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 3p5h_1_C DATA FIRST_RESID 196 DATA SEQUENCE SQGWKYFKGN FYYFSLIPKT WYSAEQFcVS RNSHLTSVTS ESEQEFLYKT DATA SEQUENCE AGGLIYWIGL TKAGMEGDWS WVDDTPFNKV QSARFWIPGE PNNAGNNEHc DATA SEQUENCE GNIKAPSLQA WNDAPcDKTF LFIcKRPYVP 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 196 S HA 0.000 nan 4.470 nan 0.000 0.327 196 S C 0.000 174.805 174.600 0.342 0.000 1.055 196 S CA 0.000 58.370 58.200 0.284 0.000 1.107 196 S CB 0.000 63.428 63.200 0.380 0.000 0.593 197 Q N 0.725 120.675 119.800 0.250 0.000 2.407 197 Q HA 0.474 4.814 4.340 -0.000 0.000 0.214 197 Q C 1.339 177.487 176.000 0.246 0.000 1.043 197 Q CA 1.078 57.015 55.803 0.224 0.000 0.983 197 Q CB 0.557 29.376 28.738 0.134 0.000 1.211 197 Q HN 1.758 nan 8.270 nan 0.000 0.564 198 G N -0.370 108.531 108.800 0.168 0.000 2.175 198 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 198 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 198 G C -0.738 174.188 174.900 0.044 0.000 0.982 198 G CA -0.199 44.911 45.100 0.017 0.000 0.641 198 G HN 0.459 nan 8.290 nan 0.000 0.527 199 W N 1.930 123.411 121.300 0.303 0.000 2.316 199 W HA 0.661 5.321 4.660 -0.000 0.000 0.308 199 W C 0.533 177.364 176.519 0.520 0.000 1.106 199 W CA -0.708 56.884 57.345 0.412 0.000 1.262 199 W CB 0.923 30.522 29.460 0.231 0.000 1.233 199 W HN -0.034 nan 8.180 nan 0.000 0.447 200 K N 3.520 124.401 120.400 0.802 0.000 2.206 200 K HA 0.284 4.604 4.320 -0.000 0.000 0.264 200 K C -1.127 175.906 176.600 0.720 0.000 0.967 200 K CA -1.169 55.528 56.287 0.683 0.000 0.844 200 K CB 1.800 34.624 32.500 0.539 0.000 1.099 200 K HN 0.339 nan 8.250 nan 0.000 0.441 201 Y N 3.021 123.496 120.300 0.292 0.000 2.308 201 Y HA 0.395 4.945 4.550 -0.000 0.000 0.329 201 Y C -1.168 174.685 175.900 -0.079 0.000 1.111 201 Y CA -0.763 57.228 58.100 -0.182 0.000 1.179 201 Y CB 0.594 38.760 38.460 -0.490 0.000 1.201 201 Y HN 0.569 nan 8.280 nan 0.000 0.483 202 F N 6.285 125.570 119.950 -1.108 0.000 2.839 202 F HA 0.297 4.824 4.527 -0.000 0.000 0.344 202 F C -0.714 174.553 175.800 -0.889 0.000 1.242 202 F CA -1.278 56.103 58.000 -1.032 0.000 1.091 202 F CB 0.863 38.971 39.000 -1.487 0.000 1.374 202 F HN 0.636 nan 8.300 nan 0.000 0.553 203 K N 4.898 124.478 120.400 -1.366 0.000 3.278 203 K HA -0.184 4.136 4.320 -0.000 0.000 0.270 203 K C 0.850 177.137 176.600 -0.522 0.000 0.955 203 K CA 1.042 56.784 56.287 -0.908 0.000 0.723 203 K CB -1.588 30.279 32.500 -1.055 0.000 1.382 203 K HN 1.579 nan 8.250 nan 0.000 0.461 204 G N -0.638 107.861 108.800 -0.502 0.000 2.176 204 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 204 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 204 G C -0.176 174.701 174.900 -0.038 0.000 0.979 204 G CA 0.261 45.327 45.100 -0.058 0.000 0.641 204 G HN 0.463 nan 8.290 nan 0.000 0.530 205 N N -0.798 117.733 118.700 -0.283 0.000 2.262 205 N HA 0.688 5.428 4.740 -0.000 0.000 0.295 205 N C -1.340 174.026 175.510 -0.240 0.000 1.161 205 N CA -0.459 52.482 53.050 -0.181 0.000 0.767 205 N CB 1.463 39.781 38.487 -0.282 0.000 1.499 205 N HN -0.015 nan 8.380 nan 0.000 0.476 206 F N 1.046 121.038 119.950 0.069 0.000 2.450 206 F HA 0.458 4.985 4.527 -0.000 0.000 0.332 206 F C -0.337 175.686 175.800 0.372 0.000 1.093 206 F CA -0.337 57.870 58.000 0.346 0.000 1.003 206 F CB 0.947 40.154 39.000 0.345 0.000 1.151 206 F HN 0.306 nan 8.300 nan 0.000 0.474 207 Y N 1.789 122.584 120.300 0.824 0.000 2.391 207 Y HA 0.367 4.917 4.550 0.000 0.000 0.341 207 Y C -1.190 174.951 175.900 0.401 0.000 0.965 207 Y CA -1.152 57.300 58.100 0.587 0.000 1.067 207 Y CB 1.680 40.455 38.460 0.524 0.000 1.199 207 Y HN 0.482 nan 8.280 nan 0.000 0.450 208 Y N 3.999 124.237 120.300 -0.102 0.000 2.356 208 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 208 Y C -1.603 174.080 175.900 -0.361 0.000 0.958 208 Y CA -1.522 56.249 58.100 -0.549 0.000 1.196 208 Y CB 0.474 38.062 38.460 -1.453 0.000 1.137 208 Y HN 0.528 nan 8.280 nan 0.000 0.485 209 F N 5.177 124.731 119.950 -0.660 0.000 2.371 209 F HA 0.268 4.795 4.527 0.000 0.000 0.363 209 F C 0.815 176.188 175.800 -0.712 0.000 1.122 209 F CA -0.756 56.895 58.000 -0.581 0.000 1.129 209 F CB 0.902 39.560 39.000 -0.570 0.000 1.173 209 F HN 0.541 nan 8.300 nan 0.000 0.489 210 S N 3.850 119.223 115.700 -0.545 0.000 2.584 210 S HA 0.226 4.696 4.470 -0.000 0.000 0.270 210 S C 0.729 175.115 174.600 -0.357 0.000 1.346 210 S CA -0.631 57.149 58.200 -0.699 0.000 1.018 210 S CB 0.900 63.204 63.200 -1.493 0.000 0.899 210 S HN 0.723 nan 8.310 nan 0.000 0.542 211 L N 0.734 121.789 121.223 -0.280 0.000 2.513 211 L HA 0.405 4.745 4.340 -0.000 0.000 0.222 211 L C 0.141 176.941 176.870 -0.118 0.000 1.096 211 L CA 0.301 55.049 54.840 -0.153 0.000 0.857 211 L CB -0.152 41.850 42.059 -0.093 0.000 1.026 211 L HN 0.600 nan 8.230 nan 0.000 0.469 212 I N 1.235 121.726 120.570 -0.131 0.000 2.474 212 I HA 0.317 4.487 4.170 -0.000 0.000 0.294 212 I C -2.341 173.794 176.117 0.030 0.000 1.005 212 I CA -2.042 59.236 61.300 -0.038 0.000 1.113 212 I CB 2.333 40.338 38.000 0.009 0.000 1.289 212 I HN -0.242 nan 8.210 nan 0.000 0.436 213 P HA 0.377 nan 4.420 nan 0.000 0.282 213 P C -1.352 176.076 177.300 0.213 0.000 1.249 213 P CA -0.518 62.668 63.100 0.143 0.000 0.806 213 P CB 1.434 33.153 31.700 0.031 0.000 0.984 214 K N -0.050 120.548 120.400 0.331 0.000 2.533 214 K HA 0.417 4.737 4.320 -0.000 0.000 0.272 214 K C 0.064 176.882 176.600 0.363 0.000 0.985 214 K CA -0.709 55.719 56.287 0.236 0.000 0.876 214 K CB 1.591 34.133 32.500 0.070 0.000 1.452 214 K HN 0.451 nan 8.250 nan 0.000 0.439 215 T N -2.371 112.330 114.554 0.245 0.000 2.748 215 T HA -0.022 4.328 4.350 -0.000 0.000 0.304 215 T C 0.979 175.720 174.700 0.068 0.000 1.041 215 T CA -0.244 62.038 62.100 0.303 0.000 1.033 215 T CB 0.443 69.426 68.868 0.192 0.000 0.995 215 T HN 0.779 nan 8.240 nan 0.000 0.536 216 W N 0.563 121.562 121.300 -0.502 0.000 2.333 216 W HA -0.197 4.462 4.660 -0.000 0.000 0.316 216 W C 2.177 178.460 176.519 -0.394 0.000 1.215 216 W CA 1.422 58.157 57.345 -1.017 0.000 1.278 216 W CB -0.568 28.161 29.460 -1.220 0.000 1.154 216 W HN 0.838 nan 8.180 nan 0.000 0.486 217 Y N 0.538 120.845 120.300 0.011 0.000 2.263 217 Y HA -0.116 4.434 4.550 0.000 0.000 0.292 217 Y C 2.596 178.388 175.900 -0.180 0.000 1.130 217 Y CA 2.190 60.265 58.100 -0.042 0.000 1.179 217 Y CB -0.754 37.798 38.460 0.154 0.000 0.998 217 Y HN -0.173 nan 8.280 nan 0.000 0.532 