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_E 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 0.000 176.476 176.519 -0.072 0.000 1.175 206 W CA 0.000 57.295 57.345 -0.083 0.000 1.226 206 W CB 0.000 29.372 29.460 -0.147 0.000 1.126 207 S N 2.759 118.076 115.700 -0.639 0.000 2.541 207 S HA 0.388 4.857 4.470 -0.000 0.000 0.280 207 S C -0.060 174.022 174.600 -0.864 0.000 1.112 207 S CA -0.801 57.136 58.200 -0.438 0.000 0.925 207 S CB 1.253 64.349 63.200 -0.173 0.000 1.067 207 S HN 0.689 nan 8.310 nan 0.000 0.479 208 W N 1.397 122.462 121.300 -0.391 0.000 2.338 208 W HA -0.057 4.603 4.660 -0.000 0.000 0.304 208 W C 1.988 178.429 176.519 -0.131 0.000 1.212 208 W CA 1.589 58.820 57.345 -0.190 0.000 1.264 208 W CB -0.114 29.411 29.460 0.108 0.000 1.142 208 W HN 0.810 nan 8.180 nan 0.000 0.512 209 E N -0.205 120.071 120.200 0.126 0.000 2.058 209 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 209 E C 2.119 178.718 176.600 -0.002 0.000 0.997 209 E CA 2.237 58.677 56.400 0.066 0.000 0.801 209 E CB -0.939 28.783 29.700 0.037 0.000 0.746 209 E HN 0.105 nan 8.360 nan 0.000 0.450 210 S N -0.161 115.482 115.700 -0.095 0.000 2.387 210 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 210 S C 1.865 176.413 174.600 -0.086 0.000 1.026 210 S CA 0.846 58.984 58.200 -0.104 0.000 0.972 210 S CB -0.483 62.630 63.200 -0.146 0.000 0.814 210 S HN 0.313 nan 8.310 nan 0.000 0.477 211 Y N 2.677 122.786 120.300 -0.318 0.000 2.181 211 Y HA -0.023 4.527 4.550 -0.000 0.000 0.288 211 Y C 1.861 177.763 175.900 0.002 0.000 1.146 211 Y CA 0.979 58.952 58.100 -0.212 0.000 1.164 211 Y CB -0.533 37.699 38.460 -0.380 0.000 0.982 211 Y HN 0.136 nan 8.280 nan 0.000 0.515 212 L N -0.237 121.027 121.223 0.067 0.000 2.083 212 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 212 L C 2.302 179.146 176.870 -0.043 0.000 1.083 212 L CA 1.651 56.513 54.840 0.037 0.000 0.752 212 L CB -0.532 41.625 42.059 0.164 0.000 0.899 212 L HN 0.266 nan 8.230 nan 0.000 0.433 213 E N 0.085 120.264 120.200 -0.036 0.000 2.072 213 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 213 E C 2.085 178.646 176.600 -0.066 0.000 0.985 213 E CA 1.153 57.529 56.400 -0.040 0.000 0.801 213 E CB 0.011 29.694 29.700 -0.028 0.000 0.750 213 E HN 0.432 nan 8.360 nan 0.000 0.452 214 E N 0.455 120.596 120.200 -0.098 0.000 2.077 214 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 214 E C 1.960 178.479 176.600 -0.135 0.000 0.989 214 E CA 1.004 57.342 56.400 -0.102 0.000 0.800 214 E CB 0.182 29.827 29.700 -0.092 0.000 0.746 214 E HN 0.108 nan 8.360 nan 0.000 0.452 215 Q N 0.024 119.685 119.800 -0.232 0.000 2.425 215 Q HA 0.064 4.404 4.340 -0.000 0.000 0.204 215 Q C -0.142 175.798 176.000 -0.101 0.000 0.933 215 Q CA 0.218 55.894 55.803 -0.210 0.000 0.939 215 Q CB 0.406 28.913 28.738 -0.385 0.000 1.044 215 Q HN 0.191 nan 8.270 nan 0.000 0.513 216 K N 0.110 120.465 120.400 -0.075 0.000 3.148 216 K HA -0.192 4.128 4.320 -0.000 0.000 0.267 216 K C -0.336 176.256 176.600 -0.014 0.000 0.996 216 K CA 0.468 56.736 56.287 -0.033 0.000 0.737 216 K CB -1.530 30.956 32.500 -0.023 0.000 1.308 216 K HN 0.295 nan 8.250 nan 0.000 0.470 217 A N 0.504 123.320 122.820 -0.007 0.000 2.387 217 A HA 0.910 5.230 4.320 -0.000 0.000 0.298 217 A C -0.100 177.519 177.584 0.058 0.000 1.165 217 A CA -0.934 51.123 52.037 0.034 0.000 0.814 217 A CB 0.941 19.973 19.000 0.055 0.000 1.357 217 A HN 0.376 nan 8.150 nan 0.000 0.443 218 I N -2.201 118.413 120.570 0.073 0.000 2.957 218 I HA 0.786 4.956 4.170 -0.000 0.000 0.310 218 I C 0.019 176.181 176.117 0.075 0.000 1.063 218 I CA -0.685 60.652 61.300 0.062 0.000 1.033 218 I CB 2.304 40.328 38.000 0.039 0.000 1.230 218 I HN 0.602 nan 8.210 nan 0.000 0.447 219 T N 0.846 115.414 114.554 0.023 0.000 2.902 219 T HA 0.741 5.091 4.350 -0.000 0.000 0.283 219 T C 0.241 174.965 174.700 0.040 0.000 1.009 219 T CA -0.672 61.416 62.100 -0.021 0.000 1.051 219 T CB 1.451 70.177 68.868 -0.236 0.000 0.999 219 T HN 0.979 nan 8.240 nan 0.000 0.474 220 A N 4.285 127.181 122.820 0.126 0.000 2.561 220 A HA 0.411 4.731 4.320 -0.000 0.000 0.251 220 A C -2.094 175.599 177.584 0.182 0.000 1.062 220 A CA -0.831 51.311 52.037 0.175 0.000 0.761 220 A CB -1.052 18.197 19.000 0.415 0.000 0.986 220 A HN 0.704 nan 8.150 nan 0.000 0.510 221 P HA 0.137 nan 4.420 nan 0.000 0.269 221 P C 1.133 178.536 177.300 0.172 0.000 1.215 221 P CA -0.489 62.650 63.100 0.065 0.000 0.780 221 P CB 0.580 32.278 31.700 -0.003 0.000 0.898 222 V N 1.537 121.528 119.914 0.129 0.000 2.469 222 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 222 V C 2.145 178.367 176.094 0.212 0.000 1.064 222 V CA 2.641 65.035 62.300 0.157 0.000 1.066 222 V CB -1.492 30.352 31.823 0.036 0.000 0.667 222 V HN 0.715 nan 8.190 nan 0.000 0.461 223 S N -0.360 115.400 115.700 0.100 0.000 2.500 223 S HA -0.033 4.437 4.470 -0.000 0.000 0.239 223 S C 1.695 176.296 174.600 0.003 0.000 0.989 223 S CA 1.058 59.289 58.200 0.052 0.000 0.951 223 S CB -0.476 62.731 63.200 0.011 0.000 0.759 223 S HN 0.579 nan 8.310 nan 0.000 0.523 224 L N -0.736 120.449 121.223 -0.063 0.000 2.446 224 L HA 0.327 4.667 4.340 -0.000 0.000 0.219 224 L C 0.205 176.856 176.870 -0.366 0.000 1.116 224 L CA 0.187 54.772 54.840 -0.425 0.000 0.844 224 L CB -0.195 41.245 42.059 -1.032 0.000 0.970 224 L HN 0.277 nan 8.230 nan 0.000 0.457 225 F N -0.461 119.480 119.950 -0.016 0.000 2.408 225 F HA 0.272 4.799 4.527 -0.000 0.000 0.325 225 F C 0.843 176.683 175.800 0.067 0.000 1.082 225 F CA -1.058 57.002 58.000 0.100 0.000 1.032 225 F CB 0.485 39.545 39.000 0.100 0.000 1.259 225 F HN -0.139 nan 8.300 nan 0.000 0.503 226 Q N 1.096 121.057 119.800 0.267 0.000 2.392 226 Q HA -0.013 4.327 4.340 -0.000 0.000 0.262 226 Q C 0.585 176.686 176.000 0.168 0.000 1.003 226 Q CA 0.103 56.011 55.803 0.175 0.000 0.888 226 Q CB 0.495 29.314 28.738 0.137 0.000 1.260 226 Q HN 0.606 nan 8.270 nan 0.000 0.435 227 D N 0.989 121.464 120.400 0.125 0.000 2.149 227 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 227 D C 1.732 178.098 176.300 0.110 0.000 1.001 227 D CA 2.133 56.194 54.000 0.102 0.000 0.849 227 D CB -0.007 40.845 40.800 0.086 0.000 0.939 227 D HN 0.660 nan 8.370 nan 0.000 0.449 228 S N -0.103 115.671 115.700 0.123 0.000 2.399 228 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 228 S C 1.881 176.593 174.600 0.187 0.000 1.022 228 S CA 0.851 59.140 58.200 0.149 0.000 0.983 228 S CB -0.404 62.871 63.200 0.125 0.000 0.803 228 S HN 0.314 nan 8.310 nan 0.000 0.480 229 Q N 0.843 120.732 119.800 0.149 0.000 2.167 229 Q HA 0.169 4.509 4.340 -0.000 0.000 0.202 229 Q C 2.358 178.424 176.000 0.109 0.000 0.970 229 Q CA 1.315 57.179 55.803 0.101 0.000 0.855 229 Q CB -0.328 28.485 28.738 0.125 0.000 0.911 229 Q HN 0.803 nan 8.270 nan 0.000 0.438 230 A N 0.123 123.013 122.820 0.117 0.000 2.063 230 A HA 0.095 4.415 4.320 -0.000 0.000 0.211 230 A C 0.926 178.591 177.584 0.135 0.000 1.177 230 A CA -0.218 51.861 52.037 0.071 0.000 0.759 230 A CB 0.210 19.225 19.000 0.025 0.000 0.857 230 A HN 0.197 nan 8.150 nan 0.000 0.468 231 V N 2.203 122.168 119.914 0.084 0.000 2.540 231 V HA 0.231 4.351 4.120 -0.000 0.000 0.297 231 V C 1.318 177.261 176.094 -0.253 0.000 1.024 231 V CA 1.528 63.744 62.300 -0.140 0.000 1.105 231 V CB 1.079 32.794 31.823 -0.181 0.000 0.938 231 V HN 0.650 nan 8.190 nan 0.000 0.482 232 T N 1.797 116.104 114.554 -0.410 0.000 2.958 232 T HA 0.119 4.469 4.350 -0.000 0.000 0.256 232 T C 1.227 175.704 174.700 -0.371 0.000 0.983 232 T CA 0.669 62.492 62.100 -0.462 0.000 0.924 232 T CB -0.307 68.356 68.868 -0.341 0.000 1.136 232 T HN 0.900 nan 8.240 nan 0.000 0.506 233 H N 0.429 119.366 119.070 -0.221 0.000 2.548 233 H HA 0.303 4.859 4.556 -0.000 0.000 0.265 233 H C -0.326 174.910 175.328 -0.154 0.000 0.969 233 H CA -0.621 55.332 56.048 -0.158 0.000 1.155 233 H CB -0.137 29.572 29.762 -0.089 0.000 1.394 233 H HN 0.145 nan 8.280 nan 0.000 0.570 234 N N 2.465 121.153 118.700 -0.020 0.000 2.520 234 N HA 0.061 4.801 4.740 -0.000 0.000 0.273 234 N C -0.293 175.217 175.510 0.001 0.000 1.155 234 N CA -0.086 52.984 53.050 0.032 0.000 0.967 234 N CB 1.360 39.893 38.487 0.076 0.000 1.092 234 N HN 0.165 nan 8.380 nan 0.000 0.457 235 K N 1.148 121.602 120.400 0.089 0.000 2.270 235 K HA 0.136 4.456 4.320 -0.000 0.000 0.276 235 K C 0.236 176.966 176.600 0.217 0.000 1.023 235 K CA -0.384 55.967 56.287 0.107 0.000 0.955 235 K CB 0.264 32.800 32.500 0.060 0.000 0.975 235 K HN 0.357 nan 8.250 nan 0.000 0.471 236 N N 1.205 120.044 118.700 0.232 0.000 2.405 236 N HA 0.076 4.816 4.740 -0.000 0.000 0.260 236 N C 0.449 175.999 175.510 0.067 0.000 1.152 236 N CA 0.129 53.293 53.050 0.190 0.000 0.948 236 N CB 0.869 39.464 38.487 0.181 0.000 1.111 236 N HN 0.681 nan 8.380 nan 0.000 0.485 237 G N 2.739 111.508 108.800 -0.052 0.000 3.042 237 G HA2 0.046 4.006 3.960 -0.000 0.000 0.212 237 G HA3 0.046 4.006 3.960 -0.000 0.000 0.212 237 G C 0.173 174.906 174.900 -0.278 0.000 1.166 237 G CA -0.242 44.756 45.100 -0.171 0.000 0.767 237 G HN 0.471 nan 8.290 nan 0.000 0.546 238 F N 1.426 121.290 119.950 -0.144 0.000 2.429 238 F HA 0.437 4.963 4.527 -0.000 0.000 0.348 238 F C 0.616 176.363 175.800 -0.088 0.000 1.109 238 F CA -0.136 57.775 58.000 -0.148 0.000 1.232 238 F CB 1.128 40.012 39.000 -0.192 0.000 1.157 238 F HN -0.265 nan 8.300 nan 0.000 0.564 239 K N 3.545 124.011 120.400 0.110 0.000 2.375 239 K HA 0.430 4.750 4.320 -0.000 0.000 0.249 239 K C -0.705 175.924 176.600 0.048 0.000 0.942 239 K CA -0.889 55.429 56.287 0.052 0.000 0.806 239 K CB 2.153 34.665 32.500 0.020 0.000 1.227 239 K HN 0.530 nan 8.250 nan 0.000 0.430 240 L N 1.399 122.634 121.223 0.019 0.000 2.640 240 L HA -0.081 4.259 4.340 -0.000 0.000 0.280 240 L C 1.436 178.314 176.870 0.013 0.000 1.229 240 L CA 1.290 56.130 54.840 0.000 0.000 0.919 240 L CB -0.511 41.542 42.059 -0.011 0.000 1.168 240 L HN 1.085 nan 8.230 nan 0.000 0.496 241 G N 2.649 111.457 108.800 0.013 0.000 2.199 241 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 241 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 241 G C 0.362 175.306 174.900 0.073 0.000 0.982 241 G CA -0.095 45.026 45.100 0.035 0.000 0.632 241 G HN 0.505 nan 8.290 nan 0.000 0.529 242 M N 0.976 120.627 119.600 0.084 0.000 2.249 242 M HA 0.257 4.737 4.480 -0.000 0.000 0.340 242 M C 0.746 177.148 176.300 0.170 0.000 1.166 242 M CA 0.807 56.182 55.300 0.125 0.000 1.115 242 M CB 0.471 33.160 32.600 0.148 0.000 1.606 242 M HN 0.076 nan 8.290 nan 0.000 0.448 243 K N 4.016 124.544 120.400 0.213 0.000 2.123 243 K HA 0.796 5.116 4.320 -0.000 0.000 0.259 243 K C -0.785 175.982 176.600 0.279 0.000 0.960 243 K CA -0.589 55.889 56.287 0.318 0.000 0.872 243 K CB 1.423 34.231 32.500 0.512 0.000 1.079 243 K HN 0.593 nan 8.250 nan 0.000 0.440 244 L N -1.842 119.586 121.223 0.343 0.000 2.816 244 L HA 0.560 4.900 4.340 -0.000 0.000 0.262 244 L C -1.306 175.767 176.870 0.339 0.000 1.106 244 L CA -1.217 