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_B 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 0.000 177.297 177.300 -0.005 0.000 1.155 209 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 209 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 210 V N 1.494 121.408 119.914 -0.001 0.000 2.407 210 V HA -0.214 4.006 4.120 0.168 0.000 0.248 210 V C 2.681 178.780 176.094 0.009 0.000 1.055 210 V CA 2.498 64.800 62.300 0.003 0.000 1.049 210 V CB -0.675 31.150 31.823 0.003 0.000 0.662 210 V HN 0.290 nan 8.190 nan 0.000 0.455 211 Q N -0.781 119.024 119.800 0.008 0.000 2.124 211 Q HA -0.205 4.236 4.340 0.168 0.000 0.202 211 Q C 2.251 178.264 176.000 0.021 0.000 0.977 211 Q CA 1.536 57.347 55.803 0.013 0.000 0.850 211 Q CB -0.269 28.475 28.738 0.011 0.000 0.901 211 Q HN 0.547 nan 8.270 nan 0.000 0.429 212 L N 1.045 122.278 121.223 0.017 0.000 2.141 212 L HA -0.158 4.283 4.340 0.168 0.000 0.209 212 L C 1.745 178.645 176.870 0.050 0.000 1.094 212 L CA 1.766 56.620 54.840 0.023 0.000 0.763 212 L CB -0.394 41.663 42.059 -0.003 0.000 0.908 212 L HN 0.130 nan 8.230 nan 0.000 0.437 213 N N -1.035 117.689 118.700 0.039 0.000 2.354 213 N HA -0.114 4.727 4.740 0.168 0.000 0.179 213 N C 1.704 177.266 175.510 0.088 0.000 1.021 213 N CA 1.202 54.297 53.050 0.075 0.000 0.887 213 N CB -0.139 38.370 38.487 0.036 0.000 0.974 213 N HN 0.443 nan 8.380 nan 0.000 0.437 214 L N -0.128 121.123 121.223 0.047 0.000 2.072 214 L HA -0.045 4.396 4.340 0.168 0.000 0.205 214 L C 2.116 179.002 176.870 0.027 0.000 1.079 214 L CA 0.689 55.544 54.840 0.025 0.000 0.752 214 L CB -0.419 41.649 42.059 0.015 0.000 0.906 214 L HN 0.210 nan 8.230 nan 0.000 0.436 215 L N -1.388 119.866 121.223 0.051 0.000 2.046 215 L HA -0.263 4.178 4.340 0.168 0.000 0.208 215 L C 2.677 179.592 176.870 0.074 0.000 1.077 215 L CA 1.357 56.235 54.840 0.063 0.000 0.747 215 L CB -0.693 41.408 42.059 0.070 0.000 0.896 215 L HN 0.245 nan 8.230 nan 0.000 0.432 216 Y N 0.700 120.975 120.300 -0.041 0.000 2.089 216 Y HA -0.230 4.421 4.550 0.168 0.000 0.282 216 Y C 2.451 178.259 175.900 -0.153 0.000 1.139 216 Y CA 1.660 59.697 58.100 -0.104 0.000 1.123 216 Y CB -0.617 37.757 38.460 -0.145 0.000 0.980 216 Y HN -0.184 nan 8.280 nan 0.000 0.493 217 V N 0.775 120.503 119.914 -0.311 0.000 2.380 217 V HA -0.348 3.872 4.120 0.168 0.000 0.251 217 V C 2.398 178.312 176.094 -0.301 0.000 1.063 217 V CA 2.296 64.363 62.300 -0.389 0.000 1.055 217 V CB -0.896 30.835 31.823 -0.154 0.000 0.657 217 V HN 0.420 nan 8.190 nan 0.000 0.455 218 Q N 0.395 120.097 119.800 -0.163 0.000 2.016 218 Q HA -0.107 4.334 4.340 0.168 0.000 0.200 218 Q C 2.209 178.158 176.000 -0.085 0.000 0.978 218 Q CA 2.284 58.029 55.803 -0.096 0.000 0.833 218 Q CB -0.724 27.997 28.738 -0.027 0.000 0.895 218 Q HN 0.572 nan 8.270 nan 0.000 0.427 219 A N 0.668 123.460 122.820 -0.046 0.000 1.902 219 A HA -0.215 4.206 4.320 0.168 0.000 0.217 219 A C 2.180 179.738 177.584 -0.044 0.000 1.181 219 A CA 1.740 53.810 52.037 0.056 0.000 0.623 219 A CB -0.689 18.419 19.000 0.180 0.000 0.818 219 A HN 0.419 nan 8.150 nan 0.000 0.443 220 R N -0.355 119.967 120.500 -0.297 0.000 2.070 220 R HA -0.170 4.271 4.340 0.168 0.000 0.233 220 R C 1.456 177.601 176.300 -0.259 0.000 1.137 220 R CA 1.930 57.789 56.100 -0.402 0.000 0.945 220 R CB -0.462 29.262 30.300 -0.960 0.000 0.845 220 R HN 0.409 nan 8.270 nan 0.000 0.430 221 D N 0.804 121.048 120.400 -0.260 0.000 2.149 221 D HA -0.153 4.588 4.640 0.168 0.000 0.198 221 D C 1.416 177.645 176.300 -0.119 0.000 0.990 221 D CA 1.272 55.165 54.000 -0.178 0.000 0.839 221 D CB -0.383 40.322 40.800 -0.159 0.000 0.948 221 D HN 0.303 nan 8.370 nan 0.000 0.460 222 D N -0.234 120.113 120.400 -0.088 0.000 2.219 222 D HA -0.035 4.706 4.640 0.168 0.000 0.205 222 D C 2.175 178.455 176.300 -0.034 0.000 0.970 222 D CA 0.328 54.306 54.000 -0.036 0.000 0.851 222 D CB 0.050 40.861 40.800 0.019 0.000 0.943 222 D HN 0.311 nan 8.370 nan 0.000 0.488 223 I N 0.079 120.590 120.570 -0.100 0.000 2.400 223 I HA -0.114 4.156 4.170 0.168 0.000 0.248 223 I C 2.255 178.307 176.117 -0.108 0.000 1.109 223 I CA 0.346 61.548 61.300 -0.163 0.000 1.425 223 I CB 0.061 37.857 38.000 -0.341 0.000 1.094 223 I HN -0.085 nan 8.210 nan 0.000 0.425 224 L N 1.154 122.317 121.223 -0.100 0.000 2.083 224 L HA -0.203 4.238 4.340 0.168 0.000 0.209 224 L C 2.060 178.880 176.870 -0.083 0.000 1.083 224 L CA 1.910 56.702 54.840 -0.081 0.000 0.752 224 L CB -0.798 41.196 42.059 -0.108 0.000 0.899 224 L HN 0.509 nan 8.230 nan 0.000 0.433 225 N N -0.997 117.651 118.700 -0.087 0.000 2.412 225 N HA 0.013 4.854 4.740 0.168 0.000 0.184 225 N C 1.391 176.851 175.510 -0.083 0.000 1.101 225 N CA 0.648 53.650 53.050 -0.080 0.000 0.881 225 N CB 0.570 39.011 38.487 -0.076 0.000 0.969 225 N HN 0.271 nan 8.380 nan 0.000 0.459 226 G N 0.255 109.001 108.800 -0.089 0.000 2.234 226 G HA2 -0.348 3.713 3.960 0.168 0.000 0.235 226 G HA3 -0.348 3.713 3.960 0.168 0.000 0.235 226 G C 1.038 175.900 174.900 -0.063 0.000 0.997 226 G CA 0.322 45.364 45.100 -0.098 0.000 0.623 226 G HN 0.339 nan 8.290 nan 0.000 0.514 227 S N 0.105 115.779 115.700 -0.043 0.000 2.392 227 S HA -0.136 4.435 4.470 0.168 0.000 0.232 227 S C 1.068 175.700 174.600 0.053 0.000 1.041 227 S CA 1.726 59.915 58.200 -0.020 0.000 1.026 227 S CB -0.155 63.024 63.200 -0.035 0.000 0.845 227 S HN 0.886 nan 8.310 nan 0.000 0.465 228 H N 1.801 120.830 119.070 -0.068 0.000 2.691 228 H HA 0.448 5.106 4.556 0.168 0.000 0.281 228 H C -3.230 172.062 175.328 -0.059 0.000 1.121 228 H CA -3.339 52.687 56.048 -0.037 0.000 1.254 228 H CB 0.316 30.060 29.762 -0.029 0.000 1.390 228 H HN -0.009 nan 8.280 nan 0.000 0.491 229 P HA 0.064 nan 4.420 nan 0.000 0.267 229 P C -0.720 176.581 177.300 0.001 0.000 1.209 229 P CA 0.021 63.070 63.100 -0.085 0.000 0.763 229 P CB 0.839 32.321 31.700 -0.364 0.000 0.816 230 V N 0.288 120.210 119.914 0.015 0.000 3.159 230 V HA 0.752 4.973 4.120 0.168 0.000 0.308 230 V C 0.028 176.267 176.094 0.241 0.000 1.190 230 V CA -1.057 61.306 62.300 0.106 0.000 1.037 230 V CB 1.689 33.579 31.823 0.111 0.000 1.060 230 V HN 0.521 nan 8.190 nan 0.000 0.437 231 S N 1.279 117.098 115.700 0.198 0.000 2.617 231 S HA 0.347 4.918 4.470 0.168 0.000 0.259 231 S C 0.730 175.425 174.600 0.159 0.000 1.301 231 S CA 0.350 58.668 58.200 0.198 0.000 0.984 231 S CB 0.396 63.648 63.200 0.086 0.000 0.954 231 S HN 1.173 nan 8.310 nan 0.000 0.572 232 F N 1.350 121.115 119.950 -0.308 0.000 2.113 232 F HA -0.051 4.584 4.527 0.180 0.000 0.297 232 F C 1.898 177.525 175.800 -0.288 0.000 1.103 232 F CA 1.861 59.448 58.000 -0.688 0.000 1.248 232 F CB -0.899 37.683 39.000 -0.697 0.000 0.999 232 F HN 0.633 nan 8.300 nan 0.000 0.475 233 D N 0.510 120.750 