 nan 8.370 nan 0.000 0.485 370 V N 2.506 122.659 119.914 0.399 0.000 2.569 370 V HA 0.598 4.717 4.120 -0.001 0.000 0.301 370 V C -0.556 175.830 176.094 0.485 0.000 1.044 370 V CA -0.693 61.864 62.300 0.427 0.000 0.874 370 V CB 1.963 33.951 31.823 0.275 0.000 1.002 370 V HN 0.439 nan 8.190 nan 0.000 0.424 371 V N 4.127 124.354 119.914 0.521 0.000 2.488 371 V HA 0.478 4.597 4.120 -0.001 0.000 0.293 371 V C 0.125 176.393 176.094 0.290 0.000 1.027 371 V CA -0.457 62.089 62.300 0.410 0.000 0.862 371 V CB 1.111 33.163 31.823 0.381 0.000 1.008 371 V HN 1.013 nan 8.190 nan 0.000 0.428 372 D N 3.365 123.911 120.400 0.244 0.000 3.685 372 D HA -0.264 4.376 4.640 -0.001 0.000 0.152 372 D C 1.531 177.949 176.300 0.196 0.000 0.966 372 D CA 2.069 56.185 54.000 0.193 0.000 1.085 372 D CB -0.742 40.152 40.800 0.157 0.000 0.521 372 D HN 0.846 nan 8.370 nan 0.000 0.543 373 S N 0.863 116.661 115.700 0.163 0.000 2.605 373 S HA 0.266 4.735 4.470 -0.001 0.000 0.217 373 S C 0.769 175.465 174.600 0.159 0.000 0.958 373 S CA 0.172 58.467 58.200 0.158 0.000 0.919 373 S CB 0.481 63.753 63.200 0.120 0.000 0.780 373 S HN 0.294 nan 8.310 nan 0.000 0.507 374 R N 0.299 120.917 120.500 0.196 0.000 2.873 374 R HA 0.765 5.104 4.340 -0.001 0.000 0.264 374 R C -1.174 175.354 176.300 0.380 0.000 1.026 374 R CA -0.925 55.274 56.100 0.166 0.000 1.002 374 R CB 1.265 31.667 30.300 0.171 0.000 1.174 374 R HN 0.429 nan 8.270 nan 0.000 0.488 375 F N -0.965 119.154 119.950 0.282 0.000 2.631 375 F HA 0.521 5.047 4.527 -0.001 0.000 0.308 375 F C -1.566 174.116 175.800 -0.196 0.000 1.097 375 F CA -1.519 56.550 58.000 0.115 0.000 0.952 375 F CB 0.859 39.835 39.000 -0.040 0.000 1.307 375 F HN 0.204 nan 8.300 nan 0.000 0.450 376 L N 3.041 124.025 121.223 -0.400 0.000 2.276 376 L HA 0.686 5.025 4.340 -0.001 0.000 0.286 376 L C -0.945 175.734 176.870 -0.320 0.000 1.061 376 L CA -0.539 53.810 54.840 -0.818 0.000 0.807 376 L CB 1.332 42.675 42.059 -1.194 0.000 1.177 376 L HN 0.616 nan 8.230 nan 0.000 0.429 377 V N 5.272 124.938 119.914 -0.414 0.000 2.432 377 V HA 0.293 4.412 4.120 -0.001 0.000 0.275 377 V C -0.581 175.247 176.094 -0.443 0.000 1.043 377 V CA -0.495 61.548 62.300 -0.428 0.000 0.925 377 V CB 0.884 32.297 31.823 -0.682 0.000 0.985 377 V HN 0.856 nan 8.190 nan 0.000 0.466 378 H N 4.463 123.281 119.070 -0.420 0.000 2.538 378 H HA 0.554 5.109 4.556 -0.001 0.000 0.353 378 H C -1.230 173.888 175.328 -0.349 0.000 1.109 378 H CA -1.027 54.867 56.048 -0.256 0.000 1.192 378 H CB 1.257 30.968 29.762 -0.084 0.000 1.555 378 H HN 0.450 nan 8.280 nan 0.000 0.518 379 F N 3.297 122.878 119.950 -0.615 0.000 2.375 379 F HA 0.163 4.689 4.527 -0.002 0.000 0.362 379 F C 0.182 175.767 175.800 -0.358 0.000 1.129 379 F CA -0.729 57.058 58.000 -0.355 0.000 1.154 379 F CB 0.269 39.107 39.000 -0.270 0.000 1.205 379 F HN 0.555 nan 8.300 nan 0.000 0.513 380 D N 2.875 123.263 120.400 -0.019 0.000 2.586 380 D HA -0.113 4.526 4.640 -0.001 0.000 0.234 380 D C 0.942 177.315 176.300 0.122 0.000 1.132 380 D CA 1.007 55.084 54.000 0.128 0.000 0.860 380 D CB 0.050 40.986 40.800 0.228 0.000 1.159 380 D HN 0.577 nan 8.370 nan 0.000 0.490 381 N N 0.270 119.051 118.700 0.135 0.000 2.800 381 N HA -0.204 4.535 4.740 -0.001 0.000 0.250 381 N C -1.283 174.127 175.510 -0.166 0.000 1.078 381 N CA 0.753 53.798 53.050 -0.009 0.000 0.804 381 N CB -0.910 37.515 38.487 -0.104 0.000 1.135 381 N HN 0.523 nan 8.380 nan 0.000 0.565 382 W N 0.336 121.673 121.300 0.062 0.000 2.655 382 W HA 0.427 5.086 4.660 -0.002 0.000 0.358 382 W C 0.708 177.379 176.519 0.253 0.000 1.100 382 W CA -0.697 56.703 57.345 0.092 0.000 1.195 382 W CB 0.401 29.812 29.460 -0.082 0.000 1.403 382 W HN -0.035 nan 8.180 nan 0.000 0.589 383 D N 0.890 121.659 120.400 0.615 0.000 2.478 383 D HA -0.126 4.513 4.640 -0.001 0.000 0.234 383 D C 1.065 177.647 176.300 0.471 0.000 1.154 383 D CA 0.908 55.174 54.000 0.443 0.000 0.874 383 D CB 0.754 41.739 40.800 0.308 0.000 1.198 383 D HN 0.299 nan 8.370 nan 0.000 0.455 384 D N 1.267 121.879 120.400 0.353 0.000 2.350 384 D HA -0.120 4.519 4.640 -0.001 0.000 0.216 384 D C 1.630 178.054 176.300 0.206 0.000 0.968 384 D CA 1.033 55.231 54.000 0.329 0.000 0.894 384 D CB -0.090 40.839 40.800 0.215 0.000 0.909 384 D HN 0.579 nan 8.370 nan 0.000 0.520 385 T N -2.157 112.436 114.554 0.065 0.000 3.113 385 T HA -0.144 4.205 4.350 -0.001 0.000 0.263 385 T C 1.595 176.194 174.700 -0.168 0.000 1.143 385 T CA 0.443 62.452 62.100 -0.152 0.000 1.090 385 T CB -0.473 68.194 68.868 -0.334 0.000 0.922 385 T HN 0.144 nan 8.240 nan 0.000 0.521 386 Y N 1.492 121.836 120.300 0.074 0.000 2.546 386 Y HA 0.254 4.804 4.550 -0.001 0.000 0.287 386 Y C 0.688 176.733 175.900 0.241 0.000 1.158 386 Y CA -0.961 57.179 58.100 0.065 0.000 1.307 386 Y CB -0.297 38.119 38.460 -0.074 0.000 1.036 386 Y HN 0.230 nan 8.280 nan 0.000 0.532 387 D N 0.189 120.787 120.400 0.330 0.000 2.382 387 D HA 0.129 4.769 4.640 -0.001 0.000 0.240 387 D C -0.513 175.876 176.300 0.147 0.000 1.146 387 D CA 0.468 54.569 54.000 0.169 0.000 0.897 387 D CB 0.469 41.311 40.800 0.070 0.000 1.197 387 D HN 0.237 nan 8.370 nan 0.000 0.432 388 Y N -2.410 117.892 120.300 0.002 0.000 2.571 