218 S N 0.051 115.651 115.700 -0.167 0.000 2.402 218 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 218 S C 2.243 176.599 174.600 -0.406 0.000 1.021 218 S CA 0.858 58.923 58.200 -0.224 0.000 0.974 218 S CB -0.621 62.549 63.200 -0.051 0.000 0.800 218 S HN 0.616 nan 8.310 nan 0.000 0.484 219 A N 1.609 124.092 122.820 -0.562 0.000 1.877 219 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 219 A C 2.018 179.110 177.584 -0.819 0.000 1.186 219 A CA 1.957 53.365 52.037 -1.048 0.000 0.620 219 A CB -0.746 17.688 19.000 -0.945 0.000 0.822 219 A HN 0.467 nan 8.150 nan 0.000 0.443 220 E N -0.181 119.544 120.200 -0.793 0.000 2.118 220 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 220 E C 2.118 178.426 176.600 -0.487 0.000 0.992 220 E CA 1.752 57.761 56.400 -0.652 0.000 0.804 220 E CB -0.274 28.931 29.700 -0.824 0.000 0.741 220 E HN 0.551 nan 8.360 nan 0.000 0.458 221 Q N -0.703 118.747 119.800 -0.584 0.000 2.124 221 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 221 Q C 2.176 178.046 176.000 -0.218 0.000 0.977 221 Q CA 1.427 56.987 55.803 -0.404 0.000 0.850 221 Q CB -0.487 28.012 28.738 -0.399 0.000 0.901 221 Q HN 0.451 nan 8.270 nan 0.000 0.429 222 F N 0.468 120.212 119.950 -0.343 0.000 2.102 222 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 222 F C 2.357 178.066 175.800 -0.152 0.000 1.105 222 F CA 1.245 59.117 58.000 -0.213 0.000 1.239 222 F CB -0.228 38.645 39.000 -0.211 0.000 0.991 222 F HN 0.046 nan 8.300 nan 0.000 0.474 223 c N -0.225 118.420 118.600 0.075 0.000 2.413 223 c HA -0.173 4.397 4.570 -0.000 0.000 0.276 223 c C 2.804 176.816 174.090 -0.130 0.000 1.236 223 c CA 1.092 57.458 56.329 0.062 0.000 1.735 223 c CB -1.265 41.282 42.510 0.062 0.000 2.031 223 c HN 0.432 nan 8.230 nan 0.000 0.474 224 V N 2.005 121.791 119.914 -0.213 0.000 2.332 224 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 224 V C 2.650 178.611 176.094 -0.222 0.000 1.055 224 V CA 2.553 64.700 62.300 -0.255 0.000 1.038 224 V CB -0.979 30.718 31.823 -0.211 0.000 0.651 224 V HN 0.789 nan 8.190 nan 0.000 0.450 225 S N 0.180 115.735 115.700 -0.242 0.000 2.469 225 S HA -0.139 4.331 4.470 -0.000 0.000 0.238 225 S C 1.586 176.022 174.600 -0.274 0.000 0.998 225 S CA 0.813 58.860 58.200 -0.254 0.000 0.957 225 S CB -0.254 62.768 63.200 -0.297 0.000 0.764 225 S HN 0.539 nan 8.310 nan 0.000 0.514 226 R N 1.357 121.689 120.500 -0.279 0.000 2.609 226 R HA 0.285 4.625 4.340 -0.000 0.000 0.326 226 R C 0.075 176.282 176.300 -0.155 0.000 1.090 226 R CA 0.166 56.152 56.100 -0.190 0.000 1.072 226 R CB -1.245 29.004 30.300 -0.085 0.000 1.330 226 R HN 0.525 nan 8.270 nan 0.000 0.572 227 N N 0.978 119.569 118.700 -0.181 0.000 2.740 227 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 227 N C -1.019 174.379 175.510 -0.187 0.000 1.062 227 N CA 0.964 53.902 53.050 -0.187 0.000 0.704 227 N CB -0.718 37.657 38.487 -0.186 0.000 0.968 227 N HN 0.509 nan 8.380 nan 0.000 0.547 228 S N -1.933 113.649 115.700 -0.198 0.000 2.776 228 S HA 0.705 5.175 4.470 -0.000 0.000 0.292 228 S C -1.019 173.390 174.600 -0.319 0.000 1.187 228 S CA -0.965 57.160 58.200 -0.124 0.000 0.834 228 S CB 2.313 65.608 63.200 0.159 0.000 1.199 228 S HN 0.218 nan 8.310 nan 0.000 0.514 