53.776 54.840 0.255 0.000 0.973 244 L CB 1.464 43.733 42.059 0.351 0.000 1.570 244 L HN 0.438 nan 8.230 nan 0.000 0.379 245 E N -0.905 119.427 120.200 0.220 0.000 2.277 245 E HA 0.807 5.157 4.350 -0.000 0.000 0.266 245 E C -0.782 175.915 176.600 0.161 0.000 0.901 245 E CA -0.824 55.737 56.400 0.269 0.000 0.782 245 E CB 2.381 32.307 29.700 0.377 0.000 1.228 245 E HN 0.972 nan 8.360 nan 0.000 0.424 246 G N 0.858 109.803 108.800 0.243 0.000 2.559 246 G HA2 0.427 4.387 3.960 -0.000 0.000 0.291 246 G HA3 0.427 4.387 3.960 -0.000 0.000 0.291 246 G C -1.270 173.792 174.900 0.269 0.000 1.424 246 G CA -0.900 44.319 45.100 0.198 0.000 0.786 246 G HN 0.399 nan 8.290 nan 0.000 0.485 247 I N 0.893 121.524 120.570 0.102 0.000 2.634 247 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 247 I C 0.006 176.112 176.117 -0.019 0.000 1.124 247 I CA -0.087 61.182 61.300 -0.053 0.000 1.417 247 I CB 1.109 39.032 38.000 -0.127 0.000 1.396 247 I HN 0.390 nan 8.210 nan 0.000 0.571 248 D N 8.548 128.997 120.400 0.081 0.000 2.336 248 D HA 0.138 4.778 4.640 -0.000 0.000 0.249 248 D C -1.767 174.444 176.300 -0.149 0.000 1.213 248 D CA -2.186 51.838 54.000 0.041 0.000 0.870 248 D CB 1.384 42.290 40.800 0.176 0.000 1.076 248 D HN 0.152 nan 8.370 nan 0.000 0.483 249 P HA -0.165 nan 4.420 nan 0.000 0.217 249 P C 1.010 178.183 177.300 -0.212 0.000 1.148 249 P CA 1.169 64.072 63.100 -0.328 0.000 0.828 249 P CB 0.269 31.680 31.700 -0.482 0.000 0.783 250 Q N -1.915 117.745 119.800 -0.233 0.000 2.389 250 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 250 Q C 0.126 175.780 176.000 -0.577 0.000 0.944 250 Q CA 1.043 56.638 55.803 -0.347 0.000 0.908 250 Q CB -0.231 28.293 28.738 -0.356 0.000 1.002 250 Q HN 0.554 nan 8.270 nan 0.000 0.493 251 H N -0.816 118.200 119.070 -0.091 0.000 2.538 251 H HA 0.192 4.748 4.556 -0.000 0.000 0.239 251 H C -1.983 173.349 175.328 0.007 0.000 1.401 251 H CA -1.414 54.615 56.048 -0.033 0.000 1.499 251 H CB 1.204 30.957 29.762 -0.015 0.000 1.624 251 H HN -0.042 nan 8.280 nan 0.000 0.524 252 P HA -0.149 nan 4.420 nan 0.000 0.228 252 P C 1.419 178.832 177.300 0.189 0.000 1.151 252 P CA 1.090 64.290 63.100 0.168 0.000 0.770 252 P CB 0.383 32.200 31.700 0.196 0.000 0.786 253 S N -2.947 112.805 115.700 0.086 0.000 2.558 253 S HA 0.154 4.624 4.470 -0.000 0.000 0.217 253 S C 0.743 175.320 174.600 -0.039 0.000 0.975 253 S CA 0.020 58.245 58.200 0.041 0.000 0.912 253 S CB -0.666 62.558 63.200 0.039 0.000 0.776 253 S HN -0.004 nan 8.310 nan 0.000 0.526 254 M N 1.410 120.965 119.600 -0.075 0.000 2.436 254 M HA 0.517 4.997 4.480 -0.000 0.000 0.331 254 M C -1.585 174.605 176.300 -0.183 0.000 1.135 254 M CA -0.691 54.564 55.300 -0.075 0.000 0.987 254 M CB 1.859 34.495 32.600 0.060 0.000 1.687 254 M HN 0.136 nan 8.290 nan 0.000 0.445 255 Y N 1.422 121.761 120.300 0.065 0.000 2.429 255 Y HA 0.690 5.240 4.550 0.000 0.000 0.342 255 Y C -0.894 174.891 175.900 -0.191 0.000 1.004 255 Y CA -0.542 57.623 58.100 0.110 0.000 1.075 255 Y CB 1.350 39.919 38.460 0.182 0.000 1.214 255 Y HN 0.471 nan 8.280 nan 0.000 0.455 256 F N 1.452 121.497 119.950 0.157 0.000 2.603 256 F HA 0.563 5.090 4.527 0.000 0.000 0.317 256 F C -0.475 175.324 175.800 -0.002 0.000 1.066 256 F CA -1.150 56.878 58.000 0.047 0.000 0.941 256 F CB 1.417 40.542 39.000 0.208 0.000 1.291 256 F HN 0.183 nan 8.300 nan 0.000 0.472 257 I N 3.358 123.965 120.570 0.061 0.000 2.471 257 I HA 0.225 4.395 4.170 -0.000 0.000 0.286 257 I C -0.698 175.490 176.117 0.117 0.000 1.079 257 I CA 0.138 61.464 61.300 0.043 0.000 1.398 257 I CB 0.358 38.172 38.000 -0.310 0.000 1.403 257 I HN 0.243 nan 8.210 nan 0.000 0.530 258 L N 5.755 127.056 121.223 0.130 0.000 2.370 258 L HA 0.614 4.954 4.340 -0.000 0.000 0.266 258 L C -0.349 176.580 176.870 0.099 0.000 1.002 258 L CA -0.590 54.250 54.840 -0.000 0.000 0.818 258 L CB 2.267 44.237 42.059 -0.148 0.000 1.325 258 L HN 0.463 nan 8.230 nan 0.000 0.418 259 T N 0.580 115.168 114.554 0.057 0.000 2.863 259 T HA 0.369 4.718 4.350 -0.000 0.000 0.285 259 T C -0.312 174.367 174.700 -0.035 0.000 1.009 259 T CA -0.514 61.639 62.100 0.088 0.000 0.989 259 T CB 2.149 71.115 68.868 0.163 0.000 1.004 259 T HN 0.203 nan 8.240 nan 0.000 0.455 260 V N 3.107 122.997 119.914 -0.041 0.000 2.425 260 V HA 0.233 4.353 4.120 -0.000 0.000 0.276 260 V C 1.270 177.293 176.094 -0.118 0.000 1.017 260 V CA 0.216 62.443 62.300 -0.122 0.000 1.062 260 V CB -0.120 31.666 31.823 -0.063 0.000 0.997 260 V HN 1.152 nan 8.190 nan 0.000 0.476 261 A N 4.247 126.948 122.820 -0.199 0.000 2.044 261 A HA 0.287 4.607 4.320 -0.000 0.000 0.213 261 A C 0.804 178.278 177.584 -0.185 0.000 1.169 261 A CA 0.482 52.410 52.037 -0.183 0.000 0.724 261 A CB 0.230 19.101 19.000 -0.214 0.000 0.840 261 A HN 0.792 nan 8.150 nan 0.000 0.463 262 E N -1.497 118.558 120.200 -0.242 0.000 2.388 262 E HA 0.492 4.842 4.350 -0.000 0.000 0.282 262 E C -2.210 174.295 176.600 -0.158 0.000 1.026 262 E CA -0.473 55.822 56.400 -0.175 0.000 0.820 262 E CB 1.959 31.541 29.700 -0.197 0.000 1.226 262 E HN -0.029 nan 8.360 nan 0.000 0.432 263 V N 2.262 122.169 119.914 -0.011 0.000 2.709 263 V HA 0.539 4.659 4.120 -0.000 0.000 0.308 263 V C -0.984 175.194 176.094 0.140 0.000 1.062 263 V CA -0.733 61.603 62.300 0.060 0.000 0.901 263 V CB 1.661 33.508 31.823 0.039 0.000 1.003 263 V HN 0.807 nan 8.190 nan 0.000 0.425 264 C N 4.819 124.252 119.300 0.222 0.000 2.571 264 C HA 0.717 5.177 4.460 -0.000 0.000 0.343 264 C C 1.066 176.126 174.990 0.116 0.000 1.082 264 C CA 0.512 59.588 59.018 0.097 0.000 1.339 264 C CB -0.345 27.389 27.740 -0.011 0.000 1.893 264 C HN 1.589 nan 8.230 nan 0.000 0.445 265 G N 4.619 113.450 108.800 0.050 0.000 2.629 265 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.313 265 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.313 265 G C 0.291 175.271 174.900 0.134 0.000 1.217 265 G CA 1.268 46.401 45.100 0.053 0.000 0.994 265 G HN 1.208 nan 8.290 nan 0.000 0.549 266 Y N 3.839 124.105 120.300 -0.057 0.000 2.493 266 Y HA 0.512 5.062 4.550 -0.000 0.000 0.275 266 Y C 1.539 177.533 175.900 0.157 0.000 1.183 266 Y CA 0.126 58.225 58.100 -0.000 0.000 1.258 266 Y CB 0.036 38.412 38.460 -0.139 0.000 1.108 266 Y HN 0.400 nan 8.280 nan 0.000 0.521 267 R N 0.744 121.383 120.500 0.231 0.000 2.787 267 R HA 0.731 5.071 4.340 -0.000 0.000 0.271 267 R C -1.402 175.049 176.300 0.252 0.000 0.993 267 R CA -1.056 55.214 56.100 0.283 0.000 0.993 267 R CB 1.854 32.435 30.300 0.468 0.000 1.155 267 R HN 0.167 nan 8.270 nan 0.000 0.486 268 L N -1.864 119.446 121.223 0.146 0.000 2.445 268 L HA 0.661 5.001 4.340 -0.000 0.000 0.262 268 L C -0.754 175.797 176.870 -0.530 0.000 0.974 268 L CA -1.134 53.608 54.840 -0.163 0.000 0.822 268 L CB 2.180 44.023 42.059 -0.359 0.000 1.339 268 L HN 0.479 nan 8.230 nan 0.000 0.409 269 R N 2.651 122.548 120.500 -1.005 0.000 2.294 269 R HA 0.753 5.093 4.340 -0.000 0.000 0.319 269 R C -1.498 174.307 176.300 -0.826 0.000 0.984 269 R CA -0.512 54.769 56.100 -1.365 0.000 0.861 269 R CB 1.090 30.291 30.300 -1.832 0.000 1.104 269 R HN 0.810 nan 8.270 nan 0.000 0.451 270 L N 3.414 124.085 121.223 -0.920 0.000 2.325 270 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 270 L C -0.431 176.065 176.870 -0.623 0.000 1.023 270 L CA -1.040 53.317 54.840 -0.806 0.000 0.811 270 L CB 1.616 43.017 42.059 -1.096 0.000 1.249 270 L HN 0.671 nan 8.230 nan 0.000 0.431 271 H N 1.639 120.464 119.070 -0.409 0.000 2.489 271 H HA 0.415 4.971 4.556 -0.000 0.000 0.343 271 H C -1.241 174.043 175.328 -0.073 0.000 1.086 271 H CA -0.599 55.350 56.048 -0.164 0.000 1.198 271 H CB 1.079 30.798 29.762 -0.072 0.000 1.490 271 H HN 0.274 nan 8.280 nan 0.000 0.504 272 F N 3.592 123.183 119.950 -0.598 0.000 2.462 272 F HA 0.097 4.624 4.527 -0.000 0.000 0.360 272 F C 0.390 176.005 175.800 -0.309 0.000 1.134 272 F CA -0.363 57.451 58.000 -0.311 0.000 1.148 272 F CB 0.079 38.929 39.000 -0.250 0.000 1.147 272 F HN 0.600 nan 8.300 nan 0.000 0.550 273 D N 2.466 122.956 120.400 0.149 0.000 2.531 273 D HA 0.268 4.908 4.640 -0.000 0.000 0.239 273 D C 1.135 177.589 176.300 0.257 0.000 1.144 273 D CA 1.647 55.812 54.000 0.274 0.000 0.869 273 D CB 0.689 41.654 40.800 0.275 0.000 1.160 273 D HN 0.819 nan 8.370 nan 0.000 0.484 274 G N 1.059 109.986 108.800 0.213 0.000 2.176 274 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 274 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 274 G C -0.039 174.732 174.900 -0.214 0.000 0.979 274 G CA 0.138 45.232 45.100 -0.009 0.000 0.641 274 G HN 0.469 nan 8.290 nan 0.000 0.530 275 Y N 0.260 120.639 120.300 0.132 0.000 2.675 275 Y HA 0.740 5.290 4.550 -0.000 0.000 0.328 275 Y C 0.876 176.868 175.900 0.152 0.000 1.092 275 Y CA -0.286 57.874 58.100 0.100 0.000 1.190 275 Y CB 1.332 39.803 38.460 0.019 0.000 1.350 275 Y HN 0.208 nan 8.280 nan 0.000 0.525 276 S N 0.999 116.894 115.700 0.325 0.000 2.565 276 S HA 0.029 4.499 4.470 -0.000 0.000 0.276 276 S C 1.064 175.779 174.600 0.191 0.000 1.326 276 S CA -0.564 57.741 58.200 0.175 0.000 1.045 276 S CB 0.563 63.765 63.200 0.003 0.000 0.918 276 S HN 0.765 nan 8.310 nan 0.000 0.505 277 E N 2.627 122.963 120.200 0.227 0.000 2.333 277 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 277 E C 1.951 178.597 176.600 0.077 0.000 1.007 277 E CA 1.379 57.912 56.400 0.222 0.000 0.845 277 E CB -1.361 28.400 29.700 0.103 0.000 0.766 277 E HN 0.782 nan 8.360 nan 0.000 0.507 278 C N 0.346 119.606 119.300 -0.068 0.000 2.449 278 C HA 0.098 4.558 4.460 -0.000 0.000 0.283 278 C C 1.878 176.776 174.990 -0.154 0.000 1.453 278 C CA 0.078 59.012 59.018 -0.141 0.000 1.779 278 C CB -1.412 26.204 27.740 -0.206 0.000 1.779 278 C HN 0.271 nan 8.230 nan 0.000 0.546 279 H N 0.252 119.377 119.070 0.092 0.000 2.539 279 H HA 0.234 4.790 4.556 -0.000 0.000 0.269 279 H C -0.203 175.331 175.328 0.342 0.000 0.980 279 H CA 0.127 56.242 56.048 0.112 0.000 1.152 279 H CB -0.427 29.252 29.762 -0.139 0.000 1.407 279 H HN 0.516 nan 8.280 nan 0.000 0.564 280 D N 1.508 122.098 120.400 0.316 0.000 2.449 280 D HA 0.100 4.740 4.640 -0.000 0.000 0.236 280 D C 0.338 176.753 176.300 0.192 0.000 1.149 280 D CA 0.627 54.722 54.000 0.160 0.000 0.878 280 D CB 0.382 41.189 40.800 0.012 0.000 1.198 280 D HN 0.205 nan 8.370 nan 0.000 0.446 281 F N -1.256 118.633 119.950 -0.100 0.000 2.645 281 F HA 0.688 5.215 4.527 -0.000 0.000 0.310 281 F C -1.522 174.162 175.800 -0.193 0.000 1.102 281 F CA -1.520 56.455 58.000 -0.041 0.000 0.952 281 F CB 0.822 39.842 39.000 0.033 0.000 1.326 281 F HN 0.158 nan 8.300 nan 0.000 0.456 282 W N 2.367 123.721 121.300 0.090 0.000 2.469 282 W HA 0.702 5.362 4.660 -0.000 0.000 0.320 282 W C -0.631 175.927 176.519 0.065 0.000 1.086 282 W CA -0.719 56.624 57.345 -0.004 0.000 1.211 282 W CB 1.864 31.347 29.460 0.039 0.000 1.298 282 W HN 0.577 nan 8.180 nan 0.000 0.525 283 V N -0.105 119.916 119.914 0.178 0.000 3.102 283 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 283 