388 Y HA 0.545 5.094 4.550 -0.002 0.000 0.341 388 Y C -1.372 174.425 175.900 -0.172 0.000 1.076 388 Y CA -1.699 56.385 58.100 -0.027 0.000 1.029 388 Y CB 0.306 38.786 38.460 0.034 0.000 1.308 388 Y HN 0.255 nan 8.280 nan 0.000 0.461 389 W N 1.328 122.712 121.300 0.141 0.000 2.218 389 W HA 0.592 5.252 4.660 -0.001 0.000 0.326 389 W C -0.208 176.276 176.519 -0.058 0.000 1.276 389 W CA 0.146 57.486 57.345 -0.009 0.000 1.210 389 W CB 1.380 30.829 29.460 -0.017 0.000 1.143 389 W HN 0.795 nan 8.180 nan 0.000 0.563 390 C N 2.930 122.154 119.300 -0.126 0.000 3.291 390 C HA 0.481 4.940 4.460 -0.001 0.000 0.316 390 C C -0.802 173.722 174.990 -0.776 0.000 1.391 390 C CA -0.562 58.203 59.018 -0.420 0.000 1.394 390 C CB 1.409 28.683 27.740 -0.777 0.000 1.744 390 C HN 0.761 nan 8.230 nan 0.000 0.461 391 D N 1.074 121.135 120.400 -0.564 0.000 2.566 391 D HA 0.374 5.013 4.640 -0.001 0.000 0.254 391 D C -2.469 173.689 176.300 -0.237 0.000 1.090 391 D CA -1.018 52.723 54.000 -0.432 0.000 1.034 391 D CB 1.404 42.118 40.800 -0.143 0.000 1.434 391 D HN 0.103 nan 8.370 nan 0.000 0.509 392 P HA -0.128 nan 4.420 nan 0.000 0.220 392 P C 1.315 178.650 177.300 0.059 0.000 1.144 392 P CA 1.564 64.634 63.100 -0.050 0.000 0.800 392 P CB 0.055 31.829 31.700 0.124 0.000 0.772 393 S N -2.814 112.905 115.700 0.032 0.000 2.575 393 S HA 0.103 4.572 4.470 -0.001 0.000 0.215 393 S C 0.950 175.526 174.600 -0.040 0.000 0.966 393 S CA -0.377 57.842 58.200 0.032 0.000 0.911 393 S CB -0.852 62.373 63.200 0.041 0.000 0.780 393 S HN -0.013 nan 8.310 nan 0.000 0.514 394 S N 3.751 119.420 115.700 -0.051 0.000 2.546 394 S HA 0.162 4.632 4.470 -0.001 0.000 0.290 394 S C -1.151 173.312 174.600 -0.228 0.000 1.290 394 S CA -0.925 57.217 58.200 -0.096 0.000 1.069 394 S CB 0.715 63.924 63.200 0.016 0.000 0.846 394 S HN 0.368 nan 8.310 nan 0.000 0.495 395 P HA 0.012 nan 4.420 nan 0.000 0.242 395 P C -0.041 176.813 177.300 -0.743 0.000 1.197 395 P CA 0.718 63.396 63.100 -0.704 0.000 0.765 395 P CB -0.106 30.925 31.700 -1.114 0.000 0.936 396 Y N 0.596 120.785 120.300 -0.184 0.000 2.457 396 Y HA 0.274 4.823 4.550 -0.001 0.000 0.263 396 Y C 1.531 177.332 175.900 -0.164 0.000 1.164 396 Y CA -0.563 57.468 58.100 -0.114 0.000 1.274 396 Y CB -0.214 38.242 38.460 -0.006 0.000 1.097 396 Y HN -0.035 nan 8.280 nan 0.000 0.523 397 I N -2.974 117.437 120.570 -0.266 0.000 2.689 397 I HA 0.637 4.806 4.170 -0.001 0.000 0.299 397 I C -0.777 174.956 176.117 -0.640 0.000 1.059 397 I CA -0.906 60.309 61.300 -0.140 0.000 1.055 397 I CB 2.452 40.617 38.000 0.274 0.000 1.243 397 I HN -0.170 nan 8.210 nan 0.000 0.425 398 H N 1.835 120.801 119.070 -0.174 0.000 3.016 398 H HA 0.493 5.048 4.556 -0.001 0.000 0.362 398 H C -2.787 172.028 175.328 -0.854 0.000 1.233 398 H CA -1.675 53.945 56.048 -0.713 0.000 1.124 398 H CB 2.449 31.645 29.762 -0.944 0.000 1.850 398 H HN 0.392 nan 8.280 nan 0.000 0.549 399 P HA -0.002 nan 4.420 nan 0.000 0.272 399 P C 0.048 177.174 177.300 -0.290 0.000 1.223 399 P CA -0.448 62.209 63.100 -0.739 0.000 0.784 399 P CB 0.632 31.975 31.700 -0.595 0.000 0.923 400 V N 2.378 122.064 119.914 -0.381 0.000 2.644 400 V HA 0.088 4.207 4.120 -0.001 0.000 0.303 400 V C 1.781 177.693 176.094 -0.303 0.000 1.058 400 V CA 2.460 64.376 62.300 -0.638 0.000 1.228 400 V CB -0.994 30.209 31.823 -1.032 0.000 0.861 400 V HN 1.086 nan 8.190 nan 0.000 0.484 401 G N 4.256 113.008 108.800 -0.080 0.000 2.213 401 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.226 401 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.226 401 G C 0.516 175.479 174.900 0.106 0.000 0.992 401 G CA 0.557 45.692 45.100 0.059 0.000 0.632 401 G HN 0.870 nan 8.290 nan 0.000 0.511 402 W N 0.906 122.166 121.300 -0.067 0.000 2.317 402 W HA -0.140 4.522 4.660 0.002 0.000 0.318 402 W C 2.607 179.081 176.519 -0.075 0.000 1.227 402 W CA 2.915 60.202 57.345 -0.097 0.000 1.269 402 W CB -0.695 28.679 29.460 -0.143 0.000 1.155 402 W HN 0.367 nan 8.180 nan 0.000 0.484 403 C N 0.508 119.949 119.300 0.235 0.000 2.398 403 C HA -0.311 4.148 4.460 -0.001 0.000 0.276 403 C C 2.837 177.757 174.990 -0.116 0.000 1.222 403 C CA 1.955 60.981 59.018 0.014 0.000 1.746 403 C CB -1.612 26.250 27.740 0.203 0.000 2.039 403 C HN 0.662 nan 8.230 nan 0.000 0.470 404 Q N 1.129 120.926 119.800 -0.006 0.000 2.124 404 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 404 Q C 1.893 177.826 176.000 -0.113 0.000 0.977 404 Q CA 1.753 57.541 55.803 -0.025 0.000 0.850 404 Q CB -0.370 28.396 28.738 0.048 0.000 0.901 404 Q HN 0.579 nan 8.270 nan 0.000 0.429 405 K N -0.137 120.158 120.400 -0.175 0.000 2.211 405 K HA -0.084 4.235 4.320 -0.001 0.000 0.203 405 K C 1.844 178.251 176.600 -0.321 0.000 1.050 405 K CA 1.054 57.207 56.287 -0.223 0.000 0.945 405 K CB 0.114 32.486 32.500 -0.213 0.000 0.732 405 K HN 0.373 nan 8.250 nan 0.000 0.451 406 Q N -0.353 119.154 119.800 -0.489 0.000 2.360 406 Q HA 0.065 4.404 4.340 -0.001 0.000 0.202 406 Q C 0.771 176.590 176.000 -0.302 0.000 0.915 406 Q CA 0.478 55.977 55.803 -0.506 0.000 0.943 406 Q CB 0.698 28.889 28.738 -0.913 0.000 1.064 406 Q HN 0.468 nan 8.270 nan 0.000 0.511 407 G N 2.110 110.782 108.800 -0.213 0.000 2.356 407 