229 H N -0.624 118.487 119.070 0.068 0.000 2.980 229 H HA 0.476 5.032 4.556 -0.000 0.000 0.367 229 H C -0.755 174.607 175.328 0.055 0.000 1.206 229 H CA -0.703 55.364 56.048 0.032 0.000 1.126 229 H CB 1.342 31.128 29.762 0.040 0.000 1.838 229 H HN 0.556 nan 8.280 nan 0.000 0.552 230 L N 1.330 122.636 121.223 0.139 0.000 2.559 230 L HA -0.048 4.292 4.340 -0.000 0.000 0.282 230 L C 1.245 178.222 176.870 0.178 0.000 1.232 230 L CA 0.615 55.522 54.840 0.112 0.000 0.885 230 L CB 0.211 42.241 42.059 -0.049 0.000 1.131 230 L HN 0.506 nan 8.230 nan 0.000 0.498 231 T N 2.382 117.032 114.554 0.161 0.000 2.916 231 T HA 0.153 4.503 4.350 -0.000 0.000 0.303 231 T C 0.394 175.101 174.700 0.013 0.000 1.025 231 T CA -0.637 61.528 62.100 0.108 0.000 1.142 231 T CB 0.355 69.321 68.868 0.164 0.000 0.947 231 T HN 0.751 nan 8.240 nan 0.000 0.544 232 S N 3.098 118.659 115.700 -0.232 0.000 2.669 232 S HA 0.690 5.160 4.470 -0.000 0.000 0.270 232 S C -0.597 173.551 174.600 -0.753 0.000 1.225 232 S CA -0.855 56.756 58.200 -0.982 0.000 0.991 232 S CB 1.374 63.957 63.200 -1.028 0.000 0.987 232 S HN 0.561 nan 8.310 nan 0.000 0.552 233 V N 1.431 120.715 119.914 -1.051 0.000 2.524 233 V HA 0.516 4.636 4.120 -0.000 0.000 0.297 233 V C 0.422 176.472 176.094 -0.074 0.000 1.035 233 V CA -0.235 61.915 62.300 -0.250 0.000 0.867 233 V CB 1.206 33.119 31.823 0.149 0.000 1.004 233 V HN 1.188 nan 8.190 nan 0.000 0.426 234 T N -1.064 113.479 114.554 -0.019 0.000 3.170 234 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 234 T C 0.224 175.016 174.700 0.153 0.000 0.992 234 T CA 0.306 62.456 62.100 0.083 0.000 0.909 234 T CB 0.216 69.083 68.868 -0.002 0.000 1.133 234 T HN 0.908 nan 8.240 nan 0.000 0.530 235 S N -0.622 115.177 115.700 0.165 0.000 2.567 235 S HA 0.438 4.908 4.470 -0.000 0.000 0.270 235 S C 0.485 175.211 174.600 0.210 0.000 1.152 235 S CA -0.571 57.751 58.200 0.204 0.000 0.835 235 S CB 1.839 65.123 63.200 0.139 0.000 1.115 235 S HN 0.120 nan 8.310 nan 0.000 0.459 236 E N 1.290 121.670 120.200 0.301 0.000 2.085 236 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 236 E C 1.859 178.529 176.600 0.116 0.000 0.994 236 E CA 1.976 58.538 56.400 0.270 0.000 0.801 236 E CB -0.268 29.581 29.700 0.249 0.000 0.743 236 E HN 0.774 nan 8.360 nan 0.000 0.453 237 S N 0.012 115.791 115.700 0.132 0.000 2.402 237 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 237 S C 2.004 176.656 174.600 0.086 0.000 1.021 237 S CA 1.320 59.611 58.200 0.151 0.000 0.974 237 S CB -0.197 63.146 63.200 0.238 0.000 0.800 237 S HN 0.386 nan 8.310 nan 0.000 0.484 238 E N 0.919 121.174 120.200 0.093 0.000 2.047 238 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 238 E C 2.308 178.807 176.600 -0.168 0.000 0.987 238 E CA 1.212 57.580 56.400 -0.053 0.000 0.799 238 E CB -0.245 29.511 29.700 0.093 0.000 0.752 238 E HN 0.640 nan 8.360 nan 0.000 0.449 239 Q N 1.135 120.817 119.800 -0.196 0.000 2.096 239 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 239 Q C 1.905 177.850 176.000 -0.092 0.000 0.982 239 Q CA 2.113 57.769 55.803 -0.245 0.000 0.850 239 Q CB -0.141 28.187 28.738 -0.683 0.000 0.901 239 Q HN 0.340 nan 8.270 nan 0.000 0.422 240 E N -1.027 119.113 120.200 -0.099 0.000 