V C -0.520 175.607 176.094 0.056 0.000 1.135 283 V CA -1.631 60.726 62.300 0.095 0.000 1.022 283 V CB 1.575 33.378 31.823 -0.033 0.000 1.056 283 V HN 0.612 nan 8.190 nan 0.000 0.436 284 N N 0.613 119.325 118.700 0.020 0.000 2.493 284 N HA 0.603 5.343 4.740 -0.000 0.000 0.275 284 N C 1.116 176.468 175.510 -0.264 0.000 1.186 284 N CA -0.105 52.925 53.050 -0.032 0.000 0.978 284 N CB 1.612 40.166 38.487 0.111 0.000 1.184 284 N HN 0.992 nan 8.380 nan 0.000 0.487 285 A N 1.221 123.710 122.820 -0.552 0.000 2.121 285 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 285 A C 1.182 178.569 177.584 -0.328 0.000 1.154 285 A CA 1.119 52.839 52.037 -0.529 0.000 0.679 285 A CB -0.553 18.087 19.000 -0.600 0.000 0.795 285 A HN 0.819 nan 8.150 nan 0.000 0.458 286 N N -0.137 118.398 118.700 -0.275 0.000 2.322 286 N HA 0.050 4.790 4.740 -0.000 0.000 0.216 286 N C 0.106 175.608 175.510 -0.013 0.000 1.144 286 N CA 0.498 53.552 53.050 0.007 0.000 0.830 286 N CB -0.587 38.035 38.487 0.225 0.000 1.034 286 N HN 0.123 nan 8.380 nan 0.000 0.484 287 S N 1.879 117.527 115.700 -0.087 0.000 2.537 287 S HA 0.120 4.590 4.470 -0.000 0.000 0.286 287 S C -1.266 173.257 174.600 -0.128 0.000 1.299 287 S CA -0.949 57.188 58.200 -0.105 0.000 1.067 287 S CB 0.683 63.800 63.200 -0.137 0.000 0.864 287 S HN 0.233 nan 8.310 nan 0.000 0.494 288 P HA 0.127 nan 4.420 nan 0.000 0.245 288 P C -0.111 176.961 177.300 -0.380 0.000 1.212 288 P CA 0.355 63.335 63.100 -0.200 0.000 0.774 288 P CB 0.124 31.730 31.700 -0.157 0.000 0.999 289 D N 0.465 120.639 120.400 -0.377 0.000 2.342 289 D HA 0.153 4.793 4.640 -0.000 0.000 0.221 289 D C 1.015 177.047 176.300 -0.447 0.000 1.101 289 D CA 0.198 53.946 54.000 -0.419 0.000 0.837 289 D CB 0.623 41.253 40.800 -0.284 0.000 0.938 289 D HN 0.392 nan 8.370 nan 0.000 0.508 290 I N -2.326 117.898 120.570 -0.577 0.000 2.689 290 I HA 0.492 4.662 4.170 -0.000 0.000 0.299 290 I C -0.578 175.033 176.117 -0.843 0.000 1.059 290 I CA -0.796 60.235 61.300 -0.448 0.000 1.055 290 I CB 2.483 40.440 38.000 -0.071 0.000 1.243 290 I HN -0.249 nan 8.210 nan 0.000 0.425 291 H N 1.983 120.775 119.070 -0.463 0.000 2.980 291 H HA 0.516 5.072 4.556 0.000 0.000 0.367 291 H C -2.786 171.748 175.328 -1.324 0.000 1.206 291 H CA -1.695 53.727 56.048 -1.043 0.000 1.126 291 H CB 2.285 31.166 29.762 -1.468 0.000 1.838 291 H HN 0.418 nan 8.280 nan 0.000 0.552 292 P HA 0.125 nan 4.420 nan 0.000 0.274 292 P C -0.317 176.752 177.300 -0.385 0.000 1.237 292 P CA -0.433 62.092 63.100 -0.958 0.000 0.793 292 P CB 0.471 31.807 31.700 -0.607 0.000 0.977 293 A N 1.345 123.877 122.820 -0.479 0.000 2.580 293 A HA 0.345 4.665 4.320 -0.000 0.000 0.244 293 A C 1.507 178.760 177.584 -0.551 0.000 1.045 293 A CA 1.108 52.585 52.037 -0.934 0.000 0.761 293 A CB -1.723 16.270 19.000 -1.678 0.000 0.962 293 A HN 0.900 nan 8.150 nan 0.000 0.512 294 G N 1.543 110.216 108.800 -0.212 0.000 2.259 294 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 294 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 294 G C 0.929 175.861 174.900 0.054 0.000 1.001 294 G CA 0.900 46.010 45.100 0.017 0.000 0.627 294 G HN 1.443 nan 8.290 nan 0.000 0.501 295 W N 2.042 123.304 121.300 -0.063 0.000 2.338 295 W HA -0.040 4.620 4.660 0.000 0.000 0.304 295 W C 2.328 178.786 176.519 -0.101 0.000 1.212 295 W CA 3.189 60.461 57.345 -0.121 0.000 1.264 295 W CB -0.559 28.793 29.460 -0.179 0.000 1.142 295 W HN 0.575 nan 8.180 nan 0.000 0.512 296 F N 2.063 122.013 119.950 0.000 0.000 2.171 296 F HA -0.189 4.338 4.527 0.000 0.000 0.300 296 F C 2.151 177.815 175.800 -0.228 0.000 1.090 296 F CA 1.984 59.822 58.000 -0.270 0.000 1.293 296 F CB -1.375 37.642 39.000 0.029 0.000 1.013 296 F HN 0.195 nan 8.300 nan 0.000 0.486 297 E N 1.146 120.522 120.200 -1.373 0.000 2.208 297 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 297 E C 1.584 177.898 176.600 -0.477 0.000 0.988 297 E CA 1.153 56.990 56.400 -0.938 0.000 0.828 297 E CB -0.543 28.653 29.700 -0.840 0.000 0.763 297 E HN 0.553 nan 8.360 nan 0.000 0.478 298 K N 0.604 120.745 120.400 -0.432 0.000 2.393 298 K HA 0.045 4.365 4.320 -0.000 0.000 0.193 298 K C 1.165 177.561 176.600 -0.339 0.000 1.026 298 K CA 1.195 57.302 56.287 -0.300 0.000 1.064 298 K CB 0.584 32.957 32.500 -0.213 0.000 0.833 298 K HN 0.235 nan 8.250 nan 0.000 0.521 299 T N -4.036 110.225 114.554 -0.489 0.000 3.111 299 T HA 0.231 4.581 4.350 -0.000 0.000 0.284 299 T C 1.020 175.407 174.700 -0.521 0.000 0.983 299 T CA 0.098 61.900 62.100 -0.496 0.000 0.900 299 T CB 0.973 69.371 68.868 -0.783 0.000 1.132 299 T HN 0.170 nan 8.240 nan 0.000 0.531 300 G N 1.986 110.519 108.800 -0.445 0.000 2.160 300 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 300 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 300 G C -0.265 174.328 174.900 -0.512 0.000 1.022 300 G CA -0.118 44.740 45.100 -0.403 0.000 0.741 300 G HN 0.743 nan 8.290 nan 0.000 0.508 301 H N -0.020 118.908 119.070 -0.236 0.000 2.499 301 H HA 0.407 4.963 4.556 0.000 0.000 0.340 301 H C 0.294 175.695 175.328 0.121 0.000 1.148 301 H CA -0.419 55.567 56.048 -0.103 0.000 1.215 301 H CB 1.348 30.859 29.762 -0.417 0.000 1.529 301 H HN 0.181 nan 8.280 nan 0.000 0.510 302 K N 1.928 122.492 120.400 0.274 0.000 2.205 302 K HA 0.237 4.557 4.320 -0.000 0.000 0.279 302 K C -0.350 176.301 176.600 0.086 0.000 1.027 302 K CA -0.744 55.653 56.287 0.184 0.000 0.932 302 K CB 1.569 34.130 32.500 0.103 0.000 1.032 302 K HN 0.170 nan 8.250 nan 0.000 0.466 303 L N 2.879 123.972 121.223 -0.216 0.000 2.307 303 L HA 0.126 4.466 4.340 -0.000 0.000 0.282 303 L C -0.573 176.021 176.870 -0.459 0.000 1.051 303 L CA -0.153 54.369 54.840 -0.530 0.000 0.804 303 L CB 1.325 42.652 42.059 -1.220 0.000 1.197 303 L HN 0.433 nan 8.230 nan 0.000 0.431 304 Q N 6.560 125.990 119.800 -0.616 0.000 2.360 304 Q HA 0.403 4.743 4.340 -0.000 0.000 0.254 304 Q C -2.360 173.307 176.000 -0.556 0.000 0.975 304 Q CA -1.889 53.526 55.803 -0.647 0.000 0.912 304 Q CB 1.141 29.176 28.738 -1.172 0.000 1.212 304 Q HN 0.439 nan 8.270 nan 0.000 0.452 305 P HA 0.274 nan 4.420 nan 0.000 0.275 305 P C -2.508 174.664 177.300 -0.213 0.000 1.266 305 P CA -1.624 61.164 63.100 -0.520 0.000 0.793 305 P CB -0.265 31.225 31.700 -0.351 0.000 1.074 306 P HA 0.074 nan 4.420 nan 0.000 0.267 306 P C 0.030 177.352 177.300 0.037 0.000 1.200 306 P CA 0.146 63.202 63.100 -0.073 0.000 0.772 306 P CB 0.200 31.771 31.700 -0.215 0.000 0.855 307 K N 1.896 122.171 120.400 -0.208 0.000 2.472 307 K HA 0.190 4.510 4.320 -0.000 0.000 0.280 307 K C 1.088 177.666 176.600 -0.037 0.000 1.028 307 K CA 1.090 57.198 56.287 -0.299 0.000 1.045 307 K CB -0.746 31.308 32.500 -0.743 0.000 0.902 307 K HN 0.783 nan 8.250 nan 0.000 0.478 308 G N 3.063 111.868 108.800 0.009 0.000 2.218 308 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 308 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 308 G C -0.528 174.357 174.900 -0.024 0.000 0.994 308 G CA -0.264 44.831 45.100 -0.008 0.000 0.637 308 G HN 0.599 nan 8.290 nan 0.000 0.505 309 Y N 0.567 120.857 120.300 -0.016 0.000 2.376 309 Y HA 0.693 5.243 4.550 -0.000 0.000 0.325 309 Y C 0.728 176.628 175.900 -0.001 0.000 1.199 309 Y CA -0.668 57.438 58.100 0.009 0.000 1.206 309 Y CB 1.128 39.602 38.460 0.023 0.000 1.229 309 Y HN -0.053 nan 8.280 nan 0.000 0.480 310 K N 1.353 121.858 120.400 0.175 0.000 2.144 310 K HA 0.080 4.400 4.320 -0.000 0.000 0.270 310 K C 0.984 177.661 176.600 0.128 0.000 1.005 310 K CA -0.225 56.127 56.287 0.110 0.000 0.932 310 K CB 0.912 33.456 32.500 0.074 0.000 1.021 310 K HN 0.712 nan 8.250 nan 0.000 0.462 311 E N 1.963 122.200 120.200 0.062 0.000 2.070 311 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 311 E C 0.620 177.288 176.600 0.114 0.000 1.004 311 E CA 1.510 57.935 56.400 0.041 0.000 0.805 311 E CB 0.223 29.924 29.700 0.002 0.000 0.744 311 E HN 0.628 nan 8.360 nan 0.000 0.451 312 E N -0.053 120.207 120.200 0.100 0.000 2.511 312 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 312 E C 0.967 177.635 176.600 0.113 0.000 1.066 312 E CA 0.543 57.005 56.400 0.103 0.000 0.871 312 E CB 0.160 29.901 29.700 0.069 0.000 0.863 312 E HN 0.404 nan 8.360 nan 0.000 0.520 313 E N -0.364 119.924 120.200 0.148 0.000 2.624 313 E HA 0.018 4.368 4.350 -0.000 0.000 0.210 313 E C -0.320 176.424 176.600 0.241 0.000 0.997 313 E CA -0.495 55.999 56.400 0.156 0.000 0.999 313 E CB -0.030 29.744 29.700 0.124 0.000 1.040 313 E HN -0.017 nan 8.360 nan 0.000 0.469 314 F N 2.874 122.872 119.950 0.080 0.000 2.411 314 F HA 0.362 4.889 4.527 -0.000 0.000 0.350 314 F C -0.409 175.387 175.800 -0.007 0.000 1.114 314 F CA -0.469 57.502 58.000 -0.047 0.000 1.135 314 F CB 1.477 40.309 39.000 -0.281 0.000 1.120 314 F HN 0.023 nan 8.300 nan 0.000 0.495 315 S N 5.272 120.394 115.700 -0.964 0.000 2.571 315 S HA 0.227 4.697 4.470 -0.000 0.000 0.284 315 S C 0.248 174.341 174.600 -0.846 0.000 1.128 315 S CA -0.832 56.989 58.200 -0.631 0.000 0.970 315 S CB 0.477 63.569 63.200 -0.179 0.000 1.039 315 S HN 0.883 nan 8.310 nan 0.000 0.485 316 W N 2.748 123.821 121.300 -0.378 0.000 2.318 316 W HA -0.185 4.475 4.660 -0.000 0.000 0.313 316 W C 2.895 179.409 176.519 -0.008 0.000 1.221 316 W CA 1.996 59.312 57.345 -0.049 0.000 1.266 316 W CB -0.281 29.291 29.460 0.187 0.000 1.150 316 W HN 0.948 nan 8.180 nan 0.000 0.496 317 S N -0.470 115.359 115.700 0.215 0.000 2.368 317 S HA -0.315 4.154 4.470 -0.000 0.000 0.225 317 S C 1.772 176.430 174.600 0.097 0.000 1.030 317 S CA 1.456 59.744 58.200 0.147 0.000 0.999 317 S CB -0.933 62.324 63.200 0.096 0.000 0.844 317 S HN 0.510 nan 8.310 nan 0.000 0.459 318 Q N -0.379 119.442 119.800 0.034 0.000 2.084 318 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 318 Q C 2.070 178.122 176.000 0.087 0.000 0.978 318 Q CA 1.510 57.333 55.803 0.034 0.000 0.844 318 Q CB -0.358 28.378 28.738 -0.003 0.000 0.898 318 Q HN 0.693 nan 8.270 nan 0.000 0.426 319 Y N 0.730 120.955 120.300 -0.126 0.000 2.242 319 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 319 Y C 1.748 177.713 175.900 0.108 0.000 1.137 319 Y CA 1.315 59.390 58.100 -0.042 0.000 1.181 319 Y CB -0.109 38.234 38.460 -0.194 0.000 0.989 319 Y HN 0.112 nan 8.280 nan 0.000 0.527 320 L N -0.422 120.933 121.223 0.219 0.000 2.093 320 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 320 L C 2.709 179.612 176.870 0.056 0.000 1.085 320 L CA 1.497 56.426 54.840 0.148 0.000 0.755 320 L CB -0.535 41.669 42.059 0.240 0.000 0.904 320 L HN 0.095 nan 8.230 nan 0.000 0.435 321 R N -0.094 120.443 120.500 0.062 0.000 2.081 321 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 321 R C 2.434 178.743 176.300 0.015 0.000 1.131 321 R CA 1.787 57.910 56.100 0.038 0.000 0.960 321 R CB -0.063 30.264 30.300 0.046 0.000 0.856 321 R HN 0.255 nan 8.270 nan 0.000 0.436 322 S N -0.436 115.271 115.700 0.011 0.000 2.382 322 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 322 S C 1.879 176.446 174.600 -0.054 0.000 1.027 