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.296 407 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.296 407 G C -0.083 174.748 174.900 -0.117 0.000 1.022 407 G CA 0.461 45.482 45.100 -0.131 0.000 0.961 407 G HN 0.121 nan 8.290 nan 0.000 0.510 408 K N 0.232 120.552 120.400 -0.134 0.000 2.138 408 K HA 0.408 4.728 4.320 -0.001 0.000 0.263 408 K C -2.309 174.280 176.600 -0.018 0.000 0.965 408 K CA -1.901 54.343 56.287 -0.071 0.000 0.868 408 K CB 1.728 34.185 32.500 -0.071 0.000 1.083 408 K HN -0.023 nan 8.250 nan 0.000 0.443 409 P HA 0.021 nan 4.420 nan 0.000 0.267 409 P C -0.734 176.578 177.300 0.020 0.000 1.209 409 P CA -0.438 62.663 63.100 0.002 0.000 0.763 409 P CB 0.313 32.008 31.700 -0.008 0.000 0.816 410 L N 4.350 125.577 121.223 0.006 0.000 2.281 410 L HA 0.275 4.614 4.340 -0.001 0.000 0.285 410 L C -0.047 176.737 176.870 -0.143 0.000 1.074 410 L CA 0.415 55.240 54.840 -0.026 0.000 0.817 410 L CB 0.426 42.478 42.059 -0.011 0.000 1.168 410 L HN 0.271 nan 8.230 nan 0.000 0.434 411 T N 7.890 122.362 114.554 -0.137 0.000 2.737 411 T HA 0.343 4.692 4.350 -0.001 0.000 0.296 411 T C -2.345 172.149 174.700 -0.344 0.000 0.922 411 T CA -0.783 61.212 62.100 -0.175 0.000 1.079 411 T CB 0.502 69.304 68.868 -0.110 0.000 0.892 411 T HN 0.516 nan 8.240 nan 0.000 0.514 412 P HA 0.347 nan 4.420 nan 0.000 0.277 412 P C -2.748 174.272 177.300 -0.466 0.000 1.271 412 P CA -1.948 60.594 63.100 -0.931 0.000 0.795 412 P CB -0.308 30.802 31.700 -0.983 0.000 1.101 413 P HA -0.006 nan 4.420 nan 0.000 0.269 413 P C 0.087 177.305 177.300 -0.136 0.000 1.211 413 P CA 0.275 63.275 63.100 -0.166 0.000 0.781 413 P CB 0.037 31.673 31.700 -0.107 0.000 0.877 414 Q N 1.779 121.323 119.800 -0.428 0.000 2.269 414 Q HA -0.115 4.224 4.340 -0.001 0.000 0.300 414 Q C -0.028 175.768 176.000 -0.339 0.000 1.070 414 Q CA 0.508 55.863 55.803 -0.748 0.000 0.957 414 Q CB -0.456 27.270 28.738 -1.686 0.000 1.131 414 Q HN 0.407 nan 8.270 nan 0.000 0.377 415 D N 2.705 122.981 120.400 -0.207 0.000 2.772 415 D HA -0.268 4.371 4.640 -0.001 0.000 0.233 415 D C -1.424 174.857 176.300 -0.033 0.000 1.143 415 D CA 0.662 54.597 54.000 -0.108 0.000 0.700 415 D CB -1.371 39.342 40.800 -0.145 0.000 1.076 415 D HN 0.577 nan 8.370 nan 0.000 0.430 416 Y N 0.148 120.383 120.300 -0.109 0.000 2.620 416 Y HA 0.323 4.872 4.550 -0.002 0.000 0.330 416 Y C -1.846 174.042 175.900 -0.020 0.000 1.186 416 Y CA -1.561 56.508 58.100 -0.052 0.000 1.467 416 Y CB 0.614 39.037 38.460 -0.061 0.000 1.262 416 Y HN 0.009 nan 8.280 nan 0.000 0.550 417 P HA 0.082 nan 4.420 nan 0.000 0.276 417 P C -0.931 176.257 177.300 -0.186 0.000 1.253 417 P CA 0.130 63.068 63.100 -0.270 0.000 0.766 417 P CB 0.527 32.062 31.700 -0.275 0.000 0.845 418 D N 4.023 124.402 120.400 -0.035 0.000 3.437 418 D HA -0.109 4.531 4.640 -0.001 0.000 0.243 418 D C -1.681 174.732 176.300 0.188 0.000 1.104 418 D CA 0.047 54.076 54.000 0.048 0.000 1.009 418 D CB -0.404 40.411 40.800 0.026 0.000 0.937 418 D HN 0.229 nan 8.370 nan 0.000 0.417 419 P HA 0.019 nan 4.420 nan 0.000 0.240 419 P C 0.952 178.344 177.300 0.153 0.000 1.190 419 P CA 0.360 63.603 63.100 0.237 0.000 0.781 419 P CB 0.305 32.073 31.700 0.113 0.000 0.931 420 D N 0.210 120.675 120.400 0.108 0.000 2.097 420 D HA -0.099 4.541 4.640 -0.001 0.000 0.197 420 D C 0.826 177.180 176.300 0.089 0.000 0.984 420 D CA 1.026 55.070 54.000 0.073 0.000 0.826 420 D CB -0.940 39.889 40.800 0.048 0.000 0.973 420 D HN 0.125 nan 8.370 nan 0.000 0.460 421 N N 0.243 119.004 118.700 0.102 0.000 2.471 421 N HA 0.029 4.768 4.740 -0.001 0.000 0.205 421 N C -0.291 175.281 175.510 0.104 0.000 1.251 421 N CA -0.215 52.888 53.050 0.088 0.000 0.843 421 N CB -0.705 37.819 38.487 0.062 0.000 1.044 421 N HN 0.127 nan 8.380 nan 0.000 0.461 422 F N 1.137 121.085 119.950 -0.003 0.000 2.578 422 F HA 0.104 4.630 4.527 -0.002 0.000 0.376 422 F C 0.432 176.150 175.800 -0.137 0.000 1.085 422 F CA -0.490 57.429 58.000 -0.135 0.000 1.260 422 F CB 0.383 39.143 39.000 -0.400 0.000 1.095 422 F HN 0.045 nan 8.300 nan 0.000 0.573 423 C N 7.471 126.213 119.300 -0.930 0.000 2.516 423 C HA 0.275 4.734 4.460 -0.001 0.000 0.338 423 C C 0.822 175.390 174.990 -0.702 0.000 1.132 423 C CA -1.123 57.589 59.018 -0.509 0.000 1.310 423 C CB -0.430 27.188 27.740 -0.203 0.000 1.898 423 C HN 1.148 nan 8.230 nan 0.000 0.452 424 W N 2.019 123.103 121.300 -0.360 0.000 2.355 424 W HA -0.059 4.599 4.660 -0.003 0.000 0.309 424 W C 2.339 178.818 176.519 -0.066 0.000 1.206 424 W CA 1.826 59.095 57.345 -0.126 0.000 1.284 424 W CB 0.120 29.628 29.460 0.080 0.000 1.145 424 W HN 0.855 nan 8.180 nan 0.000 0.502 425 E N 0.869 121.190 120.200 0.203 0.000 2.070 425 E HA -0.337 4.012 4.350 -0.001 0.000 0.197 425 E C 2.028 178.672 176.600 0.073 0.000 1.004 425 E CA 1.908 58.378 56.400 0.116 0.000 0.805 425 E CB -0.152 29.589 29.700 0.067 0.000 0.744 425 E HN 0.093 nan 8.360 nan 0.000 0.451 426 K N -0.152 120.259 120.400 0.019 0.000 2.057 426 K HA -0.213 4.107 4.320 -0.001 0.000 0.207 426 K C 2.139 178.778 176.600 0.066 0.000 1.049 426 K CA 1.474 57.771 56.287 0.017 0.000 0.931 426 K CB -0.696 31.795 32.500 -0.014 0.000 0.714 426 K HN 0.142 nan 8.250 nan 