120.400 -0.266 0.000 2.106 233 D HA -0.194 4.547 4.640 0.168 0.000 0.191 233 D C 2.196 178.321 176.300 -0.291 0.000 0.997 233 D CA 1.327 55.135 54.000 -0.320 0.000 0.834 233 D CB -0.285 40.417 40.800 -0.164 0.000 0.956 233 D HN 0.243 nan 8.370 nan 0.000 0.448 234 K N 0.801 121.092 120.400 -0.183 0.000 2.097 234 K HA -0.024 4.397 4.320 0.168 0.000 0.206 234 K C 2.071 178.585 176.600 -0.142 0.000 1.049 234 K CA 0.734 56.887 56.287 -0.224 0.000 0.933 234 K CB -0.393 32.046 32.500 -0.102 0.000 0.717 234 K HN 0.070 nan 8.250 nan 0.000 0.442 235 A N 0.642 123.492 122.820 0.051 0.000 1.933 235 A HA -0.175 4.246 4.320 0.168 0.000 0.218 235 A C 2.552 180.185 177.584 0.082 0.000 1.175 235 A CA 1.595 53.772 52.037 0.233 0.000 0.628 235 A CB -0.817 18.402 19.000 0.365 0.000 0.814 235 A HN 0.372 nan 8.150 nan 0.000 0.444 236 C N -0.843 118.343 119.300 -0.190 0.000 2.464 236 C HA 0.019 4.580 4.460 0.168 0.000 0.278 236 C C 2.549 177.428 174.990 -0.185 0.000 1.375 236 C CA 0.784 59.664 59.018 -0.230 0.000 1.761 236 C CB -1.123 26.344 27.740 -0.455 0.000 1.944 236 C HN 0.675 nan 8.230 nan 0.000 0.509 237 E N 0.383 120.426 120.200 -0.262 0.000 2.047 237 E HA -0.143 4.307 4.350 0.168 0.000 0.191 237 E C 1.785 178.232 176.600 -0.255 0.000 0.987 237 E CA 1.287 57.469 56.400 -0.363 0.000 0.799 237 E CB -0.242 29.182 29.700 -0.460 0.000 0.752 237 E HN 0.677 nan 8.360 nan 0.000 0.449 238 F N 1.147 121.098 119.950 0.002 0.000 2.069 238 F HA -0.263 4.370 4.527 0.178 0.000 0.298 238 F C 2.586 178.600 175.800 0.357 0.000 1.113 238 F CA 0.771 58.864 58.000 0.155 0.000 1.214 238 F CB -0.394 38.575 39.000 -0.052 0.000 0.978 238 F HN 0.052 nan 8.300 nan 0.000 0.474 239 A N 0.586 123.652 122.820 0.410 0.000 1.927 239 A HA -0.226 4.195 4.320 0.168 0.000 0.220 239 A C 2.473 180.203 177.584 0.243 0.000 1.185 239 A CA 2.122 54.377 52.037 0.362 0.000 0.639 239 A CB -1.729 17.396 19.000 0.208 0.000 0.820 239 A HN 0.458 nan 8.150 nan 0.000 0.451 240 G N -1.436 107.402 108.800 0.063 0.000 2.446 240 G HA2 -0.165 3.896 3.960 0.168 0.000 0.217 240 G HA3 -0.165 3.896 3.960 0.168 0.000 0.217 240 G C 1.319 176.243 174.900 0.040 0.000 1.168 240 G CA 1.155 46.233 45.100 -0.035 0.000 0.771 240 G HN 0.418 nan 8.290 nan 0.000 0.551 241 F N 0.656 120.739 119.950 0.220 0.000 2.134 241 F HA -0.004 4.538 4.527 0.025 0.000 0.299 241 F C 2.874 178.818 175.800 0.240 0.000 1.097 241 F CA 1.331 59.495 58.000 0.273 0.000 1.264 241 F CB -0.675 38.612 39.000 0.479 0.000 1.001 241 F HN 0.178 nan 8.300 nan 0.000 0.479 242 Q N -0.589 119.528 119.800 0.528 0.000 2.084 242 Q HA -0.211 4.230 4.340 0.168 0.000 0.202 242 Q C 2.402 178.499 176.000 0.161 0.000 0.978 242 Q CA 2.009 58.015 55.803 0.338 0.000 0.844 242 Q CB -0.339 28.632 28.738 0.389 0.000 0.898 242 Q HN 0.439 nan 8.270 nan 0.000 0.426 243 C N 0.152 119.509 119.300 0.094 0.000 2.436 243 C HA -0.155 4.406 4.460 0.168 0.000 0.277 243 C C 2.690 177.461 174.990 -0.365 0.000 1.241 243 C CA 1.163 60.034 59.018 -0.244 0.000 1.721 243 C CB -0.921 26.538 27.740 -0.468 0.000 2.043 243 C HN 0.629 nan 8.230 nan 0.000 0.472 244 Q N 0.886 120.528 119.800 -0.262 0.000 2.045 244 Q HA -0.176 4.264 4.340 0.168 0.000 0.206 244 Q C 1.807 177.838 176.000 0.052 0.000 0.991 244 Q CA 2.044 57.884 55.803 0.062 0.000 0.851 244 Q CB -0.432 28.441 28.738 0.225 0.000 0.911 244 Q HN 0.688 nan 8.270 nan 0.000 0.418 245 I N -0.048 120.522 120.570 -0.000 0.000 2.163 245 I HA -0.330 3.941 4.170 0.168 0.000 0.243 245 I C 2.388 178.442 176.117 -0.104 0.000 1.085 245 I CA 1.674 62.932 61.300 -0.070 0.000 1.347 245 I CB -0.372 37.527 38.000 -0.169 0.000 1.044 245 I HN 0.348 nan 8.210 nan 0.000 0.408 246 Q N -0.412 119.252 119.800 -0.226 0.000 2.269 246 Q HA -0.017 4.423 4.340 0.168 0.000 0.201 246 Q C 1.710 177.544 176.000 -0.277 0.000 0.946 246 Q CA 1.246 56.830 55.803 -0.365 0.000 0.877 246 Q CB 0.166 28.513 28.738 -0.652 0.000 0.963 246 Q HN 0.540 nan 8.270 nan 0.000 0.472 247 F N -0.797 119.238 119.950 0.142 0.000 2.752 247 F HA 0.346 4.972 4.527 0.165 0.000 0.310 247 F C 1.172 177.107 175.800 0.224 0.000 1.097 247 F CA -0.050 58.065 58.000 0.193 0.000 1.238 247 F CB 1.107 40.184 39.000 0.129 0.000 1.061 247 F HN 0.082 nan 8.300 nan 0.000 0.591 248 G N 0.849 109.850 108.800 0.336 0.000 2.610 248 G HA2 -0.151 3.910 3.960 0.168 0.000 0.304 248 G HA3 -0.151 3.910 3.960 0.168 0.000 0.304 248 G C -2.964 172.201 174.900 0.442 0.000 1.309 248 G CA -1.530 43.750 45.100 0.299 0.000 0.906 248 G HN -0.113 nan 8.290 nan 0.000 0.521 249 P HA 0.168 nan 4.420 nan 0.000 0.266 249 P C 0.075 177.514 177.300 0.232 0.000 1.186 249 P CA 0.390 63.641 63.100 0.252 0.000 0.767 249 P CB 0.196 31.968 31.700 0.121 0.000 0.820 250 H N 2.720 121.651 119.070 -0.232 0.000 2.886 250 H HA 0.149 4.806 4.556 0.168 0.000 0.329 250 H C 0.037 175.284 175.328 -0.136 0.000 1.044 250 H CA 0.618 56.417 56.048 -0.415 0.000 1.456 250 H CB -0.007 29.265 29.762 -0.816 0.000 1.464 250 H HN 0.209 nan 8.280 nan 0.000 0.573 251 N N 4.198 122.425 118.700 -0.789 0.000 2.448 251 N HA 0.043 4.884 4.740 0.168 0.000 0.279 251 N C 0.285 175.211 175.510 -0.973 0.000 1.025 251 N CA -0.348 52.203 53.050 -0.832 0.000 0.898 251 N CB 0.985 38.978 38.487 -0.824 0.000 1.303 251 N HN 0.828 nan 8.380 nan 0.000 0.495 252 E N 1.860 121.677 120.200 -0.637 0.000 2.070 252 E HA -0.244 4.206 4.350 0.168 0.000 0.197 252 E C 0.716 177.084 176.600 -0.387 0.000 1.004 252 E CA 1.605 57.748 56.400 -0.429 0.000 0.805 252 E CB 0.252 29.814 29.700 -0.230 0.000 0.744 252 E HN 0.682 nan 8.360 nan 0.000 0.451 253 Q N -0.098 119.483 119.800 -0.365 0.000 2.311 253 Q HA -0.045 4.396 4.340 0.168 0.000 0.203 253 Q C 1.884 177.670 176.000 -0.357 0.000 0.954 253 Q CA 0.684 56.310 55.803 -0.295 0.000 0.885 253 Q CB 0.202 28.806 28.738 -0.223 0.000 0.963 253 Q HN 0.045 nan 8.270 nan 0.000 0.471 254 K N -0.321 119.742 120.400 -0.562 0.000 2.313 254 K HA 0.035 4.456 4.320 0.168 0.000 0.197 254 K C -0.179 175.905 176.600 -0.861 0.000 1.061 254 K CA 0.236 56.134 56.287 -0.648 0.000 0.980 254 K CB 0.553 32.599 32.500 -0.758 0.000 0.888 254 K HN 0.223 nan 8.250 nan 0.000 0.502 255 H N 1.739 120.307 119.070 -0.838 0.000 2.556 255 H HA 0.149 4.805 4.556 0.167 0.000 0.240 255 H C -0.990 173.884 175.328 -0.756 0.000 1.543 255 H CA -0.805 54.623 56.048 -1.032 0.000 1.287 255 H CB 0.494 29.709 29.762 -0.913 0.000 1.529 255 H HN 0.061 nan 8.280 nan 0.000 0.553 256 K N 0.259 120.482 120.400 -0.294 0.000 2.295 256 K HA 0.750 5.170 4.320 0.168 0.000 0.239 256 K C -0.289 176.437 176.600 0.209 0.000 0.991 256 K CA -1.327 54.901 56.287 -0.098 0.000 0.845 256 K CB 1.709 34.166 32.500 -0.072 0.000 1.197 256 K HN 0.232 nan 8.250 nan 0.000 0.441 257 A N 0.567 123.545 122.820 