2.051 240 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 240 E C 1.738 178.040 176.600 -0.497 0.000 0.991 240 E CA 1.218 57.468 56.400 -0.250 0.000 0.799 240 E CB -0.340 29.291 29.700 -0.114 0.000 0.748 240 E HN 0.504 nan 8.360 nan 0.000 0.449 241 F N 1.376 120.973 119.950 -0.588 0.000 2.126 241 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 241 F C 1.896 177.359 175.800 -0.561 0.000 1.096 241 F CA 1.465 59.020 58.000 -0.741 0.000 1.255 241 F CB -0.233 37.922 39.000 -1.409 0.000 0.997 241 F HN 0.001 nan 8.300 nan 0.000 0.479 242 L N -0.613 120.313 121.223 -0.496 0.000 2.027 242 L HA -0.215 4.125 4.340 -0.000 0.000 0.206 242 L C 2.611 179.346 176.870 -0.226 0.000 1.074 242 L CA 1.715 56.349 54.840 -0.342 0.000 0.745 242 L CB -1.272 40.714 42.059 -0.123 0.000 0.898 242 L HN 0.422 nan 8.230 nan 0.000 0.433 243 Y N 0.209 120.397 120.300 -0.187 0.000 2.263 243 Y HA -0.082 4.468 4.550 -0.000 0.000 0.292 243 Y C 2.273 178.072 175.900 -0.168 0.000 1.130 243 Y CA 0.677 58.705 58.100 -0.121 0.000 1.179 243 Y CB -0.677 37.736 38.460 -0.077 0.000 0.998 243 Y HN -0.067 nan 8.280 nan 0.000 0.532 244 K N 0.168 120.085 120.400 -0.806 0.000 2.026 244 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 244 K C 2.004 178.327 176.600 -0.461 0.000 1.048 244 K CA 1.959 57.889 56.287 -0.596 0.000 0.929 244 K CB -0.421 31.686 32.500 -0.655 0.000 0.713 244 K HN 0.341 nan 8.250 nan 0.000 0.439 245 T N 1.168 115.325 114.554 -0.661 0.000 2.833 245 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 245 T C 1.938 176.229 174.700 -0.682 0.000 1.054 245 T CA 1.198 62.795 62.100 -0.838 0.000 1.135 245 T CB -0.172 67.833 68.868 -1.439 0.000 0.869 245 T HN 0.310 nan 8.240 nan 0.000 0.466 246 A N 0.872 123.469 122.820 -0.371 0.000 2.019 246 A HA 0.335 4.654 4.320 -0.000 0.000 0.219 246 A C 2.119 179.728 177.584 0.042 0.000 1.164 246 A CA 1.262 53.268 52.037 -0.052 0.000 0.644 246 A CB -1.202 17.896 19.000 0.163 0.000 0.805 246 A HN 0.783 nan 8.150 nan 0.000 0.449 247 G N -2.133 106.636 108.800 -0.052 0.000 2.283 247 G HA2 0.111 4.070 3.960 -0.000 0.000 0.280 247 G HA3 0.111 4.070 3.960 -0.000 0.000 0.280 247 G C 1.496 176.409 174.900 0.021 0.000 1.029 247 G CA 1.093 46.172 45.100 -0.035 0.000 0.840 247 G HN 2.116 nan 8.290 nan 0.000 0.505 248 G N -2.139 106.699 108.800 0.063 0.000 2.195 248 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 248 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 248 G C 0.512 175.436 174.900 0.039 0.000 0.984 248 G CA 0.453 45.581 45.100 0.046 0.000 0.633 248 G HN 1.254 nan 8.290 nan 0.000 0.525 249 L N 1.038 122.304 121.223 0.073 0.000 2.439 249 L HA 0.582 4.922 4.340 -0.000 0.000 0.261 249 L C 0.960 177.804 176.870 -0.043 0.000 1.153 249 L CA -0.856 53.967 54.840 -0.029 0.000 0.808 249 L CB 0.962 42.952 42.059 -0.115 0.000 1.126 249 L HN 0.065 nan 8.230 nan 0.000 0.460 250 I N 1.457 121.900 120.570 -0.212 0.000 2.331 250 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 250 I C -1.058 174.816 176.117 -0.405 0.000 0.998 250 I CA -0.333 60.822 61.300 -0.241 0.000 1.267 250 I CB 0.609 38.413 38.000 -0.327 0.000 1.386 250 I HN 0.365 nan 8.210 nan 0.000 0.476 251 Y N 3.727 123.935 120.300 -0.154 0.000 2.391 