0.000 0.440 427 Y N 1.055 121.280 120.300 -0.126 0.000 2.181 427 Y HA -0.129 4.420 4.550 -0.002 0.000 0.288 427 Y C 1.582 177.548 175.900 0.111 0.000 1.146 427 Y CA 1.707 59.785 58.100 -0.038 0.000 1.164 427 Y CB -0.181 38.129 38.460 -0.250 0.000 0.982 427 Y HN 0.045 nan 8.280 nan 0.000 0.515 428 L N -0.126 121.180 121.223 0.139 0.000 2.046 428 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 428 L C 2.568 179.426 176.870 -0.019 0.000 1.077 428 L CA 1.883 56.758 54.840 0.059 0.000 0.747 428 L CB -0.628 41.515 42.059 0.140 0.000 0.896 428 L HN 0.256 nan 8.230 nan 0.000 0.432 429 E N 0.475 120.680 120.200 0.009 0.000 2.058 429 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 429 E C 2.054 178.642 176.600 -0.022 0.000 0.997 429 E CA 1.698 58.097 56.400 -0.002 0.000 0.801 429 E CB 0.033 29.740 29.700 0.012 0.000 0.746 429 E HN 0.603 nan 8.360 nan 0.000 0.450 430 E N -0.215 119.971 120.200 -0.024 0.000 2.208 430 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 430 E C 1.713 178.274 176.600 -0.065 0.000 0.988 430 E CA 1.601 57.988 56.400 -0.021 0.000 0.828 430 E CB -0.252 29.468 29.700 0.034 0.000 0.763 430 E HN 0.244 nan 8.360 nan 0.000 0.478 431 T N -2.748 111.713 114.554 -0.155 0.000 3.107 431 T HA 0.315 4.664 4.350 -0.001 0.000 0.249 431 T C 1.380 176.024 174.700 -0.092 0.000 1.096 431 T CA 0.244 62.245 62.100 -0.164 0.000 1.012 431 T CB 0.175 68.837 68.868 -0.345 0.000 0.977 431 T HN 0.371 nan 8.240 nan 0.000 0.527 432 G N 1.094 109.855 108.800 -0.065 0.000 2.305 432 G HA2 0.027 3.987 3.960 -0.001 0.000 0.287 432 G HA3 0.027 3.987 3.960 -0.001 0.000 0.287 432 G C 0.154 175.032 174.900 -0.038 0.000 1.036 432 G CA 0.013 45.090 45.100 -0.039 0.000 0.887 432 G HN 1.206 nan 8.290 nan 0.000 0.505 433 A N -0.809 121.984 122.820 -0.045 0.000 2.354 433 A HA 0.944 5.263 4.320 -0.001 0.000 0.321 433 A C 0.330 177.901 177.584 -0.022 0.000 1.125 433 A CA 0.261 52.280 52.037 -0.031 0.000 0.799 433 A CB 1.563 20.548 19.000 -0.026 0.000 1.293 433 A HN 0.939 nan 8.150 nan 0.000 0.452 434 S N -0.090 115.589 115.700 -0.035 0.000 2.578 434 S HA 0.690 5.159 4.470 -0.001 0.000 0.301 434 S C 0.193 174.737 174.600 -0.094 0.000 1.091 434 S CA -0.155 58.010 58.200 -0.059 0.000 1.032 434 S CB 1.671 64.829 63.200 -0.071 0.000 1.064 434 S HN 1.314 nan 8.310 nan 0.000 0.508 435 A N 1.710 124.444 122.820 -0.142 0.000 2.401 435 A HA 0.481 4.800 4.320 -0.001 0.000 0.259 435 A C 0.137 177.578 177.584 -0.239 0.000 1.103 435 A CA -0.478 51.425 52.037 -0.224 0.000 0.789 435 A CB -0.125 18.705 19.000 -0.283 0.000 1.035 435 A HN 0.675 nan 8.150 nan 0.000 0.491 436 V N 5.367 125.114 119.914 -0.277 0.000 2.584 436 V HA 0.055 4.175 4.120 -0.001 0.000 0.303 436 V C -1.517 174.338 176.094 -0.398 0.000 1.035 436 V CA -0.448 61.571 62.300 -0.469 0.000 1.172 436 V CB -0.120 31.292 31.823 -0.685 0.000 0.896 436 V HN 0.864 nan 8.190 nan 0.000 0.486 437 P HA 0.117 nan 4.420 nan 0.000 0.271 437 P C 0.890 177.881 177.300 -0.515 0.000 1.218 437 P CA -0.110 62.640 63.100 -0.583 0.000 0.780 437 P CB 0.739 31.930 31.700 -0.849 0.000 0.901 438 T N 1.260 115.675 114.554 -0.232 0.000 2.759 438 T HA -0.129 4.220 4.350 -0.001 0.000 0.269 438 T C 1.455 176.200 174.700 0.074 0.000 1.042 438 T CA 1.514 63.606 62.100 -0.014 0.000 1.140 438 T CB -0.526 68.344 68.868 0.003 0.000 0.864 438 T HN 0.647 nan 8.240 nan 0.000 0.455 439 W N 1.485 122.840 121.300 0.092 0.000 2.525 439 W HA 0.238 4.896 4.660 -0.003 0.000 0.259 439 W C 1.945 178.506 176.519 0.070 0.000 1.253 439 W CA 0.394 57.785 57.345 0.077 0.000 1.262 439 W CB -0.724 28.757 29.460 0.035 0.000 1.122 439 W HN 0.228 nan 8.180 nan 0.000 0.607 440 A N 0.782 123.302 122.820 -0.501 0.000 2.066 440 A HA 0.047 4.366 4.320 -0.001 0.000 0.218 440 A C 0.341 177.872 177.584 -0.088 0.000 1.157 440 A CA 0.280 52.022 52.037 -0.491 0.000 0.670 440 A CB -1.009 17.214 19.000 -1.294 0.000 0.804 440 A HN 0.179 nan 8.150 nan 0.000 0.453 441 F N 1.432 121.402 119.950 0.033 0.000 2.421 441 F HA 0.336 4.863 4.527 0.000 0.000 0.358 441 F C 0.437 176.321 175.800 0.139 0.000 1.115 441 F CA -0.223 57.866 58.000 0.148 0.000 1.160 441 F CB 0.997 40.032 39.000 0.058 0.000 1.123 441 F HN -0.117 nan 8.300 nan 0.000 0.508 442 K N 3.193 123.760 120.400 0.278 0.000 2.164 442 K HA 0.412 4.731 4.320 -0.001 0.000 0.258 442 K C -0.691 176.001 176.600 0.153 0.000 0.951 442 K CA -0.902 55.505 56.287 0.200 0.000 0.844 442 K CB 2.140 34.740 32.500 0.167 0.000 1.099 442 K HN 0.463 nan 8.250 nan 0.000 0.435 443 V N 0.730 120.726 119.914 0.136 0.000 2.421 443 V HA 0.184 4.303 4.120 -0.001 0.000 0.271 443 V C 0.457 176.607 176.094 0.093 0.000 1.031 443 V CA -0.504 61.862 62.300 0.109 0.000 1.032 443 V CB -0.032 31.857 31.823 0.111 0.000 1.009 443 V HN 0.698 nan 8.190 nan 0.000 0.477 444 R N 7.675 128.215 120.500 0.066 0.000 2.267 444 R HA 0.435 4.774 4.340 -0.001 0.000 0.319 444 R C -2.221 174.181 176.300 0.170 0.000 1.067 444 R CA -1.484 54.666 56.100 0.083 0.000 0.936 444 R CB 0.888 31.191 30.300 0.005 0.000 1.006 444 R HN 0.744 nan 8.270 nan 0.000 0.452 445 P HA 0.203 nan 4.420 nan 0.000 0.274 445 P C -2.579 174.793 177.300 0.120 0.000 1.231 445 P CA -1.388 61.780 