322 S CA 1.843 60.044 58.200 0.002 0.000 0.991 322 S CB -0.165 63.069 63.200 0.056 0.000 0.823 322 S HN 0.655 nan 8.310 nan 0.000 0.469 323 T N -1.226 113.242 114.554 -0.143 0.000 3.057 323 T HA 0.154 4.504 4.350 -0.000 0.000 0.254 323 T C 0.622 175.281 174.700 -0.068 0.000 1.094 323 T CA -0.089 61.917 62.100 -0.157 0.000 1.088 323 T CB -0.104 68.570 68.868 -0.323 0.000 0.934 323 T HN 0.128 nan 8.240 nan 0.000 0.497 324 R N 0.720 121.199 120.500 -0.035 0.000 3.627 324 R HA -0.103 4.237 4.340 -0.000 0.000 0.281 324 R C 0.297 176.602 176.300 0.007 0.000 1.140 324 R CA 0.748 56.846 56.100 -0.003 0.000 0.761 324 R CB -2.810 27.490 30.300 -0.001 0.000 1.181 324 R HN 0.775 nan 8.270 nan 0.000 0.472 325 A N 0.568 123.394 122.820 0.010 0.000 2.264 325 A HA 0.495 4.815 4.320 -0.000 0.000 0.304 325 A C 0.334 177.962 177.584 0.074 0.000 1.100 325 A CA -0.383 51.679 52.037 0.043 0.000 0.839 325 A CB 0.859 19.891 19.000 0.053 0.000 1.121 325 A HN 0.272 nan 8.150 nan 0.000 0.496 326 Q N 0.615 120.461 119.800 0.077 0.000 2.271 326 Q HA 0.565 4.905 4.340 -0.000 0.000 0.258 326 Q C -0.325 175.731 176.000 0.093 0.000 0.936 326 Q CA -0.692 55.154 55.803 0.072 0.000 0.909 326 Q CB 1.330 30.099 28.738 0.051 0.000 1.253 326 Q HN 0.918 nan 8.270 nan 0.000 0.440 327 A N 3.041 125.898 122.820 0.062 0.000 2.454 327 A HA 0.499 4.819 4.320 -0.000 0.000 0.260 327 A C 0.106 177.718 177.584 0.047 0.000 1.106 327 A CA 0.198 52.241 52.037 0.009 0.000 0.780 327 A CB 0.160 19.085 19.000 -0.125 0.000 1.044 327 A HN 0.893 nan 8.150 nan 0.000 0.498 328 A N 5.523 128.414 122.820 0.118 0.000 2.580 328 A HA 0.427 4.747 4.320 -0.000 0.000 0.244 328 A C -1.748 175.906 177.584 0.117 0.000 1.045 328 A CA -0.571 51.544 52.037 0.129 0.000 0.761 328 A CB -0.614 18.579 19.000 0.322 0.000 0.962 328 A HN 0.702 nan 8.150 nan 0.000 0.512 329 P HA 0.089 nan 4.420 nan 0.000 0.269 329 P C 0.309 177.664 177.300 0.092 0.000 1.209 329 P CA -0.157 62.970 63.100 0.045 0.000 0.776 329 P CB 0.709 32.461 31.700 0.087 0.000 0.876 330 K N 1.044 121.545 120.400 0.168 0.000 2.113 330 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 330 K C 2.039 178.786 176.600 0.244 0.000 1.047 330 K CA 1.649 58.077 56.287 0.236 0.000 0.928 330 K CB -0.518 32.082 32.500 0.166 0.000 0.716 330 K HN 0.683 nan 8.250 nan 0.000 0.446 331 H N 0.616 119.748 119.070 0.103 0.000 2.545 331 H HA -0.046 4.510 4.556 -0.000 0.000 0.282 331 H C 1.636 176.949 175.328 -0.025 0.000 1.020 331 H CA 0.770 56.849 56.048 0.052 0.000 1.243 331 H CB -0.317 29.451 29.762 0.011 0.000 1.377 331 H HN 0.193 nan 8.280 nan 0.000 0.581 332 L N -0.165 120.659 121.223 -0.665 0.000 2.291 332 L HA 0.014 4.354 4.340 -0.000 0.000 0.214 332 L C 0.263 176.835 176.870 -0.496 0.000 1.120 332 L CA 0.389 54.748 54.840 -0.802 0.000 0.799 332 L CB -0.225 40.940 42.059 -1.491 0.000 0.925 332 L HN 0.026 nan 8.230 nan 0.000 0.446 333 F N -0.773 119.121 119.950 -0.095 0.000 2.405 333 F HA 0.135 4.662 4.527 0.000 0.000 0.355 333 F C 1.173 176.971 175.800 -0.004 0.000 1.121 333 F CA -0.654 57.332 58.000 -0.023 0.000 1.112 333 F CB 1.107 40.077 39.000 -0.051 0.000 1.126 333 F HN -0.287 nan 8.300 nan 0.000 0.481 334 V N -0.439 119.556 119.914 0.134 0.000 2.809 334 V HA -0.026 4.094 4.120 -0.000 0.000 0.256 334 V C 0.708 176.867 176.094 0.108 0.000 1.080 334 V CA 1.000 63.365 62.300 0.108 0.000 1.102 334 V CB -0.282 31.587 31.823 0.077 0.000 0.705 334 V HN 0.601 nan 8.190 nan 0.000 0.475 335 S N 0.365 116.123 115.700 0.097 0.000 2.733 335 S HA 0.505 4.975 4.470 -0.000 0.000 0.307 335 S C 0.004 174.651 174.600 0.079 0.000 1.127 335 S CA -0.555 57.689 58.200 0.074 0.000 1.097 335 S CB 1.147 64.359 63.200 0.021 0.000 1.003 335 S HN 0.615 nan 8.310 nan 0.000 0.477 336 Q N 2.373 122.193 119.800 0.034 0.000 2.110 336 Q HA 0.304 4.644 4.340 -0.000 0.000 0.232 336 Q C -0.006 175.937 176.000 -0.096 0.000 0.810 336 Q CA -0.308 55.450 55.803 -0.074 0.000 1.083 336 Q CB 0.822 29.452 28.738 -0.181 0.000 1.193 336 Q HN 0.765 nan 8.270 nan 0.000 0.471 337 S N 0.073 115.825 115.700 0.086 0.000 3.698 337 S HA -0.215 4.255 4.470 -0.000 0.000 0.338 337 S C 0.197 174.831 174.600 0.057 0.000 1.089 337 S CA 1.087 59.357 58.200 0.117 0.000 0.991 337 S CB -1.651 61.664 63.200 0.192 0.000 0.909 337 S HN 0.678 nan 8.310 nan 0.000 0.485 338 H N -0.908 118.253 119.070 0.151 0.000 2.740 338 H HA 0.293 4.849 4.556 -0.000 0.000 0.265 338 H C 0.796 176.186 175.328 0.104 0.000 0.978 338 H CA 0.108 56.224 56.048 0.113 0.000 1.198 338 H CB 0.642 30.466 29.762 0.104 0.000 1.467 338 H HN 0.275 nan 8.280 nan 0.000 0.511 339 S N 1.789 117.615 115.700 0.211 0.000 2.586 339 S HA 0.170 4.640 4.470 -0.000 0.000 0.274 339 S C -2.204 172.485 174.600 0.148 0.000 1.281 339 S CA -1.280 57.017 58.200 0.162 0.000 1.035 339 S CB 1.002 64.287 63.200 0.143 0.000 0.962 339 S HN 0.085 nan 8.310 nan 0.000 0.512 340 P HA 0.053 nan 4.420 nan 0.000 0.264 340 P C -2.250 175.134 177.300 0.139 0.000 1.173 340 P CA -0.595 62.580 63.100 0.124 0.000 0.761 340 P CB -0.211 31.556 31.700 0.111 0.000 0.794 341 P HA 0.221 nan 4.420 nan 0.000 0.277 341 P C -2.557 174.852 177.300 0.181 0.000 1.271 341 P CA -1.754 61.446 63.100 0.167 0.000 0.795 341 P CB -0.639 31.155 31.700 0.156 0.000 1.101 342 P HA 0.222 nan 4.420 nan 0.000 0.281 342 P C 0.035 177.485 177.300 0.251 0.000 1.286 342 P CA -0.183 63.055 63.100 0.230 0.000 0.772 342 P CB 0.285 32.147 31.700 0.270 0.000 0.862 343 L N 3.507 124.878 121.223 0.246 0.000 2.700 343 L HA 0.024 4.364 4.340 -0.000 0.000 0.276 343 L C 1.717 178.707 176.870 0.199 0.000 1.200 343 L CA 1.706 56.713 54.840 0.279 0.000 0.951 343 L CB -0.806 41.462 42.059 0.347 0.000 1.226 343 L HN 0.871 nan 8.230 nan 0.000 0.489 344 G N 2.967 111.824 108.800 0.094 0.000 2.213 344 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.236 344 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.236 344 G C 0.097 174.700 174.900 -0.494 0.000 0.991 344 G CA -0.460 44.456 45.100 -0.308 0.000 0.629 344 G HN 0.413 nan 8.290 nan 0.000 0.517 345 F N 2.903 122.641 119.950 -0.353 0.000 2.350 345 F HA 0.523 5.050 4.527 -0.000 0.000 0.365 345 F C 0.782 176.427 175.800 -0.260 0.000 1.122 345 F CA -0.319 57.398 58.000 -0.472 0.000 1.139 345 F CB 1.081 39.586 39.000 -0.825 0.000 1.220 345 F HN -0.005 nan 8.300 nan 0.000 0.499 346 Q N 2.434 122.174 119.800 -0.100 0.000 2.266 346 Q HA 0.373 4.713 4.340 -0.000 0.000 0.261 346 Q C -0.362 175.622 176.000 -0.026 0.000 0.985 346 Q CA -1.059 54.724 55.803 -0.034 0.000 0.873 346 Q CB 2.920 31.634 28.738 -0.040 0.000 1.306 346 Q HN 0.293 nan 8.270 nan 0.000 0.447 347 V N 1.630 121.550 119.914 0.010 0.000 2.625 347 V HA 0.032 4.152 4.120 -0.000 0.000 0.305 347 V C 1.384 177.475 176.094 -0.005 0.000 1.055 347 V CA 2.105 64.412 62.300 0.012 0.000 1.209 347 V CB -0.126 31.705 31.823 0.014 0.000 0.877 347 V HN 1.162 nan 8.190 nan 0.000 0.489 348 G N 3.937 112.737 108.800 0.000 0.000 2.194 348 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 348 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 348 G C 0.153 175.057 174.900 0.007 0.000 0.987 348 G CA 0.133 45.237 45.100 0.007 0.000 0.635 348 G HN 0.537 nan 8.290 nan 0.000 0.520 349 M N 0.582 120.167 119.600 -0.024 0.000 2.228 349 M HA 0.477 4.957 4.480 -0.000 0.000 0.326 349 M C 0.682 176.974 176.300 -0.013 0.000 1.122 349 M CA 0.419 55.688 55.300 -0.051 0.000 1.161 349 M CB 0.831 33.346 32.600 -0.141 0.000 1.437 349 M HN 0.102 nan 8.290 nan 0.000 0.465 350 K N 1.954 122.352 120.400 -0.005 0.000 2.295 350 K HA 0.905 5.225 4.320 -0.000 0.000 0.239 350 K C -1.156 175.422 176.600 -0.036 0.000 0.991 350 K CA -0.816 55.518 56.287 0.078 0.000 0.845 350 K CB 2.287 34.958 32.500 0.284 0.000 1.197 350 K HN 0.653 nan 8.250 nan 0.000 0.441 351 L N -2.846 118.409 121.223 0.054 0.000 3.041 351 L HA 0.484 4.824 4.340 -0.000 0.000 0.278 351 L C -1.696 175.298 176.870 0.206 0.000 1.051 351 L CA -1.122 53.748 54.840 0.050 0.000 0.957 351 L CB 1.658 43.855 42.059 0.230 0.000 1.538 351 L HN 0.469 nan 8.230 nan 0.000 0.393 352 E N 0.599 120.917 120.200 0.197 0.000 2.151 352 E HA 0.751 5.101 4.350 -0.000 0.000 0.275 352 E C -0.960 175.771 176.600 0.218 0.000 0.936 352 E CA -0.840 55.728 56.400 0.280 0.000 0.777 352 E CB 2.122 32.021 29.700 0.332 0.000 1.108 352 E HN 0.793 nan 8.360 nan 0.000 0.401 353 A N 2.495 125.446 122.820 0.217 0.000 2.386 353 A HA 0.487 4.807 4.320 -0.000 0.000 0.311 353 A C -0.468 177.367 177.584 0.418 0.000 1.068 353 A CA -0.723 51.465 52.037 0.251 0.000 0.743 353 A CB 1.246 20.256 19.000 0.018 0.000 1.258 353 A HN 0.410 nan 8.150 nan 0.000 0.429 354 V N 2.267 122.430 119.914 0.415 0.000 2.529 354 V HA 0.038 4.158 4.120 -0.000 0.000 0.292 354 V C 0.389 176.718 176.094 0.392 0.000 1.028 354 V CA 0.030 62.528 62.300 0.331 0.000 1.074 354 V CB 0.792 32.786 31.823 0.286 0.000 0.958 354 V HN 0.879 nan 8.190 nan 0.000 0.481 355 D N 4.427 124.860 120.400 0.055 0.000 2.348 355 D HA 0.078 4.718 4.640 -0.000 0.000 0.259 355 D C 1.277 177.473 176.300 -0.173 0.000 1.296 355 D CA 0.089 53.901 54.000 -0.312 0.000 0.931 355 D CB 0.444 40.814 40.800 -0.716 0.000 1.067 355 D HN 0.423 nan 8.370 nan 0.000 0.503 356 R N 2.876 123.283 120.500 -0.154 0.000 2.237 356 R HA 0.027 4.367 4.340 -0.000 0.000 0.219 356 R C 1.726 177.910 176.300 -0.194 0.000 1.080 356 R CA 0.881 56.799 56.100 -0.303 0.000 0.995 356 R CB 0.135 30.064 30.300 -0.617 0.000 0.875 356 R HN 0.506 nan 8.270 nan 0.000 0.462 357 M N -0.222 119.303 119.600 -0.126 0.000 2.509 357 M HA 0.035 4.515 4.480 -0.000 0.000 0.250 357 M C -0.070 176.169 176.300 -0.102 0.000 1.132 357 M CA 0.669 55.921 55.300 -0.080 0.000 1.080 357 M CB 0.574 33.173 32.600 -0.002 0.000 1.408 357 M HN -0.028 nan 8.290 nan 0.000 0.484 358 N N 0.469 119.069 118.700 -0.167 0.000 2.791 358 N HA 0.219 4.959 4.740 -0.000 0.000 0.265 358 N C -2.367 173.053 175.510 -0.151 0.000 1.580 358 N CA -0.860 52.085 53.050 -0.174 0.000 0.809 358 N CB 0.921 39.253 38.487 -0.259 0.000 1.178 358 N HN -0.056 nan 8.380 nan 0.000 0.499 359 P HA -0.051 nan 4.420 nan 0.000 0.236 359 P C 1.141 178.419 177.300 -0.036 0.000 1.172 359 P CA 0.889 63.943 63.100 -0.075 0.000 0.759 359 P CB 0.171 31.826 31.700 -0.075 0.000 0.843 360 S N -2.032 113.638 115.700 -0.050 0.000 2.575 360 S HA 0.131 4.601 4.470 -0.000 0.000 0.215 360 S C 0.550 175.140 174.600 -0.016 0.000 0.966 360 S CA -0.163 58.023 58.200 -0.023 0.000 0.911 360 S CB -0.602 62.580 63.200 -0.031 0.000 0.780 360 S HN 0.042 nan 8.310 nan 0.000 0.514 361 L N 2.381 123.574 121.223 -0.050 0.000 2.296 361 L HA 0.593 4.933 4.340 -0.000 0.000 0.286 361 L C -0.970 175.903 176.870 0.005 0.000 1.023 361 L CA -0.856 53.948 54.840 -0.060 0.000 0.812 361 L CB 1.836 43.789 42.059 -0.176 0.000 1.223 361 L HN -0.012 nan 8.230 nan 0.000 0.421 362 V N 2.243 122.201 119.914 0.072 0.000 2.417 362 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 362 V C -0.183 175.998 176.094 