0.265 0.000 2.615 257 A HA 0.248 4.668 4.320 0.168 0.000 0.240 257 A C 1.341 179.080 177.584 0.258 0.000 1.003 257 A CA 1.320 53.548 52.037 0.319 0.000 0.778 257 A CB -1.507 17.609 19.000 0.192 0.000 0.907 257 A HN 1.442 nan 8.150 nan 0.000 0.507 258 G N 1.296 110.243 108.800 0.246 0.000 2.217 258 G HA2 -0.332 3.729 3.960 0.168 0.000 0.246 258 G HA3 -0.332 3.729 3.960 0.168 0.000 0.246 258 G C 0.808 175.825 174.900 0.195 0.000 0.990 258 G CA 0.965 46.167 45.100 0.170 0.000 0.627 258 G HN 1.627 nan 8.290 nan 0.000 0.522 259 F N 1.247 121.284 119.950 0.145 0.000 2.171 259 F HA 0.344 4.970 4.527 0.165 0.000 0.300 259 F C 1.293 177.136 175.800 0.072 0.000 1.090 259 F CA 1.038 59.103 58.000 0.108 0.000 1.293 259 F CB 0.005 39.096 39.000 0.153 0.000 1.013 259 F HN 0.169 nan 8.300 nan 0.000 0.486 260 L N 1.224 122.481 121.223 0.057 0.000 2.326 260 L HA 0.153 4.593 4.340 0.168 0.000 0.278 260 L C -0.551 176.295 176.870 -0.040 0.000 1.092 260 L CA -0.569 54.190 54.840 -0.135 0.000 0.810 260 L CB 0.790 42.690 42.059 -0.265 0.000 1.153 260 L HN -0.062 nan 8.230 nan 0.000 0.439 261 D N 3.300 123.731 120.400 0.052 0.000 2.494 261 D HA 0.159 4.900 4.640 0.168 0.000 0.217 261 D C 1.202 177.627 176.300 0.208 0.000 1.153 261 D CA -0.208 53.858 54.000 0.110 0.000 0.954 261 D CB 0.535 41.401 40.800 0.110 0.000 1.034 261 D HN 0.401 nan 8.370 nan 0.000 0.518 262 L N 2.367 123.673 121.223 0.138 0.000 2.211 262 L HA -0.265 4.176 4.340 0.168 0.000 0.216 262 L C 2.151 179.133 176.870 0.186 0.000 1.092 262 L CA 1.199 56.139 54.840 0.167 0.000 0.767 262 L CB -0.293 41.828 42.059 0.105 0.000 0.894 262 L HN 0.403 nan 8.230 nan 0.000 0.437 263 K N -0.384 120.096 120.400 0.134 0.000 2.211 263 K HA -0.136 4.284 4.320 0.168 0.000 0.203 263 K C 1.080 177.713 176.600 0.055 0.000 1.050 263 K CA 1.086 57.422 56.287 0.083 0.000 0.945 263 K CB -0.011 32.519 32.500 0.050 0.000 0.732 263 K HN 0.358 nan 8.250 nan 0.000 0.451 264 D N -0.999 119.449 120.400 0.079 0.000 2.349 264 D HA 0.032 4.772 4.640 0.168 0.000 0.214 264 D C 0.546 176.617 176.300 -0.381 0.000 1.063 264 D CA 0.543 54.464 54.000 -0.132 0.000 0.847 264 D CB 0.343 41.031 40.800 -0.187 0.000 0.933 264 D HN 0.143 nan 8.370 nan 0.000 0.513 265 F N -0.091 119.881 119.950 0.035 0.000 2.767 265 F HA 0.319 4.943 4.527 0.161 0.000 0.323 265 F C 0.555 176.407 175.800 0.086 0.000 1.091 265 F CA -0.014 58.020 58.000 0.056 0.000 1.192 265 F CB 1.120 40.151 39.000 0.051 0.000 1.056 265 F HN -0.278 nan 8.300 nan 0.000 0.571 266 L N -0.354 120.997 121.223 0.212 0.000 2.424 266 L HA 0.499 4.940 4.340 0.168 0.000 0.258 266 L C -2.655 174.290 176.870 0.125 0.000 0.995 266 L CA -2.235 52.733 54.840 0.214 0.000 0.821 266 L CB 2.395 44.624 42.059 0.283 0.000 1.383 266 L HN -0.342 nan 8.230 nan 0.000 0.410 267 P HA 0.142 nan 4.420 nan 0.000 0.269 267 P C -0.082 177.181 177.300 -0.061 0.000 1.209 267 P CA -0.286 62.781 63.100 -0.055 0.000 0.776 267 P CB 0.654 32.236 31.700 -0.197 0.000 0.876 268 K N 2.230 122.585 120.400 -0.076 0.000 2.032 268 K HA -0.288 4.133 4.320 0.168 0.000 0.218 268 K C 1.732 178.297 176.600 -0.058 0.000 1.054 268 K CA 2.359 58.616 56.287 -0.051 0.000 0.941 268 K CB -0.433 32.031 32.500 -0.061 0.000 0.720 268 K HN 0.661 nan 8.250 nan 0.000 0.449 269 E N 0.275 120.376 120.200 -0.165 0.000 2.393 269 E HA -0.228 4.223 4.350 0.168 0.000 0.201 269 E C 1.094 177.707 176.600 0.023 0.000 1.025 269 E CA 1.393 57.694 56.400 -0.164 0.000 0.856 269 E CB -0.270 29.232 29.700 -0.329 0.000 0.771 269 E HN 0.625 nan 8.360 nan 0.000 0.526 270 Y N 0.314 120.638 120.300 0.041 0.000 2.481 270 Y HA 0.103 4.753 4.550 0.167 0.000 0.247 270 Y C 2.333 178.286 175.900 0.088 0.000 1.151 270 Y CA -0.249 57.897 58.100 0.076 0.000 1.238 270 Y CB 0.817 39.421 38.460 0.239 0.000 1.179 270 Y HN 0.047 nan 8.280 nan 0.000 0.524 271 V N 0.307 120.339 119.914 0.197 0.000 2.220 271 V HA -0.306 3.915 4.120 0.168 0.000 0.246 271 V C 1.656 177.812 176.094 0.103 0.000 1.049 271 V CA 2.071 64.454 62.300 0.139 0.000 1.003 271 V CB -0.766 31.109 31.823 0.087 0.000 0.634 271 V HN 0.406 nan 8.190 nan 0.000 0.444 272 K N 0.334 120.774 120.400 0.065 0.000 2.878 272 K HA 0.070 4.491 4.320 0.168 0.000 0.242 272 K C 1.214 177.817 176.600 0.005 0.000 0.985 272 K CA 0.406 56.713 56.287 0.034 0.000 1.168 272 K CB -0.112 32.399 32.500 0.019 0.000 0.993 272 K HN 0.493 nan 8.250 nan 0.000 0.476 273 Q N 1.101 120.906 119.800 0.008 0.000 2.319 273 Q HA 0.082 4.522 4.340 0.168 0.000 0.202 273 Q C -0.364 175.634 176.000 -0.004 0.000 0.896 273 Q CA 0.071 55.812 55.803 -0.102 0.000 0.942 273 Q CB 0.470 28.985 28.738 -0.371 0.000 1.083 273 Q HN 0.255 nan 8.270 nan 0.000 0.510 274 K N 0.346 120.782 120.400 0.061 0.000 3.419 274 K HA -0.159 4.262 4.320 0.168 0.000 0.272 274 K C 0.531 177.211 176.600 0.134 0.000 0.973 274 K CA 0.847 57.178 56.287 0.073 0.000 0.749 274 K CB -2.062 30.464 32.500 0.043 0.000 1.403 274 K HN 0.460 nan 8.250 nan 0.000 0.456 275 G N -0.183 108.735 108.800 0.196 0.000 3.575 275 G HA2 0.023 4.084 3.960 0.168 0.000 0.273 275 G HA3 0.023 4.084 3.960 0.168 0.000 0.273 275 G C 1.039 175.928 174.900 -0.020 0.000 1.053 275 G CA 0.176 45.396 45.100 0.200 0.000 0.803 275 G HN 0.459 nan 8.290 nan 0.000 0.528 276 E N 0.747 120.913 120.200 -0.057 0.000 2.118 276 E HA -0.164 4.287 4.350 0.168 0.000 0.195 276 E C 2.329 178.774 176.600 -0.259 0.000 0.992 276 E CA 0.649 56.903 56.400 -0.243 0.000 0.804 276 E CB 0.094 29.674 29.700 -0.200 0.000 0.741 276 E HN 0.126 nan 8.360 nan 0.000 0.458 277 R N 0.749 121.213 120.500 -0.060 0.000 2.081 277 R HA -0.093 4.347 4.340 0.168 0.000 0.235 277 R C 2.212 178.495 176.300 -0.029 0.000 1.131 277 R CA 1.225 57.338 56.100 0.022 0.000 0.960 277 R CB -0.483 29.844 30.300 0.045 0.000 0.856 277 R HN 0.237 nan 8.270 nan 0.000 0.436 278 K N 0.254 120.603 120.400 -0.085 0.000 2.147 278 K HA -0.022 4.399 4.320 0.168 0.000 0.205 278 K C 2.221 178.719 176.600 -0.169 0.000 1.049 278 K CA 1.003 57.202 56.287 -0.145 0.000 0.936 278 K CB -0.122 32.227 32.500 -0.252 0.000 0.722 278 K HN 0.166 nan 8.250 nan 0.000 0.446 279 I N 0.165 120.616 120.570 -0.198 0.000 2.193 279 I HA -0.228 4.042 4.170 0.168 0.000 0.240 279 I C 2.056 178.123 176.117 -0.083 0.000 1.084 279 I CA 1.431 62.613 61.300 -0.197 0.000 1.365 279 I CB -0.326 37.489 38.000 -0.307 0.000 1.064 279 I HN 0.068 nan 8.210 nan 0.000 0.410 280 F N 0.656 120.557 119.950 -0.082 0.000 2.269 280 F HA -0.277 4.345 4.527 0.157 0.000 0.301 280 F C 2.720 178.359 175.800 -0.268 0.000 1.082 280 F CA 0.724 58.620 58.000 -0.174 0.000 1.360 280 F CB -0.101 38.803 39.000 -0.159 0.000 1.041 280 F HN 0.164 nan 8.300 nan 0.000 0.512 281 Q N 0.865 120.663 119.800 -0.003 0.000 2.123 281 Q HA -0.082 