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 1y19_1_D DATA FIRST_RESID 209 DATA SEQUENCE PVQLNLLYVQ ARDDILNGSH PVSFDKACEF AGFQCQIQFG PHNEQKHKAG DATA SEQUENCE FLDLKDFLPK EYVKQKGERK IFQAHKNCGQ MSEIEAKVRY VKLARSLKTY DATA SEQUENCE GVSFFLVKEK MKGKNKLVPR LLGITKECVM RVDEKTKEVI QEWSLTNIKR DATA SEQUENCE WAASPKSFTL DFGDYQDGYY SVQTTEGEQI AQLIAGYIDI IL 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 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P C 0.000 177.300 177.300 0.000 0.000 1.155 209 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 209 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 210 V N 1.624 121.540 119.914 0.004 0.000 2.358 210 V HA -0.212 3.910 4.120 0.003 0.000 0.246 210 V C 2.667 178.769 176.094 0.014 0.000 1.047 210 V CA 2.525 64.829 62.300 0.008 0.000 1.035 210 V CB -0.661 31.165 31.823 0.006 0.000 0.658 210 V HN 0.281 nan 8.190 nan 0.000 0.452 211 Q N -0.652 119.156 119.800 0.013 0.000 2.124 211 Q HA -0.218 4.124 4.340 0.003 0.000 0.202 211 Q C 2.254 178.271 176.000 0.028 0.000 0.977 211 Q CA 1.565 57.379 55.803 0.018 0.000 0.850 211 Q CB -0.335 28.413 28.738 0.015 0.000 0.901 211 Q HN 0.521 nan 8.270 nan 0.000 0.429 212 L N 1.304 122.542 121.223 0.024 0.000 2.046 212 L HA -0.185 4.157 4.340 0.003 0.000 0.208 212 L C 1.841 178.748 176.870 0.062 0.000 1.077 212 L CA 1.938 56.797 54.840 0.031 0.000 0.747 212 L CB -0.597 41.464 42.059 0.004 0.000 0.896 212 L HN 0.138 nan 8.230 nan 0.000 0.432 213 N N -0.812 117.919 118.700 0.051 0.000 2.142 213 N HA -0.171 4.571 4.740 0.003 0.000 0.186 213 N C 1.813 177.384 175.510 0.102 0.000 1.023 213 N CA 1.637 54.743 53.050 0.093 0.000 0.852 213 N CB -0.233 38.286 38.487 0.053 0.000 0.998 213 N HN 0.435 nan 8.380 nan 0.000 0.424 214 L N 0.048 121.303 121.223 0.053 0.000 2.017 214 L HA -0.146 4.195 4.340 0.003 0.000 0.208 214 L C 2.194 179.085 176.870 0.035 0.000 1.073 214 L CA 0.898 55.755 54.840 0.029 0.000 0.745 214 L CB -0.559 41.511 42.059 0.018 0.000 0.894 214 L HN 0.252 nan 8.230 nan 0.000 0.432 215 L N -1.453 119.807 121.223 0.061 0.000 2.079 215 L HA -0.275 4.067 4.340 0.003 0.000 0.210 215 L C 2.658 179.591 176.870 0.105 0.000 1.081 215 L CA 1.292 56.180 54.840 0.080 0.000 0.752 215 L CB -0.695 41.416 42.059 0.087 0.000 0.896 215 L HN 0.262 nan 8.230 nan 0.000 0.433 216 Y N 0.572 120.861 120.300 -0.019 0.000 2.109 216 Y HA -0.208 4.344 4.550 0.003 0.000 0.285 216 Y C 2.427 178.262 175.900 -0.108 0.000 1.131 216 Y CA 1.558 59.614 58.100 -0.073 0.000 1.121 216 Y CB -0.633 37.748 38.460 -0.132 0.000 0.987 216 Y HN -0.178 nan 8.280 nan 0.000 0.495 217 V N 0.898 120.586 119.914 -0.378 0.000 2.380 217 V HA -0.351 3.771 4.120 0.003 0.000 0.251 217 V C 2.406 178.320 176.094 -0.301 0.000 1.063 217 V CA 2.296 64.331 62.300 -0.442 0.000 1.055 217 V CB -0.928 30.779 31.823 -0.193 0.000 0.657 217 V HN 0.422 nan 8.190 nan 0.000 0.455 218 Q N 0.536 120.245 119.800 -0.153 0.000 1.993 218 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 218 Q C 2.228 178.194 176.000 -0.057 0.000 0.984 218 Q CA 2.369 58.124 55.803 -0.081 0.000 0.837 218 Q CB -0.798 27.930 28.738 -0.017 0.000 0.902 218 Q HN 0.555 nan 8.270 nan 0.000 0.423 219 A N 0.742 123.568 122.820 0.010 0.000 1.940 219 A HA -0.243 4.079 4.320 0.003 0.000 0.219 219 A C 2.190 179.815 177.584 0.068 0.000 1.176 219 A CA 1.846 53.959 52.037 0.128 0.000 0.631 219 A CB -0.711 18.453 19.000 0.273 0.000 0.814 219 A HN 0.431 nan 8.150 nan 0.000 0.446 220 R N -0.390 120.041 120.500 -0.116 0.000 2.062 220 R HA -0.161 4.181 4.340 0.003 0.000 0.231 220 R C 1.545 177.746 176.300 -0.165 0.000 1.136 220 R CA 1.909 57.893 56.100 -0.193 0.000 0.948 220 R CB -0.466 29.388 30.300 -0.743 0.000 0.845 220 R HN 0.420 nan 8.270 nan 0.000 0.430 221 D N 0.786 121.065 120.400 -0.202 0.000 2.123 221 D HA -0.158 4.484 4.640 0.003 0.000 0.196 221 D C 1.482 177.724 176.300 -0.097 0.000 0.992 221 D CA 1.394 55.305 54.000 -0.147 0.000 0.833 221 D CB -0.400 40.315 40.800 -0.142 0.000 0.954 221 D HN 0.288 nan 8.370 nan 0.000 0.455 222 D N -0.235 120.124 120.400 -0.068 0.000 2.178 222 D HA -0.074 4.567 4.640 0.003 0.000 0.201 222 D C 2.163 178.448 176.300 -0.025 0.000 0.980 222 D CA 0.444 54.426 54.000 -0.029 0.000 0.842 222 D CB -0.115 40.693 40.800 0.014 0.000 0.948 222 D HN 0.294 nan 8.370 nan 0.000 0.472 223 I N 0.114 120.639 120.570 -0.076 0.000 2.333 223 I HA -0.152 4.020 4.170 0.003 0.000 0.246 223 I C 2.275 178.328 176.117 -0.108 0.000 1.106 223 I CA 0.481 61.688 61.300 -0.156 0.000 1.411 223 I CB 0.023 37.821 38.000 -0.337 0.000 1.082 223 I HN -0.045 nan 8.210 nan 0.000 0.420 224 L N 0.922 122.092 121.223 -0.088 0.000 2.093 224 L HA -0.172 4.169 4.340 0.003 0.000 0.208 224 L C 1.984 178.808 176.870 -0.077 0.000 1.085 224 L CA 1.737 56.533 54.840 -0.073 0.000 0.755 224 L CB -0.734 41.271 42.059 -0.090 0.000 0.904 224 L HN 0.509 nan 8.230 nan 0.000 0.435 225 N N -0.976 117.676 118.700 -0.080 0.000 2.398 225 N HA 0.023 4.765 4.740 0.003 0.000 0.188 225 N C 1.345 176.808 175.510 -0.079 0.000 1.122 225 N CA 0.634 53.639 53.050 -0.075 0.000 0.866 225 N CB 0.580 39.024 38.487 -0.071 0.000 0.970 225 N HN 0.252 nan 8.380 nan 0.000 0.462 226 G N 0.179 108.927 108.800 -0.086 0.000 2.234 226 G HA2 -0.349 3.613 3.960 0.003 0.000 0.235 226 G HA3 -0.349 3.613 3.960 0.003 0.000 0.235 226 G C 1.043 175.902 174.900 -0.069 0.000 0.997 226 G CA 0.319 45.361 45.100 -0.097 0.000 0.623 226 G HN 0.337 nan 8.290 nan 0.000 0.514 227 S N 0.042 115.715 115.700 -0.045 0.000 2.374 227 S HA -0.114 4.358 4.470 0.003 0.000 0.227 227 S C 1.070 175.698 174.600 0.047 0.000 1.037 227 S CA 1.597 59.785 58.200 -0.020 0.000 1.024 227 S CB -0.155 63.024 63.200 -0.036 0.000 0.861 227 S HN 0.782 nan 8.310 nan 0.000 0.456 228 H N 2.006 121.028 119.070 -0.079 0.000 2.690 228 H HA 0.421 4.980 4.556 0.003 0.000 0.280 228 H C -3.157 172.104 175.328 -0.111 0.000 1.138 228 H CA -3.240 52.771 56.048 -0.061 0.000 1.241 228 H CB 0.316 30.041 29.762 -0.061 0.000 1.394 228 H HN 0.015 nan 8.280 nan 0.000 0.489 229 P HA 0.044 nan 4.420 nan 0.000 0.270 229 P C -0.695 176.573 177.300 -0.052 0.000 1.242 229 P CA -0.024 62.981 63.100 -0.159 0.000 0.768 229 P CB 0.691 32.076 31.700 -0.526 0.000 0.820 230 V N 0.702 120.600 119.914 -0.026 0.000 3.102 230 V HA 0.762 4.884 4.120 0.003 0.000 0.312 230 V C 0.087 176.314 176.094 0.222 0.000 1.135 230 V CA -1.152 61.188 62.300 0.066 0.000 1.022 230 V CB 1.778 33.623 31.823 0.036 0.000 1.056 230 V HN 0.489 nan 8.190 nan 0.000 0.436 231 S N 1.439 117.258 115.700 0.198 0.000 2.600 231 S HA 0.297 4.769 4.470 0.003 0.000 0.265 231 S C 0.727 175.416 174.600 0.148 0.000 1.325 231 S CA 0.256 58.581 58.200 0.207 0.000 1.002 231 S CB 0.453 63.716 63.200 0.106 0.000 0.921 231 S HN 1.125 nan 8.310 nan 