0.145 0.000 1.024 362 V CA -0.446 61.950 62.300 0.161 0.000 0.861 362 V CB 1.558 33.518 31.823 0.227 0.000 0.985 362 V HN 0.894 nan 8.190 nan 0.000 0.436 363 C N 3.081 122.512 119.300 0.218 0.000 2.889 363 C HA 0.586 5.046 4.460 -0.000 0.000 0.307 363 C C 0.154 175.248 174.990 0.172 0.000 1.251 363 C CA -1.120 57.998 59.018 0.167 0.000 1.593 363 C CB 1.616 29.491 27.740 0.225 0.000 2.104 363 C HN 0.571 nan 8.230 nan 0.000 0.476 364 V N 2.462 122.362 119.914 -0.024 0.000 2.452 364 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 364 V C 0.716 176.852 176.094 0.070 0.000 0.995 364 V CA 1.049 63.313 62.300 -0.060 0.000 1.116 364 V CB -0.517 30.901 31.823 -0.674 0.000 0.954 364 V HN 1.109 nan 8.190 nan 0.000 0.473 365 A N 4.966 127.873 122.820 0.146 0.000 2.485 365 A HA 0.999 5.319 4.320 -0.000 0.000 0.292 365 A C -0.250 177.380 177.584 0.076 0.000 1.147 365 A CA -0.328 51.659 52.037 -0.083 0.000 0.750 365 A CB 2.210 20.945 19.000 -0.442 0.000 1.331 365 A HN 0.941 nan 8.150 nan 0.000 0.419 366 S N -0.802 114.907 115.700 0.015 0.000 2.564 366 S HA 0.638 5.108 4.470 -0.000 0.000 0.274 366 S C -0.942 173.676 174.600 0.030 0.000 1.124 366 S CA -0.710 57.536 58.200 0.078 0.000 0.869 366 S CB 1.156 64.446 63.200 0.151 0.000 1.105 366 S HN 0.950 nan 8.310 nan 0.000 0.472 367 V N 2.702 122.629 119.914 0.022 0.000 2.439 367 V HA 0.307 4.427 4.120 -0.000 0.000 0.271 367 V C 1.373 177.477 176.094 0.017 0.000 1.040 367 V CA 0.497 62.807 62.300 0.016 0.000 1.002 367 V CB 0.374 32.179 31.823 -0.030 0.000 1.000 367 V HN 1.193 nan 8.190 nan 0.000 0.477 368 T N -0.650 113.900 114.554 -0.006 0.000 3.010 368 T HA 0.242 4.592 4.350 -0.000 0.000 0.257 368 T C 0.099 174.810 174.700 0.019 0.000 1.020 368 T CA -0.126 61.961 62.100 -0.021 0.000 0.938 368 T CB 0.335 69.148 68.868 -0.090 0.000 1.049 368 T HN 0.556 nan 8.240 nan 0.000 0.522 369 D N 0.189 120.620 120.400 0.053 0.000 2.836 369 D HA 0.428 5.068 4.640 -0.000 0.000 0.215 369 D C -1.808 174.676 176.300 0.307 0.000 1.255 369 D CA -0.380 53.744 54.000 0.206 0.000 0.822 369 D CB 2.469 43.427 40.800 0.262 0.000 1.656 369 D HN 0.010 nan 8.370 nan 0.000 0.511 370 V N 2.804 122.959 119.914 0.402 0.000 2.483 370 V HA 0.577 4.697 4.120 -0.000 0.000 0.297 370 V C -0.406 175.972 176.094 0.473 0.000 1.027 370 V CA -0.698 61.860 62.300 0.431 0.000 0.855 370 V CB 1.878 33.873 31.823 0.286 0.000 0.995 370 V HN 0.434 nan 8.190 nan 0.000 0.424 371 V N 4.291 124.505 119.914 0.500 0.000 2.482 371 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 371 V C 0.197 176.446 176.094 0.259 0.000 1.026 371 V CA -0.430 62.097 62.300 0.378 0.000 0.856 371 V CB 1.111 33.127 31.823 0.322 0.000 1.001 371 V HN 1.017 nan 8.190 nan 0.000 0.424 372 D N 3.327 123.859 120.400 0.220 0.000 3.608 372 D HA -0.269 4.370 4.640 -0.000 0.000 0.152 372 D C 1.593 177.998 176.300 0.175 0.000 0.971 372 D CA 2.055 56.158 54.000 0.173 0.000 1.072 372 D CB -0.707 40.174 40.800 0.135 0.000 0.507 372 D HN 0.830 nan 8.370 nan 0.000 0.520 373 S N 0.783 116.567 115.700 0.140 0.000 2.603 373 S HA 0.180 4.650 4.470 -0.000 0.000 0.220 373 S C 0.813 175.488 174.600 0.126 0.000 0.967 373 S CA 0.394 58.674 58.200 0.133 0.000 0.920 373 S CB 0.346 63.604 63.200 0.097 0.000 0.773 373 S HN 0.295 nan 8.310 nan 0.000 0.529 374 R N 0.412 121.005 120.500 0.154 0.000 2.832 374 R HA 0.716 5.056 4.340 -0.000 0.000 0.271 374 R C -1.157 175.354 176.300 0.352 0.000 0.996 374 R CA -0.899 55.274 56.100 0.121 0.000 0.977 374 R CB 1.364 31.726 30.300 0.103 0.000 1.168 374 R HN 0.426 nan 8.270 nan 0.000 0.482 375 F N -0.484 119.632 119.950 0.276 0.000 2.599 375 F HA 0.566 5.093 4.527 -0.000 0.000 0.311 375 F C -1.392 174.336 175.800 -0.121 0.000 1.076 375 F CA -1.595 56.493 58.000 0.146 0.000 0.937 375 F CB 0.888 39.867 39.000 -0.036 0.000 1.282 375 F HN 0.192 nan 8.300 nan 0.000 0.460 376 L N 3.046 124.023 121.223 -0.410 0.000 2.276 376 L HA 0.665 5.005 4.340 -0.000 0.000 0.286 376 L C -0.914 175.768 176.870 -0.313 0.000 1.061 376 L CA -0.555 53.782 54.840 -0.839 0.000 0.807 376 L CB 1.379 42.735 42.059 -1.171 0.000 1.177 376 L HN 0.620 nan 8.230 nan 0.000 0.429 377 V N 5.285 124.953 119.914 -0.410 0.000 2.383 377 V HA 0.309 4.429 4.120 -0.000 0.000 0.275 377 V C -0.583 175.239 176.094 -0.453 0.000 1.036 377 V CA -0.529 61.523 62.300 -0.413 0.000 0.889 377 V CB 0.955 32.382 31.823 -0.660 0.000 0.985 377 V HN 0.867 nan 8.190 nan 0.000 0.459 378 H N 4.364 123.187 119.070 -0.413 0.000 2.572 378 H HA 0.585 5.141 4.556 -0.000 0.000 0.359 378 H C -1.266 173.867 175.328 -0.324 0.000 1.134 378 H CA -0.882 55.019 56.048 -0.244 0.000 1.187 378 H CB 1.338 31.052 29.762 -0.080 0.000 1.597 378 H HN 0.452 nan 8.280 nan 0.000 0.524 379 F N 2.896 122.538 119.950 -0.512 0.000 2.404 379 F HA 0.162 4.689 4.527 0.000 0.000 0.358 379 F C 0.176 175.856 175.800 -0.199 0.000 1.120 379 F CA -0.687 57.162 58.000 -0.252 0.000 1.144 379 F CB 0.493 39.367 39.000 -0.212 0.000 1.133 379 F HN 0.565 nan 8.300 nan 0.000 0.495 380 D N 3.087 123.548 120.400 0.102 0.000 2.502 380 D HA -0.060 4.580 4.640 -0.000 0.000 0.249 380 D C 0.865 177.234 176.300 0.114 0.000 1.188 380 D CA 1.070 55.158 54.000 0.147 0.000 0.890 380 D CB 0.049 40.947 40.800 0.163 0.000 1.140 380 D HN 0.570 nan 8.370 nan 0.000 0.505 381 N N 0.903 119.659 118.700 0.093 0.000 2.850 381 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 381 N C -1.317 174.025 175.510 -0.280 0.000 1.060 381 N CA 0.653 53.658 53.050 -0.074 0.000 0.825 381 N CB -0.966 37.426 38.487 -0.159 0.000 1.132 381 N HN 0.450 nan 8.380 nan 0.000 0.564 382 W N 0.804 122.128 121.300 0.040 0.000 2.703 382 W HA 0.453 5.113 4.660 -0.000 0.000 0.359 382 W C 0.526 177.167 176.519 0.204 0.000 1.168 382 W CA -0.478 56.922 57.345 0.092 0.000 1.177 382 W CB 0.171 29.649 29.460 0.031 0.000 1.434 382 W HN 0.039 nan 8.180 nan 0.000 0.618 383 D N -0.035 120.672 120.400 0.513 0.000 2.348 383 D HA -0.030 4.610 4.640 -0.000 0.000 0.249 383 D C 0.852 177.395 176.300 0.405 0.000 1.110 383 D CA -0.185 54.050 54.000 0.393 0.000 0.967 383 D CB 0.743 41.705 40.800 0.269 0.000 1.139 383 D HN 0.581 nan 8.370 nan 0.000 0.466 384 D N -0.095 120.504 120.400 0.331 0.000 2.384 384 D HA -0.187 4.453 4.640 -0.000 0.000 0.222 384 D C 1.338 177.719 176.300 0.135 0.000 0.976 384 D CA 1.281 55.453 54.000 0.288 0.000 0.915 384 D CB -0.526 40.407 40.800 0.222 0.000 0.896 384 D HN 0.510 nan 8.370 nan 0.000 0.523 385 T N -2.231 112.318 114.554 -0.009 0.000 2.897 385 T HA -0.209 4.141 4.350 -0.000 0.000 0.271 385 T C 1.532 175.999 174.700 -0.388 0.000 1.084 385 T CA 0.831 62.756 62.100 -0.291 0.000 1.123 385 T CB -0.756 67.841 68.868 -0.452 0.000 0.865 385 T HN 0.170 nan 8.240 nan 0.000 0.496 386 Y N 1.256 121.584 120.300 0.047 0.000 2.500 386 Y HA 0.311 4.861 4.550 -0.000 0.000 0.270 386 Y C 0.739 176.791 175.900 0.253 0.000 1.134 386 Y CA -1.305 56.816 58.100 0.035 0.000 1.293 386 Y CB -0.313 38.052 38.460 -0.158 0.000 1.063 386 Y HN 0.193 nan 8.280 nan 0.000 0.534 387 D N 0.397 120.975 120.400 0.296 0.000 2.423 387 D HA 0.123 4.763 4.640 -0.000 0.000 0.238 387 D C -0.540 175.832 176.300 0.121 0.000 1.142 387 D CA 0.658 54.740 54.000 0.136 0.000 0.884 387 D CB 0.316 41.154 40.800 0.063 0.000 1.199 387 D HN 0.241 nan 8.370 nan 0.000 0.438 388 Y N -1.967 118.319 120.300 -0.022 0.000 2.571 388 Y HA 0.568 5.118 4.550 0.000 0.000 0.341 388 Y C -1.422 174.380 175.900 -0.163 0.000 1.076 388 Y CA -1.691 56.383 58.100 -0.042 0.000 1.029 388 Y CB 0.377 38.846 38.460 0.016 0.000 1.308 388 Y HN 0.260 nan 8.280 nan 0.000 0.461 389 W N 1.320 122.693 121.300 0.122 0.000 2.315 389 W HA 0.628 5.288 4.660 -0.000 0.000 0.316 389 W C -0.483 175.987 176.519 -0.082 0.000 1.211 389 W CA 0.058 57.383 57.345 -0.034 0.000 1.201 389 W CB 1.418 30.857 29.460 -0.035 0.000 1.184 389 W HN 0.710 nan 8.180 nan 0.000 0.544 390 C N 2.543 121.742 119.300 -0.169 0.000 3.044 390 C HA 0.563 5.023 4.460 -0.000 0.000 0.315 390 C C -0.375 174.146 174.990 -0.780 0.000 1.320 390 C CA -0.452 58.287 59.018 -0.465 0.000 1.582 390 C CB 1.733 29.023 27.740 -0.750 0.000 2.039 390 C HN 0.689 nan 8.230 nan 0.000 0.466 391 D N -0.341 119.737 120.400 -0.536 0.000 2.531 391 D HA 0.451 5.091 4.640 -0.000 0.000 0.244 391 D C -2.473 173.706 176.300 -0.203 0.000 1.090 391 D CA -1.667 52.087 54.000 -0.411 0.000 0.989 391 D CB 0.319 41.034 40.800 -0.142 0.000 1.433 391 D HN 0.065 nan 8.370 nan 0.000 0.492 392 P HA -0.123 nan 4.420 nan 0.000 0.218 392 P C 0.897 178.242 177.300 0.075 0.000 1.146 392 P CA 1.844 64.941 63.100 -0.004 0.000 0.820 392 P CB 0.061 31.837 31.700 0.126 0.000 0.778 393 S N -2.780 112.945 115.700 0.041 0.000 2.597 393 S HA 0.136 4.606 4.470 -0.000 0.000 0.224 393 S C 0.799 175.378 174.600 -0.035 0.000 0.955 393 S CA -0.466 57.758 58.200 0.039 0.000 0.933 393 S CB -0.868 62.360 63.200 0.046 0.000 0.788 393 S HN 0.001 nan 8.310 nan 0.000 0.488 394 S N 3.017 118.692 115.700 -0.042 0.000 2.537 394 S HA 0.216 4.686 4.470 -0.000 0.000 0.286 394 S C -1.550 172.911 174.600 -0.232 0.000 1.299 394 S CA -0.994 57.148 58.200 -0.096 0.000 1.067 394 S CB 0.635 63.845 63.200 0.017 0.000 0.864 394 S HN 0.227 nan 8.310 nan 0.000 0.494 395 P HA 0.046 nan 4.420 nan 0.000 0.233 395 P C -0.086 176.814 177.300 -0.666 0.000 1.167 395 P CA 0.834 63.508 63.100 -0.709 0.000 0.770 395 P CB -0.052 30.944 31.700 -1.173 0.000 0.837 396 Y N -0.242 119.930 120.300 -0.212 0.000 2.457 396 Y HA 0.243 4.793 4.550 -0.000 0.000 0.263 396 Y C 1.409 177.217 175.900 -0.153 0.000 1.164 396 Y CA -0.686 57.335 58.100 -0.131 0.000 1.274 396 Y CB -0.430 38.007 38.460 -0.037 0.000 1.097 396 Y HN -0.031 nan 8.280 nan 0.000 0.523 397 I N -2.613 117.830 120.570 -0.213 0.000 2.646 397 I HA 0.619 4.789 4.170 -0.000 0.000 0.299 397 I C -0.719 175.027 176.117 -0.618 0.000 1.036 397 I CA -0.854 60.373 61.300 -0.122 0.000 1.074 397 I CB 2.261 40.442 38.000 0.302 0.000 1.258 397 I HN -0.137 nan 8.210 nan 0.000 0.430 398 H N 2.499 121.466 119.070 -0.171 0.000 2.996 398 H HA 0.457 5.013 4.556 -0.000 0.000 0.368 398 H C -2.786 172.061 175.328 -0.801 0.000 1.185 398 H CA -1.501 54.130 56.048 -0.694 0.000 1.160 398 H CB 2.482 31.758 29.762 -0.811 0.000 1.820 398 H HN 0.441 nan 8.280 nan 0.000 0.547 399 P HA -0.017 nan 4.420 nan 0.000 0.272 399 P C 0.210 177.352 177.300 -0.263 0.000 1.223 399 P CA -0.393 62.303 63.100 -0.673 0.000 0.784 399 P CB 0.872 32.232 31.700 -0.567 0.000 0.923 400 V N 2.141 121.829 119.914 -0.377 0.000 2.644 400 V HA 0.098 4.218 4.120 -0.000 0.000 0.303 400 V C 1.847 177.734 176.094 -0.345 0.000 1.058 400 V CA 2.396 64.283 62.300 -0.688 0.000 1.228 400 V CB -0.944 30.262 31.823 -1.029 0.000 0.861 400 V HN 1.110 nan 8.190 nan 0.000 0.484 401 G N 4.323 113.040 108.800 -0.139 0.000 2.218 401 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.216 401 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.216 401 G C 0.519 175.458 174.900 0.064 0.000 0.994 