251 Y HA 0.296 4.846 4.550 -0.000 0.000 0.341 251 Y C -0.384 175.504 175.900 -0.020 0.000 0.965 251 Y CA -0.739 57.328 58.100 -0.055 0.000 1.067 251 Y CB 1.371 39.825 38.460 -0.009 0.000 1.199 251 Y HN 0.502 nan 8.280 nan 0.000 0.450 252 W N 5.623 127.073 121.300 0.250 0.000 2.231 252 W HA 0.310 4.970 4.660 0.001 0.000 0.341 252 W C 0.340 176.993 176.519 0.222 0.000 1.298 252 W CA -0.217 57.286 57.345 0.263 0.000 1.266 252 W CB 0.368 30.032 29.460 0.340 0.000 1.172 252 W HN 0.387 nan 8.180 nan 0.000 0.568 253 I N -0.373 120.511 120.570 0.522 0.000 3.522 253 I HA 0.751 4.921 4.170 -0.000 0.000 0.292 253 I C 1.126 177.541 176.117 0.498 0.000 1.147 253 I CA -1.258 60.255 61.300 0.355 0.000 1.032 253 I CB 1.092 39.201 38.000 0.182 0.000 1.337 253 I HN 0.469 nan 8.210 nan 0.000 0.496 254 G N 1.631 110.734 108.800 0.504 0.000 3.279 254 G HA2 0.257 4.217 3.960 -0.000 0.000 0.230 254 G HA3 0.257 4.217 3.960 -0.000 0.000 0.230 254 G C 0.277 175.635 174.900 0.762 0.000 1.230 254 G CA -0.193 45.294 45.100 0.645 0.000 0.891 254 G HN 0.363 nan 8.290 nan 0.000 0.518 255 L N 1.115 122.632 121.223 0.490 0.000 2.313 255 L HA 0.478 4.818 4.340 -0.000 0.000 0.282 255 L C 0.178 177.141 176.870 0.154 0.000 1.092 255 L CA 0.065 54.924 54.840 0.031 0.000 0.831 255 L CB 1.560 43.401 42.059 -0.363 0.000 1.159 255 L HN 0.046 nan 8.230 nan 0.000 0.442 256 T N 3.341 117.942 114.554 0.078 0.000 2.885 256 T HA 0.289 4.639 4.350 -0.000 0.000 0.322 256 T C -0.878 173.609 174.700 -0.355 0.000 1.387 256 T CA -0.818 61.141 62.100 -0.234 0.000 1.041 256 T CB 1.337 69.751 68.868 -0.756 0.000 1.287 256 T HN 0.436 nan 8.240 nan 0.000 0.491 257 K N 1.755 121.740 120.400 -0.692 0.000 2.270 257 K HA 0.684 5.004 4.320 -0.000 0.000 0.276 257 K C -0.511 175.813 176.600 -0.459 0.000 1.023 257 K CA -0.477 55.352 56.287 -0.764 0.000 0.955 257 K CB 1.092 33.054 32.500 -0.896 0.000 0.975 257 K HN 0.625 nan 8.250 nan 0.000 0.471 258 A N 1.688 124.288 122.820 -0.366 0.000 2.488 258 A HA 0.767 5.087 4.320 -0.000 0.000 0.298 258 A C -0.341 177.121 177.584 -0.204 0.000 1.044 258 A CA -0.044 51.850 52.037 -0.238 0.000 0.693 258 A CB 1.618 20.530 19.000 -0.148 0.000 1.272 258 A HN 0.832 nan 8.150 nan 0.000 0.402 259 G N 0.408 109.104 108.800 -0.172 0.000 2.541 259 G HA2 0.059 4.018 3.960 -0.000 0.000 0.686 259 G HA3 0.059 4.018 3.960 -0.000 0.000 0.686 259 G C 0.444 175.252 174.900 -0.152 0.000 1.286 259 G CA -0.095 44.924 45.100 -0.136 0.000 0.894 259 G HN 0.988 nan 8.290 nan 0.000 0.575 260 M N 0.203 119.734 119.600 -0.116 0.000 2.394 260 M HA 0.026 4.506 4.480 -0.000 0.000 0.264 260 M C 1.881 178.107 176.300 -0.123 0.000 1.073 260 M CA 1.490 56.723 55.300 -0.112 0.000 1.111 260 M CB -0.223 32.330 32.600 -0.079 0.000 1.401 260 M HN 0.561 nan 8.290 nan 0.000 0.448 261 E N 0.079 120.204 120.200 -0.124 0.000 2.474 261 E HA 0.127 4.477 4.350 -0.000 0.000 0.194 261 E C 1.261 177.749 176.600 -0.187 0.000 1.041 261 E CA 0.606 56.931 56.400 -0.124 0.000 0.874 261 E CB -0.138 29.510 29.700 -0.088 0.000 0.914 261 E HN 0.561 nan 8.360 nan 0.000 0.498 262 G N 2.719 111.370 108.800 -0.249 0.000 2.273 262 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.280 262 