0.000 0.554 232 F N 1.519 121.279 119.950 -0.317 0.000 2.126 232 F HA -0.128 4.400 4.527 0.003 0.000 0.299 232 F C 1.898 177.510 175.800 -0.313 0.000 1.096 232 F CA 2.153 59.673 58.000 -0.799 0.000 1.255 232 F CB -0.698 37.837 39.000 -0.775 0.000 0.997 232 F HN 0.683 nan 8.300 nan 0.000 0.479 233 D N 0.174 120.449 120.400 -0.207 0.000 2.149 233 D HA -0.169 4.473 4.640 0.003 0.000 0.198 233 D C 2.145 178.315 176.300 -0.217 0.000 0.990 233 D CA 1.121 54.977 54.000 -0.239 0.000 0.839 233 D CB -0.155 40.585 40.800 -0.099 0.000 0.948 233 D HN 0.311 nan 8.370 nan 0.000 0.460 234 K N 0.621 120.957 120.400 -0.106 0.000 2.167 234 K HA 0.089 4.411 4.320 0.003 0.000 0.203 234 K C 2.025 178.679 176.600 0.090 0.000 1.052 234 K CA 0.391 56.633 56.287 -0.076 0.000 0.956 234 K CB -0.091 32.441 32.500 0.054 0.000 0.735 234 K HN 0.007 nan 8.250 nan 0.000 0.451 235 A N 0.734 123.634 122.820 0.134 0.000 1.972 235 A HA -0.161 4.161 4.320 0.003 0.000 0.219 235 A C 2.487 180.128 177.584 0.096 0.000 1.169 235 A CA 1.407 53.588 52.037 0.240 0.000 0.635 235 A CB -0.769 18.435 19.000 0.340 0.000 0.810 235 A HN 0.330 nan 8.150 nan 0.000 0.446 236 C N -0.933 118.265 119.300 -0.170 0.000 2.475 236 C HA 0.006 4.468 4.460 0.003 0.000 0.279 236 C C 2.586 177.492 174.990 -0.140 0.000 1.322 236 C CA 0.801 59.687 59.018 -0.220 0.000 1.734 236 C CB -1.049 26.420 27.740 -0.451 0.000 2.005 236 C HN 0.678 nan 8.230 nan 0.000 0.495 237 E N 0.441 120.523 120.200 -0.197 0.000 2.031 237 E HA -0.192 4.160 4.350 0.003 0.000 0.193 237 E C 1.818 178.320 176.600 -0.164 0.000 0.994 237 E CA 1.476 57.707 56.400 -0.282 0.000 0.800 237 E CB -0.310 29.161 29.700 -0.381 0.000 0.752 237 E HN 0.667 nan 8.360 nan 0.000 0.447 238 F N 1.119 121.099 119.950 0.050 0.000 2.043 238 F HA -0.279 4.250 4.527 0.003 0.000 0.297 238 F C 2.621 178.659 175.800 0.397 0.000 1.121 238 F CA 0.999 59.111 58.000 0.187 0.000 1.199 238 F CB -0.539 38.418 39.000 -0.072 0.000 0.968 238 F HN 0.041 nan 8.300 nan 0.000 0.478 239 A N 0.516 123.606 122.820 0.451 0.000 1.958 239 A HA -0.224 4.098 4.320 0.003 0.000 0.221 239 A C 2.481 180.246 177.584 0.301 0.000 1.178 239 A CA 2.107 54.391 52.037 0.410 0.000 0.642 239 A CB -1.746 17.416 19.000 0.270 0.000 0.816 239 A HN 0.471 nan 8.150 nan 0.000 0.453 240 G N -1.397 107.473 108.800 0.117 0.000 2.446 240 G HA2 -0.173 3.789 3.960 0.003 0.000 0.217 240 G HA3 -0.173 3.789 3.960 0.003 0.000 0.217 240 G C 1.312 176.231 174.900 0.033 0.000 1.168 240 G CA 1.146 46.239 45.100 -0.013 0.000 0.771 240 G HN 0.436 nan 8.290 nan 0.000 0.551 241 F N 0.624 120.697 119.950 0.205 0.000 2.186 241 F HA 0.009 4.538 4.527 0.003 0.000 0.299 241 F C 2.844 178.746 175.800 0.170 0.000 1.090 241 F CA 1.343 59.477 58.000 0.223 0.000 1.307 241 F CB -0.414 38.825 39.000 0.399 0.000 1.019 241 F HN 0.182 nan 8.300 nan 0.000 0.489 242 Q N -0.823 119.251 119.800 0.457 0.000 2.224 242 Q HA -0.177 4.165 4.340 0.003 0.000 0.203 242 Q C 2.265 178.365 176.000 0.168 0.000 0.970 242 Q CA 1.448 57.422 55.803 0.286 0.000 0.865 242 Q CB -0.221 28.726 28.738 0.348 0.000 0.922 242 Q HN 0.450 nan 8.270 nan 0.000 0.445 243 C N 0.013 119.374 119.300 0.102 0.000 2.476 243 C HA -0.100 4.362 4.460 0.003 0.000 0.278 243 C C 2.633 177.416 174.990 -0.345 0.000 1.274 243 C CA 0.970 59.890 59.018 -0.163 0.000 1.713 243 C CB -0.688 26.750 27.740 -0.503 0.000 2.039 243 C HN 0.607 nan 8.230 nan 0.000 0.484 244 Q N 0.946 120.566 119.800 -0.299 0.000 2.077 244 Q HA -0.151 4.191 4.340 0.003 0.000 0.206 244 Q C 1.783 177.820 176.000 0.062 0.000 0.989 244 Q CA 1.969 57.829 55.803 0.094 0.000 0.853 244 Q CB -0.387 28.494 28.738 0.238 0.000 0.907 244 Q HN 0.679 nan 8.270 nan 0.000 0.418 245 I N -0.194 120.367 120.570 -0.014 0.000 2.315 245 I HA -0.284 3.887 4.170 0.003 0.000 0.248 245 I C 2.184 178.225 176.117 -0.127 0.000 1.117 245 I CA 1.415 62.660 61.300 -0.091 0.000 1.404 245 I CB -0.209 37.666 38.000 -0.209 0.000 1.071 245 I HN 0.330 nan 8.210 nan 0.000 0.419 246 Q N -0.668 118.981 119.800 -0.252 0.000 2.376 246 Q HA 0.063 4.404 4.340 0.003 0.000 0.206 246 Q C 1.533 177.308 176.000 -0.375 0.000 0.921 246 Q CA 0.998 56.554 55.803 -0.412 0.000 0.911 246 Q CB 0.327 28.642 28.738 -0.704 0.000 1.032 246 Q HN 0.504 nan 8.270 nan 0.000 0.510 247 F N -0.803 119.227 119.950 0.133 0.000 2.711 247 F HA 0.363 4.892 4.527 0.003 0.000 0.296 247 F C 1.192 177.106 175.800 0.191 0.000 1.096 247 F CA 0.005 58.105 58.000 0.166 0.000 1.280 247 F CB 1.079 40.129 39.000 0.083 0.000 1.060 247 F HN 0.081 nan 8.300 nan 0.000 0.608 248 G N 0.695 109.686 108.800 0.319 0.000 2.582 248 G HA2 -0.142 3.820 3.960 0.003 0.000 0.222 248 G HA3 -0.142 3.820 3.960 0.003 0.000 0.222 248 G C -2.927 172.215 174.900 0.404 0.000 1.311 248 G CA -1.493 43.776 45.100 0.282 0.000 0.915 248 G HN -0.105 nan 8.290 nan 0.000 0.528 249 P HA 0.166 nan 4.420 nan 0.000 0.269 249 P C -0.053 177.320 177.300 0.122 0.000 1.205 249 P CA 0.414 63.623 63.100 0.183 0.000 0.780 249 P CB 0.183 31.936 31.700 0.089 0.000 0.858 250 H N 2.259 121.138 119.070 -0.320 0.000 2.722 250 H HA 0.210 4.768 4.556 0.003 0.000 0.328 250 H C -0.031 175.212 175.328 -0.141 0.000 1.067 250 H CA 0.353 56.153 56.048 -0.413 0.000 1.447 250 H CB 0.003 29.338 29.762 -0.712 0.000 1.469 250 H HN 0.177 nan 8.280 nan 0.000 0.544 251 N N 4.277 122.544 118.700 -0.721 0.000 2.483 251 N HA 0.030 4.772 4.740 0.003 0.000 0.267 251 N C 0.380 175.310 175.510 -0.967 0.000 0.998 251 N CA -0.402 52.178 53.050 -0.785 0.000 0.918 251 N CB 0.960 38.983 38.487 -0.774 0.000 1.215 251 N HN 0.743 nan 8.380 nan 0.000 0.500 252 E N 2.280 122.118 120.200 -0.603 0.000 2.114 252 E HA -0.234 4.118 4.350 0.003 0.000 0.199 252 E C 0.589 176.954 176.600 -0.391 0.000 1.008 252 E CA 1.607 57.762 56.400 -0.409 0.000 0.810 252 E CB 0.252 29.827 29.700 -0.208 0.000 0.739 252 E HN 0.718 nan 8.360 nan 0.000 0.456 253 Q N -0.262 119.309 119.800 -0.383 0.000 2.432 253 Q HA 0.010 4.352 4.340 0.003 0.000 0.205 253 Q C 1.942 177.712 176.000 -0.383 0.000 0.945 253 Q CA 0.554 56.170 55.803 -0.311 0.000 0.924 253 Q CB 0.276 28.873 28.738 -0.234 0.000 1.016 253 Q HN 0.065 nan 8.270 nan 0.000 0.503 254 K N -0.312 119.719 120.400 -0.615 0.000 2.329 254 K HA 0.042 4.364 4.320 0.003 0.000 0.198 254 K C -0.117 175.911 176.600 -0.953 0.000 1.085 254 K CA 0.227 56.084 56.287 -0.716 0.000 0.961 254 K CB 0.575 32.572 32.500 -0.839 0.000 0.971 254 K HN 0.211 nan 8.250 nan 0.000 0.502 255 H N 1.877 120.405 119.070 -0.903 0.000 2.482 255 H HA 0.147 4.705 4.556 0.003 0.000 0.231 255 H C -0.951 173.926 175.328 -0.752 0.000 1.612 255 H CA -0.785 54.609 56.048 -1.090 0.000 1.279 255 H CB 0.384 29.556 29.762 -0.983 0.000 1.562 255 H HN 0.073 nan 8.280 nan 0.000 0.553 256 K N 0.085 120.317 120.400 -0.280 0.000 2.238 256 