401 G CA 0.541 45.648 45.100 0.011 0.000 0.637 401 G HN 0.841 nan 8.290 nan 0.000 0.505 402 W N 1.027 122.277 121.300 -0.084 0.000 2.315 402 W HA -0.155 4.505 4.660 -0.000 0.000 0.323 402 W C 2.595 179.066 176.519 -0.081 0.000 1.233 402 W CA 3.065 60.345 57.345 -0.109 0.000 1.267 402 W CB -0.759 28.608 29.460 -0.155 0.000 1.160 402 W HN 0.376 nan 8.180 nan 0.000 0.474 403 C N 0.375 119.757 119.300 0.136 0.000 2.413 403 C HA -0.250 4.210 4.460 -0.000 0.000 0.277 403 C C 2.672 177.571 174.990 -0.152 0.000 1.265 403 C CA 1.779 60.779 59.018 -0.029 0.000 1.752 403 C CB -1.595 26.255 27.740 0.183 0.000 1.998 403 C HN 0.657 nan 8.230 nan 0.000 0.489 404 Q N 1.049 120.816 119.800 -0.055 0.000 2.269 404 Q HA -0.014 4.326 4.340 -0.000 0.000 0.201 404 Q C 1.567 177.492 176.000 -0.124 0.000 0.946 404 Q CA 1.479 57.251 55.803 -0.052 0.000 0.877 404 Q CB -0.458 28.302 28.738 0.035 0.000 0.963 404 Q HN 0.487 nan 8.270 nan 0.000 0.472 405 K N -0.056 120.229 120.400 -0.191 0.000 2.486 405 K HA 0.045 4.365 4.320 -0.000 0.000 0.194 405 K C 1.296 177.703 176.600 -0.321 0.000 1.033 405 K CA 0.588 56.743 56.287 -0.220 0.000 1.004 405 K CB 0.346 32.728 32.500 -0.196 0.000 0.798 405 K HN 0.242 nan 8.250 nan 0.000 0.495 406 Q N -0.933 118.598 119.800 -0.449 0.000 2.281 406 Q HA 0.142 4.482 4.340 -0.000 0.000 0.215 406 Q C 0.868 176.694 176.000 -0.290 0.000 0.867 406 Q CA 0.599 56.111 55.803 -0.486 0.000 0.940 406 Q CB 1.392 29.583 28.738 -0.911 0.000 1.111 406 Q HN 0.386 nan 8.270 nan 0.000 0.513 407 G N 1.978 110.652 108.800 -0.210 0.000 2.160 407 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 407 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 407 G C 0.142 174.978 174.900 -0.106 0.000 1.008 407 G CA 0.461 45.485 45.100 -0.127 0.000 0.724 407 G HN 0.117 nan 8.290 nan 0.000 0.514 408 K N 0.972 121.292 120.400 -0.134 0.000 2.159 408 K HA 0.450 4.770 4.320 -0.000 0.000 0.266 408 K C -2.235 174.360 176.600 -0.007 0.000 0.975 408 K CA -2.016 54.228 56.287 -0.070 0.000 0.865 408 K CB 1.660 34.105 32.500 -0.091 0.000 1.087 408 K HN 0.043 nan 8.250 nan 0.000 0.446 409 P HA 0.002 nan 4.420 nan 0.000 0.266 409 P C -0.540 176.784 177.300 0.040 0.000 1.215 409 P CA -0.423 62.689 63.100 0.021 0.000 0.763 409 P CB 0.405 32.111 31.700 0.009 0.000 0.806 410 L N 4.374 125.620 121.223 0.038 0.000 2.276 410 L HA 0.326 4.666 4.340 -0.000 0.000 0.286 410 L C -0.016 176.811 176.870 -0.072 0.000 1.061 410 L CA 0.259 55.114 54.840 0.025 0.000 0.807 410 L CB 0.770 42.866 42.059 0.062 0.000 1.177 410 L HN 0.235 nan 8.230 nan 0.000 0.429 411 T N 7.836 122.342 114.554 -0.082 0.000 2.761 411 T HA 0.372 4.721 4.350 -0.000 0.000 0.296 411 T C -2.360 172.171 174.700 -0.282 0.000 0.934 411 T CA -0.688 61.337 62.100 -0.125 0.000 1.091 411 T CB 0.605 69.425 68.868 -0.080 0.000 0.896 411 T HN 0.529 nan 8.240 nan 0.000 0.515 412 P HA 0.411 nan 4.420 nan 0.000 0.281 412 P C -2.811 174.237 177.300 -0.420 0.000 1.281 412 P CA -2.294 60.333 63.100 -0.788 0.000 0.811 412 P CB -0.370 30.882 31.700 -0.747 0.000 1.154 413 P HA 0.020 nan 4.420 nan 0.000 0.266 413 P C 0.049 177.242 177.300 -0.178 0.000 1.193 413 P CA 0.264 63.235 63.100 -0.214 0.000 0.770 413 P CB 0.088 31.664 31.700 -0.208 0.000 0.836 414 Q N 2.251 121.755 119.800 -0.494 0.000 2.269 414 Q HA -0.109 4.231 4.340 -0.000 0.000 0.300 414 Q C -0.219 175.568 176.000 -0.356 0.000 1.070 414 Q CA 0.656 55.994 55.803 -0.776 0.000 0.957 414 Q CB -0.275 27.413 28.738 -1.750 0.000 1.131 414 Q HN 0.429 nan 8.270 nan 0.000 0.377 415 D N 1.970 122.244 120.400 -0.210 0.000 2.981 415 D HA -0.251 4.389 4.640 -0.000 0.000 0.223 415 D C -1.129 175.160 176.300 -0.019 0.000 1.151 415 D CA 0.776 54.711 54.000 -0.108 0.000 0.827 415 D CB -1.655 39.061 40.800 -0.140 0.000 1.101 415 D HN 0.524 nan 8.370 nan 0.000 0.426 416 Y N 0.710 120.941 120.300 -0.115 0.000 2.425 416 Y HA 0.357 4.907 4.550 -0.000 0.000 0.331 416 Y C -1.865 174.021 175.900 -0.024 0.000 1.157 416 Y CA -1.672 56.394 58.100 -0.058 0.000 1.372 416 Y CB 0.687 39.100 38.460 -0.078 0.000 1.253 416 Y HN -0.129 nan 8.280 nan 0.000 0.536 417 P HA 0.091 nan 4.420 nan 0.000 0.276 417 P C -0.771 176.389 177.300 -0.233 0.000 1.230 417 P CA 0.103 63.029 63.100 -0.289 0.000 0.776 417 P CB 0.518 32.036 31.700 -0.304 0.000 0.888 418 D N 2.842 123.200 120.400 -0.070 0.000 2.746 418 D HA -0.122 4.518 4.640 -0.000 0.000 0.241 418 D C -1.503 174.865 176.300 0.113 0.000 1.140 418 D CA 0.241 54.245 54.000 0.005 0.000 0.707 418 D CB -0.789 40.002 40.800 -0.015 0.000 1.034 418 D HN 0.243 nan 8.370 nan 0.000 0.423 419 P HA -0.073 nan 4.420 nan 0.000 0.222 419 P C 1.035 178.420 177.300 0.142 0.000 1.147 419 P CA 0.742 63.963 63.100 0.201 0.000 0.790 419 P CB 0.226 31.991 31.700 0.108 0.000 0.780 420 D N -0.716 119.741 120.400 0.095 0.000 2.144 420 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 420 D C 0.889 177.245 176.300 0.093 0.000 0.978 420 D CA 1.022 55.065 54.000 0.072 0.000 0.833 420 D CB -0.754 40.074 40.800 0.046 0.000 0.961 420 D HN 0.269 nan 8.370 nan 0.000 0.470 421 N N 0.406 119.173 118.700 0.111 0.000 2.455 421 N HA 0.022 4.762 4.740 -0.000 0.000 0.258 421 N C -0.278 175.325 175.510 0.155 0.000 1.158 421 N CA -0.263 52.848 53.050 0.103 0.000 0.893 421 N CB 0.068 38.594 38.487 0.065 0.000 1.173 421 N HN 0.106 nan 8.380 nan 0.000 0.503 422 F N 1.793 121.767 119.950 0.040 0.000 2.538 422 F HA 0.120 4.647 4.527 -0.000 0.000 0.371 422 F C 0.235 175.977 175.800 -0.098 0.000 1.087 422 F CA -0.581 57.392 58.000 -0.044 0.000 1.250 422 F CB 0.577 39.364 39.000 -0.355 0.000 1.110 422 F HN 0.025 nan 8.300 nan 0.000 0.570 423 C N 8.183 126.937 119.300 -0.910 0.000 2.344 423 C HA 0.270 4.730 4.460 -0.000 0.000 0.326 423 C C 0.992 175.522 174.990 -0.767 0.000 1.201 423 C CA -1.092 57.573 59.018 -0.587 0.000 1.410 423 C CB -0.988 26.620 27.740 -0.219 0.000 2.070 423 C HN 1.155 nan 8.230 nan 0.000 0.445 424 W N 2.248 123.226 121.300 -0.537 0.000 2.321 424 W HA -0.120 4.540 4.660 -0.000 0.000 0.306 424 W C 2.247 178.720 176.519 -0.077 0.000 1.217 424 W CA 1.734 58.944 57.345 -0.224 0.000 1.257 424 W CB 0.179 29.659 29.460 0.033 0.000 1.145 424 W HN 0.782 nan 8.180 nan 0.000 0.509 425 E N 0.231 120.534 120.200 0.173 0.000 2.023 425 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 425 E C 1.944 178.594 176.600 0.083 0.000 1.003 425 E CA 1.639 58.106 56.400 0.112 0.000 0.809 425 E CB -0.414 29.324 29.700 0.063 0.000 0.755 425 E HN 0.041 nan 8.360 nan 0.000 0.449 426 K N 0.406 120.827 120.400 0.035 0.000 2.103 426 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 426 K C 2.006 178.664 176.600 0.097 0.000 1.048 426 K CA 1.203 57.518 56.287 0.046 0.000 0.930 426 K CB -0.550 31.969 32.500 0.031 0.000 0.716 426 K HN 0.132 nan 8.250 nan 0.000 0.444 427 Y N 0.412 120.679 120.300 -0.055 0.000 2.200 427 Y HA -0.069 4.481 4.550 0.000 0.000 0.290 427 Y C 1.602 177.580 175.900 0.130 0.000 1.137 427 Y CA 1.550 59.663 58.100 0.022 0.000 1.163 427 Y CB -0.095 38.289 38.460 -0.126 0.000 0.988 427 Y HN 0.001 nan 8.280 nan 0.000 0.518 428 L N -0.000 121.345 121.223 0.204 0.000 2.046 428 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 428 L C 2.592 179.467 176.870 0.008 0.000 1.077 428 L CA 1.902 56.812 54.840 0.117 0.000 0.747 428 L CB -0.589 41.579 42.059 0.183 0.000 0.896 428 L HN 0.277 nan 8.230 nan 0.000 0.432 429 E N 0.532 120.747 120.200 0.024 0.000 2.051 429 E HA -0.280 4.070 4.350 -0.000 0.000 0.192 429 E C 2.009 178.595 176.600 -0.023 0.000 0.991 429 E CA 1.695 58.097 56.400 0.004 0.000 0.799 429 E CB 0.002 29.712 29.700 0.017 0.000 0.748 429 E HN 0.631 nan 8.360 nan 0.000 0.449 430 E N -0.124 120.056 120.200 -0.033 0.000 2.204 430 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 430 E C 1.794 178.339 176.600 -0.092 0.000 0.989 430 E CA 1.653 58.029 56.400 -0.041 0.000 0.824 430 E CB -0.355 29.348 29.700 0.005 0.000 0.756 430 E HN 0.263 nan 8.360 nan 0.000 0.477 431 T N -3.066 111.378 114.554 -0.184 0.000 3.107 431 T HA 0.307 4.657 4.350 -0.000 0.000 0.249 431 T C 1.474 176.119 174.700 -0.092 0.000 1.096 431 T CA 0.279 62.269 62.100 -0.184 0.000 1.012 431 T CB 0.229 68.882 68.868 -0.358 0.000 0.977 431 T HN 0.393 nan 8.240 nan 0.000 0.527 432 G N 1.212 109.974 108.800 -0.062 0.000 2.249 432 G HA2 0.003 3.963 3.960 -0.000 0.000 0.273 432 G HA3 0.003 3.963 3.960 -0.000 0.000 0.273 432 G C 0.189 175.074 174.900 -0.024 0.000 1.036 432 G CA 0.072 45.153 45.100 -0.032 0.000 0.824 432 G HN 1.199 nan 8.290 nan 0.000 0.504 433 A N -0.853 121.953 122.820 -0.023 0.000 2.299 433 A HA 0.936 5.255 4.320 -0.000 0.000 0.332 433 A C 0.365 177.953 177.584 0.008 0.000 1.131 433 A CA 0.281 52.317 52.037 -0.002 0.000 0.844 433 A CB 1.492 20.503 19.000 0.019 0.000 1.251 433 A HN 0.920 nan 8.150 nan 0.000 0.486 434 S N -0.175 115.521 115.700 -0.007 0.000 2.537 434 S HA 0.677 5.147 4.470 -0.000 0.000 0.301 434 S C 0.183 174.746 174.600 -0.062 0.000 1.092 434 S CA -0.155 58.027 58.200 -0.031 0.000 1.048 434 S CB 1.654 64.827 63.200 -0.045 0.000 1.053 434 S HN 1.279 nan 8.310 nan 0.000 0.501 435 A N 1.824 124.581 122.820 -0.104 0.000 2.425 435 A HA 0.482 4.802 4.320 -0.000 0.000 0.249 435 A C 0.123 177.579 177.584 -0.213 0.000 1.084 435 A CA -0.469 51.458 52.037 -0.183 0.000 0.781 435 A CB -0.062 18.790 19.000 -0.247 0.000 1.019 435 A HN 0.684 nan 8.150 nan 0.000 0.490 436 V N 4.975 124.726 119.914 -0.271 0.000 2.539 436 V HA 0.064 4.184 4.120 -0.000 0.000 0.300 436 V C -1.587 174.272 176.094 -0.393 0.000 1.019 436 V CA -0.529 61.478 62.300 -0.487 0.000 1.160 436 V CB -0.217 31.122 31.823 -0.806 0.000 0.901 436 V HN 0.843 nan 8.190 nan 0.000 0.481 437 P HA 0.100 nan 4.420 nan 0.000 0.268 437 P C 0.960 177.973 177.300 -0.479 0.000 1.205 437 P CA -0.046 62.736 63.100 -0.530 0.000 0.771 437 P CB 0.614 31.850 31.700 -0.775 0.000 0.858 438 T N 1.201 115.660 114.554 -0.157 0.000 2.759 438 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 438 T C 1.531 176.304 174.700 0.122 0.000 1.042 438 T CA 1.424 63.558 62.100 0.057 0.000 1.140 438 T CB -0.589 68.313 68.868 0.058 0.000 0.864 438 T HN 0.643 nan 8.240 nan 0.000 0.455 439 W N 1.929 123.290 121.300 0.102 0.000 2.421 439 W HA 0.162 4.822 4.660 -0.000 0.000 0.270 439 W C 2.050 178.610 176.519 0.068 0.000 1.233 439 W CA 0.417 57.810 57.345 0.079 0.000 1.226 439 W CB -0.909 28.573 29.460 0.036 0.000 1.121 439 W HN 0.273 nan 8.180 nan 0.000 0.579 440 A N 0.996 123.482 122.820 -0.556 0.000 2.015 440 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 440 A C 0.498 177.999 177.584 -0.139 0.000 1.163 440 A CA 0.400 52.089 52.037 -0.580 0.000 0.646 440 A CB -1.152 17.031 19.000 -1.361 0.000 0.806 440 A HN 0.175 nan 8.150 nan 0.000 0.448 441 F N 1.532 121.481 119.950 -0.002 0.000 2.438 441 F HA 0.296 4.823 4.527 -0.000 0.000 0.360 441 F C 0.684 176.560 175.800 0.127 0.000 1.118 441 F CA -0.075 58.001 58.000 0.127 0.000 1.164 441 F CB 0.776 