63.100 0.114 0.000 0.790 445 P CB 0.153 31.895 31.700 0.070 0.000 0.951 446 P HA -0.037 nan 4.420 nan 0.000 0.266 446 P C 0.038 177.277 177.300 -0.102 0.000 1.186 446 P CA 0.547 63.517 63.100 -0.217 0.000 0.767 446 P CB -0.095 31.437 31.700 -0.281 0.000 0.820 447 H N -1.187 117.893 119.070 0.017 0.000 2.671 447 H HA 0.322 4.877 4.556 -0.001 0.000 0.372 447 H C 0.285 175.636 175.328 0.039 0.000 1.227 447 H CA -0.324 55.772 56.048 0.080 0.000 1.426 447 H CB 0.129 30.016 29.762 0.208 0.000 1.480 447 H HN 0.139 nan 8.280 nan 0.000 0.611 448 S N 0.588 116.413 115.700 0.210 0.000 2.568 448 S HA 0.175 4.644 4.470 -0.001 0.000 0.232 448 S C -0.462 174.171 174.600 0.055 0.000 0.975 448 S CA -0.554 57.678 58.200 0.055 0.000 0.949 448 S CB -0.451 62.706 63.200 -0.071 0.000 0.829 448 S HN 0.410 nan 8.310 nan 0.000 0.479 449 F N 2.098 122.175 119.950 0.212 0.000 2.518 449 F HA 0.284 4.810 4.527 -0.002 0.000 0.359 449 F C 0.414 176.262 175.800 0.080 0.000 1.118 449 F CA -0.101 57.913 58.000 0.023 0.000 1.287 449 F CB 0.333 39.209 39.000 -0.207 0.000 1.132 449 F HN -0.001 nan 8.300 nan 0.000 0.587 450 L N 2.813 124.152 121.223 0.193 0.000 2.341 450 L HA 0.493 4.832 4.340 -0.001 0.000 0.267 450 L C -0.557 176.377 176.870 0.106 0.000 1.009 450 L CA -1.427 53.488 54.840 0.125 0.000 0.819 450 L CB 1.706 43.804 42.059 0.064 0.000 1.323 450 L HN 0.194 nan 8.230 nan 0.000 0.425 451 V N 2.742 122.700 119.914 0.073 0.000 2.814 451 V HA -0.076 4.043 4.120 -0.001 0.000 0.307 451 V C 0.687 176.812 176.094 0.052 0.000 1.089 451 V CA 0.806 63.132 62.300 0.044 0.000 1.212 451 V CB 0.281 32.118 31.823 0.024 0.000 0.912 451 V HN 1.023 nan 8.190 nan 0.000 0.497 452 N N 0.880 119.613 118.700 0.055 0.000 2.980 452 N HA -0.183 4.557 4.740 -0.001 0.000 0.219 452 N C 0.058 175.631 175.510 0.104 0.000 0.883 452 N CA 1.181 54.278 53.050 0.077 0.000 1.018 452 N CB -1.047 37.476 38.487 0.060 0.000 1.041 452 N HN 0.681 nan 8.380 nan 0.000 0.592 453 M N 1.377 121.043 119.600 0.110 0.000 2.249 453 M HA 0.064 4.543 4.480 -0.001 0.000 0.340 453 M C 0.726 177.135 176.300 0.183 0.000 1.166 453 M CA 0.971 56.354 55.300 0.137 0.000 1.115 453 M CB 0.581 33.273 32.600 0.154 0.000 1.606 453 M HN -0.094 nan 8.290 nan 0.000 0.448 454 K N 3.631 124.157 120.400 0.209 0.000 2.123 454 K HA 0.874 5.193 4.320 -0.001 0.000 0.248 454 K C -0.637 176.107 176.600 0.241 0.000 0.969 454 K CA -0.721 55.749 56.287 0.306 0.000 0.882 454 K CB 1.703 34.516 32.500 0.520 0.000 1.080 454 K HN 0.666 nan 8.250 nan 0.000 0.441 455 L N -2.675 118.753 121.223 0.342 0.000 2.910 455 L HA 0.522 4.861 4.340 -0.001 0.000 0.271 455 L C -1.573 175.537 176.870 0.401 0.000 1.056 455 L CA -1.191 53.813 54.840 0.273 0.000 1.006 455 L CB 1.549 43.826 42.059 0.364 0.000 1.589 455 L HN 0.463 nan 8.230 nan 0.000 0.365 456 E N 0.203 120.577 120.200 0.291 0.000 2.222 456 E HA 0.793 5.142 4.350 -0.001 0.000 0.267 456 E C -1.173 175.531 176.600 0.174 0.000 0.884 456 E CA -0.877 55.700 56.400 0.295 0.000 0.764 456 E CB 2.377 32.270 29.700 0.321 0.000 1.169 456 E HN 0.808 nan 8.360 nan 0.000 0.413 457 A N 2.026 124.972 122.820 0.210 0.000 2.486 457 A HA 0.480 4.800 4.320 -0.001 0.000 0.300 457 A C -0.691 177.016 177.584 0.206 0.000 1.048 457 A CA -0.697 51.450 52.037 0.183 0.000 0.696 457 A CB 1.249 20.365 19.000 0.194 0.000 1.278 457 A HN 0.384 nan 8.150 nan 0.000 0.405 458 V N 2.425 122.399 119.914 0.100 0.000 2.599 458 V HA 0.031 4.150 4.120 -0.001 0.000 0.300 458 V C 0.501 176.637 176.094 0.071 0.000 1.034 458 V CA 0.108 62.414 62.300 0.010 0.000 1.115 458 V CB 0.730 32.540 31.823 -0.023 0.000 0.934 458 V HN 0.881 nan 8.190 nan 0.000 0.485 459 D N 4.450 124.760 120.400 -0.149 0.000 2.358 459 D HA 0.070 4.709 4.640 -0.001 0.000 0.258 459 D C 1.280 177.453 176.300 -0.212 0.000 1.223 459 D CA 0.079 53.914 54.000 -0.274 0.000 0.886 459 D CB 0.649 41.109 40.800 -0.566 0.000 1.120 459 D HN 0.431 nan 8.370 nan 0.000 0.482 460 R N 2.862 123.210 120.500 -0.253 0.000 2.189 460 R HA -0.037 4.302 4.340 -0.001 0.000 0.223 460 R C 1.625 177.801 176.300 -0.206 0.000 1.092 460 R CA 0.782 56.695 56.100 -0.311 0.000 0.989 460 R CB 0.271 30.216 30.300 -0.592 0.000 0.876 460 R HN 0.393 nan 8.270 nan 0.000 0.457 461 R N -0.353 120.024 120.500 -0.204 0.000 2.276 461 R HA 0.069 4.408 4.340 -0.001 0.000 0.196 461 R C 0.371 176.582 176.300 -0.148 0.000 0.961 461 R CA 0.283 56.291 56.100 -0.155 0.000 1.024 461 R CB 0.247 30.450 30.300 -0.162 0.000 0.940 461 R HN -0.005 nan 8.270 nan 0.000 0.480 462 N N -0.260 118.330 118.700 -0.183 0.000 2.785 462 N HA 0.101 4.840 4.740 -0.001 0.000 0.224 462 N C -2.569 172.832 175.510 -0.183 0.000 1.448 462 N CA -1.148 51.802 53.050 -0.166 0.000 0.748 462 N CB 1.319 39.663 38.487 -0.237 0.000 1.385 462 N HN -0.177 nan 8.380 nan 0.000 0.538 463 P HA 0.099 nan 4.420 nan 0.000 0.237 463 P C 1.069 178.079 177.300 -0.484 0.000 1.178 463 P CA 0.349 63.345 63.100 -0.174 0.000 0.766 463 P CB 0.254 31.964 31.700 0.016 0.000 0.876 464 A N -0.543 121.990 122.820 -0.479 0.000 2.070 464 A HA -0.062 4.257 4.320 -0.001 0.000 0.220 464 A C 1.049 178.366 177.584 -0.445 0.000 1.159 464 A CA 0.933 52.516 52.037 -0.758 0.000 0.656 464 A