K HA 0.746 5.068 4.320 0.003 0.000 0.239 256 K C -0.179 176.581 176.600 0.265 0.000 0.987 256 K CA -1.295 54.954 56.287 -0.063 0.000 0.857 256 K CB 1.530 33.992 32.500 -0.062 0.000 1.154 256 K HN 0.201 nan 8.250 nan 0.000 0.439 257 A N 0.459 123.466 122.820 0.311 0.000 2.615 257 A HA 0.246 4.568 4.320 0.003 0.000 0.240 257 A C 1.339 179.074 177.584 0.252 0.000 1.003 257 A CA 1.276 53.508 52.037 0.326 0.000 0.778 257 A CB -1.504 17.613 19.000 0.194 0.000 0.907 257 A HN 1.409 nan 8.150 nan 0.000 0.507 258 G N 1.221 110.154 108.800 0.220 0.000 2.241 258 G HA2 -0.336 3.626 3.960 0.003 0.000 0.244 258 G HA3 -0.336 3.626 3.960 0.003 0.000 0.244 258 G C 0.839 175.844 174.900 0.175 0.000 0.998 258 G CA 0.993 46.184 45.100 0.152 0.000 0.621 258 G HN 1.570 nan 8.290 nan 0.000 0.519 259 F N 1.333 121.361 119.950 0.130 0.000 2.102 259 F HA 0.331 4.859 4.527 0.003 0.000 0.298 259 F C 1.385 177.219 175.800 0.057 0.000 1.105 259 F CA 1.132 59.192 58.000 0.099 0.000 1.239 259 F CB -0.059 39.030 39.000 0.147 0.000 0.991 259 F HN 0.168 nan 8.300 nan 0.000 0.474 260 L N 1.355 122.577 121.223 -0.001 0.000 2.349 260 L HA 0.117 4.459 4.340 0.003 0.000 0.275 260 L C -0.438 176.380 176.870 -0.086 0.000 1.115 260 L CA -0.410 54.309 54.840 -0.201 0.000 0.820 260 L CB 0.454 42.309 42.059 -0.341 0.000 1.135 260 L HN -0.045 nan 8.230 nan 0.000 0.445 261 D N 3.579 123.991 120.400 0.021 0.000 2.494 261 D HA 0.148 4.790 4.640 0.003 0.000 0.217 261 D C 1.211 177.634 176.300 0.205 0.000 1.153 261 D CA -0.131 53.929 54.000 0.100 0.000 0.954 261 D CB 0.699 41.566 40.800 0.113 0.000 1.034 261 D HN 0.392 nan 8.370 nan 0.000 0.518 262 L N 2.438 123.736 121.223 0.125 0.000 2.270 262 L HA -0.232 4.110 4.340 0.003 0.000 0.217 262 L C 2.098 179.077 176.870 0.181 0.000 1.107 262 L CA 1.112 56.046 54.840 0.157 0.000 0.772 262 L CB -0.219 41.896 42.059 0.094 0.000 0.902 262 L HN 0.296 nan 8.230 nan 0.000 0.439 263 K N -0.423 120.058 120.400 0.134 0.000 2.288 263 K HA -0.098 4.224 4.320 0.003 0.000 0.201 263 K C 0.836 177.474 176.600 0.064 0.000 1.048 263 K CA 0.816 57.154 56.287 0.086 0.000 0.956 263 K CB 0.048 32.579 32.500 0.052 0.000 0.746 263 K HN 0.329 nan 8.250 nan 0.000 0.461 264 D N -0.974 119.485 120.400 0.098 0.000 2.363 264 D HA 0.065 4.707 4.640 0.003 0.000 0.214 264 D C 0.402 176.506 176.300 -0.326 0.000 1.093 264 D CA 0.394 54.340 54.000 -0.091 0.000 0.837 264 D CB 0.398 41.120 40.800 -0.130 0.000 0.948 264 D HN 0.124 nan 8.370 nan 0.000 0.507 265 F N -0.181 119.794 119.950 0.042 0.000 2.831 265 F HA 0.305 4.834 4.527 0.003 0.000 0.334 265 F C 0.571 176.421 175.800 0.084 0.000 1.071 265 F CA -0.010 58.028 58.000 0.064 0.000 1.172 265 F CB 1.280 40.318 39.000 0.063 0.000 1.054 265 F HN -0.255 nan 8.300 nan 0.000 0.572 266 L N 0.030 121.384 121.223 0.218 0.000 2.371 266 L HA 0.522 4.864 4.340 0.003 0.000 0.262 266 L C -2.595 174.346 176.870 0.119 0.000 1.006 266 L CA -2.171 52.792 54.840 0.205 0.000 0.818 266 L CB 2.377 44.595 42.059 0.264 0.000 1.354 266 L HN -0.337 nan 8.230 nan 0.000 0.415 267 P HA 0.159 nan 4.420 nan 0.000 0.271 267 P C -0.152 177.108 177.300 -0.067 0.000 1.218 267 P CA -0.345 62.722 63.100 -0.056 0.000 0.780 267 P CB 0.682 32.272 31.700 -0.182 0.000 0.901 268 K N 2.395 122.751 120.400 -0.074 0.000 2.030 268 K HA -0.302 4.019 4.320 0.003 0.000 0.222 268 K C 1.708 178.271 176.600 -0.061 0.000 1.056 268 K CA 2.414 58.671 56.287 -0.050 0.000 0.957 268 K CB -0.550 31.913 32.500 -0.061 0.000 0.727 268 K HN 0.660 nan 8.250 nan 0.000 0.452 269 E N 0.343 120.440 120.200 -0.172 0.000 2.394 269 E HA -0.241 4.110 4.350 0.003 0.000 0.202 269 E C 1.040 177.645 176.600 0.008 0.000 1.029 269 E CA 1.473 57.768 56.400 -0.176 0.000 0.855 269 E CB -0.307 29.187 29.700 -0.344 0.000 0.770 269 E HN 0.651 nan 8.360 nan 0.000 0.527 270 Y N 0.069 120.418 120.300 0.082 0.000 2.481 270 Y HA 0.111 4.663 4.550 0.003 0.000 0.247 270 Y C 2.284 178.272 175.900 0.146 0.000 1.151 270 Y CA -0.221 57.971 58.100 0.153 0.000 1.238 270 Y CB 0.871 39.527 38.460 0.328 0.000 1.179 270 Y HN 0.022 nan 8.280 nan 0.000 0.524 271 V N 0.012 120.059 119.914 0.222 0.000 2.287 271 V HA -0.301 3.821 4.120 0.003 0.000 0.248 271 V C 1.631 177.797 176.094 0.120 0.000 1.053 271 V CA 2.070 64.462 62.300 0.154 0.000 1.027 271 V CB -0.700 31.179 31.823 0.094 0.000 0.646 271 V HN 0.396 nan 8.190 nan 0.000 0.447 272 K N 0.148 120.600 120.400 0.087 0.000 2.551 272 K HA 0.151 4.473 4.320 0.003 0.000 0.204 272 K C 1.178 177.794 176.600 0.027 0.000 1.033 272 K CA 0.100 56.416 56.287 0.050 0.000 1.187 272 K CB 0.034 32.551 32.500 0.029 0.000 0.900 272 K HN 0.414 nan 8.250 nan 0.000 0.499 273 Q N 1.252 121.079 119.800 0.046 0.000 2.360 273 Q HA 0.082 4.424 4.340 0.003 0.000 0.202 273 Q C -0.406 175.605 176.000 0.019 0.000 0.915 273 Q CA 0.079 55.843 55.803 -0.066 0.000 0.943 273 Q CB 0.343 28.907 28.738 -0.290 0.000 1.064 273 Q HN 0.210 nan 8.270 nan 0.000 0.511 274 K N 0.433 120.878 120.400 0.075 0.000 4.007 274 K HA -0.168 4.153 4.320 0.003 0.000 0.279 274 K C 0.578 177.262 176.600 0.140 0.000 0.919 274 K CA 0.838 57.171 56.287 0.077 0.000 0.800 274 K CB -1.942 30.582 32.500 0.040 0.000 1.572 274 K HN 0.485 nan 8.250 nan 0.000 0.443 275 G N -0.137 108.773 108.800 0.185 0.000 3.453 275 G HA2 -0.002 3.960 3.960 0.003 0.000 0.263 275 G HA3 -0.002 3.960 3.960 0.003 0.000 0.263 275 G C 1.009 175.879 174.900 -0.050 0.000 1.060 275 G CA 0.162 45.363 45.100 0.169 0.000 0.793 275 G HN 0.480 nan 8.290 nan 0.000 0.532 276 E N 0.687 120.829 120.200 -0.096 0.000 2.209 276 E HA -0.164 4.188 4.350 0.003 0.000 0.196 276 E C 2.256 178.657 176.600 -0.332 0.000 0.993 276 E CA 0.636 56.849 56.400 -0.311 0.000 0.819 276 E CB 0.108 29.640 29.700 -0.280 0.000 0.745 276 E HN 0.143 nan 8.360 nan 0.000 0.477 277 R N 0.486 120.929 120.500 -0.095 0.000 2.073 277 R HA -0.030 4.312 4.340 0.003 0.000 0.229 277 R C 2.172 178.458 176.300 -0.023 0.000 1.120 277 R CA 0.959 57.064 56.100 0.009 0.000 0.967 277 R CB -0.358 29.967 30.300 0.041 0.000 0.862 277 R HN 0.193 nan 8.270 nan 0.000 0.436 278 K N 0.358 120.714 120.400 -0.075 0.000 2.148 278 K HA -0.003 4.319 4.320 0.003 0.000 0.204 278 K C 2.190 178.705 176.600 -0.141 0.000 1.050 278 K CA 0.977 57.194 56.287 -0.116 0.000 0.942 278 K CB -0.092 32.295 32.500 -0.189 0.000 0.724 278 K HN 0.140 nan 8.250 nan 0.000 0.446 279 I N 0.179 120.643 120.570 -0.177 0.000 2.233 279 I HA -0.221 3.951 4.170 0.003 0.000 0.243 279 I C 2.058 178.161 176.117 -0.022 0.000 1.093 279 I CA 1.385 62.591 61.300 -0.156 0.000 1.380 279 I CB -0.249 37.599 38.000 -0.253 0.000 1.067 279 I HN 0.089 nan 8.210 nan 0.000 0.413 280 F N 0.576 120.475 119.950 -0.086 0.000 2.216 280 F HA -0.270 4.258 4.527 0.003 0.000 0.300 280 F C 2.745 178.385 175.800 -0.266 0.000 