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.280 262 G C -0.411 174.215 174.900 -0.456 0.000 1.047 262 G CA 0.324 45.196 45.100 -0.381 0.000 0.869 262 G HN 0.148 nan 8.290 nan 0.000 0.502 263 D N -0.715 119.488 120.400 -0.329 0.000 2.399 263 D HA 0.277 4.917 4.640 -0.000 0.000 0.241 263 D C 0.949 176.967 176.300 -0.471 0.000 1.133 263 D CA 0.003 53.824 54.000 -0.299 0.000 0.890 263 D CB 0.457 41.180 40.800 -0.128 0.000 1.201 263 D HN 0.336 nan 8.370 nan 0.000 0.432 264 W N 1.085 122.112 121.300 -0.455 0.000 2.158 264 W HA 0.204 4.864 4.660 0.000 0.000 0.339 264 W C 0.996 176.970 176.519 -0.908 0.000 1.294 264 W CA -0.069 56.824 57.345 -0.753 0.000 1.231 264 W CB 0.494 29.343 29.460 -1.019 0.000 1.143 264 W HN 0.215 nan 8.180 nan 0.000 0.571 265 S N 1.003 116.444 115.700 -0.431 0.000 2.638 265 S HA 0.627 5.097 4.470 -0.000 0.000 0.274 265 S C -1.680 172.803 174.600 -0.195 0.000 1.157 265 S CA -1.309 56.754 58.200 -0.228 0.000 0.826 265 S CB 1.110 64.272 63.200 -0.064 0.000 1.139 265 S HN 0.455 nan 8.310 nan 0.000 0.474 266 W N 0.691 122.144 121.300 0.256 0.000 2.478 266 W HA 0.573 5.233 4.660 -0.000 0.000 0.318 266 W C 1.313 177.934 176.519 0.170 0.000 1.062 266 W CA -0.870 56.614 57.345 0.232 0.000 1.210 266 W CB 1.777 31.371 29.460 0.223 0.000 1.325 266 W HN 0.608 nan 8.180 nan 0.000 0.496 267 V N 3.104 123.305 119.914 0.477 0.000 2.594 267 V HA -0.264 3.856 4.120 -0.000 0.000 0.253 267 V C 1.664 177.772 176.094 0.024 0.000 1.069 267 V CA 2.604 65.089 62.300 0.309 0.000 1.082 267 V CB -0.372 31.706 31.823 0.425 0.000 0.680 267 V HN 0.716 nan 8.190 nan 0.000 0.469 268 D N -1.837 118.559 120.400 -0.007 0.000 2.336 268 D HA -0.037 4.603 4.640 -0.000 0.000 0.229 268 D C 0.762 177.010 176.300 -0.085 0.000 1.061 268 D CA 0.784 54.609 54.000 -0.293 0.000 0.875 268 D CB -0.223 40.500 40.800 -0.128 0.000 0.904 268 D HN 0.528 nan 8.370 nan 0.000 0.525 269 D N -1.337 119.106 120.400 0.072 0.000 2.911 269 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 269 D C -0.557 175.845 176.300 0.170 0.000 1.041 269 D CA 1.060 55.130 54.000 0.117 0.000 1.013 269 D CB -2.178 38.654 40.800 0.053 0.000 1.093 269 D HN 0.285 nan 8.370 nan 0.000 0.431 270 T N 2.614 117.287 114.554 0.199 0.000 2.822 270 T HA 0.220 4.570 4.350 -0.000 0.000 0.288 270 T C -2.234 172.701 174.700 0.393 0.000 0.991 270 T CA -0.400 61.831 62.100 0.220 0.000 1.176 270 T CB 0.850 69.767 68.868 0.081 0.000 0.951 270 T HN -0.038 nan 8.240 nan 0.000 0.526 271 P HA 0.075 nan 4.420 nan 0.000 0.262 271 P C -0.406 177.161 177.300 0.444 0.000 1.182 271 P CA -0.285 63.001 63.100 0.310 0.000 0.761 271 P CB 0.206 32.027 31.700 0.202 0.000 0.795 272 F N 3.852 123.980 119.950 0.296 0.000 2.467 272 F HA 0.210 4.737 4.527 -0.000 0.000 0.362 272 F C 0.736 176.695 175.800 0.265 0.000 1.090 272 F CA -0.074 58.099 58.000 0.290 0.000 1.202 272 F CB 0.310 39.364 39.000 0.090 0.000 1.113 272 F HN 0.185 nan 8.300 nan 0.000 0.541 273 N N 6.333 124.896 118.700 -0.228 0.000 2.609 273 N HA 0.083 4.823 4.740 -0.000 0.000 0.234 273 N C 0.718 176.084 175.510 -0.239 0.000 1.001 273 N CA -0.137 52.853 53.050 -0.099 0.000 0.926 273 N CB 1.012 39.495 38.487 -0.006 0.000 1.130 273 N HN 0.845 nan 8.380 nan 0.000 0.510 274 K N 2.309 