CB -0.982 17.864 19.000 -0.256 0.000 0.800 464 A HN 0.192 nan 8.150 nan 0.000 0.453 465 L N -0.175 120.867 121.223 -0.302 0.000 2.325 465 L HA 0.559 4.898 4.340 -0.001 0.000 0.278 465 L C -0.659 176.079 176.870 -0.220 0.000 1.023 465 L CA -0.495 54.217 54.840 -0.213 0.000 0.811 465 L CB 1.680 43.580 42.059 -0.265 0.000 1.249 465 L HN 0.082 nan 8.230 nan 0.000 0.431 466 I N 2.673 123.152 120.570 -0.151 0.000 2.406 466 I HA 0.459 4.628 4.170 -0.001 0.000 0.290 466 I C -0.285 175.742 176.117 -0.150 0.000 0.999 466 I CA -0.511 60.702 61.300 -0.144 0.000 1.124 466 I CB 1.744 39.654 38.000 -0.150 0.000 1.289 466 I HN 0.604 nan 8.210 nan 0.000 0.441 467 R N 4.201 124.606 120.500 -0.160 0.000 2.832 467 R HA 0.651 4.990 4.340 -0.001 0.000 0.271 467 R C -1.036 175.286 176.300 0.038 0.000 0.996 467 R CA -1.079 54.905 56.100 -0.194 0.000 0.977 467 R CB 2.246 32.225 30.300 -0.535 0.000 1.168 467 R HN 0.252 nan 8.270 nan 0.000 0.482 468 V N 1.684 121.553 119.914 -0.075 0.000 2.572 468 V HA 0.348 4.467 4.120 -0.001 0.000 0.291 468 V C 0.222 176.446 176.094 0.217 0.000 1.039 468 V CA 0.294 62.598 62.300 0.007 0.000 1.055 468 V CB 0.833 32.375 31.823 -0.469 0.000 0.969 468 V HN 0.915 nan 8.190 nan 0.000 0.482 469 A N 4.422 127.432 122.820 0.317 0.000 2.515 469 A HA 0.907 5.226 4.320 -0.001 0.000 0.296 469 A C -0.521 177.187 177.584 0.207 0.000 1.094 469 A CA -0.565 51.582 52.037 0.185 0.000 0.718 469 A CB 2.132 21.169 19.000 0.062 0.000 1.307 469 A HN 0.678 nan 8.150 nan 0.000 0.408 470 S N -0.640 115.117 115.700 0.096 0.000 2.570 470 S HA 0.559 5.028 4.470 -0.001 0.000 0.286 470 S C -0.739 173.859 174.600 -0.003 0.000 1.099 470 S CA -0.534 57.745 58.200 0.131 0.000 0.913 470 S CB 1.784 65.110 63.200 0.209 0.000 1.085 470 S HN 0.754 nan 8.310 nan 0.000 0.480 471 V N 2.814 122.727 119.914 -0.001 0.000 2.415 471 V HA 0.151 4.270 4.120 -0.001 0.000 0.267 471 V C 1.222 177.269 176.094 -0.077 0.000 1.042 471 V CA 0.225 62.468 62.300 -0.095 0.000 1.000 471 V CB 0.690 32.485 31.823 -0.046 0.000 1.015 471 V HN 0.980 nan 8.190 nan 0.000 0.478 472 E N 3.336 123.434 120.200 -0.169 0.000 2.190 472 E HA 0.050 4.400 4.350 -0.001 0.000 0.191 472 E C 0.348 176.843 176.600 -0.175 0.000 0.978 472 E CA 0.670 56.980 56.400 -0.150 0.000 0.839 472 E CB 0.387 29.973 29.700 -0.190 0.000 0.787 472 E HN 0.805 nan 8.360 nan 0.000 0.473 473 D N -1.306 118.944 120.400 -0.250 0.000 2.683 473 D HA 0.255 4.894 4.640 -0.001 0.000 0.246 473 D C -1.676 174.570 176.300 -0.090 0.000 1.238 473 D CA -0.221 53.687 54.000 -0.154 0.000 0.759 473 D CB 1.754 42.443 40.800 -0.185 0.000 1.349 473 D HN -0.050 nan 8.370 nan 0.000 0.426 474 V N -1.390 118.640 119.914 0.193 0.000 2.925 474 V HA 0.867 4.986 4.120 -0.001 0.000 0.311 474 V C -0.431 175.901 176.094 0.396 0.000 1.104 474 V CA -0.589 61.913 62.300 0.336 0.000 0.954 474 V CB 1.971 33.967 31.823 0.288 0.000 1.022 474 V HN 0.573 nan 8.190 nan 0.000 0.427 475 E N 1.152 121.581 120.200 0.381 0.000 2.412 475 E HA 0.404 4.753 4.350 -0.001 0.000 0.255 475 E C -0.255 176.323 176.600 -0.037 0.000 0.933 475 E CA -0.701 55.766 56.400 0.111 0.000 0.823 475 E CB 1.398 31.094 29.700 -0.007 0.000 1.352 475 E HN 0.764 nan 8.360 nan 0.000 0.406 476 D N 0.187 120.469 120.400 -0.197 0.000 2.123 476 D HA -0.144 4.495 4.640 -0.001 0.000 0.196 476 D C 1.022 176.925 176.300 -0.662 0.000 0.992 476 D CA 1.574 55.260 54.000 -0.523 0.000 0.833 476 D CB 0.093 40.524 40.800 -0.615 0.000 0.954 476 D HN 0.352 nan 8.370 nan 0.000 0.455 477 H N -1.196 117.922 119.070 0.079 0.000 3.233 477 H HA 0.351 4.906 4.556 -0.002 0.000 0.263 477 H C 0.246 175.750 175.328 0.294 0.000 1.168 477 H CA -0.089 56.077 56.048 0.196 0.000 1.159 477 H CB 1.376 31.159 29.762 0.036 0.000 1.593 477 H HN -0.010 nan 8.280 nan 0.000 0.580 478 R N 0.943 121.677 120.500 0.390 0.000 2.888 478 R HA 0.625 4.965 4.340 -0.001 0.000 0.266 478 R C -0.404 176.113 176.300 0.363 0.000 1.020 478 R CA -0.801 55.499 56.100 0.333 0.000 0.963 478 R CB 2.693 33.201 30.300 0.347 0.000 1.197 478 R HN 0.032 nan 8.270 nan 0.000 0.481 479 I N -2.374 118.257 120.570 0.102 0.000 2.689 479 I HA 0.558 4.727 4.170 -0.001 0.000 0.299 479 I C -0.984 174.901 176.117 -0.387 0.000 1.059 479 I CA -1.024 60.184 61.300 -0.153 0.000 1.055 479 I CB 2.312 39.990 38.000 -0.536 0.000 1.243 479 I HN 0.340 nan 8.210 nan 0.000 0.425 480 K N 5.425 125.309 120.400 -0.860 0.000 2.234 480 K HA 0.513 4.832 4.320 -0.001 0.000 0.277 480 K C -0.923 175.198 176.600 -0.799 0.000 1.038 480 K CA -0.689 54.881 56.287 -1.194 0.000 0.888 480 K CB 0.984 32.469 32.500 -1.692 0.000 1.091 480 K HN 0.533 nan 8.250 nan 0.000 0.467 481 I N 4.099 124.101 120.570 -0.947 0.000 2.365 481 I HA 0.134 4.303 4.170 -0.001 0.000 0.291 481 I C -0.070 175.611 176.117 -0.727 0.000 1.004 481 I CA -0.479 60.273 61.300 -0.913 0.000 1.311 481 I CB 0.882 38.047 38.000 -1.393 0.000 1.401 481 I HN 0.688 nan 8.210 nan 0.000 0.491 482 H N 6.271 125.016 119.070 -0.541 0.000 2.489 482 H HA 0.462 5.017 4.556 -0.001 0.000 0.343 482 H C -1.330 173.823 175.328 -0.291 0.000 1.086 482 H CA -0.632 55.211 56.048 -0.343 0.000 1.198 482 H CB 0.991 30.679 29.762 -0.122 0.000 1.490 482 H HN 