4.359 4.340 0.168 0.000 0.199 281 Q C 2.113 178.059 176.000 -0.091 0.000 0.966 281 Q CA 1.637 57.400 55.803 -0.068 0.000 0.845 281 Q CB -0.296 28.403 28.738 -0.066 0.000 0.907 281 Q HN 0.286 nan 8.270 nan 0.000 0.439 282 A N -0.587 122.174 122.820 -0.098 0.000 1.898 282 A HA -0.197 4.224 4.320 0.168 0.000 0.216 282 A C 2.044 179.579 177.584 -0.082 0.000 1.181 282 A CA 1.593 53.537 52.037 -0.154 0.000 0.620 282 A CB -1.033 17.836 19.000 -0.217 0.000 0.819 282 A HN 0.706 nan 8.150 nan 0.000 0.442 283 H N -0.626 118.378 119.070 -0.109 0.000 2.353 283 H HA -0.103 4.542 4.556 0.148 0.000 0.300 283 H C 2.202 177.510 175.328 -0.033 0.000 1.090 283 H CA 1.585 57.618 56.048 -0.026 0.000 1.327 283 H CB 0.019 29.838 29.762 0.095 0.000 1.383 283 H HN 0.473 nan 8.280 nan 0.000 0.508 284 K N 0.256 120.572 120.400 -0.140 0.000 2.097 284 K HA -0.106 4.314 4.320 0.168 0.000 0.205 284 K C 1.587 178.149 176.600 -0.063 0.000 1.050 284 K CA 1.335 57.518 56.287 -0.173 0.000 0.938 284 K CB 0.138 32.509 32.500 -0.215 0.000 0.718 284 K HN 0.351 nan 8.250 nan 0.000 0.442 285 N N 0.337 119.001 118.700 -0.061 0.000 2.571 285 N HA -0.093 4.748 4.740 0.168 0.000 0.189 285 N C 1.163 176.665 175.510 -0.014 0.000 1.154 285 N CA 0.556 53.578 53.050 -0.046 0.000 0.907 285 N CB -0.220 38.223 38.487 -0.074 0.000 0.977 285 N HN 0.261 nan 8.380 nan 0.000 0.449 286 C N 0.102 119.414 119.300 0.020 0.000 2.481 286 C HA 0.158 4.719 4.460 0.168 0.000 0.275 286 C C 1.856 176.900 174.990 0.090 0.000 1.419 286 C CA 0.429 59.498 59.018 0.084 0.000 1.773 286 C CB -1.355 26.489 27.740 0.174 0.000 1.862 286 C HN 0.618 nan 8.230 nan 0.000 0.530 287 G N 0.225 109.059 108.800 0.058 0.000 2.574 287 G HA2 -0.294 3.767 3.960 0.168 0.000 0.286 287 G HA3 -0.294 3.767 3.960 0.168 0.000 0.286 287 G C 0.332 175.273 174.900 0.069 0.000 1.212 287 G CA 0.485 45.614 45.100 0.048 0.000 0.979 287 G HN 0.323 nan 8.290 nan 0.000 0.557 288 Q N 0.272 120.108 119.800 0.060 0.000 2.228 288 Q HA 0.281 4.721 4.340 0.168 0.000 0.211 288 Q C 1.434 177.480 176.000 0.077 0.000 0.890 288 Q CA -0.135 55.707 55.803 0.065 0.000 0.953 288 Q CB -0.101 28.662 28.738 0.042 0.000 1.053 288 Q HN 0.604 nan 8.270 nan 0.000 0.471 289 M N 1.665 121.322 119.600 0.095 0.000 2.255 289 M HA -0.079 4.502 4.480 0.168 0.000 0.356 289 M C 0.387 176.742 176.300 0.093 0.000 1.338 289 M CA 0.305 55.665 55.300 0.100 0.000 0.962 289 M CB 0.493 33.178 32.600 0.141 0.000 1.877 289 M HN 0.163 nan 8.290 nan 0.000 0.463 290 S N 3.061 118.800 115.700 0.064 0.000 2.600 290 S HA 0.061 4.632 4.470 0.168 0.000 0.265 290 S C 0.808 175.429 174.600 0.034 0.000 1.325 290 S CA -0.113 58.115 58.200 0.046 0.000 1.002 290 S CB 1.230 64.446 63.200 0.026 0.000 0.921 290 S HN 0.911 nan 8.310 nan 0.000 0.554 291 E N 0.422 120.629 120.200 0.011 0.000 2.058 291 E HA -0.166 4.285 4.350 0.168 0.000 0.194 291 E C 1.644 178.197 176.600 -0.078 0.000 0.997 291 E CA 1.327 57.706 56.400 -0.034 0.000 0.801 291 E CB -0.153 29.518 29.700 -0.049 0.000 0.746 291 E HN 0.728 nan 8.360 nan 0.000 0.450 292 I N 1.515 122.051 120.570 -0.057 0.000 2.163 292 I HA -0.259 4.012 4.170 0.168 0.000 0.243 292 I C 2.496 178.578 176.117 -0.059 0.000 1.085 292 I CA 1.534 62.794 61.300 -0.066 0.000 1.347 292 I CB -1.194 36.785 38.000 -0.036 0.000 1.044 292 I HN 0.349 nan 8.210 nan 0.000 0.408 293 E N 0.765 120.950 120.200 -0.024 0.000 2.077 293 E HA -0.191 4.260 4.350 0.168 0.000 0.193 293 E C 2.300 178.887 176.600 -0.020 0.000 0.989 293 E CA 1.310 57.704 56.400 -0.009 0.000 0.800 293 E CB 0.125 29.841 29.700 0.025 0.000 0.746 293 E HN 0.442 nan 8.360 nan 0.000 0.452 294 A N 1.506 124.331 122.820 0.008 0.000 1.877 294 A HA -0.214 4.207 4.320 0.168 0.000 0.216 294 A C 2.018 179.529 177.584 -0.122 0.000 1.186 294 A CA 1.642 53.704 52.037 0.042 0.000 0.620 294 A CB -0.357 18.735 19.000 0.153 0.000 0.822 294 A HN 0.127 nan 8.150 nan 0.000 0.443 295 K N -0.416 119.871 120.400 -0.189 0.000 2.032 295 K HA -0.122 4.298 4.320 0.168 0.000 0.209 295 K C 1.913 178.458 176.600 -0.093 0.000 1.048 295 K CA 1.570 57.685 56.287 -0.287 0.000 0.927 295 K CB -0.544 31.719 32.500 -0.394 0.000 0.712 295 K HN 0.306 nan 8.250 nan 0.000 0.441 296 V N 1.512 121.372 119.914 -0.091 0.000 2.287 296 V HA -0.284 3.936 4.120 0.168 0.000 0.248 296 V C 2.263 178.298 176.094 -0.099 0.000 1.053 296 V CA 1.819 64.084 62.300 -0.059 0.000 1.027 296 V CB -0.513 31.281 31.823 -0.049 0.000 0.646 296 V HN 0.307 nan 8.190 nan 0.000 0.447 297 R N -1.629 118.745 120.500 -0.211 0.000 2.120 297 R HA -0.169 4.272 4.340 0.168 0.000 0.234 297 R C 2.261 178.216 176.300 -0.575 0.000 1.123 297 R CA 1.758 57.622 56.100 -0.394 0.000 0.975 297 R CB -0.463 29.521 30.300 -0.526 0.000 0.866 297 R HN 0.636 nan 8.270 nan 0.000 0.446 298 Y N 1.054 120.976 120.300 -0.629 0.000 2.089 298 Y HA -0.289 4.356 4.550 0.158 0.000 0.282 298 Y C 2.229 178.162 175.900 0.055 0.000 1.139 298 Y CA 1.697 59.658 58.100 -0.232 0.000 1.123 298 Y CB -0.237 38.283 38.460 0.101 0.000 0.980 298 Y HN -0.241 nan 8.280 nan 0.000 0.493 299 V N 0.783 120.868 119.914 0.284 0.000 2.255 299 V HA -0.379 3.842 4.120 0.168 0.000 0.247 299 V C 2.225 178.338 176.094 0.031 0.000 1.051 299 V CA 2.428 64.835 62.300 0.177 0.000 1.018 299 V CB -0.747 31.149 31.823 0.121 0.000 0.641 299 V HN 0.355 nan 8.190 nan 0.000 0.445 300 K N -0.518 119.872 120.400 -0.017 0.000 2.074 300 K HA -0.230 4.191 4.320 0.168 0.000 0.209 300 K C 2.116 178.695 176.600 -0.035 0.000 1.048 300 K CA 1.660 57.917 56.287 -0.051 0.000 0.926 300 K CB -0.437 32.032 32.500 -0.052 0.000 0.713 300 K HN 0.286 nan 8.250 nan 0.000 0.444 301 L N 0.913 122.131 121.223 -0.007 0.000 2.017 301 L HA -0.128 4.313 4.340 0.168 0.000 0.208 301 L C 2.199 179.168 176.870 0.166 0.000 1.073 301 L CA 1.827 56.683 54.840 0.027 0.000 0.745 301 L CB -0.654 41.369 42.059 -0.060 0.000 0.894 301 L HN 0.118 nan 8.230 nan 0.000 0.432 302 A N -0.630 122.356 122.820 0.277 0.000 1.933 302 A HA -0.197 4.224 4.320 0.168 0.000 0.218 302 A C 2.401 180.032 177.584 0.080 0.000 1.175 302 A CA 1.696 53.933 52.037 0.333 0.000 0.628 302 A CB -0.515 18.605 19.000 0.200 0.000 0.814 302 A HN 0.502 nan 8.150 nan 0.000 0.444 303 R N 0.102 120.422 120.500 -0.299 0.000 2.193 303 R HA -0.037 4.403 4.340 0.168 0.000 0.213 303 R C 2.143 178.300 176.300 -0.238 0.000 1.055 303 R CA 1.158 56.834 56.100 -0.706 0.000 0.995 303 R CB -0.143 29.816 30.300 -0.568 0.000 0.893 303 R HN 0.687 nan 8.270 nan 0.000 0.459 304 S N 0.038 115.701 115.700 -0.062 0.000 2.562 304 S HA 0.104 4.674 4.470 0.168 0.000 0.221 304 S C 0.808 175.453 174.600 0.075 0.000 0.975 304 S CA -0.059 58.143 58.200 0.004 0.000 0.918 304 S CB 0.003 63.205 63.200 0.003 0.000 0.772 304 S HN 0.082 nan 8.310 nan 