39.806 39.000 0.049 0.000 1.131 441 F HN -0.083 nan 8.300 nan 0.000 0.527 442 K N 2.636 123.194 120.400 0.263 0.000 2.118 442 K HA 0.592 4.912 4.320 -0.000 0.000 0.254 442 K C -0.761 175.932 176.600 0.156 0.000 0.961 442 K CA -0.864 55.540 56.287 0.195 0.000 0.876 442 K CB 2.462 35.061 32.500 0.165 0.000 1.077 442 K HN 0.396 nan 8.250 nan 0.000 0.440 443 V N -0.238 119.755 119.914 0.132 0.000 2.311 443 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 443 V C 0.251 176.403 176.094 0.097 0.000 1.022 443 V CA -1.002 61.363 62.300 0.109 0.000 0.830 443 V CB 0.834 32.726 31.823 0.116 0.000 1.012 443 V HN 0.656 nan 8.190 nan 0.000 0.452 444 R N 5.694 126.240 120.500 0.077 0.000 2.449 444 R HA 0.358 4.698 4.340 -0.000 0.000 0.296 444 R C -2.301 174.113 176.300 0.189 0.000 1.047 444 R CA -1.096 55.067 56.100 0.106 0.000 1.018 444 R CB 0.651 30.981 30.300 0.051 0.000 0.962 444 R HN 0.620 nan 8.270 nan 0.000 0.428 445 P HA 0.238 nan 4.420 nan 0.000 0.277 445 P C -2.509 174.825 177.300 0.057 0.000 1.240 445 P CA -1.382 61.771 63.100 0.087 0.000 0.798 445 P CB 0.201 31.931 31.700 0.051 0.000 0.979 446 P HA -0.001 nan 4.420 nan 0.000 0.267 446 P C -0.018 177.203 177.300 -0.132 0.000 1.200 446 P CA 0.285 63.225 63.100 -0.267 0.000 0.772 446 P CB 0.017 31.531 31.700 -0.310 0.000 0.855 447 H N -1.145 117.909 119.070 -0.028 0.000 2.465 447 H HA 0.334 4.890 4.556 -0.000 0.000 0.367 447 H C 0.301 175.621 175.328 -0.014 0.000 1.737 447 H CA -0.094 55.975 56.048 0.035 0.000 1.447 447 H CB -0.049 29.832 29.762 0.198 0.000 1.620 447 H HN 0.167 nan 8.280 nan 0.000 0.587 448 S N -0.975 114.835 115.700 0.183 0.000 2.893 448 S HA 0.184 4.654 4.470 -0.000 0.000 0.258 448 S C -0.695 173.921 174.600 0.028 0.000 1.034 448 S CA -0.550 57.660 58.200 0.016 0.000 1.167 448 S CB -0.101 63.038 63.200 -0.101 0.000 1.137 448 S HN 0.401 nan 8.310 nan 0.000 0.650 449 F N 2.134 122.209 119.950 0.209 0.000 2.629 449 F HA 0.144 4.670 4.527 -0.000 0.000 0.377 449 F C 0.216 176.068 175.800 0.086 0.000 1.101 449 F CA 0.052 58.069 58.000 0.029 0.000 1.301 449 F CB 0.215 39.097 39.000 -0.197 0.000 1.062 449 F HN 0.020 nan 8.300 nan 0.000 0.583 450 L N 2.841 124.180 121.223 0.193 0.000 2.330 450 L HA 0.471 4.811 4.340 -0.000 0.000 0.271 450 L C -0.456 176.479 176.870 0.108 0.000 1.013 450 L CA -0.901 54.015 54.840 0.127 0.000 0.816 450 L CB 1.498 43.596 42.059 0.067 0.000 1.287 450 L HN 0.232 nan 8.230 nan 0.000 0.435 451 V N 3.617 123.575 119.914 0.074 0.000 2.752 451 V HA -0.026 4.094 4.120 -0.000 0.000 0.306 451 V C 0.633 176.755 176.094 0.047 0.000 1.099 451 V CA 0.808 63.133 62.300 0.040 0.000 1.240 451 V CB -0.031 31.805 31.823 0.022 0.000 0.887 451 V HN 0.955 nan 8.190 nan 0.000 0.499 452 N N 0.898 119.627 118.700 0.047 0.000 2.941 452 N HA -0.186 4.554 4.740 -0.000 0.000 0.201 452 N C 0.178 175.748 175.510 0.101 0.000 0.944 452 N CA 1.222 54.314 53.050 0.070 0.000 1.027 452 N CB -1.098 37.423 38.487 0.056 0.000 0.992 452 N HN 0.678 nan 8.380 nan 0.000 0.585 453 M N 1.601 121.263 119.600 0.103 0.000 2.248 453 M HA -0.041 4.439 4.480 -0.000 0.000 0.343 453 M C 0.559 176.957 176.300 0.164 0.000 1.243 453 M CA 1.280 56.659 55.300 0.131 0.000 1.025 453 M CB 0.284 32.978 32.600 0.157 0.000 1.759 453 M HN -0.064 nan 8.290 nan 0.000 0.452 454 K N 4.484 124.996 120.400 0.188 0.000 2.156 454 K HA 0.830 5.150 4.320 -0.000 0.000 0.254 454 K C -0.681 176.031 176.600 0.186 0.000 0.950 454 K CA -0.688 55.760 56.287 0.268 0.000 0.849 454 K CB 1.689 34.472 32.500 0.473 0.000 1.100 454 K HN 0.631 nan 8.250 nan 0.000 0.434 455 L N -2.109 119.287 121.223 0.288 0.000 2.656 455 L HA 0.563 4.903 4.340 -0.000 0.000 0.252 455 L C -1.358 175.744 176.870 0.387 0.000 1.129 455 L CA -1.211 53.777 54.840 0.247 0.000 0.962 455 L CB 1.607 43.854 42.059 0.314 0.000 1.565 455 L HN 0.431 nan 8.230 nan 0.000 0.389 456 E N 0.318 120.700 120.200 0.304 0.000 2.171 456 E HA 0.764 5.114 4.350 -0.000 0.000 0.271 456 E C -1.086 175.645 176.600 0.218 0.000 0.916 456 E CA -0.877 55.715 56.400 0.320 0.000 0.774 456 E CB 2.230 32.135 29.700 0.342 0.000 1.128 456 E HN 0.784 nan 8.360 nan 0.000 0.403 457 A N 2.271 125.247 122.820 0.260 0.000 2.449 457 A HA 0.460 4.780 4.320 -0.000 0.000 0.302 457 A C -0.551 177.205 177.584 0.287 0.000 1.048 457 A CA -0.736 51.449 52.037 0.246 0.000 0.708 457 A CB 1.209 20.332 19.000 0.204 0.000 1.274 457 A HN 0.406 nan 8.150 nan 0.000 0.410 458 V N 2.543 122.553 119.914 0.160 0.000 2.557 458 V HA 0.001 4.121 4.120 -0.000 0.000 0.301 458 V C 0.511 176.687 176.094 0.136 0.000 1.026 458 V CA 0.216 62.551 62.300 0.059 0.000 1.137 458 V CB 0.480 32.314 31.823 0.019 0.000 0.917 458 V HN 0.881 nan 8.190 nan 0.000 0.484 459 D N 4.493 124.823 120.400 -0.117 0.000 2.371 459 D HA 0.096 4.736 4.640 -0.000 0.000 0.256 459 D C 1.236 177.416 176.300 -0.200 0.000 1.193 459 D CA -0.010 53.826 54.000 -0.273 0.000 0.881 459 D CB 0.727 41.164 40.800 -0.605 0.000 1.143 459 D HN 0.443 nan 8.370 nan 0.000 0.473 460 R N 2.833 123.203 120.500 -0.216 0.000 2.189 460 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 460 R C 1.815 177.996 176.300 -0.197 0.000 1.074 460 R CA 0.661 56.612 56.100 -0.249 0.000 0.991 460 R CB 0.338 30.395 30.300 -0.405 0.000 0.883 460 R HN 0.388 nan 8.270 nan 0.000 0.457 461 R N -0.114 120.243 120.500 -0.238 0.000 2.161 461 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 461 R C 0.412 176.594 176.300 -0.197 0.000 1.055 461 R CA 0.571 56.536 56.100 -0.224 0.000 0.996 461 R CB 0.051 30.159 30.300 -0.320 0.000 0.901 461 R HN -0.009 nan 8.270 nan 0.000 0.456 462 N N 0.101 118.663 118.700 -0.229 0.000 2.640 462 N HA 0.139 4.879 4.740 -0.000 0.000 0.262 462 N C -2.385 173.005 175.510 -0.199 0.000 1.174 462 N CA -2.033 50.909 53.050 -0.179 0.000 0.791 462 N CB 1.548 39.911 38.487 -0.207 0.000 1.279 462 N HN -0.207 nan 8.380 nan 0.000 0.535 463 P HA 0.012 nan 4.420 nan 0.000 0.230 463 P C 0.947 177.926 177.300 -0.536 0.000 1.158 463 P CA 0.441 63.432 63.100 -0.181 0.000 0.769 463 P CB 0.247 31.967 31.700 0.033 0.000 0.807 464 A N -0.401 122.058 122.820 -0.602 0.000 2.019 464 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 464 A C 1.242 178.513 177.584 -0.523 0.000 1.164 464 A CA 0.873 52.359 52.037 -0.918 0.000 0.644 464 A CB -0.972 17.841 19.000 -0.312 0.000 0.805 464 A HN 0.192 nan 8.150 nan 0.000 0.449 465 L N 0.106 121.127 121.223 -0.336 0.000 2.322 465 L HA 0.529 4.869 4.340 -0.000 0.000 0.279 465 L C -0.592 176.147 176.870 -0.218 0.000 1.036 465 L CA -0.413 54.291 54.840 -0.228 0.000 0.807 465 L CB 1.541 43.437 42.059 -0.271 0.000 1.226 465 L HN 0.119 nan 8.230 nan 0.000 0.433 466 I N 2.760 123.246 120.570 -0.139 0.000 2.433 466 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 466 I C -0.318 175.727 176.117 -0.120 0.000 1.001 466 I CA -0.603 60.625 61.300 -0.120 0.000 1.119 466 I CB 1.884 39.805 38.000 -0.132 0.000 1.289 466 I HN 0.616 nan 8.210 nan 0.000 0.438 467 R N 4.054 124.495 120.500 -0.098 0.000 2.854 467 R HA 0.605 4.945 4.340 -0.000 0.000 0.271 467 R C -1.055 175.307 176.300 0.103 0.000 0.996 467 R CA -1.079 54.951 56.100 -0.117 0.000 0.961 467 R CB 2.350 32.418 30.300 -0.386 0.000 1.182 467 R HN 0.258 nan 8.270 nan 0.000 0.479 468 V N 1.851 121.749 119.914 -0.027 0.000 2.540 468 V HA 0.212 4.332 4.120 -0.000 0.000 0.297 468 V C 0.316 176.566 176.094 0.260 0.000 1.024 468 V CA 0.502 62.833 62.300 0.052 0.000 1.105 468 V CB 0.592 32.187 31.823 -0.381 0.000 0.938 468 V HN 0.903 nan 8.190 nan 0.000 0.482 469 A N 4.537 127.557 122.820 0.334 0.000 2.469 469 A HA 0.875 5.195 4.320 -0.000 0.000 0.299 469 A C -0.455 177.246 177.584 0.196 0.000 1.098 469 A CA -0.555 51.591 52.037 0.181 0.000 0.737 469 A CB 2.150 21.183 19.000 0.054 0.000 1.312 469 A HN 0.645 nan 8.150 nan 0.000 0.414 470 S N -0.418 115.332 115.700 0.083 0.000 2.526 470 S HA 0.541 5.011 4.470 -0.000 0.000 0.293 470 S C -0.685 173.903 174.600 -0.019 0.000 1.092 470 S CA -0.432 57.840 58.200 0.119 0.000 0.980 470 S CB 1.694 65.020 63.200 0.211 0.000 1.048 470 S HN 0.712 nan 8.310 nan 0.000 0.483 471 V N 3.364 123.267 119.914 -0.019 0.000 2.439 471 V HA 0.194 4.314 4.120 -0.000 0.000 0.271 471 V C 1.032 177.074 176.094 -0.087 0.000 1.040 471 V CA 0.199 62.434 62.300 -0.109 0.000 1.002 471 V CB 0.958 32.744 31.823 -0.061 0.000 1.000 471 V HN 0.942 nan 8.190 nan 0.000 0.477 472 E N 2.873 122.966 120.200 -0.179 0.000 2.389 472 E HA 0.136 4.486 4.350 -0.000 0.000 0.199 472 E C 0.105 176.589 176.600 -0.193 0.000 0.978 472 E CA 0.395 56.694 56.400 -0.169 0.000 0.912 472 E CB 0.464 30.036 29.700 -0.214 0.000 0.907 472 E HN 0.821 nan 8.360 nan 0.000 0.494 473 D N -1.233 119.016 120.400 -0.252 0.000 2.683 473 D HA 0.277 4.916 4.640 -0.000 0.000 0.246 473 D C -1.541 174.757 176.300 -0.003 0.000 1.238 473 D CA -0.328 53.594 54.000 -0.131 0.000 0.759 473 D CB 1.785 42.483 40.800 -0.170 0.000 1.349 473 D HN -0.086 nan 8.370 nan 0.000 0.426 474 V N -1.489 118.563 119.914 0.230 0.000 3.040 474 V HA 0.946 5.066 4.120 -0.000 0.000 0.312 474 V C -0.344 175.966 176.094 0.360 0.000 1.115 474 V CA -0.543 61.963 62.300 0.343 0.000 0.998 474 V CB 2.023 34.017 31.823 0.286 0.000 1.042 474 V HN 0.627 nan 8.190 nan 0.000 0.433 475 E N 0.234 120.625 120.200 0.319 0.000 2.446 475 E HA 0.360 4.710 4.350 -0.000 0.000 0.269 475 E C -0.363 176.202 176.600 -0.058 0.000 0.977 475 E CA -0.647 55.803 56.400 0.083 0.000 0.854 475 E CB 1.462 31.158 29.700 -0.006 0.000 1.545 475 E HN 0.718 nan 8.360 nan 0.000 0.448 476 D N 0.194 120.484 120.400 -0.183 0.000 2.116 476 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 476 D C 1.024 176.985 176.300 -0.565 0.000 0.998 476 D CA 1.673 55.397 54.000 -0.461 0.000 0.836 476 D CB 0.040 40.536 40.800 -0.506 0.000 0.951 476 D HN 0.350 nan 8.370 nan 0.000 0.449 477 H N -1.466 117.649 119.070 0.076 0.000 3.233 477 H HA 0.364 4.920 4.556 -0.000 0.000 0.263 477 H C 0.181 175.666 175.328 0.263 0.000 1.168 477 H CA -0.129 56.026 56.048 0.179 0.000 1.159 477 H CB 1.373 31.134 29.762 -0.002 0.000 1.593 477 H HN -0.025 nan 8.280 nan 0.000 0.580 478 R N 1.070 121.786 120.500 0.360 0.000 2.807 478 R HA 0.590 4.930 4.340 -0.000 0.000 0.276 478 R C -0.455 176.041 176.300 0.328 0.000 0.979 478 R CA -0.759 55.516 56.100 0.292 0.000 0.928 478 R CB 2.711 33.182 30.300 0.285 0.000 1.191 478 R HN 0.038 nan 8.270 nan 0.000 0.471 479 I N -2.332 118.294 120.570 0.092 0.000 2.785 479 I HA 0.552 4.722 4.170 -0.000 0.000 0.302 479 I C -0.830 175.126 176.117 -0.268 0.000 1.069 479 I CA -1.006 60.243 61.300 -0.084 0.000 1.045 479 I CB 2.196 39.902 38.000 -0.491 0.000 1.236 479 I HN 0.304 nan 8.210 nan 0.000 0.429 480 K N 5.140 125.106 120.400 -0.723 0.000 2.234 480 K HA 0.498 4.818 4.320 -0.000 0.000 0.277 480 K C -0.931 175.195 176.600 -0.789 0.000 1.038 480 K CA -0.682 54.919 56.287 -1.143 0.000 0.888 480 K CB 0.916 32.385 32.500 -1.718 0.000 1.091 480 K HN 0.538 nan 8.250 nan 0.000 