0.224 nan 8.280 nan 0.000 0.504 483 F N 3.412 123.056 119.950 -0.510 0.000 2.434 483 F HA 0.141 4.667 4.527 -0.001 0.000 0.358 483 F C 0.276 175.782 175.800 -0.491 0.000 1.136 483 F CA -0.639 57.136 58.000 -0.376 0.000 1.157 483 F CB -0.057 38.771 39.000 -0.286 0.000 1.167 483 F HN 0.571 nan 8.300 nan 0.000 0.539 484 D N 2.374 122.731 120.400 -0.072 0.000 2.581 484 D HA 0.290 4.929 4.640 -0.001 0.000 0.238 484 D C 1.286 177.627 176.300 0.068 0.000 1.145 484 D CA 1.659 55.677 54.000 0.030 0.000 0.866 484 D CB 0.494 41.400 40.800 0.177 0.000 1.151 484 D HN 0.834 nan 8.370 nan 0.000 0.500 485 G N 1.096 109.933 108.800 0.062 0.000 2.217 485 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.246 485 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.246 485 G C -0.035 174.761 174.900 -0.174 0.000 0.990 485 G CA -0.232 44.827 45.100 -0.069 0.000 0.627 485 G HN 0.436 nan 8.290 nan 0.000 0.522 486 W N 1.158 122.442 121.300 -0.026 0.000 2.415 486 W HA 0.712 5.371 4.660 -0.001 0.000 0.355 486 W C 1.060 177.682 176.519 0.172 0.000 1.161 486 W CA -0.066 57.321 57.345 0.070 0.000 1.315 486 W CB 0.957 30.456 29.460 0.065 0.000 1.261 486 W HN 0.312 nan 8.180 nan 0.000 0.636 487 S N 0.862 116.878 115.700 0.526 0.000 2.563 487 S HA -0.094 4.376 4.470 -0.001 0.000 0.284 487 S C 1.073 175.863 174.600 0.317 0.000 1.331 487 S CA -0.092 58.309 58.200 0.335 0.000 1.047 487 S CB 0.313 63.653 63.200 0.233 0.000 0.859 487 S HN 0.543 nan 8.310 nan 0.000 0.514 488 H N 3.269 122.490 119.070 0.251 0.000 2.561 488 H HA 0.006 4.561 4.556 -0.001 0.000 0.278 488 H C 2.029 177.407 175.328 0.084 0.000 1.014 488 H CA 0.978 57.125 56.048 0.166 0.000 1.211 488 H CB -0.563 29.195 29.762 -0.007 0.000 1.365 488 H HN 0.824 nan 8.280 nan 0.000 0.594 489 G N -0.249 108.593 108.800 0.069 0.000 2.471 489 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.219 489 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.219 489 G C 0.856 175.663 174.900 -0.155 0.000 1.125 489 G CA 0.154 45.187 45.100 -0.111 0.000 0.775 489 G HN 0.367 nan 8.290 nan 0.000 0.548 490 Y N 1.236 121.645 120.300 0.181 0.000 2.529 490 Y HA 0.180 4.729 4.550 -0.001 0.000 0.290 490 Y C 0.516 176.540 175.900 0.208 0.000 1.177 490 Y CA -1.049 57.161 58.100 0.184 0.000 1.305 490 Y CB -0.161 38.417 38.460 0.196 0.000 1.047 490 Y HN 0.040 nan 8.280 nan 0.000 0.522 491 D N 0.896 121.442 120.400 0.244 0.000 2.382 491 D HA 0.244 4.884 4.640 -0.001 0.000 0.240 491 D C -0.348 176.016 176.300 0.106 0.000 1.146 491 D CA 0.502 54.540 54.000 0.063 0.000 0.897 491 D CB 0.450 41.259 40.800 0.015 0.000 1.197 491 D HN 0.154 nan 8.370 nan 0.000 0.432 492 F N -1.832 117.988 119.950 -0.217 0.000 2.641 492 F HA 0.553 5.079 4.527 -0.002 0.000 0.308 492 F C -1.544 174.097 175.800 -0.265 0.000 1.105 492 F CA -1.546 56.356 58.000 -0.163 0.000 0.964 492 F CB 0.627 39.572 39.000 -0.091 0.000 1.294 492 F HN 0.173 nan 8.300 nan 0.000 0.442 493 W N 4.016 125.322 121.300 0.011 0.000 2.316 493 W HA 0.714 5.373 4.660 -0.000 0.000 0.321 493 W C -0.476 176.043 176.519 -0.001 0.000 1.203 493 W CA -0.467 56.840 57.345 -0.064 0.000 1.214 493 W CB 1.417 30.869 29.460 -0.014 0.000 1.169 493 W HN 0.621 nan 8.180 nan 0.000 0.561 494 I N 2.639 123.308 120.570 0.166 0.000 2.827 494 I HA 0.134 4.303 4.170 -0.001 0.000 0.298 494 I C -0.911 175.252 176.117 0.077 0.000 1.235 494 I CA -0.953 60.393 61.300 0.076 0.000 1.021 494 I CB 1.630 39.606 38.000 -0.041 0.000 1.259 494 I HN 0.198 nan 8.210 nan 0.000 0.427 495 D N 5.018 125.485 120.400 0.112 0.000 2.455 495 D HA 0.135 4.774 4.640 -0.001 0.000 0.241 495 D C 0.910 177.237 176.300 0.044 0.000 1.138 495 D CA 0.327 54.412 54.000 0.142 0.000 0.877 495 D CB 1.706 42.619 40.800 0.188 0.000 1.187 495 D HN 0.633 nan 8.370 nan 0.000 0.451 496 A N 2.986 125.806 122.820 0.000 0.000 2.024 496 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 496 A C 1.363 178.927 177.584 -0.034 0.000 1.164 496 A CA 1.565 53.500 52.037 -0.170 0.000 0.643 496 A CB -0.200 18.720 19.000 -0.133 0.000 0.806 496 A HN 0.622 nan 8.150 nan 0.000 0.451 497 D N -1.616 118.826 120.400 0.071 0.000 2.325 497 D HA 0.024 4.663 4.640 -0.001 0.000 0.225 497 D C 0.387 176.729 176.300 0.070 0.000 1.096 497 D CA -0.394 53.657 54.000 0.084 0.000 0.844 497 D CB -1.170 39.684 40.800 0.090 0.000 0.925 497 D HN 0.582 nan 8.370 nan 0.000 0.513 498 H N 1.704 120.763 119.070 -0.018 0.000 2.964 498 H HA 0.068 4.623 4.556 -0.002 0.000 0.328 498 H C -1.191 174.092 175.328 -0.074 0.000 1.030 498 H CA -0.864 55.166 56.048 -0.031 0.000 1.445 498 H CB 1.239 30.982 29.762 -0.033 0.000 1.449 498 H HN -0.153 nan 8.280 nan 0.000 0.581 499 P HA -0.127 nan 4.420 nan 0.000 0.228 499 P C -0.017 177.207 177.300 -0.127 0.000 1.151 499 P CA 0.960 63.981 63.100 -0.131 0.000 0.770 499 P CB 0.429 32.043 31.700 -0.144 0.000 0.786 500 D N 0.056 120.523 120.400 0.112 0.000 2.342 500 D HA 0.146 4.785 4.640 -0.001 0.000 0.221 500 D C 0.983 177.096 176.300 -0.313 0.000 1.101 500 D CA 0.076 54.056 54.000 -0.034 0.000 0.837 500 D CB 0.035 40.940 40.800 0.175 0.000 0.938 500 D HN 0.381 nan 8.370 nan 0.000 0.508 501 I N -2.467 117.830 120.570 -0.455 0.000 2.603 501 I HA 0.524 