0.000 0.531 305 L N 1.817 123.136 121.223 0.161 0.000 2.331 305 L HA 0.365 4.806 4.340 0.168 0.000 0.278 305 L C 1.538 178.552 176.870 0.239 0.000 1.106 305 L CA -0.661 54.319 54.840 0.234 0.000 0.824 305 L CB 0.803 43.092 42.059 0.384 0.000 1.142 305 L HN 0.083 nan 8.230 nan 0.000 0.443 306 K N 1.332 121.844 120.400 0.186 0.000 2.281 306 K HA -0.154 4.267 4.320 0.168 0.000 0.203 306 K C 1.607 178.336 176.600 0.215 0.000 1.046 306 K CA 1.883 58.267 56.287 0.163 0.000 0.938 306 K CB -0.085 32.492 32.500 0.128 0.000 0.737 306 K HN 0.812 nan 8.250 nan 0.000 0.458 307 T N -2.822 111.911 114.554 0.300 0.000 3.107 307 T HA 0.024 4.474 4.350 0.168 0.000 0.249 307 T C 0.455 175.232 174.700 0.128 0.000 1.096 307 T CA -0.480 61.847 62.100 0.379 0.000 1.012 307 T CB -0.458 68.659 68.868 0.415 0.000 0.977 307 T HN 0.145 nan 8.240 nan 0.000 0.527 308 Y N 2.516 122.764 120.300 -0.088 0.000 2.442 308 Y HA 0.408 5.062 4.550 0.172 0.000 0.330 308 Y C 1.364 177.150 175.900 -0.191 0.000 1.129 308 Y CA 0.385 58.262 58.100 -0.372 0.000 1.365 308 Y CB 0.051 38.447 38.460 -0.107 0.000 1.233 308 Y HN 0.390 nan 8.280 nan 0.000 0.529 309 G N 3.801 112.015 108.800 -0.977 0.000 2.179 309 G HA2 -0.228 3.833 3.960 0.168 0.000 0.257 309 G HA3 -0.228 3.833 3.960 0.168 0.000 0.257 309 G C -0.796 173.933 174.900 -0.284 0.000 1.010 309 G CA 0.314 45.062 45.100 -0.587 0.000 0.736 309 G HN 0.711 nan 8.290 nan 0.000 0.513 310 V N 0.809 120.573 119.914 -0.251 0.000 2.398 310 V HA 0.545 4.765 4.120 0.168 0.000 0.286 310 V C 0.721 176.588 176.094 -0.379 0.000 1.026 310 V CA -0.413 61.702 62.300 -0.310 0.000 0.868 310 V CB 1.826 33.389 31.823 -0.434 0.000 0.982 310 V HN 0.333 nan 8.190 nan 0.000 0.443 311 S N 5.511 121.028 115.700 -0.305 0.000 2.465 311 S HA 0.494 5.065 4.470 0.168 0.000 0.280 311 S C -0.472 173.897 174.600 -0.386 0.000 1.232 311 S CA 0.006 58.052 58.200 -0.257 0.000 1.066 311 S CB -0.224 62.917 63.200 -0.098 0.000 0.929 311 S HN 0.447 nan 8.310 nan 0.000 0.494 312 F N 2.251 122.067 119.950 -0.224 0.000 2.470 312 F HA 0.659 5.286 4.527 0.167 0.000 0.329 312 F C -0.227 175.329 175.800 -0.408 0.000 1.072 312 F CA -0.892 57.031 58.000 -0.130 0.000 0.989 312 F CB 1.214 40.178 39.000 -0.060 0.000 1.193 312 F HN 0.391 nan 8.300 nan 0.000 0.481 313 F N 2.426 122.501 119.950 0.208 0.000 2.561 313 F HA 0.397 5.026 4.527 0.169 0.000 0.313 313 F C -0.815 175.058 175.800 0.121 0.000 1.126 313 F CA -0.906 57.153 58.000 0.098 0.000 0.918 313 F CB 1.591 40.596 39.000 0.009 0.000 1.199 313 F HN 0.094 nan 8.300 nan 0.000 0.444 314 L N 5.947 127.302 121.223 0.221 0.000 2.325 314 L HA 0.634 5.075 4.340 0.168 0.000 0.284 314 L C -0.298 176.663 176.870 0.153 0.000 1.089 314 L CA -0.160 54.773 54.840 0.155 0.000 0.836 314 L CB 0.015 42.123 42.059 0.082 0.000 1.184 314 L HN 0.471 nan 8.230 nan 0.000 0.444 315 V N 2.349 122.358 119.914 0.158 0.000 3.229 315 V HA 0.734 4.954 4.120 0.168 0.000 0.310 315 V C -0.654 175.503 176.094 0.106 0.000 1.206 315 V CA -1.076 61.299 62.300 0.125 0.000 1.051 315 V CB 1.954 33.855 31.823 0.131 0.000 1.183 315 V HN 0.657 nan 8.190 nan 0.000 0.466 316 K N 0.407 120.855 120.400 0.081 0.000 2.443 316 K HA 0.567 4.988 4.320 0.168 0.000 0.252 316 K C -1.300 175.339 176.600 0.065 0.000 0.933 316 K CA -0.438 55.893 56.287 0.073 0.000 0.792 316 K CB 2.561 35.094 32.500 0.054 0.000 1.185 316 K HN 0.768 nan 8.250 nan 0.000 0.425 317 E N 2.115 122.368 120.200 0.089 0.000 2.156 317 E HA 0.142 4.593 4.350 0.168 0.000 0.279 317 E C -0.890 175.757 176.600 0.079 0.000 0.965 317 E CA -0.859 55.598 56.400 0.094 0.000 0.789 317 E CB 1.551 31.354 29.700 0.172 0.000 1.098 317 E HN 0.149 nan 8.360 nan 0.000 0.397 318 K N 4.566 125.004 120.400 0.063 0.000 2.292 318 K HA 0.308 4.729 4.320 0.168 0.000 0.270 318 K C -0.959 175.684 176.600 0.072 0.000 1.062 318 K CA 0.172 56.494 56.287 0.057 0.000 0.916 318 K CB 0.324 32.848 32.500 0.040 0.000 1.166 318 K HN 0.477 nan 8.250 nan 0.000 0.458 319 M N 2.259 121.903 119.600 0.073 0.000 2.777 319 M HA 0.465 5.046 4.480 0.168 0.000 0.288 319 M C 0.055 176.391 176.300 0.059 0.000 1.181 319 M CA -1.244 54.102 55.300 0.077 0.000 0.758 319 M CB 1.019 33.674 32.600 0.093 0.000 1.757 319 M HN 0.406 nan 8.290 nan 0.000 0.453 320 K N 0.327 120.760 120.400 0.056 0.000 2.440 320 K HA 0.527 4.948 4.320 0.168 0.000 0.252 320 K C 0.755 177.379 176.600 0.040 0.000 1.044 320 K CA 0.492 56.805 56.287 0.044 0.000 0.962 320 K CB -0.284 32.240 32.500 0.040 0.000 1.269 320 K HN 0.886 nan 8.250 nan 0.000 0.505 321 G N -0.361 108.459 108.800 0.033 0.000 2.284 321 G HA2 -0.335 3.726 3.960 0.168 0.000 0.247 321 G HA3 -0.335 3.726 3.960 0.168 0.000 0.247 321 G C -0.069 174.847 174.900 0.027 0.000 1.012 321 G CA 1.120 46.238 45.100 0.029 0.000 0.618 321 G HN 1.035 nan 8.290 nan 0.000 0.521 322 K N -1.889 118.528 120.400 0.029 0.000 2.770 322 K HA 0.471 4.892 4.320 0.168 0.000 0.289 322 K C 0.106 176.723 176.600 0.028 0.000 1.051 322 K CA -0.111 56.192 56.287 0.027 0.000 0.814 322 K CB -0.322 32.194 32.500 0.027 0.000 1.512 322 K HN 0.331 nan 8.250 nan 0.000 0.368 323 N N -0.366 118.349 118.700 0.025 0.000 2.205 323 N HA 0.071 4.912 4.740 0.168 0.000 0.201 323 N C -0.408 175.118 175.510 0.026 0.000 1.128 323 N CA -0.416 52.649 53.050 0.025 0.000 0.867 323 N CB 0.607 39.106 38.487 0.021 0.000 0.996 323 N HN 0.481 nan 8.380 nan 0.000 0.503 324 K N 0.699 121.116 120.400 0.027 0.000 2.154 324 K HA 0.256 4.677 4.320 0.168 0.000 0.264 324 K C -0.898 175.723 176.600 0.035 0.000 1.008 324 K CA -0.633 55.671 56.287 0.028 0.000 0.937 324 K CB 0.554 33.070 32.500 0.026 0.000 1.002 324 K HN 0.013 nan 8.250 nan 0.000 0.469 325 L N 3.465 124.710 121.223 0.036 0.000 2.292 325 L HA 0.241 4.681 4.340 0.168 0.000 0.284 325 L C -0.618 176.281 176.870 0.049 0.000 1.065 325 L CA -0.575 54.291 54.840 0.043 0.000 0.806 325 L CB 1.575 43.658 42.059 0.040 0.000 1.175 325 L HN 0.277 nan 8.230 nan 0.000 0.431 326 V N 5.015 124.966 119.914 0.062 0.000 2.389 326 V HA 0.246 4.467 4.120 0.168 0.000 0.264 326 V C -1.985 174.157 176.094 0.079 0.000 1.049 326 V CA -1.615 60.726 62.300 0.068 0.000 0.932 326 V CB 0.599 32.469 31.823 0.079 0.000 1.011 326 V HN 0.613 nan 8.190 nan 0.000 0.475 327 P HA 0.257 nan 4.420 nan 0.000 0.266 327 P C -0.389 176.968 177.300 0.095 0.000 1.195 327 P CA -0.010 63.135 63.100 0.074 0.000 0.768 327 P CB 0.536 32.267 31.700 0.053 0.000 0.838 328 R N 2.510 123.084 120.500 0.122 0.000 2.707 328 R HA 0.548 4.988 4.340 0.168 0.000 0.272 328 R C -1.641 174.767 176.300 0.180 0.000 1.011 328 R CA -0.735 55.459 56.100 0.156 0.000 0.893 328 R CB 0.979 31.409 30.300 0.216 0.000 1.233 328 R HN 0.323 nan 8.270 nan 0.000 0.464 329 L N 3.769 125.103 121.223 0.185 