1.085 280 F CA 0.644 58.537 58.000 -0.179 0.000 1.326 280 F CB -0.081 38.817 39.000 -0.169 0.000 1.027 280 F HN 0.139 nan 8.300 nan 0.000 0.497 281 Q N 0.982 120.790 119.800 0.013 0.000 2.119 281 Q HA -0.112 4.230 4.340 0.003 0.000 0.201 281 Q C 2.057 178.006 176.000 -0.084 0.000 0.972 281 Q CA 1.751 57.519 55.803 -0.059 0.000 0.847 281 Q CB -0.299 28.407 28.738 -0.053 0.000 0.903 281 Q HN 0.297 nan 8.270 nan 0.000 0.433 282 A N -0.851 121.917 122.820 -0.086 0.000 1.930 282 A HA -0.159 4.163 4.320 0.003 0.000 0.215 282 A C 2.019 179.547 177.584 -0.093 0.000 1.176 282 A CA 1.427 53.375 52.037 -0.149 0.000 0.632 282 A CB -0.929 17.948 19.000 -0.205 0.000 0.819 282 A HN 0.695 nan 8.150 nan 0.000 0.445 283 H N -0.444 118.557 119.070 -0.115 0.000 2.321 283 H HA -0.118 4.440 4.556 0.003 0.000 0.300 283 H C 2.237 177.535 175.328 -0.050 0.000 1.087 283 H CA 1.608 57.633 56.048 -0.039 0.000 1.319 283 H CB -0.006 29.808 29.762 0.087 0.000 1.379 283 H HN 0.463 nan 8.280 nan 0.000 0.501 284 K N 0.324 120.638 120.400 -0.144 0.000 2.032 284 K HA -0.161 4.161 4.320 0.003 0.000 0.209 284 K C 1.814 178.368 176.600 -0.076 0.000 1.048 284 K CA 1.750 57.928 56.287 -0.181 0.000 0.927 284 K CB 0.030 32.399 32.500 -0.219 0.000 0.712 284 K HN 0.352 nan 8.250 nan 0.000 0.441 285 N N 0.477 119.133 118.700 -0.074 0.000 2.430 285 N HA -0.142 4.600 4.740 0.003 0.000 0.186 285 N C 1.439 176.929 175.510 -0.033 0.000 1.032 285 N CA 0.908 53.922 53.050 -0.060 0.000 0.893 285 N CB -0.475 37.960 38.487 -0.086 0.000 0.957 285 N HN 0.305 nan 8.380 nan 0.000 0.442 286 C N 0.036 119.331 119.300 -0.009 0.000 2.472 286 C HA 0.169 4.631 4.460 0.003 0.000 0.278 286 C C 1.917 176.949 174.990 0.071 0.000 1.447 286 C CA 0.236 59.287 59.018 0.055 0.000 1.773 286 C CB -1.472 26.348 27.740 0.133 0.000 1.793 286 C HN 0.612 nan 8.230 nan 0.000 0.544 287 G N 0.580 109.403 108.800 0.038 0.000 2.611 287 G HA2 -0.374 3.588 3.960 0.003 0.000 0.301 287 G HA3 -0.374 3.588 3.960 0.003 0.000 0.301 287 G C 0.323 175.255 174.900 0.054 0.000 1.233 287 G CA 0.917 46.036 45.100 0.032 0.000 0.993 287 G HN 0.383 nan 8.290 nan 0.000 0.553 288 Q N 0.199 120.029 119.800 0.050 0.000 2.201 288 Q HA 0.492 4.834 4.340 0.003 0.000 0.217 288 Q C 1.243 177.283 176.000 0.068 0.000 0.860 288 Q CA -0.043 55.793 55.803 0.056 0.000 0.984 288 Q CB 0.033 28.793 28.738 0.036 0.000 1.095 288 Q HN 0.580 nan 8.270 nan 0.000 0.477 289 M N 0.963 120.615 119.600 0.086 0.000 2.248 289 M HA -0.013 4.469 4.480 0.003 0.000 0.343 289 M C 0.101 176.454 176.300 0.088 0.000 1.243 289 M CA 0.217 55.573 55.300 0.093 0.000 1.025 289 M CB 0.514 33.195 32.600 0.135 0.000 1.759 289 M HN 0.310 nan 8.290 nan 0.000 0.452 290 S N 2.983 118.719 115.700 0.060 0.000 2.614 290 S HA 0.097 4.569 4.470 0.003 0.000 0.265 290 S C 0.798 175.415 174.600 0.029 0.000 1.303 290 S CA -0.224 58.002 58.200 0.042 0.000 1.000 290 S CB 1.320 64.534 63.200 0.023 0.000 0.935 290 S HN 0.925 nan 8.310 nan 0.000 0.551 291 E N 0.742 120.946 120.200 0.007 0.000 2.097 291 E HA -0.183 4.168 4.350 0.003 0.000 0.196 291 E C 1.655 178.204 176.600 -0.085 0.000 1.000 291 E CA 1.517 57.892 56.400 -0.042 0.000 0.804 291 E CB -0.234 29.434 29.700 -0.052 0.000 0.740 291 E HN 0.808 nan 8.360 nan 0.000 0.454 292 I N 0.767 121.302 120.570 -0.058 0.000 2.226 292 I HA -0.241 3.931 4.170 0.003 0.000 0.245 292 I C 2.641 178.721 176.117 -0.062 0.000 1.100 292 I CA 1.298 62.558 61.300 -0.067 0.000 1.374 292 I CB -0.255 37.722 38.000 -0.038 0.000 1.057 292 I HN 0.279 nan 8.210 nan 0.000 0.413 293 E N 0.973 121.155 120.200 -0.030 0.000 2.107 293 E HA -0.199 4.153 4.350 0.003 0.000 0.191 293 E C 2.274 178.850 176.600 -0.040 0.000 0.982 293 E CA 1.085 57.473 56.400 -0.019 0.000 0.809 293 E CB 0.036 29.747 29.700 0.018 0.000 0.756 293 E HN 0.467 nan 8.360 nan 0.000 0.459 294 A N 1.529 124.342 122.820 -0.011 0.000 1.902 294 A HA -0.215 4.107 4.320 0.003 0.000 0.217 294 A C 2.017 179.488 177.584 -0.187 0.000 1.181 294 A CA 1.628 53.669 52.037 0.007 0.000 0.623 294 A CB -0.348 18.735 19.000 0.138 0.000 0.818 294 A HN 0.130 nan 8.150 nan 0.000 0.443 295 K N -0.447 119.817 120.400 -0.226 0.000 2.009 295 K HA -0.103 4.219 4.320 0.003 0.000 0.210 295 K C 1.917 178.443 176.600 -0.122 0.000 1.049 295 K CA 1.537 57.636 56.287 -0.312 0.000 0.929 295 K CB -0.521 31.755 32.500 -0.372 0.000 0.714 295 K HN 0.302 nan 8.250 nan 0.000 0.440 296 V N 1.591 121.441 119.914 -0.106 0.000 2.287 296 V HA -0.278 3.844 4.120 0.003 0.000 0.248 296 V C 2.284 178.317 176.094 -0.102 0.000 1.053 296 V CA 1.781 64.041 62.300 -0.067 0.000 1.027 296 V CB -0.526 31.265 31.823 -0.054 0.000 0.646 296 V HN 0.302 nan 8.190 nan 0.000 0.447 297 R N -1.521 118.850 120.500 -0.214 0.000 2.096 297 R HA -0.173 4.169 4.340 0.003 0.000 0.235 297 R C 2.296 178.311 176.300 -0.476 0.000 1.127 297 R CA 1.867 57.747 56.100 -0.368 0.000 0.968 297 R CB -0.502 29.471 30.300 -0.545 0.000 0.861 297 R HN 0.626 nan 8.270 nan 0.000 0.440 298 Y N 1.136 121.071 120.300 -0.609 0.000 2.097 298 Y HA -0.291 4.261 4.550 0.003 0.000 0.282 298 Y C 2.218 178.166 175.900 0.079 0.000 1.152 298 Y CA 1.682 59.647 58.100 -0.224 0.000 1.136 298 Y CB -0.208 38.279 38.460 0.046 0.000 0.975 298 Y HN -0.232 nan 8.280 nan 0.000 0.498 299 V N 0.628 120.720 119.914 0.297 0.000 2.332 299 V HA -0.334 3.788 4.120 0.003 0.000 0.248 299 V C 2.205 178.320 176.094 0.035 0.000 1.055 299 V CA 2.314 64.734 62.300 0.200 0.000 1.038 299 V CB -0.605 31.305 31.823 0.145 0.000 0.651 299 V HN 0.355 nan 8.190 nan 0.000 0.450 300 K N -0.565 119.825 120.400 -0.018 0.000 2.057 300 K HA -0.157 4.165 4.320 0.003 0.000 0.206 300 K C 2.109 178.678 176.600 -0.052 0.000 1.050 300 K CA 1.282 57.533 56.287 -0.060 0.000 0.935 300 K CB -0.364 32.099 32.500 -0.061 0.000 0.715 300 K HN 0.263 nan 8.250 nan 0.000 0.439 301 L N 1.301 122.502 121.223 -0.036 0.000 1.989 301 L HA -0.187 4.155 4.340 0.003 0.000 0.211 301 L C 2.229 179.179 176.870 0.134 0.000 1.071 301 L CA 2.012 56.841 54.840 -0.019 0.000 0.749 301 L CB -0.816 41.130 42.059 -0.187 0.000 0.890 301 L HN 0.141 nan 8.230 nan 0.000 0.431 302 A N -0.610 122.367 122.820 0.262 0.000 1.908 302 A HA -0.252 4.070 4.320 0.003 0.000 0.218 302 A C 2.421 180.009 177.584 0.006 0.000 1.181 302 A CA 2.033 54.232 52.037 0.269 0.000 0.627 302 A CB -0.599 18.505 19.000 0.173 0.000 0.818 302 A HN 0.536 nan 8.150 nan 0.000 0.445 303 R N -0.013 120.272 120.500 -0.359 0.000 2.236 303 R HA -0.043 4.299 4.340 0.003 0.000 0.208 303 R C 2.163 178.304 176.300 -0.265 0.000 1.036 303 R CA 1.172 56.821 56.100 -0.751 0.000 1.001 303 R CB -0.170 29.773 30.300 -0.595 0.000 0.896 303 R HN 0.709 nan 8.270 nan 0.000 0.464 304 S N -0.033 115.616 115.700 -0.084 0.000 2.558 304 S HA 0.105 4.577 4.470 0.003 0.000 0.217 304 