4.693 4.170 -0.001 0.000 0.300 501 I C -0.458 175.221 176.117 -0.731 0.000 1.017 501 I CA -0.720 60.334 61.300 -0.410 0.000 1.098 501 I CB 2.241 40.166 38.000 -0.125 0.000 1.279 501 I HN -0.243 nan 8.210 nan 0.000 0.437 502 H N 2.003 120.945 119.070 -0.214 0.000 3.012 502 H HA 0.479 5.034 4.556 -0.001 0.000 0.367 502 H C -2.772 172.121 175.328 -0.726 0.000 1.211 502 H CA -1.758 53.908 56.048 -0.637 0.000 1.139 502 H CB 2.336 31.527 29.762 -0.952 0.000 1.838 502 H HN 0.395 nan 8.280 nan 0.000 0.550 503 P HA 0.129 nan 4.420 nan 0.000 0.274 503 P C -0.364 176.797 177.300 -0.232 0.000 1.231 503 P CA -0.406 62.254 63.100 -0.733 0.000 0.790 503 P CB 0.388 31.680 31.700 -0.681 0.000 0.951 504 A N 2.207 124.852 122.820 -0.292 0.000 2.598 504 A HA 0.333 4.652 4.320 -0.001 0.000 0.239 504 A C 1.568 178.993 177.584 -0.264 0.000 1.032 504 A CA 1.138 52.858 52.037 -0.529 0.000 0.760 504 A CB -1.652 16.545 19.000 -1.338 0.000 0.946 504 A HN 0.906 nan 8.150 nan 0.000 0.512 505 G N 1.199 110.007 108.800 0.013 0.000 2.234 505 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.235 505 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.235 505 G C 0.885 175.869 174.900 0.140 0.000 0.997 505 G CA 0.954 46.120 45.100 0.109 0.000 0.623 505 G HN 1.267 nan 8.290 nan 0.000 0.514 506 W N 0.834 122.106 121.300 -0.046 0.000 2.335 506 W HA -0.079 4.581 4.660 -0.001 0.000 0.311 506 W C 2.620 179.094 176.519 -0.076 0.000 1.213 506 W CA 2.747 60.024 57.345 -0.113 0.000 1.274 506 W CB -0.564 28.782 29.460 -0.189 0.000 1.148 506 W HN 0.348 nan 8.180 nan 0.000 0.498 507 C N -0.699 118.766 119.300 0.275 0.000 2.429 507 C HA -0.187 4.273 4.460 -0.001 0.000 0.277 507 C C 3.073 178.069 174.990 0.009 0.000 1.262 507 C CA 1.664 60.751 59.018 0.115 0.000 1.733 507 C CB -1.533 26.339 27.740 0.219 0.000 2.010 507 C HN 0.500 nan 8.230 nan 0.000 0.483 508 S N 0.216 115.962 115.700 0.078 0.000 2.356 508 S HA -0.155 4.314 4.470 -0.001 0.000 0.223 508 S C 1.810 176.386 174.600 -0.041 0.000 1.032 508 S CA 1.585 59.817 58.200 0.052 0.000 1.005 508 S CB -0.139 63.137 63.200 0.126 0.000 0.867 508 S HN 0.578 nan 8.310 nan 0.000 0.449 509 K N 0.542 120.883 120.400 -0.098 0.000 2.288 509 K HA 0.017 4.336 4.320 -0.001 0.000 0.201 509 K C 2.061 178.509 176.600 -0.252 0.000 1.048 509 K CA 1.508 57.701 56.287 -0.156 0.000 0.956 509 K CB -0.233 32.166 32.500 -0.168 0.000 0.746 509 K HN 0.640 nan 8.250 nan 0.000 0.461 510 T N -4.084 110.239 114.554 -0.386 0.000 3.044 510 T HA 0.209 4.558 4.350 -0.001 0.000 0.250 510 T C 1.305 175.876 174.700 -0.215 0.000 1.081 510 T CA 0.230 62.070 62.100 -0.433 0.000 1.040 510 T CB 0.447 68.805 68.868 -0.851 0.000 0.962 510 T HN 0.212 nan 8.240 nan 0.000 0.506 511 G N 1.265 109.984 108.800 -0.135 0.000 2.137 511 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.237 511 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.237 511 G C -0.200 174.688 174.900 -0.019 0.000 1.002 511 G CA 0.015 45.079 45.100 -0.059 0.000 0.702 511 G HN 0.816 nan 8.290 nan 0.000 0.515 512 H N 0.840 119.843 119.070 -0.111 0.000 2.467 512 H HA 0.474 5.029 4.556 -0.001 0.000 0.326 512 H C -2.309 172.997 175.328 -0.038 0.000 1.094 512 H CA -1.641 54.367 56.048 -0.066 0.000 1.253 512 H CB 1.768 31.500 29.762 -0.051 0.000 1.439 512 H HN 0.064 nan 8.280 nan 0.000 0.479 513 P HA -0.050 nan 4.420 nan 0.000 0.265 513 P C -0.674 176.711 177.300 0.141 0.000 1.193 513 P CA -0.136 62.993 63.100 0.049 0.000 0.765 513 P CB 0.496 32.163 31.700 -0.055 0.000 0.823 514 L N 3.686 124.932 121.223 0.040 0.000 2.307 514 L HA 0.300 4.639 4.340 -0.001 0.000 0.284 514 L C -0.331 176.424 176.870 -0.191 0.000 1.023 514 L CA -0.337 54.481 54.840 -0.036 0.000 0.810 514 L CB 1.098 43.146 42.059 -0.020 0.000 1.231 514 L HN 0.210 nan 8.230 nan 0.000 0.423 515 Q N 6.119 125.779 119.800 -0.234 0.000 2.295 515 Q HA 0.351 4.691 4.340 -0.001 0.000 0.259 515 Q C -2.217 173.467 176.000 -0.527 0.000 0.976 515 Q CA -1.867 53.752 55.803 -0.307 0.000 0.923 515 Q CB 0.697 29.288 28.738 -0.246 0.000 1.185 515 Q HN 0.477 nan 8.270 nan 0.000 0.410 516 P HA 0.108 nan 4.420 nan 0.000 0.271 516 P C -2.347 174.528 177.300 -0.708 0.000 1.233 516 P CA -1.104 61.287 63.100 -1.181 0.000 0.789 516 P CB -0.364 30.645 31.700 -1.152 0.000 0.951 517 P HA -0.043 nan 4.420 nan 0.000 0.264 517 P C -0.366 176.763 177.300 -0.285 0.000 1.179 517 P CA 0.122 63.024 63.100 -0.330 0.000 0.763 517 P CB 0.133 31.693 31.700 -0.233 0.000 0.806 518 L N 3.652 124.677 121.223 -0.331 0.000 2.500 518 L HA 0.382 4.721 4.340 -0.001 0.000 0.272 518 L C 0.653 177.330 176.870 -0.322 0.000 1.149 518 L CA 1.016 55.551 54.840 -0.508 0.000 0.897 518 L CB -0.759 40.582 42.059 -1.197 0.000 1.178 518 L HN 0.476 nan 8.230 nan 0.000 0.473 519 G N 4.986 113.650 108.800 -0.226 0.000 2.788 519 G HA2 0.728 4.687 3.960 -0.001 0.000 0.293 519 G HA3 0.728 4.687 3.960 -0.001 0.000 0.293 519 G C -2.366 172.461 174.900 -0.122 0.000 1.305 519 G CA -0.838 44.186 45.100 -0.126 0.000 1.005 519 G HN 0.659 nan 8.290 nan 0.000 0.496 520 P HA 0.000 nan 4.420 nan 0.000 0.216 520 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 520 P CB 0.000 31.677 31.700 -0.039 0.000 0.726