0.000 2.257 329 L HA 0.480 4.921 4.340 0.168 0.000 0.290 329 L C -0.772 176.343 176.870 0.409 0.000 1.044 329 L CA -0.932 54.052 54.840 0.241 0.000 0.810 329 L CB 1.324 43.422 42.059 0.066 0.000 1.193 329 L HN 0.447 nan 8.230 nan 0.000 0.425 330 L N 3.964 125.472 121.223 0.475 0.000 2.280 330 L HA 0.681 5.121 4.340 0.168 0.000 0.287 330 L C 0.128 177.221 176.870 0.372 0.000 1.023 330 L CA 0.044 55.144 54.840 0.433 0.000 0.819 330 L CB 1.397 43.672 42.059 0.360 0.000 1.212 330 L HN 0.470 nan 8.230 nan 0.000 0.420 331 G N 6.107 114.976 108.800 0.115 0.000 2.415 331 G HA2 0.643 4.704 3.960 0.168 0.000 0.327 331 G HA3 0.643 4.704 3.960 0.168 0.000 0.327 331 G C -1.131 173.665 174.900 -0.174 0.000 1.182 331 G CA -0.435 44.383 45.100 -0.470 0.000 0.924 331 G HN 0.405 nan 8.290 nan 0.000 0.470 332 I N 1.910 122.397 120.570 -0.139 0.000 2.465 332 I HA 0.500 4.770 4.170 0.168 0.000 0.291 332 I C 0.553 176.692 176.117 0.038 0.000 1.014 332 I CA -0.678 60.631 61.300 0.014 0.000 1.093 332 I CB 1.232 39.282 38.000 0.084 0.000 1.267 332 I HN 0.638 nan 8.210 nan 0.000 0.431 333 T N 1.600 116.156 114.554 0.003 0.000 2.858 333 T HA 0.417 4.867 4.350 0.168 0.000 0.285 333 T C 0.804 175.159 174.700 -0.575 0.000 1.052 333 T CA -0.807 61.192 62.100 -0.168 0.000 1.009 333 T CB 1.993 70.757 68.868 -0.173 0.000 1.241 333 T HN 0.698 nan 8.240 nan 0.000 0.542 334 K N 0.003 119.809 120.400 -0.990 0.000 2.574 334 K HA -0.014 4.407 4.320 0.168 0.000 0.193 334 K C 0.916 177.219 176.600 -0.495 0.000 1.035 334 K CA 1.445 56.974 56.287 -1.264 0.000 0.982 334 K CB -0.213 31.808 32.500 -0.800 0.000 0.795 334 K HN 0.864 nan 8.250 nan 0.000 0.491 335 E N -0.369 119.657 120.200 -0.289 0.000 2.712 335 E HA 0.102 4.553 4.350 0.168 0.000 0.221 335 E C 0.103 176.672 176.600 -0.052 0.000 0.943 335 E CA -0.366 55.957 56.400 -0.127 0.000 1.259 335 E CB 0.415 30.055 29.700 -0.101 0.000 1.167 335 E HN 0.398 nan 8.360 nan 0.000 0.569 336 C N -0.865 118.411 119.300 -0.041 0.000 3.321 336 C HA 0.810 5.370 4.460 0.168 0.000 0.329 336 C C -1.303 173.733 174.990 0.076 0.000 1.394 336 C CA -0.656 58.382 59.018 0.033 0.000 1.291 336 C CB 1.525 29.274 27.740 0.016 0.000 1.606 336 C HN 0.023 nan 8.230 nan 0.000 0.463 337 V N 2.744 122.764 119.914 0.177 0.000 2.588 337 V HA 0.759 4.980 4.120 0.168 0.000 0.304 337 V C -0.008 176.246 176.094 0.268 0.000 1.042 337 V CA -0.175 62.279 62.300 0.256 0.000 0.877 337 V CB 1.608 33.677 31.823 0.409 0.000 0.996 337 V HN 1.089 nan 8.190 nan 0.000 0.425 338 M N 3.809 123.515 119.600 0.177 0.000 2.518 338 M HA 0.729 5.310 4.480 0.168 0.000 0.300 338 M C -0.961 175.424 176.300 0.143 0.000 1.175 338 M CA -0.824 54.521 55.300 0.075 0.000 0.890 338 M CB 2.605 35.233 32.600 0.046 0.000 1.710 338 M HN 0.309 nan 8.290 nan 0.000 0.453 339 R N 1.869 122.372 120.500 0.004 0.000 2.229 339 R HA 0.703 5.144 4.340 0.168 0.000 0.332 339 R C -1.371 174.993 176.300 0.105 0.000 0.989 339 R CA -0.658 55.494 56.100 0.088 0.000 0.842 339 R CB 1.943 32.211 30.300 -0.053 0.000 1.119 339 R HN 0.639 nan 8.270 nan 0.000 0.456 340 V N 2.456 122.487 119.914 0.195 0.000 2.555 340 V HA 0.087 4.307 4.120 0.168 0.000 0.302 340 V C 0.131 176.283 176.094 0.096 0.000 1.038 340 V CA -0.942 61.446 62.300 0.146 0.000 0.887 340 V CB 2.065 34.001 31.823 0.189 0.000 0.991 340 V HN 0.648 nan 8.190 nan 0.000 0.434 341 D N 3.355 123.793 120.400 0.063 0.000 2.412 341 D HA -0.046 4.695 4.640 0.168 0.000 0.257 341 D C 1.184 177.507 176.300 0.039 0.000 1.217 341 D CA 0.247 54.280 54.000 0.055 0.000 0.897 341 D CB 1.135 41.963 40.800 0.047 0.000 1.132 341 D HN 0.685 nan 8.370 nan 0.000 0.493 342 E N 4.136 124.363 120.200 0.045 0.000 2.219 342 E HA -0.230 4.221 4.350 0.168 0.000 0.198 342 E C 1.171 177.785 176.600 0.023 0.000 0.998 342 E CA 1.301 57.715 56.400 0.025 0.000 0.818 342 E CB 0.278 30.001 29.700 0.039 0.000 0.741 342 E HN 0.568 nan 8.360 nan 0.000 0.477 343 K N -1.219 119.210 120.400 0.048 0.000 2.214 343 K HA 0.038 4.459 4.320 0.168 0.000 0.210 343 K C 2.031 178.700 176.600 0.114 0.000 1.036 343 K CA 0.989 57.325 56.287 0.082 0.000 0.958 343 K CB 0.037 32.576 32.500 0.065 0.000 0.973 343 K HN -0.058 nan 8.250 nan 0.000 0.466 344 T N 1.791 116.392 114.554 0.078 0.000 2.929 344 T HA -0.038 4.413 4.350 0.168 0.000 0.271 344 T C 0.182 174.931 174.700 0.081 0.000 1.085 344 T CA 0.888 63.033 62.100 0.076 0.000 1.125 344 T CB -0.036 68.861 68.868 0.049 0.000 0.874 344 T HN 0.256 nan 8.240 nan 0.000 0.494 345 K N 0.033 120.469 120.400 0.061 0.000 3.341 345 K HA -0.121 4.300 4.320 0.168 0.000 0.305 345 K C -0.290 176.340 176.600 0.049 0.000 1.270 345 K CA 0.656 56.964 56.287 0.035 0.000 0.897 345 K CB -1.531 31.003 32.500 0.056 0.000 1.264 345 K HN 0.447 nan 8.250 nan 0.000 0.468 346 E N 0.394 120.623 120.200 0.049 0.000 2.349 346 E HA 0.236 4.686 4.350 0.168 0.000 0.265 346 E C 0.075 176.701 176.600 0.044 0.000 1.064 346 E CA -0.502 55.925 56.400 0.045 0.000 0.886 346 E CB 1.168 30.887 29.700 0.032 0.000 1.036 346 E HN -0.091 nan 8.360 nan 0.000 0.413 347 V N 5.008 124.943 119.914 0.037 0.000 2.356 347 V HA 0.057 4.278 4.120 0.168 0.000 0.258 347 V C 1.612 177.688 176.094 -0.029 0.000 1.065 347 V CA 0.089 62.401 62.300 0.019 0.000 0.935 347 V CB -0.067 31.766 31.823 0.016 0.000 1.061 347 V HN 0.607 nan 8.190 nan 0.000 0.484 348 I N 2.765 123.312 120.570 -0.038 0.000 2.133 348 I HA -0.080 4.191 4.170 0.168 0.000 0.238 348 I C 1.178 177.198 176.117 -0.161 0.000 1.074 348 I CA 1.323 62.581 61.300 -0.070 0.000 1.342 348 I CB 0.123 38.098 38.000 -0.040 0.000 1.053 348 I HN 0.624 nan 8.210 nan 0.000 0.404 349 Q N 0.669 120.301 119.800 -0.281 0.000 2.340 349 Q HA 0.333 4.774 4.340 0.168 0.000 0.276 349 Q C -1.195 174.379 176.000 -0.710 0.000 1.048 349 Q CA -0.573 54.916 55.803 -0.523 0.000 0.832 349 Q CB 2.423 30.746 28.738 -0.692 0.000 1.373 349 Q HN 0.183 nan 8.270 nan 0.000 0.409 350 E N 3.599 123.391 120.200 -0.680 0.000 2.266 350 E HA 0.427 4.878 4.350 0.168 0.000 0.268 350 E C -1.467 174.790 176.600 -0.571 0.000 0.879 350 E CA -0.615 55.477 56.400 -0.514 0.000 0.762 350 E CB 1.278 30.849 29.700 -0.215 0.000 1.199 350 E HN 0.494 nan 8.360 nan 0.000 0.422 351 W N 1.614 122.852 121.300 -0.103 0.000 2.781 351 W HA 0.360 5.122 4.660 0.169 0.000 0.345 351 W C -0.116 176.340 176.519 -0.105 0.000 1.085 351 W CA -0.905 56.329 57.345 -0.185 0.000 1.198 351 W CB 1.989 31.327 29.460 -0.204 0.000 1.423 351 W HN 0.423 nan 8.180 nan 0.000 0.532 352 S N 1.627 117.379 115.700 0.087 0.000 2.480 352 S HA 0.277 4.847 4.470 0.168 0.000 0.286 352 S C 1.227 175.878 174.600 0.085 0.000 1.180 352 S CA -0.571 57.659 58.200 0.049 0.000 1.075 352 S CB 0.654 63.853 63.200 -0.003 0.000 0.996 352 S HN 0.454 nan 8.310 