S C 0.789 175.429 174.600 0.066 0.000 0.975 304 S CA -0.100 58.095 58.200 -0.009 0.000 0.912 304 S CB 0.010 63.205 63.200 -0.008 0.000 0.776 304 S HN 0.078 nan 8.310 nan 0.000 0.526 305 L N 1.800 123.111 121.223 0.146 0.000 2.349 305 L HA 0.372 4.714 4.340 0.003 0.000 0.275 305 L C 1.573 178.589 176.870 0.242 0.000 1.115 305 L CA -0.690 54.286 54.840 0.226 0.000 0.820 305 L CB 0.847 43.120 42.059 0.357 0.000 1.135 305 L HN 0.076 nan 8.230 nan 0.000 0.445 306 K N 1.338 121.852 120.400 0.189 0.000 2.160 306 K HA -0.179 4.143 4.320 0.003 0.000 0.206 306 K C 1.708 178.440 176.600 0.219 0.000 1.047 306 K CA 2.139 58.525 56.287 0.165 0.000 0.930 306 K CB -0.115 32.463 32.500 0.130 0.000 0.720 306 K HN 0.822 nan 8.250 nan 0.000 0.450 307 T N -2.392 112.350 114.554 0.314 0.000 3.148 307 T HA -0.050 4.302 4.350 0.003 0.000 0.253 307 T C 0.536 175.338 174.700 0.169 0.000 1.134 307 T CA -0.300 62.042 62.100 0.403 0.000 1.051 307 T CB -0.522 68.617 68.868 0.451 0.000 0.959 307 T HN 0.177 nan 8.240 nan 0.000 0.525 308 Y N 2.637 122.916 120.300 -0.034 0.000 2.544 308 Y HA 0.389 4.941 4.550 0.003 0.000 0.330 308 Y C 1.311 177.097 175.900 -0.191 0.000 1.136 308 Y CA 0.317 58.226 58.100 -0.319 0.000 1.417 308 Y CB -0.168 38.267 38.460 -0.043 0.000 1.229 308 Y HN 0.413 nan 8.280 nan 0.000 0.532 309 G N 3.915 112.183 108.800 -0.886 0.000 2.198 309 G HA2 -0.198 3.763 3.960 0.003 0.000 0.257 309 G HA3 -0.198 3.763 3.960 0.003 0.000 0.257 309 G C -0.961 173.767 174.900 -0.287 0.000 1.042 309 G CA 0.194 44.947 45.100 -0.580 0.000 0.791 309 G HN 0.736 nan 8.290 nan 0.000 0.502 310 V N 0.417 120.187 119.914 -0.239 0.000 2.495 310 V HA 0.617 4.738 4.120 0.003 0.000 0.298 310 V C 0.606 176.529 176.094 -0.284 0.000 1.031 310 V CA -0.497 61.636 62.300 -0.279 0.000 0.871 310 V CB 1.986 33.548 31.823 -0.434 0.000 0.988 310 V HN 0.345 nan 8.190 nan 0.000 0.432 311 S N 4.931 120.479 115.700 -0.254 0.000 2.474 311 S HA 0.598 5.070 4.470 0.003 0.000 0.276 311 S C -0.587 173.841 174.600 -0.287 0.000 1.227 311 S CA -0.079 58.006 58.200 -0.191 0.000 1.050 311 S CB -0.031 63.114 63.200 -0.090 0.000 0.939 311 S HN 0.438 nan 8.310 nan 0.000 0.490 312 F N 2.190 122.042 119.950 -0.163 0.000 2.507 312 F HA 0.681 5.211 4.527 0.004 0.000 0.327 312 F C -0.251 175.371 175.800 -0.295 0.000 1.068 312 F CA -0.871 57.091 58.000 -0.065 0.000 0.965 312 F CB 1.214 40.201 39.000 -0.021 0.000 1.192 312 F HN 0.397 nan 8.300 nan 0.000 0.476 313 F N 1.895 121.968 119.950 0.205 0.000 2.576 313 F HA 0.495 5.023 4.527 0.003 0.000 0.313 313 F C -0.912 174.964 175.800 0.126 0.000 1.078 313 F CA -0.989 57.069 58.000 0.097 0.000 0.921 313 F CB 1.689 40.695 39.000 0.011 0.000 1.232 313 F HN 0.090 nan 8.300 nan 0.000 0.459 314 L N 4.917 126.286 121.223 0.244 0.000 2.259 314 L HA 0.697 5.039 4.340 0.003 0.000 0.288 314 L C -0.372 176.594 176.870 0.160 0.000 1.051 314 L CA -0.370 54.571 54.840 0.169 0.000 0.824 314 L CB 0.289 42.403 42.059 0.092 0.000 1.206 314 L HN 0.491 nan 8.230 nan 0.000 0.429 315 V N 2.192 122.203 119.914 0.162 0.000 3.302 315 V HA 0.741 4.863 4.120 0.003 0.000 0.304 315 V C -0.654 175.501 176.094 0.101 0.000 1.209 315 V CA -0.967 61.406 62.300 0.122 0.000 1.032 315 V CB 1.859 33.756 31.823 0.124 0.000 1.219 315 V HN 0.628 nan 8.190 nan 0.000 0.469 316 K N 0.462 120.907 120.400 0.075 0.000 2.482 316 K HA 0.551 4.872 4.320 0.003 0.000 0.251 316 K C -1.373 175.258 176.600 0.052 0.000 0.936 316 K CA -0.379 55.947 56.287 0.065 0.000 0.791 316 K CB 2.672 35.200 32.500 0.048 0.000 1.213 316 K HN 0.793 nan 8.250 nan 0.000 0.428 317 E N 1.841 122.084 120.200 0.072 0.000 2.166 317 E HA 0.167 4.519 4.350 0.003 0.000 0.275 317 E C -0.808 175.829 176.600 0.062 0.000 0.941 317 E CA -0.876 55.566 56.400 0.070 0.000 0.784 317 E CB 1.769 31.551 29.700 0.136 0.000 1.115 317 E HN 0.162 nan 8.360 nan 0.000 0.399 318 K N 4.527 124.955 120.400 0.047 0.000 2.300 318 K HA 0.289 4.610 4.320 0.003 0.000 0.264 318 K C -1.068 175.567 176.600 0.058 0.000 1.083 318 K CA 0.098 56.413 56.287 0.045 0.000 0.958 318 K CB 0.217 32.735 32.500 0.030 0.000 1.318 318 K HN 0.471 nan 8.250 nan 0.000 0.448 319 M N 3.504 123.143 119.600 0.065 0.000 2.591 319 M HA 0.347 4.828 4.480 0.003 0.000 0.306 319 M C -0.179 176.155 176.300 0.056 0.000 1.190 319 M CA -1.195 54.147 55.300 0.071 0.000 0.889 319 M CB 2.030 34.686 32.600 0.093 0.000 1.728 319 M HN 0.498 nan 8.290 nan 0.000 0.458 320 K N 0.071 120.503 120.400 0.053 0.000 2.414 320 K HA 0.013 4.335 4.320 0.003 0.000 0.266 320 K C 0.802 177.426 176.600 0.040 0.000 0.976 320 K CA 0.938 57.250 56.287 0.043 0.000 0.884 320 K CB -0.303 32.222 32.500 0.042 0.000 0.959 320 K HN 0.915 nan 8.250 nan 0.000 0.531 321 G N 0.006 108.826 108.800 0.033 0.000 2.268 321 G HA2 -0.340 3.622 3.960 0.003 0.000 0.240 321 G HA3 -0.340 3.622 3.960 0.003 0.000 0.240 321 G C -0.141 174.775 174.900 0.027 0.000 1.010 321 G CA 0.901 46.019 45.100 0.029 0.000 0.618 321 G HN 1.096 nan 8.290 nan 0.000 0.516 322 K N -1.940 118.477 120.400 0.028 0.000 2.756 322 K HA 0.478 4.800 4.320 0.003 0.000 0.286 322 K C 0.108 176.724 176.600 0.026 0.000 1.029 322 K CA -0.113 56.189 56.287 0.025 0.000 0.791 322 K CB -0.331 32.184 32.500 0.026 0.000 1.481 322 K HN 0.331 nan 8.250 nan 0.000 0.360 323 N N -0.463 118.252 118.700 0.024 0.000 2.184 323 N HA 0.088 4.829 4.740 0.003 0.000 0.206 323 N C -0.393 175.131 175.510 0.024 0.000 1.151 323 N CA -0.465 52.599 53.050 0.023 0.000 0.878 323 N CB 0.650 39.149 38.487 0.019 0.000 1.014 323 N HN 0.469 nan 8.380 nan 0.000 0.512 324 K N 0.631 121.047 120.400 0.026 0.000 2.126 324 K HA 0.280 4.602 4.320 0.003 0.000 0.257 324 K C -0.913 175.706 176.600 0.032 0.000 1.007 324 K CA -0.614 55.688 56.287 0.027 0.000 0.928 324 K CB 0.553 33.069 32.500 0.026 0.000 1.013 324 K HN 0.012 nan 8.250 nan 0.000 0.473 325 L N 3.114 124.357 121.223 0.033 0.000 2.275 325 L HA 0.262 4.604 4.340 0.003 0.000 0.288 325 L C -0.708 176.190 176.870 0.046 0.000 1.046 325 L CA -0.637 54.227 54.840 0.039 0.000 0.805 325 L CB 1.658 43.738 42.059 0.035 0.000 1.193 325 L HN 0.274 nan 8.230 nan 0.000 0.426 326 V N 4.973 124.922 119.914 0.058 0.000 2.408 326 V HA 0.257 4.379 4.120 0.003 0.000 0.267 326 V C -2.032 174.109 176.094 0.077 0.000 1.047 326 V CA -1.601 60.738 62.300 0.066 0.000 0.937 326 V CB 0.754 32.623 31.823 0.077 0.000 0.999 326 V HN 0.600 nan 8.190 nan 0.000 0.472 327 P HA 0.309 nan 4.420 nan 0.000 0.267 327 P C -0.431 176.929 177.300 0.100 0.000 1.205 327 P CA -0.079 63.068 63.100 0.077 0.000 0.765 327 P CB 0.590 32.326 31.700 0.059 0.000 0.828 328 R N 2.940 123.517 120.500 0.128 0.000 2.808 328 R HA 0.606 4.948 4.340 0.003 0.000 0.272 328 R C -1.511 174.906 176.300 0.195 0.000 0.995 328 R CA -0.852 55.348 56.100 0.167 0.000 0.917 