0.467 481 I N 4.009 124.009 120.570 -0.951 0.000 2.396 481 I HA 0.136 4.306 4.170 -0.000 0.000 0.292 481 I C -0.028 175.651 176.117 -0.729 0.000 0.999 481 I CA -0.447 60.300 61.300 -0.921 0.000 1.310 481 I CB 0.947 38.109 38.000 -1.398 0.000 1.404 481 I HN 0.696 nan 8.210 nan 0.000 0.496 482 H N 5.986 124.742 119.070 -0.523 0.000 2.538 482 H HA 0.478 5.034 4.556 -0.000 0.000 0.353 482 H C -1.442 173.733 175.328 -0.256 0.000 1.109 482 H CA -0.587 55.274 56.048 -0.312 0.000 1.192 482 H CB 1.140 30.856 29.762 -0.076 0.000 1.555 482 H HN 0.236 nan 8.280 nan 0.000 0.518 483 F N 3.267 122.877 119.950 -0.566 0.000 2.413 483 F HA 0.163 4.690 4.527 -0.000 0.000 0.359 483 F C 0.214 175.711 175.800 -0.504 0.000 1.122 483 F CA -0.625 57.151 58.000 -0.373 0.000 1.160 483 F CB 0.195 39.078 39.000 -0.195 0.000 1.146 483 F HN 0.578 nan 8.300 nan 0.000 0.514 484 D N 2.167 122.553 120.400 -0.024 0.000 2.531 484 D HA 0.322 4.962 4.640 -0.000 0.000 0.239 484 D C 1.248 177.598 176.300 0.083 0.000 1.144 484 D CA 1.591 55.644 54.000 0.088 0.000 0.869 484 D CB 0.624 41.559 40.800 0.224 0.000 1.160 484 D HN 0.823 nan 8.370 nan 0.000 0.484 485 G N 0.878 109.718 108.800 0.067 0.000 2.217 485 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.246 485 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.246 485 G C -0.017 174.728 174.900 -0.258 0.000 0.990 485 G CA -0.140 44.882 45.100 -0.130 0.000 0.627 485 G HN 0.454 nan 8.290 nan 0.000 0.522 486 W N 0.528 121.814 121.300 -0.023 0.000 2.630 486 W HA 0.745 5.405 4.660 0.000 0.000 0.365 486 W C 0.950 177.520 176.519 0.085 0.000 1.270 486 W CA -0.245 57.108 57.345 0.013 0.000 1.291 486 W CB 0.761 30.216 29.460 -0.009 0.000 1.440 486 W HN 0.234 nan 8.180 nan 0.000 0.652 487 S N 0.412 116.388 115.700 0.461 0.000 2.562 487 S HA -0.027 4.443 4.470 -0.000 0.000 0.281 487 S C 0.948 175.731 174.600 0.306 0.000 1.333 487 S CA -0.205 58.195 58.200 0.334 0.000 1.052 487 S CB 0.288 63.701 63.200 0.355 0.000 0.884 487 S HN 0.496 nan 8.310 nan 0.000 0.506 488 H N 3.593 122.822 119.070 0.265 0.000 2.524 488 H HA 0.034 4.590 4.556 -0.000 0.000 0.282 488 H C 2.128 177.511 175.328 0.091 0.000 1.016 488 H CA 1.060 57.212 56.048 0.173 0.000 1.270 488 H CB -0.536 29.229 29.762 0.005 0.000 1.394 488 H HN 0.826 nan 8.280 nan 0.000 0.568 489 G N -0.255 108.608 108.800 0.105 0.000 2.462 489 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.220 489 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.220 489 G C 0.818 175.601 174.900 -0.195 0.000 1.121 489 G CA 0.442 45.469 45.100 -0.121 0.000 0.758 489 G HN 0.384 nan 8.290 nan 0.000 0.559 490 Y N 0.948 121.345 120.300 0.161 0.000 2.468 490 Y HA 0.245 4.795 4.550 -0.000 0.000 0.268 490 Y C 0.419 176.456 175.900 0.227 0.000 1.177 490 Y CA -1.252 56.945 58.100 0.162 0.000 1.265 490 Y CB 0.062 38.603 38.460 0.135 0.000 1.103 490 Y HN 0.010 nan 8.280 nan 0.000 0.522 491 D N 1.120 121.682 120.400 0.270 0.000 2.400 491 D HA 0.204 4.844 4.640 -0.000 0.000 0.238 491 D C -0.325 176.045 176.300 0.118 0.000 1.157 491 D CA 0.668 54.738 54.000 0.117 0.000 0.889 491 D CB 0.429 41.250 40.800 0.035 0.000 1.199 491 D HN 0.169 nan 8.370 nan 0.000 0.436 492 F N -1.797 118.030 119.950 -0.205 0.000 2.654 492 F HA 0.586 5.113 4.527 -0.000 0.000 0.308 492 F C -1.446 174.190 175.800 -0.273 0.000 1.108 492 F CA -1.550 56.350 58.000 -0.166 0.000 0.957 492 F CB 0.649 39.602 39.000 -0.080 0.000 1.309 492 F HN 0.165 nan 8.300 nan 0.000 0.446 493 W N 3.467 124.773 121.300 0.009 0.000 2.316 493 W HA 0.725 5.385 4.660 -0.000 0.000 0.321 493 W C -0.510 176.016 176.519 0.011 0.000 1.203 493 W CA -0.552 56.755 57.345 -0.062 0.000 1.214 493 W CB 1.412 30.862 29.460 -0.016 0.000 1.169 493 W HN 0.615 nan 8.180 nan 0.000 0.561 494 I N 2.522 123.203 120.570 0.184 0.000 2.775 494 I HA 0.097 4.267 4.170 -0.000 0.000 0.295 494 I C -0.887 175.272 176.117 0.069 0.000 1.287 494 I CA -0.877 60.467 61.300 0.073 0.000 1.029 494 I CB 1.494 39.473 38.000 -0.034 0.000 1.282 494 I HN 0.242 nan 8.210 nan 0.000 0.426 495 D N 5.480 125.947 120.400 0.111 0.000 2.488 495 D HA 0.073 4.713 4.640 -0.000 0.000 0.238 495 D C 0.869 177.199 176.300 0.050 0.000 1.138 495 D CA 0.351 54.434 54.000 0.138 0.000 0.873 495 D CB 1.612 42.525 40.800 0.189 0.000 1.183 495 D HN 0.651 nan 8.370 nan 0.000 0.458 496 A N 2.678 125.506 122.820 0.014 0.000 2.067 496 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 496 A C 1.210 178.788 177.584 -0.009 0.000 1.158 496 A CA 1.130 53.086 52.037 -0.136 0.000 0.661 496 A CB -0.095 18.839 19.000 -0.110 0.000 0.801 496 A HN 0.574 nan 8.150 nan 0.000 0.452 497 D N -1.592 118.854 120.400 0.077 0.000 2.395 497 D HA 0.050 4.690 4.640 -0.000 0.000 0.226 497 D C 0.252 176.589 176.300 0.063 0.000 1.146 497 D CA -0.465 53.584 54.000 0.082 0.000 0.830 497 D CB -1.192 39.659 40.800 0.085 0.000 0.958 497 D HN 0.569 nan 8.370 nan 0.000 0.501 498 H N 1.557 120.609 119.070 -0.029 0.000 2.803 498 H HA 0.128 4.684 4.556 -0.000 0.000 0.330 498 H C -1.255 174.019 175.328 -0.090 0.000 1.057 498 H CA -1.131 54.893 56.048 -0.040 0.000 1.458 498 H CB 1.375 31.117 29.762 -0.034 0.000 1.470 498 H HN -0.194 nan 8.280 nan 0.000 0.560 499 P HA -0.136 nan 4.420 nan 0.000 0.223 499 P C -0.071 177.113 177.300 -0.194 0.000 1.144 499 P CA 0.995 63.971 63.100 -0.208 0.000 0.783 499 P CB 0.419 31.988 31.700 -0.218 0.000 0.771 500 D N 0.062 120.492 120.400 0.050 0.000 2.388 500 D HA 0.170 4.809 4.640 -0.000 0.000 0.221 500 D C 0.853 177.022 176.300 -0.218 0.000 1.133 500 D CA 0.010 54.008 54.000 -0.003 0.000 0.831 500 D CB -0.019 40.910 40.800 0.214 0.000 0.962 500 D HN 0.379 nan 8.370 nan 0.000 0.502 501 I N -2.481 117.831 120.570 -0.430 0.000 2.569 501 I HA 0.531 4.701 4.170 -0.000 0.000 0.296 501 I C -0.616 175.122 176.117 -0.631 0.000 1.028 501 I CA -0.675 60.411 61.300 -0.356 0.000 1.082 501 I CB 2.306 40.236 38.000 -0.118 0.000 1.264 501 I HN -0.230 nan 8.210 nan 0.000 0.429 502 H N 2.881 121.867 119.070 -0.139 0.000 3.012 502 H HA 0.462 5.018 4.556 -0.000 0.000 0.367 502 H C -2.812 172.131 175.328 -0.641 0.000 1.211 502 H CA -1.568 54.133 56.048 -0.579 0.000 1.139 502 H CB 2.382 31.592 29.762 -0.920 0.000 1.838 502 H HN 0.423 nan 8.280 nan 0.000 0.550 503 P HA 0.084 nan 4.420 nan 0.000 0.272 503 P C -0.233 176.945 177.300 -0.204 0.000 1.223 503 P CA -0.338 62.359 63.100 -0.671 0.000 0.784 503 P CB 0.358 31.668 31.700 -0.651 0.000 0.923 504 A N 2.053 124.706 122.820 -0.278 0.000 2.591 504 A HA 0.304 4.624 4.320 -0.000 0.000 0.244 504 A C 1.541 178.977 177.584 -0.246 0.000 1.031 504 A CA 1.122 52.826 52.037 -0.555 0.000 0.767 504 A CB -1.713 16.485 19.000 -1.337 0.000 0.942 504 A HN 0.927 nan 8.150 nan 0.000 0.514 505 G N 1.335 110.174 108.800 0.065 0.000 2.195 505 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.224 505 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.224 505 G C 0.805 175.800 174.900 0.159 0.000 0.990 505 G CA 0.875 46.063 45.100 0.147 0.000 0.639 505 G HN 1.259 nan 8.290 nan 0.000 0.514 506 W N 0.804 122.083 121.300 -0.036 0.000 2.335 506 W HA -0.089 4.571 4.660 -0.000 0.000 0.311 506 W C 2.611 179.084 176.519 -0.075 0.000 1.213 506 W CA 2.708 59.990 57.345 -0.105 0.000 1.274 506 W CB -0.633 28.719 29.460 -0.180 0.000 1.148 506 W HN 0.355 nan 8.180 nan 0.000 0.498 507 C N -0.783 118.662 119.300 0.243 0.000 2.413 507 C HA -0.233 4.227 4.460 -0.000 0.000 0.277 507 C C 3.107 178.097 174.990 0.001 0.000 1.228 507 C CA 1.849 60.928 59.018 0.103 0.000 1.731 507 C CB -1.577 26.295 27.740 0.220 0.000 2.042 507 C HN 0.500 nan 8.230 nan 0.000 0.468 508 S N -0.137 115.605 115.700 0.070 0.000 2.368 508 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 508 S C 1.835 176.412 174.600 -0.039 0.000 1.030 508 S CA 1.520 59.748 58.200 0.047 0.000 0.999 508 S CB -0.204 63.067 63.200 0.118 0.000 0.844 508 S HN 0.658 nan 8.310 nan 0.000 0.459 509 K N 0.093 120.437 120.400 -0.095 0.000 2.296 509 K HA 0.015 4.335 4.320 -0.000 0.000 0.200 509 K C 1.965 178.415 176.600 -0.250 0.000 1.048 509 K CA 1.420 57.618 56.287 -0.147 0.000 0.966 509 K CB -0.093 32.321 32.500 -0.144 0.000 0.754 509 K HN 0.606 nan 8.250 nan 0.000 0.466 510 T N -3.208 111.112 114.554 -0.390 0.000 3.086 510 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 510 T C 1.230 175.794 174.700 -0.227 0.000 1.074 510 T CA 0.321 62.157 62.100 -0.441 0.000 0.988 510 T CB 0.552 68.889 68.868 -0.885 0.000 0.988 510 T HN 0.256 nan 8.240 nan 0.000 0.530 511 G N 1.283 109.997 108.800 -0.143 0.000 2.137 511 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.237 511 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.237 511 G C -0.187 174.687 174.900 -0.044 0.000 1.002 511 G CA 0.091 45.148 45.100 -0.071 0.000 0.702 511 G HN 0.828 nan 8.290 nan 0.000 0.515 512 H N 0.874 119.864 119.070 -0.133 0.000 2.458 512 H HA 0.496 5.052 4.556 -0.000 0.000 0.330 512 H C -2.275 173.020 175.328 -0.055 0.000 1.111 512 H CA -1.539 54.457 56.048 -0.087 0.000 1.245 512 H CB 1.876 31.587 29.762 -0.086 0.000 1.456 512 H HN 0.106 nan 8.280 nan 0.000 0.488 513 P HA 0.028 nan 4.420 nan 0.000 0.271 513 P C -0.735 176.656 177.300 0.152 0.000 1.216 513 P CA -0.406 62.709 63.100 0.025 0.000 0.776 513 P CB 0.702 32.352 31.700 -0.083 0.000 0.881 514 L N 3.123 124.366 121.223 0.033 0.000 2.307 514 L HA 0.305 4.645 4.340 -0.000 0.000 0.284 514 L C -0.380 176.368 176.870 -0.205 0.000 1.023 514 L CA -0.332 54.479 54.840 -0.048 0.000 0.810 514 L CB 1.140 43.166 42.059 -0.054 0.000 1.231 514 L HN 0.211 nan 8.230 nan 0.000 0.423 515 Q N 6.741 126.402 119.800 -0.232 0.000 2.307 515 Q HA 0.369 4.709 4.340 -0.000 0.000 0.259 515 Q C -2.297 173.397 176.000 -0.510 0.000 0.998 515 Q CA -1.778 53.845 55.803 -0.299 0.000 0.923 515 Q CB 0.823 29.429 28.738 -0.219 0.000 1.196 515 Q HN 0.472 nan 8.270 nan 0.000 0.416 516 P HA 0.271 nan 4.420 nan 0.000 0.276 516 P C -2.482 174.450 177.300 -0.614 0.000 1.261 516 P CA -1.676 60.712 63.100 -1.185 0.000 0.800 516 P CB -0.357 30.429 31.700 -1.523 0.000 1.066 517 P HA 0.013 nan 4.420 nan 0.000 0.266 517 P C -0.042 177.087 177.300 -0.285 0.000 1.193 517 P CA -0.078 62.866 63.100 -0.259 0.000 0.770 517 P CB 0.057 31.664 31.700 -0.154 0.000 0.836 518 L N 2.940 123.879 121.223 -0.473 0.000 2.540 518 L HA 0.191 4.531 4.340 -0.000 0.000 0.276 518 L C 1.086 177.731 176.870 -0.375 0.000 1.212 518 L CA 0.539 54.971 54.840 -0.681 0.000 0.893 518 L CB -0.836 40.324 42.059 -1.498 0.000 1.138 518 L HN 0.583 nan 8.230 nan 0.000 0.491 519 G N 5.927 114.563 108.800 -0.274 0.000 2.752 519 G HA2 0.068 4.028 3.960 -0.000 0.000 0.226 519 G HA3 0.068 4.028 3.960 -0.000 0.000 0.226 519 G C -2.041 172.793 174.900 -0.110 0.000 1.185 519 G CA -0.363 44.646 45.100 -0.151 0.000 0.854 519 G HN 0.805 nan 8.290 nan 0.000 0.540 520 P HA 0.000 nan 4.420 nan 0.000 0.216 520 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 520 P CB 0.000 31.713 31.700 0.021 0.000 0.726