nan 0.000 0.487 353 L N 3.697 124.966 121.223 0.077 0.000 2.129 353 L HA -0.133 4.308 4.340 0.168 0.000 0.212 353 L C 2.712 179.629 176.870 0.080 0.000 1.087 353 L CA 1.791 56.678 54.840 0.078 0.000 0.757 353 L CB -1.216 40.871 42.059 0.047 0.000 0.896 353 L HN 0.861 nan 8.230 nan 0.000 0.434 354 T N -4.392 110.198 114.554 0.060 0.000 3.051 354 T HA -0.074 4.376 4.350 0.168 0.000 0.269 354 T C 1.469 176.210 174.700 0.067 0.000 1.127 354 T CA 0.761 62.898 62.100 0.062 0.000 1.107 354 T CB -0.291 68.605 68.868 0.047 0.000 0.898 354 T HN 0.281 nan 8.240 nan 0.000 0.517 355 N N 0.719 119.453 118.700 0.057 0.000 2.353 355 N HA 0.245 5.086 4.740 0.168 0.000 0.185 355 N C 0.154 175.768 175.510 0.175 0.000 1.098 355 N CA 0.072 53.153 53.050 0.053 0.000 0.872 355 N CB 0.199 38.559 38.487 -0.211 0.000 0.970 355 N HN 0.510 nan 8.380 nan 0.000 0.467 356 I N 1.499 122.160 120.570 0.152 0.000 2.396 356 I HA 0.008 4.279 4.170 0.168 0.000 0.289 356 I C 1.602 177.776 176.117 0.096 0.000 1.056 356 I CA -0.002 61.348 61.300 0.083 0.000 1.365 356 I CB 1.307 39.360 38.000 0.089 0.000 1.407 356 I HN -0.067 nan 8.210 nan 0.000 0.509 357 K N 7.633 128.050 120.400 0.029 0.000 2.128 357 K HA 0.125 4.546 4.320 0.168 0.000 0.202 357 K C 0.376 176.944 176.600 -0.054 0.000 1.050 357 K CA 0.599 56.894 56.287 0.013 0.000 0.966 357 K CB 0.510 33.017 32.500 0.011 0.000 0.759 357 K HN 0.750 nan 8.250 nan 0.000 0.454 358 R N -1.456 118.983 120.500 -0.102 0.000 2.728 358 R HA 0.335 4.776 4.340 0.168 0.000 0.274 358 R C -2.036 174.147 176.300 -0.194 0.000 1.030 358 R CA -1.137 54.791 56.100 -0.287 0.000 0.876 358 R CB 0.402 30.484 30.300 -0.364 0.000 1.259 358 R HN 0.143 nan 8.270 nan 0.000 0.468 359 W N -0.334 120.768 121.300 -0.331 0.000 3.217 359 W HA 0.848 5.609 4.660 0.169 0.000 0.323 359 W C -1.893 174.350 176.519 -0.459 0.000 1.216 359 W CA -1.045 56.001 57.345 -0.498 0.000 1.194 359 W CB 1.542 30.741 29.460 -0.435 0.000 1.397 359 W HN 0.836 nan 8.180 nan 0.000 0.537 360 A N 2.015 124.580 122.820 -0.425 0.000 2.330 360 A HA 0.911 5.332 4.320 0.168 0.000 0.313 360 A C -1.077 176.357 177.584 -0.251 0.000 1.124 360 A CA -0.658 51.188 52.037 -0.319 0.000 0.774 360 A CB 1.013 19.812 19.000 -0.336 0.000 1.198 360 A HN 1.538 nan 8.150 nan 0.000 0.465 361 A N 2.267 125.075 122.820 -0.021 0.000 2.285 361 A HA 0.711 5.132 4.320 0.168 0.000 0.310 361 A C 0.256 177.868 177.584 0.047 0.000 1.266 361 A CA 0.088 52.200 52.037 0.124 0.000 0.832 361 A CB 0.339 19.501 19.000 0.270 0.000 1.163 361 A HN 1.815 nan 8.150 nan 0.000 0.499 362 S N 2.595 118.315 115.700 0.032 0.000 2.664 362 S HA 0.724 5.295 4.470 0.168 0.000 0.304 362 S C -2.033 172.581 174.600 0.025 0.000 1.099 362 S CA -1.342 56.863 58.200 0.009 0.000 1.003 362 S CB 1.635 64.826 63.200 -0.015 0.000 1.092 362 S HN 0.423 nan 8.310 nan 0.000 0.525 363 P HA 0.100 nan 4.420 nan 0.000 0.239 363 P C 0.238 177.547 177.300 0.015 0.000 1.184 363 P CA 0.730 63.839 63.100 0.014 0.000 0.760 363 P CB 0.048 31.753 31.700 0.008 0.000 0.884 364 K N -0.360 120.049 120.400 0.015 0.000 2.517 364 K HA 0.145 4.566 4.320 0.168 0.000 0.210 364 K C -0.140 176.471 176.600 0.018 0.000 1.166 364 K CA 0.025 56.321 56.287 0.014 0.000 1.030 364 K CB 0.949 33.453 32.500 0.007 0.000 0.974 364 K HN 0.131 nan 8.250 nan 0.000 0.585 365 S N -1.246 114.470 115.700 0.027 0.000 2.636 365 S HA 0.482 5.053 4.470 0.168 0.000 0.266 365 S C -1.642 173.014 174.600 0.094 0.000 1.147 365 S CA -0.976 57.246 58.200 0.037 0.000 0.815 365 S CB 1.107 64.305 63.200 -0.004 0.000 1.119 365 S HN 0.075 nan 8.310 nan 0.000 0.470 366 F N 0.751 120.641 119.950 -0.100 0.000 2.569 366 F HA 0.747 5.375 4.527 0.168 0.000 0.312 366 F C -0.980 174.738 175.800 -0.137 0.000 1.109 366 F CA 0.096 58.031 58.000 -0.109 0.000 0.919 366 F CB 2.295 41.219 39.000 -0.126 0.000 1.211 366 F HN 0.824 nan 8.300 nan 0.000 0.446 367 T N 6.413 120.446 114.554 -0.868 0.000 2.876 367 T HA 0.629 5.080 4.350 0.168 0.000 0.289 367 T C -1.085 173.117 174.700 -0.830 0.000 1.014 367 T CA -0.616 61.087 62.100 -0.661 0.000 0.986 367 T CB 1.761 70.328 68.868 -0.502 0.000 1.021 367 T HN 0.495 nan 8.240 nan 0.000 0.458 368 L N 2.457 123.372 121.223 -0.514 0.000 2.356 368 L HA 0.547 4.987 4.340 0.168 0.000 0.277 368 L C -0.825 175.652 176.870 -0.655 0.000 0.996 368 L CA -0.878 53.615 54.840 -0.578 0.000 0.822 368 L CB 1.794 43.525 42.059 -0.547 0.000 1.256 368 L HN 0.584 nan 8.230 nan 0.000 0.413 369 D N 2.047 122.081 120.400 -0.610 0.000 2.414 369 D HA 0.300 5.041 4.640 0.168 0.000 0.232 369 D C -0.039 176.032 176.300 -0.382 0.000 1.070 369 D CA -0.288 53.536 54.000 -0.292 0.000 0.839 369 D CB 0.928 41.621 40.800 -0.179 0.000 1.079 369 D HN 0.221 nan 8.370 nan 0.000 0.521 370 F N 2.263 122.252 119.950 0.065 0.000 2.765 370 F HA 0.283 4.911 4.527 0.168 0.000 0.302 370 F C 2.163 178.025 175.800 0.103 0.000 1.111 370 F CA 0.132 58.151 58.000 0.031 0.000 1.359 370 F CB -0.023 38.975 39.000 -0.004 0.000 1.097 370 F HN 0.604 nan 8.300 nan 0.000 0.577 371 G N 1.168 110.103 108.800 0.225 0.000 2.879 371 G HA2 -0.461 3.600 3.960 0.168 0.000 0.353 371 G HA3 -0.461 3.600 3.960 0.168 0.000 0.353 371 G C 0.531 175.541 174.900 0.184 0.000 1.182 371 G CA 1.183 46.386 45.100 0.171 0.000 0.957 371 G HN 0.334 nan 8.290 nan 0.000 0.587 372 D N 0.073 120.583 120.400 0.184 0.000 2.519 372 D HA 0.445 5.185 4.640 0.168 0.000 0.238 372 D C 0.778 177.225 176.300 0.245 0.000 1.192 372 D CA 0.188 54.290 54.000 0.171 0.000 0.835 372 D CB 0.064 40.943 40.800 0.131 0.000 0.975 372 D HN 0.406 nan 8.370 nan 0.000 0.490 373 Y N 0.818 121.195 120.300 0.128 0.000 2.678 373 Y HA 0.186 4.836 4.550 0.167 0.000 0.274 373 Y C 0.138 176.089 175.900 0.086 0.000 1.114 373 Y CA 0.242 58.408 58.100 0.111 0.000 1.274 373 Y CB 0.588 39.130 38.460 0.137 0.000 1.438 373 Y HN -0.038 nan 8.280 nan 0.000 0.493 374 Q N -0.098 119.827 119.800 0.209 0.000 2.501 374 Q HA 0.396 4.837 4.340 0.168 0.000 0.288 374 Q C -1.853 174.216 176.000 0.116 0.000 1.051 374 Q CA -1.093 54.770 55.803 0.101 0.000 0.788 374 Q CB 2.011 30.847 28.738 0.163 0.000 1.469 374 Q HN -0.010 nan 8.270 nan 0.000 0.416 375 D N 0.406 120.843 120.400 0.061 0.000 2.302 375 D HA 0.521 5.261 4.640 0.168 0.000 0.248 375 D C 0.333 176.643 176.300 0.017 0.000 1.094 375 D CA 1.574 55.587 54.000 0.022 0.000 0.897 375 D CB 1.067 41.869 40.800 0.003 0.000 1.200 375 D HN 0.932 nan 8.370 nan 0.000 0.429 376 G N -0.048 108.692 108.800 -0.100 0.000 2.846 376 G HA2 -0.211 3.850 3.960 0.168 0.000 0.660 376 G HA3 -0.211 3.850 3.960 0.168 0.000 0.660 376 G C -0.693 174.156 174.900 -0.084 0.000 1.464 376 G CA -0.654 44.328 45.100 -0.197 0.000 0.891 376 G HN 0.291 nan 8.290 nan 0.000 0.552 377 Y N -1.057 119.315 