328 R CB 1.030 31.463 30.300 0.222 0.000 1.217 328 R HN 0.334 nan 8.270 nan 0.000 0.471 329 L N 3.385 124.740 121.223 0.219 0.000 2.272 329 L HA 0.504 4.846 4.340 0.003 0.000 0.289 329 L C -0.861 176.274 176.870 0.441 0.000 1.032 329 L CA -1.024 53.994 54.840 0.296 0.000 0.810 329 L CB 1.504 43.658 42.059 0.159 0.000 1.205 329 L HN 0.435 nan 8.230 nan 0.000 0.422 330 L N 3.721 125.231 121.223 0.479 0.000 2.280 330 L HA 0.686 5.028 4.340 0.003 0.000 0.287 330 L C 0.125 177.165 176.870 0.284 0.000 1.023 330 L CA 0.052 55.133 54.840 0.400 0.000 0.819 330 L CB 1.371 43.633 42.059 0.337 0.000 1.212 330 L HN 0.488 nan 8.230 nan 0.000 0.420 331 G N 6.044 114.854 108.800 0.017 0.000 2.388 331 G HA2 0.658 4.620 3.960 0.003 0.000 0.330 331 G HA3 0.658 4.620 3.960 0.003 0.000 0.330 331 G C -1.090 173.701 174.900 -0.182 0.000 1.142 331 G CA -0.444 44.349 45.100 -0.512 0.000 0.908 331 G HN 0.423 nan 8.290 nan 0.000 0.473 332 I N 1.463 121.943 120.570 -0.151 0.000 2.545 332 I HA 0.542 4.714 4.170 0.003 0.000 0.292 332 I C 0.332 176.469 176.117 0.034 0.000 1.040 332 I CA -0.705 60.600 61.300 0.009 0.000 1.068 332 I CB 1.414 39.462 38.000 0.080 0.000 1.251 332 I HN 0.650 nan 8.210 nan 0.000 0.424 333 T N 1.037 115.604 114.554 0.022 0.000 2.887 333 T HA 0.394 4.746 4.350 0.003 0.000 0.292 333 T C 0.690 175.110 174.700 -0.468 0.000 1.087 333 T CA -0.865 61.148 62.100 -0.146 0.000 1.009 333 T CB 2.119 70.891 68.868 -0.159 0.000 1.203 333 T HN 0.721 nan 8.240 nan 0.000 0.518 334 K N 0.239 120.050 120.400 -0.981 0.000 2.589 334 K HA -0.066 4.255 4.320 0.003 0.000 0.195 334 K C 0.841 177.171 176.600 -0.451 0.000 1.040 334 K CA 1.621 57.169 56.287 -1.232 0.000 0.950 334 K CB -0.286 31.698 32.500 -0.859 0.000 0.781 334 K HN 0.869 nan 8.250 nan 0.000 0.486 335 E N -0.423 119.620 120.200 -0.261 0.000 2.753 335 E HA 0.109 4.461 4.350 0.003 0.000 0.218 335 E C -0.076 176.497 176.600 -0.045 0.000 0.956 335 E CA -0.344 55.988 56.400 -0.113 0.000 1.244 335 E CB 0.295 29.937 29.700 -0.096 0.000 1.114 335 E HN 0.419 nan 8.360 nan 0.000 0.530 336 C N -1.087 118.195 119.300 -0.029 0.000 3.231 336 C HA 0.740 5.202 4.460 0.003 0.000 0.343 336 C C -1.523 173.508 174.990 0.068 0.000 1.349 336 C CA -0.682 58.356 59.018 0.033 0.000 1.209 336 C CB 1.305 29.050 27.740 0.010 0.000 1.475 336 C HN 0.023 nan 8.230 nan 0.000 0.460 337 V N 2.624 122.632 119.914 0.156 0.000 2.656 337 V HA 0.812 4.934 4.120 0.003 0.000 0.307 337 V C 0.072 176.303 176.094 0.229 0.000 1.051 337 V CA -0.190 62.239 62.300 0.215 0.000 0.893 337 V CB 1.679 33.708 31.823 0.343 0.000 0.999 337 V HN 1.127 nan 8.190 nan 0.000 0.426 338 M N 3.347 123.032 119.600 0.142 0.000 2.619 338 M HA 0.737 5.219 4.480 0.003 0.000 0.297 338 M C -0.952 175.420 176.300 0.120 0.000 1.229 338 M CA -0.877 54.452 55.300 0.048 0.000 0.860 338 M CB 2.628 35.234 32.600 0.010 0.000 1.741 338 M HN 0.298 nan 8.290 nan 0.000 0.462 339 R N 1.551 122.054 120.500 0.004 0.000 2.265 339 R HA 0.708 5.050 4.340 0.003 0.000 0.328 339 R C -1.538 174.839 176.300 0.129 0.000 0.969 339 R CA -0.655 55.508 56.100 0.106 0.000 0.832 339 R CB 2.038 32.334 30.300 -0.007 0.000 1.139 339 R HN 0.643 nan 8.270 nan 0.000 0.457 340 V N 2.789 122.841 119.914 0.229 0.000 2.540 340 V HA 0.079 4.201 4.120 0.003 0.000 0.302 340 V C 0.111 176.292 176.094 0.144 0.000 1.035 340 V CA -0.968 61.452 62.300 0.199 0.000 0.873 340 V CB 1.958 33.962 31.823 0.302 0.000 0.992 340 V HN 0.644 nan 8.190 nan 0.000 0.428 341 D N 3.512 123.973 120.400 0.101 0.000 2.487 341 D HA -0.060 4.582 4.640 0.003 0.000 0.243 341 D C 1.156 177.498 176.300 0.070 0.000 1.154 341 D CA 0.320 54.371 54.000 0.085 0.000 0.876 341 D CB 1.186 42.028 40.800 0.070 0.000 1.161 341 D HN 0.691 nan 8.370 nan 0.000 0.478 342 E N 4.024 124.268 120.200 0.072 0.000 2.209 342 E HA -0.198 4.154 4.350 0.003 0.000 0.196 342 E C 1.204 177.836 176.600 0.053 0.000 0.993 342 E CA 1.129 57.560 56.400 0.051 0.000 0.819 342 E CB 0.273 30.008 29.700 0.059 0.000 0.745 342 E HN 0.560 nan 8.360 nan 0.000 0.477 343 K N -0.723 119.720 120.400 0.071 0.000 2.214 343 K HA -0.015 4.307 4.320 0.003 0.000 0.210 343 K C 2.150 178.821 176.600 0.119 0.000 1.036 343 K CA 1.142 57.488 56.287 0.098 0.000 0.958 343 K CB -0.124 32.418 32.500 0.071 0.000 0.973 343 K HN 0.090 nan 8.250 nan 0.000 0.466 344 T N -0.370 114.236 114.554 0.086 0.000 2.995 344 T HA 0.016 4.367 4.350 0.003 0.000 0.269 344 T C 0.461 175.214 174.700 0.087 0.000 1.091 344 T CA 0.645 62.794 62.100 0.083 0.000 1.128 344 T CB -0.020 68.884 68.868 0.060 0.000 0.891 344 T HN 0.200 nan 8.240 nan 0.000 0.492 345 K N -0.017 120.429 120.400 0.077 0.000 3.341 345 K HA -0.113 4.209 4.320 0.003 0.000 0.305 345 K C -0.394 176.251 176.600 0.076 0.000 1.270 345 K CA 0.790 57.112 56.287 0.059 0.000 0.897 345 K CB -1.867 30.672 32.500 0.064 0.000 1.264 345 K HN 0.556 nan 8.250 nan 0.000 0.468 346 E N 0.572 120.814 120.200 0.071 0.000 2.354 346 E HA 0.188 4.540 4.350 0.003 0.000 0.269 346 E C 0.102 176.742 176.600 0.066 0.000 1.036 346 E CA -0.409 56.029 56.400 0.064 0.000 0.876 346 E CB 1.087 30.815 29.700 0.046 0.000 1.009 346 E HN -0.084 nan 8.360 nan 0.000 0.416 347 V N 5.702 125.650 119.914 0.057 0.000 2.397 347 V HA 0.007 4.129 4.120 0.003 0.000 0.262 347 V C 1.671 177.758 176.094 -0.011 0.000 1.047 347 V CA 0.219 62.542 62.300 0.037 0.000 1.003 347 V CB -0.265 31.575 31.823 0.027 0.000 1.037 347 V HN 0.609 nan 8.190 nan 0.000 0.480 348 I N 2.840 123.400 120.570 -0.017 0.000 2.141 348 I HA -0.061 4.111 4.170 0.003 0.000 0.236 348 I C 1.191 177.224 176.117 -0.140 0.000 1.071 348 I CA 1.257 62.529 61.300 -0.047 0.000 1.345 348 I CB 0.096 38.090 38.000 -0.010 0.000 1.066 348 I HN 0.621 nan 8.210 nan 0.000 0.406 349 Q N 0.624 120.271 119.800 -0.256 0.000 2.379 349 Q HA 0.382 4.724 4.340 0.003 0.000 0.278 349 Q C -1.194 174.388 176.000 -0.696 0.000 1.068 349 Q CA -0.598 54.895 55.803 -0.517 0.000 0.816 349 Q CB 2.595 30.918 28.738 -0.692 0.000 1.387 349 Q HN 0.177 nan 8.270 nan 0.000 0.413 350 E N 3.116 122.867 120.200 -0.747 0.000 2.292 350 E HA 0.407 4.759 4.350 0.003 0.000 0.272 350 E C -1.588 174.627 176.600 -0.641 0.000 0.881 350 E CA -0.607 55.454 56.400 -0.566 0.000 0.754 350 E CB 1.308 30.859 29.700 -0.248 0.000 1.201 350 E HN 0.502 nan 8.360 nan 0.000 0.425 351 W N 1.563 122.765 121.300 -0.164 0.000 2.781 351 W HA 0.381 5.042 4.660 0.003 0.000 0.345 351 W C -0.174 176.247 176.519 -0.163 0.000 1.085 351 W CA -0.917 56.261 57.345 -0.278 0.000 1.198 351 W CB 2.008 31.237 29.460 -0.386 0.000 1.423 351 W HN 0.416 nan 8.180 nan 0.000 0.532 352 S N 1.648 117.366 115.700 0.029 0.000 2.457 352 S HA 0.270 4.741 4.470 0.003 0.000 0.289 352 S C 1.220 175.860 174.600 0.066 0.000 1.163 352 S CA -0.570 57.643 58.200 0.022 0.000 1.078 352 S CB 0.589 63.776 63.200 -0.022 0.000 0.987 352 S HN 0.464 nan 8.310 nan 0.000 0.482 353 L N 3.818 125.086 121.223 0.075 0.000 2.197 353 L HA -0.161 4.181 4.340 0.003 0.000 0.215 353 L C 2.696 179.620 176.870 0.089 0.000 1.095 353 L CA 1.810 56.702 54.840 0.087 0.000 0.764 353 L CB -1.193 40.903 42.059 0.062 0.000 0.897 353 L HN 0.853 nan 8.230 nan 0.000 0.436 354 T N -4.530 110.062 114.554 0.063 0.000 3.035 354 T HA -0.069 4.282 4.350 0.003 0.000 0.268 354 T C 1.453 176.197 174.700 0.073 0.000 1.109 354 T CA 0.780 62.919 62.100 0.065 0.000 1.119 354 T CB -0.257 68.639 68.868 0.047 0.000 0.900 354 T HN 0.299 nan 8.240 nan 0.000 0.503 355 N N 0.789 119.524 118.700 0.060 0.000 2.336 355 N HA 0.246 4.988 4.740 0.003 0.000 0.189 355 N C 0.078 175.705 175.510 0.196 0.000 1.113 355 N CA 0.047 53.136 53.050 0.064 0.000 0.858 355 N CB 0.249 38.611 38.487 -0.208 0.000 0.970 355 N HN 0.505 nan 8.380 nan 0.000 0.471 356 I N 1.730 122.411 120.570 0.187 0.000 2.363 356 I HA -0.006 4.166 4.170 0.003 0.000 0.292 356 I C 1.637 177.833 176.117 0.131 0.000 1.075 356 I CA 0.002 61.389 61.300 0.146 0.000 1.333 356 I CB 1.033 39.129 38.000 0.159 0.000 1.415 356 I HN -0.051 nan 8.210 nan 0.000 0.502 357 K N 7.871 128.308 120.400 0.061 0.000 2.021 357 K HA 0.025 4.346 4.320 0.003 0.000 0.205 357 K C 0.586 177.163 176.600 -0.038 0.000 1.047 357 K CA 0.944 57.248 56.287 0.029 0.000 0.943 357 K CB 0.423 32.935 32.500 0.019 0.000 0.725 357 K HN 0.724 nan 8.250 nan 0.000 0.439 358 R N -1.876 118.573 120.500 -0.086 0.000 2.762 358 R HA 0.369 4.711 4.340 0.003 0.000 0.271 358 R C -1.910 174.302 176.300 -0.147 0.000 1.038 358 R CA -1.122 54.815 56.100 -0.271 0.000 0.906 358 R CB 0.537 30.620 30.300 -0.362 0.000 1.259 358 R HN 0.173 nan 8.270 nan 0.000 0.457 359 W N -1.057 120.062 121.300 -0.301 0.000 3.213 359 W HA 0.831 5.492 4.660 0.002 0.000 0.318 359 W C -2.013 174.262 176.519 -0.406 0.000 1.248 359 W CA -1.007 56.068 57.345 -0.450 0.000 1.187 359 W CB 1.440 30.669 29.460 -0.385 0.000 1.403 359 W HN 0.835 nan 8.180 nan 0.000 0.556 360 A N 1.896 124.511 122.820 -0.342 0.000 2.374 360 A HA 0.936 5.257 4.320 0.003 0.000 0.305 360 A C -1.185 176.283 177.584 -0.193 0.000 1.053 360 A CA -0.569 51.311 52.037 -0.261 0.000 0.726 360 A CB 1.052 19.868 19.000 -0.307 0.000 1.229 360 A HN 1.612 nan 8.150 nan 0.000 0.431 361 A N 1.864 124.689 122.820 0.009 0.000 2.330 361 A HA 0.823 5.145 4.320 0.003 0.000 0.313 361 A C 0.056 177.671 177.584 0.051 0.000 1.124 361 A CA 0.086 52.201 52.037 0.130 0.000 0.774 361 A CB 0.883 20.050 19.000 0.279 0.000 1.198 361 A HN 2.029 nan 8.150 nan 0.000 0.465 362 S N 2.245 117.969 115.700 0.040 0.000 2.568 362 S HA 0.740 5.212 4.470 0.003 0.000 0.293 362 S C -2.382 172.232 174.600 0.025 0.000 1.089 362 S CA -1.345 56.863 58.200 0.013 0.000 0.945 362 S CB 1.927 65.120 63.200 -0.013 0.000 1.077 362 S HN 0.424 nan 8.310 nan 0.000 0.485 363 P HA 0.054 nan 4.420 nan 0.000 0.250 363 P C 0.163 177.471 177.300 0.014 0.000 1.239 363 P CA 0.789 63.897 63.100 0.014 0.000 0.756 363 P CB -0.063 31.642 31.700 0.008 0.000 1.013 364 K N -0.747 119.661 120.400 0.014 0.000 2.588 364 K HA 0.118 4.440 4.320 0.003 0.000 0.216 364 K C -0.018 176.591 176.600 0.016 0.000 1.382 364 K CA 0.049 56.344 56.287 0.013 0.000 1.008 364 K CB 1.019 33.522 32.500 0.005 0.000 1.138 364 K HN 0.157 nan 8.250 nan 0.000 0.619 365 S N -1.175 114.540 115.700 0.025 0.000 2.636 365 S HA 0.565 5.037 4.470 0.003 0.000 0.268 365 S C -1.640 173.018 174.600 0.097 0.000 1.159 365 S CA -0.889 57.331 58.200 0.033 0.000 0.815 365 S CB 1.420 64.613 63.200 -0.012 0.000 1.130 365 S HN 0.071 nan 8.310 nan 0.000 0.471 366 F N 0.710 120.596 119.950 -0.107 0.000 2.588 366 F HA 0.669 5.198 4.527 0.003 0.000 0.318 366 F C -1.140 174.574 175.800 -0.143 0.000 1.155 366 F CA 0.107 58.037 58.000 -0.116 0.000 0.967 366 F CB 2.062 40.980 39.000 -0.137 0.000 1.236 366 F HN 0.795 nan 8.300 nan 0.000 0.455 367 T N 6.790 120.851 114.554 -0.821 0.000 2.863 367 T HA 0.652 5.004 4.350 0.003 0.000 0.285 367 T C -0.930 173.271 174.700 -0.832 0.000 1.009 367 T CA -0.590 61.110 62.100 -0.668 0.000 0.989 367 T CB 1.662 70.223 68.868 -0.512 0.000 1.004 367 T HN 0.484 nan 8.240 nan 0.000 0.455 368 L N 2.614 123.498 121.223 -0.565 0.000 2.341 368 L HA 0.535 4.877 4.340 0.003 0.000 0.278 368 L C -0.716 175.738 176.870 -0.694 0.000 1.005 368 L CA -0.881 53.584 54.840 -0.624 0.000 0.818 368 L CB 1.773 43.463 42.059 -0.615 0.000 1.259 368 L HN 0.582 nan 8.230 nan 0.000 0.418 369 D N 1.985 122.016 120.400 -0.616 0.000 2.453 369 D HA 0.282 4.924 4.640 0.003 0.000 0.238 369 D C 0.157 176.239 176.300 -0.364 0.000 1.088 369 D CA -0.349 53.475 54.000 -0.293 0.000 0.854 369 D CB 0.839 41.557 40.800 -0.136 0.000 1.076 369 D HN 0.217 nan 8.370 nan 0.000 0.533 370 F N 2.344 122.324 119.950 0.050 0.000 2.710 370 F HA 0.253 4.782 4.527 0.003 0.000 0.298 370 F C 2.237 178.097 175.800 0.099 0.000 1.137 370 F CA 0.410 58.425 58.000 0.025 0.000 1.444 370 F CB -0.264 38.733 39.000 -0.004 0.000 1.111 370 F HN 0.607 nan 8.300 nan 0.000 0.580 371 G N 1.552 110.483 108.800 0.219 0.000 2.846 371 G HA2 -0.447 3.515 3.960 0.003 0.000 0.317 371 G HA3 -0.447 3.515 3.960 0.003 0.000 0.317 371 G C 0.954 175.959 174.900 0.174 0.000 1.210 371 G CA 0.621 45.819 45.100 0.164 0.000 0.972 371 G HN 0.415 nan 8.290 nan 0.000 0.567 372 D N 0.418 120.925 120.400 0.178 0.000 2.324 372 D HA 0.161 4.803 4.640 0.003 0.000 0.235 372 D C 1.428 177.856 176.300 0.214 0.000 1.095 372 D CA 0.893 54.987 54.000 0.157 0.000 0.871 372 D CB 0.068 40.941 40.800 0.122 0.000 0.906 372 D HN 0.545 nan 8.370 nan 0.000 0.522 373 Y N 1.683 122.062 120.300 0.132 0.000 2.239 373 Y HA 0.083 4.635 4.550 0.003 0.000 0.293 373 Y C 1.111 177.071 175.900 0.100 0.000 1.126 373 Y CA 0.831 59.003 58.100 0.119 0.000 1.128 373 Y CB 0.290 38.839 38.460 0.149 0.000 1.066 373 Y HN 0.067 nan 8.280 nan 0.000 0.516 374 Q N -0.052 119.889 119.800 0.235 0.000 2.528 374 Q HA 0.401 4.743 4.340 0.003 0.000 0.289 374 Q C -1.726 174.351 176.000 0.128 0.000 1.091 374 Q CA -1.097 54.780 55.803 0.123 0.000 0.797 374 Q CB 2.035 30.902 28.738 0.215 0.000 1.466 374 Q HN 0.046 nan 8.270 nan 0.000 0.436 375 D N 0.115 120.556 120.400 0.069 0.000 2.283 375 D HA 0.542 5.184 4.640 0.003 0.000 0.248 375 D C 0.129 176.437 176.300 0.013 0.000 1.072 375 D CA 1.329 55.340 54.000 0.018 0.000 0.929 375 D CB 1.114 41.914 40.800 0.000 0.000 1.182 375 D HN 0.927 nan 8.370 nan 0.000 0.433 376 G N -0.381 108.350 108.800 -0.115 0.000 2.856 376 G HA2 -0.214 3.748 3.960 0.003 0.000 0.674 376 G HA3 -0.214 3.748 3.960 0.003 0.000 0.674 376 G C -0.732 174.099 174.900 -0.115 0.000 1.519 376 G CA -0.628 44.360 45.100 -0.186 0.000 0.940 376 G HN 0.272 nan 8.290 nan 0.000 