120.300 0.121 0.000 2.707 377 Y HA 0.704 5.354 4.550 0.168 0.000 0.409 377 Y C 0.575 176.626 175.900 0.253 0.000 1.343 377 Y CA -0.243 57.927 58.100 0.116 0.000 1.663 377 Y CB 0.222 38.675 38.460 -0.012 0.000 1.678 377 Y HN 0.867 nan 8.280 nan 0.000 0.687 378 Y N 0.057 120.500 120.300 0.238 0.000 2.294 378 Y HA 0.509 5.159 4.550 0.168 0.000 0.329 378 Y C -1.340 174.623 175.900 0.105 0.000 1.135 378 Y CA -1.013 57.198 58.100 0.185 0.000 1.213 378 Y CB 0.826 39.387 38.460 0.169 0.000 1.141 378 Y HN 0.414 nan 8.280 nan 0.000 0.446 379 S N 4.332 119.882 115.700 -0.250 0.000 2.537 379 S HA 0.896 5.467 4.470 0.168 0.000 0.301 379 S C -0.736 173.656 174.600 -0.345 0.000 1.092 379 S CA -0.467 57.571 58.200 -0.269 0.000 1.048 379 S CB 1.795 64.934 63.200 -0.101 0.000 1.053 379 S HN 0.824 nan 8.310 nan 0.000 0.501 380 V N 0.389 120.171 119.914 -0.220 0.000 3.114 380 V HA 0.619 4.839 4.120 0.168 0.000 0.308 380 V C -1.121 174.957 176.094 -0.027 0.000 1.168 380 V CA -1.057 61.167 62.300 -0.126 0.000 1.015 380 V CB 1.813 33.565 31.823 -0.118 0.000 1.050 380 V HN 0.849 nan 8.190 nan 0.000 0.433 381 Q N 1.111 120.913 119.800 0.003 0.000 2.274 381 Q HA 0.673 5.113 4.340 0.168 0.000 0.256 381 Q C -0.640 175.380 176.000 0.034 0.000 0.927 381 Q CA 0.071 55.886 55.803 0.019 0.000 0.939 381 Q CB 1.392 30.142 28.738 0.021 0.000 1.201 381 Q HN 1.151 nan 8.270 nan 0.000 0.426 382 T N 0.740 115.315 114.554 0.035 0.000 2.886 382 T HA 0.201 4.652 4.350 0.168 0.000 0.330 382 T C 0.204 174.923 174.700 0.032 0.000 1.488 382 T CA 0.035 62.159 62.100 0.039 0.000 1.054 382 T CB 1.305 70.193 68.868 0.034 0.000 1.348 382 T HN 0.651 nan 8.240 nan 0.000 0.489 383 T N -0.245 114.330 114.554 0.035 0.000 3.086 383 T HA 0.343 4.793 4.350 0.168 0.000 0.250 383 T C 0.557 175.271 174.700 0.024 0.000 1.074 383 T CA 0.159 62.275 62.100 0.028 0.000 0.988 383 T CB -0.095 68.790 68.868 0.028 0.000 0.988 383 T HN 0.671 nan 8.240 nan 0.000 0.530 384 E N 0.627 120.838 120.200 0.018 0.000 2.585 384 E HA 0.330 4.781 4.350 0.168 0.000 0.206 384 E C 1.807 178.329 176.600 -0.130 0.000 1.007 384 E CA -0.354 56.040 56.400 -0.010 0.000 1.028 384 E CB 0.238 29.993 29.700 0.092 0.000 1.087 384 E HN 0.533 nan 8.360 nan 0.000 0.455 385 G N 1.509 110.271 108.800 -0.063 0.000 2.450 385 G HA2 -0.336 3.724 3.960 0.168 0.000 0.220 385 G HA3 -0.336 3.724 3.960 0.168 0.000 0.220 385 G C 1.529 176.406 174.900 -0.038 0.000 1.130 385 G CA 0.861 45.947 45.100 -0.023 0.000 0.760 385 G HN 0.191 nan 8.290 nan 0.000 0.557 386 E N 0.327 120.507 120.200 -0.032 0.000 2.046 386 E HA -0.058 4.393 4.350 0.168 0.000 0.190 386 E C 2.626 179.167 176.600 -0.098 0.000 0.982 386 E CA 1.107 57.494 56.400 -0.021 0.000 0.800 386 E CB -0.250 29.449 29.700 -0.002 0.000 0.756 386 E HN 0.371 nan 8.360 nan 0.000 0.449 387 Q N 0.173 119.898 119.800 -0.126 0.000 2.061 387 Q HA -0.082 4.359 4.340 0.168 0.000 0.204 387 Q C 2.267 178.065 176.000 -0.336 0.000 0.984 387 Q CA 1.800 57.527 55.803 -0.127 0.000 0.846 387 Q CB -0.290 28.469 28.738 0.035 0.000 0.902 387 Q HN 0.403 nan 8.270 nan 0.000 0.421 388 I N 0.049 120.203 120.570 -0.694 0.000 2.142 388 I HA -0.294 3.977 4.170 0.168 0.000 0.240 388 I C 2.245 177.891 176.117 -0.784 0.000 1.078 388 I CA 1.047 61.698 61.300 -1.082 0.000 1.343 388 I CB -0.610 36.485 38.000 -1.508 0.000 1.046 388 I HN 0.188 nan 8.210 nan 0.000 0.405 389 A N 0.318 122.793 122.820 -0.575 0.000 1.883 389 A HA -0.325 4.096 4.320 0.168 0.000 0.217 389 A C 2.351 179.786 177.584 -0.248 0.000 1.186 389 A CA 2.194 54.098 52.037 -0.222 0.000 0.624 389 A CB -0.910 18.254 19.000 0.273 0.000 0.822 389 A HN 0.541 nan 8.150 nan 0.000 0.444 390 Q N -1.047 118.656 119.800 -0.162 0.000 2.135 390 Q HA -0.197 4.244 4.340 0.168 0.000 0.204 390 Q C 1.982 177.842 176.000 -0.233 0.000 0.981 390 Q CA 1.708 57.434 55.803 -0.128 0.000 0.856 390 Q CB -0.252 28.433 28.738 -0.089 0.000 0.902 390 Q HN 0.534 nan 8.270 nan 0.000 0.425 391 L N 0.631 121.668 121.223 -0.311 0.000 2.012 391 L HA -0.186 4.255 4.340 0.168 0.000 0.210 391 L C 2.053 178.624 176.870 -0.498 0.000 1.073 391 L CA 1.681 56.271 54.840 -0.416 0.000 0.748 391 L CB -0.387 41.474 42.059 -0.331 0.000 0.891 391 L HN 0.328 nan 8.230 nan 0.000 0.431 392 I N -0.882 119.426 120.570 -0.437 0.000 2.202 392 I HA -0.291 3.980 4.170 0.168 0.000 0.242 392 I C 2.602 178.486 176.117 -0.388 0.000 1.091 392 I CA 1.113 62.165 61.300 -0.414 0.000 1.368 392 I CB -0.704 36.916 38.000 -0.634 0.000 1.058 392 I HN 0.349 nan 8.210 nan 0.000 0.410 393 A N 1.181 123.750 122.820 -0.418 0.000 1.873 393 A HA -0.219 4.201 4.320 0.168 0.000 0.218 393 A C 2.435 179.996 177.584 -0.038 0.000 1.193 393 A CA 2.294 54.268 52.037 -0.105 0.000 0.629 393 A CB -1.619 17.453 19.000 0.120 0.000 0.826 393 A HN 0.482 nan 8.150 nan 0.000 0.447 394 G N -1.767 106.965 108.800 -0.114 0.000 2.459 394 G HA2 -0.272 3.789 3.960 0.168 0.000 0.217 394 G HA3 -0.272 3.789 3.960 0.168 0.000 0.217 394 G C 1.560 176.468 174.900 0.014 0.000 1.183 394 G CA 1.186 46.233 45.100 -0.088 0.000 0.776 394 G HN 0.652 nan 8.290 nan 0.000 0.552 395 Y N 0.317 120.579 120.300 -0.062 0.000 2.128 395 Y HA -0.105 4.546 4.550 0.168 0.000 0.284 395 Y C 2.883 178.765 175.900 -0.031 0.000 1.154 395 Y CA 0.471 58.540 58.100 -0.051 0.000 1.149 395 Y CB -0.119 38.297 38.460 -0.073 0.000 0.976 395 Y HN 0.122 nan 8.280 nan 0.000 0.505 396 I N -0.010 120.639 120.570 0.132 0.000 2.286 396 I HA -0.318 3.953 4.170 0.168 0.000 0.248 396 I C 1.688 177.863 176.117 0.097 0.000 1.115 396 I CA 1.217 62.576 61.300 0.098 0.000 1.392 396 I CB -0.373 37.686 38.000 0.098 0.000 1.065 396 I HN 0.230 nan 8.210 nan 0.000 0.418 397 D N 0.804 121.260 120.400 0.094 0.000 2.221 397 D HA -0.134 4.607 4.640 0.168 0.000 0.204 397 D C 2.134 178.474 176.300 0.066 0.000 0.982 397 D CA 1.284 55.331 54.000 0.078 0.000 0.857 397 D CB -0.045 40.794 40.800 0.066 0.000 0.934 397 D HN 0.379 nan 8.370 nan 0.000 0.475 398 I N 0.109 120.725 120.570 0.076 0.000 2.716 398 I HA -0.091 4.179 4.170 0.168 0.000 0.259 398 I C 2.194 178.338 176.117 0.047 0.000 1.172 398 I CA 0.200 61.538 61.300 0.062 0.000 1.478 398 I CB 0.104 38.151 38.000 0.078 0.000 1.104 398 I HN -0.057 nan 8.210 nan 0.000 0.439 399 I N 0.318 120.917 120.570 0.049 0.000 2.127 399 I HA -0.230 4.040 4.170 0.168 0.000 0.241 399 I C 1.621 177.757 176.117 0.033 0.000 1.075 399 I CA 0.853 62.173 61.300 0.034 0.000 1.334 399 I CB -0.211 37.810 38.000 0.036 0.000 1.040 399 I HN 0.152 nan 8.210 nan 0.000 0.405 400 L N 0.000 121.247 121.223 0.040 0.000 2.949 400 L HA 0.000 4.441 4.340 0.168 0.000 0.249 400 L CA 0.000 54.861 54.840 0.035 0.000 0.813 400 L CB 0.000 42.083 42.059 0.040 0.000 0.961 400 L HN 0.000 nan 8.230 nan 0.000 0.502