0.564 377 Y N -0.893 119.458 120.300 0.084 0.000 2.707 377 Y HA 0.681 5.233 4.550 0.003 0.000 0.409 377 Y C 0.628 176.636 175.900 0.180 0.000 1.343 377 Y CA -0.158 57.971 58.100 0.049 0.000 1.663 377 Y CB 0.251 38.676 38.460 -0.059 0.000 1.678 377 Y HN 0.845 nan 8.280 nan 0.000 0.687 378 Y N 0.060 120.450 120.300 0.151 0.000 2.325 378 Y HA 0.477 5.029 4.550 0.003 0.000 0.336 378 Y C -1.354 174.568 175.900 0.037 0.000 1.130 378 Y CA -0.973 57.193 58.100 0.109 0.000 1.264 378 Y CB 0.686 39.178 38.460 0.055 0.000 1.128 378 Y HN 0.373 nan 8.280 nan 0.000 0.469 379 S N 4.561 120.096 115.700 -0.276 0.000 2.475 379 S HA 0.835 5.307 4.470 0.003 0.000 0.298 379 S C -0.685 173.711 174.600 -0.340 0.000 1.119 379 S CA -0.523 57.509 58.200 -0.279 0.000 1.085 379 S CB 1.490 64.619 63.200 -0.118 0.000 1.028 379 S HN 0.772 nan 8.310 nan 0.000 0.489 380 V N 1.285 121.057 119.914 -0.236 0.000 3.007 380 V HA 0.609 4.731 4.120 0.003 0.000 0.311 380 V C -0.854 175.220 176.094 -0.033 0.000 1.120 380 V CA -1.065 61.152 62.300 -0.138 0.000 0.980 380 V CB 1.772 33.522 31.823 -0.122 0.000 1.033 380 V HN 0.850 nan 8.190 nan 0.000 0.429 381 Q N 1.553 121.349 119.800 -0.006 0.000 2.279 381 Q HA 0.648 4.990 4.340 0.003 0.000 0.256 381 Q C -0.489 175.529 176.000 0.030 0.000 0.937 381 Q CA 0.170 55.981 55.803 0.013 0.000 0.933 381 Q CB 1.274 30.022 28.738 0.016 0.000 1.189 381 Q HN 1.154 nan 8.270 nan 0.000 0.417 382 T N 0.748 115.321 114.554 0.031 0.000 2.827 382 T HA 0.218 4.569 4.350 0.003 0.000 0.328 382 T C 0.014 174.731 174.700 0.029 0.000 1.598 382 T CA 0.033 62.154 62.100 0.035 0.000 1.043 382 T CB 1.270 70.152 68.868 0.023 0.000 1.447 382 T HN 0.661 nan 8.240 nan 0.000 0.491 383 T N -0.395 114.179 114.554 0.033 0.000 3.092 383 T HA 0.382 4.734 4.350 0.003 0.000 0.258 383 T C 0.521 175.236 174.700 0.025 0.000 1.031 383 T CA -0.004 62.112 62.100 0.027 0.000 0.925 383 T CB -0.060 68.825 68.868 0.028 0.000 1.036 383 T HN 0.657 nan 8.240 nan 0.000 0.544 384 E N 0.590 120.801 120.200 0.019 0.000 2.651 384 E HA 0.315 4.667 4.350 0.003 0.000 0.208 384 E C 1.857 178.375 176.600 -0.137 0.000 0.997 384 E CA -0.318 56.083 56.400 0.000 0.000 1.020 384 E CB 0.274 30.051 29.700 0.129 0.000 1.052 384 E HN 0.533 nan 8.360 nan 0.000 0.465 385 G N 1.660 110.411 108.800 -0.082 0.000 2.475 385 G HA2 -0.346 3.616 3.960 0.003 0.000 0.220 385 G HA3 -0.346 3.616 3.960 0.003 0.000 0.220 385 G C 1.541 176.391 174.900 -0.083 0.000 1.125 385 G CA 0.939 46.001 45.100 -0.063 0.000 0.755 385 G HN 0.189 nan 8.290 nan 0.000 0.565 386 E N 0.313 120.487 120.200 -0.042 0.000 2.072 386 E HA -0.074 4.277 4.350 0.003 0.000 0.191 386 E C 2.608 179.152 176.600 -0.094 0.000 0.985 386 E CA 1.182 57.567 56.400 -0.025 0.000 0.801 386 E CB -0.220 29.480 29.700 -0.000 0.000 0.750 386 E HN 0.414 nan 8.360 nan 0.000 0.452 387 Q N 0.001 119.732 119.800 -0.114 0.000 2.079 387 Q HA -0.010 4.332 4.340 0.003 0.000 0.200 387 Q C 2.257 178.090 176.000 -0.278 0.000 0.974 387 Q CA 1.568 57.319 55.803 -0.086 0.000 0.840 387 Q CB -0.215 28.587 28.738 0.107 0.000 0.898 387 Q HN 0.390 nan 8.270 nan 0.000 0.430 388 I N 0.181 120.348 120.570 -0.672 0.000 2.179 388 I HA -0.299 3.873 4.170 0.003 0.000 0.242 388 I C 2.239 177.876 176.117 -0.799 0.000 1.088 388 I CA 1.087 61.722 61.300 -1.107 0.000 1.357 388 I CB -0.606 36.397 38.000 -1.662 0.000 1.051 388 I HN 0.184 nan 8.210 nan 0.000 0.409 389 A N 0.372 122.833 122.820 -0.599 0.000 1.865 389 A HA -0.322 4.000 4.320 0.003 0.000 0.217 389 A C 2.351 179.773 177.584 -0.270 0.000 1.191 389 A CA 2.187 54.077 52.037 -0.246 0.000 0.623 389 A CB -0.923 18.200 19.000 0.205 0.000 0.826 389 A HN 0.542 nan 8.150 nan 0.000 0.444 390 Q N -0.987 118.711 119.800 -0.171 0.000 2.096 390 Q HA -0.205 4.137 4.340 0.003 0.000 0.204 390 Q C 1.979 177.838 176.000 -0.235 0.000 0.982 390 Q CA 1.790 57.512 55.803 -0.135 0.000 0.850 390 Q CB -0.273 28.412 28.738 -0.088 0.000 0.901 390 Q HN 0.533 nan 8.270 nan 0.000 0.422 391 L N 0.681 121.724 121.223 -0.301 0.000 1.989 391 L HA -0.182 4.160 4.340 0.003 0.000 0.211 391 L C 2.112 178.663 176.870 -0.533 0.000 1.071 391 L CA 1.759 56.352 54.840 -0.413 0.000 0.749 391 L CB -0.505 41.370 42.059 -0.306 0.000 0.890 391 L HN 0.351 nan 8.230 nan 0.000 0.431 392 I N -0.553 119.746 120.570 -0.452 0.000 2.226 392 I HA -0.313 3.859 4.170 0.003 0.000 0.245 392 I C 2.556 178.429 176.117 -0.407 0.000 1.100 392 I CA 1.182 62.233 61.300 -0.415 0.000 1.374 392 I CB -0.617 37.042 38.000 -0.569 0.000 1.057 392 I HN 0.391 nan 8.210 nan 0.000 0.413 393 A N 0.881 123.446 122.820 -0.425 0.000 1.902 393 A HA -0.135 4.187 4.320 0.003 0.000 0.217 393 A C 2.439 179.980 177.584 -0.072 0.000 1.181 393 A CA 1.890 53.832 52.037 -0.158 0.000 0.623 393 A CB -1.396 17.634 19.000 0.050 0.000 0.818 393 A HN 0.464 nan 8.150 nan 0.000 0.443 394 G N -1.621 107.084 108.800 -0.160 0.000 2.418 394 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 394 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 394 G C 1.540 176.435 174.900 -0.008 0.000 1.158 394 G CA 1.130 46.156 45.100 -0.123 0.000 0.771 394 G HN 0.653 nan 8.290 nan 0.000 0.545 395 Y N 0.162 120.426 120.300 -0.059 0.000 2.200 395 Y HA 0.042 4.594 4.550 0.003 0.000 0.290 395 Y C 2.801 178.685 175.900 -0.027 0.000 1.137 395 Y CA 0.154 58.225 58.100 -0.047 0.000 1.163 395 Y CB -0.017 38.404 38.460 -0.065 0.000 0.988 395 Y HN 0.099 nan 8.280 nan 0.000 0.518 396 I N -0.016 120.634 120.570 0.133 0.000 2.394 396 I HA -0.280 3.892 4.170 0.003 0.000 0.251 396 I C 1.470 177.648 176.117 0.102 0.000 1.136 396 I CA 1.077 62.439 61.300 0.104 0.000 1.425 396 I CB -0.302 37.762 38.000 0.107 0.000 1.079 396 I HN 0.244 nan 8.210 nan 0.000 0.425 397 D N 0.809 121.266 120.400 0.094 0.000 2.219 397 D HA -0.063 4.578 4.640 0.003 0.000 0.205 397 D C 2.158 178.499 176.300 0.068 0.000 0.970 397 D CA 1.131 55.178 54.000 0.079 0.000 0.851 397 D CB 0.099 40.939 40.800 0.066 0.000 0.943 397 D HN 0.364 nan 8.370 nan 0.000 0.488 398 I N 0.206 120.822 120.570 0.078 0.000 2.716 398 I HA -0.081 4.091 4.170 0.003 0.000 0.259 398 I C 2.175 178.320 176.117 0.047 0.000 1.172 398 I CA 0.256 61.594 61.300 0.063 0.000 1.478 398 I CB 0.120 38.168 38.000 0.079 0.000 1.104 398 I HN -0.073 nan 8.210 nan 0.000 0.439 399 I N 0.260 120.861 120.570 0.051 0.000 2.226 399 I HA -0.196 3.975 4.170 0.003 0.000 0.245 399 I C 1.559 177.697 176.117 0.035 0.000 1.100 399 I CA 0.709 62.031 61.300 0.036 0.000 1.374 399 I CB -0.151 37.873 38.000 0.040 0.000 1.057 399 I HN 0.150 nan 8.210 nan 0.000 0.413 400 L N 0.000 121.249 121.223 0.043 0.000 2.949 400 L HA 0.000 4.342 4.340 0.003 0.000 0.249 400 L CA 0.000 54.862 54.840 0.037 0.000 0.813 400 L CB 0.000 42.085 42.059 0.043 0.000 0.961 400 L HN 0.000 nan 8.230 nan 0.000 0.502