122.731 120.400 0.036 0.000 2.057 274 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 274 K C 1.290 177.959 176.600 0.115 0.000 1.049 274 K CA 1.095 57.515 56.287 0.222 0.000 0.931 274 K CB 0.230 32.962 32.500 0.386 0.000 0.714 274 K HN 0.271 nan 8.250 nan 0.000 0.440 275 V N 1.528 121.482 119.914 0.066 0.000 2.255 275 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 275 V C 2.353 178.429 176.094 -0.030 0.000 1.051 275 V CA 1.797 64.114 62.300 0.028 0.000 1.018 275 V CB -0.421 31.416 31.823 0.023 0.000 0.641 275 V HN 0.448 nan 8.190 nan 0.000 0.445 276 Q N -0.716 119.055 119.800 -0.048 0.000 2.378 276 Q HA 0.017 4.357 4.340 -0.000 0.000 0.205 276 Q C 2.299 178.165 176.000 -0.223 0.000 0.954 276 Q CA 1.058 56.799 55.803 -0.104 0.000 0.901 276 Q CB -0.058 28.665 28.738 -0.026 0.000 0.981 276 Q HN 0.609 nan 8.270 nan 0.000 0.483 277 S N 0.636 116.260 115.700 -0.126 0.000 2.524 277 S HA 0.136 4.606 4.470 -0.000 0.000 0.216 277 S C 1.885 176.405 174.600 -0.133 0.000 0.987 277 S CA 0.440 58.594 58.200 -0.076 0.000 0.909 277 S CB 0.200 63.474 63.200 0.124 0.000 0.781 277 S HN 0.422 nan 8.310 nan 0.000 0.521 278 A N 3.181 125.986 122.820 -0.026 0.000 1.948 278 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 278 A C 2.090 179.636 177.584 -0.062 0.000 1.177 278 A CA 1.689 53.784 52.037 0.097 0.000 0.636 278 A CB -0.612 18.415 19.000 0.044 0.000 0.815 278 A HN 0.664 nan 8.150 nan 0.000 0.449 279 R N -2.035 118.240 120.500 -0.376 0.000 2.285 279 R HA -0.014 4.326 4.340 -0.000 0.000 0.213 279 R C 0.716 176.750 176.300 -0.443 0.000 1.068 279 R CA 1.298 57.141 56.100 -0.429 0.000 1.004 279 R CB -0.446 29.514 30.300 -0.566 0.000 0.873 279 R HN 0.424 nan 8.270 nan 0.000 0.467 280 F N -0.535 119.110 119.950 -0.508 0.000 2.749 280 F HA 0.285 4.812 4.527 -0.000 0.000 0.300 280 F C 0.201 175.382 175.800 -1.033 0.000 1.103 280 F CA -1.480 55.914 58.000 -1.011 0.000 1.342 280 F CB -0.222 37.657 39.000 -1.869 0.000 1.098 280 F HN -0.072 nan 8.300 nan 0.000 0.586 281 W N 1.109 122.220 121.300 -0.314 0.000 2.261 281 W HA 0.439 5.099 4.660 -0.000 0.000 0.323 281 W C 0.371 176.849 176.519 -0.069 0.000 1.243 281 W CA -0.791 56.506 57.345 -0.080 0.000 1.210 281 W CB 0.319 29.781 29.460 0.004 0.000 1.149 281 W HN -0.277 nan 8.180 nan 0.000 0.562 282 I N 5.189 125.902 120.570 0.239 0.000 2.880 282 I HA -0.096 4.074 4.170 -0.000 0.000 0.296 282 I C -1.652 174.542 176.117 0.128 0.000 1.220 282 I CA -1.357 60.023 61.300 0.133 0.000 1.435 282 I CB -0.014 38.062 38.000 0.126 0.000 1.339 282 I HN 0.017 nan 8.210 nan 0.000 0.583 283 P HA -0.007 nan 4.420 nan 0.000 0.262 283 P C 0.731 178.053 177.300 0.037 0.000 1.182 283 P CA 0.838 63.962 63.100 0.040 0.000 0.761 283 P CB 0.523 32.233 31.700 0.017 0.000 0.795 284 G N 1.454 110.264 108.800 0.017 0.000 2.217 284 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.246 284 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.246 284 G C 0.049 174.941 174.900 -0.013 0.000 0.990 284 G CA -0.272 44.829 45.100 0.002 0.000 0.627 284 G HN 0.522 nan 8.290 nan 0.000 0.522 285 E N 1.369 121.574 120.200 0.009 0.000 2.222 285 E HA 0.519 4.869 4.350 -0.000 0.000 0.272 285 E C -2.494 173.873 176.600 -0.388 0.000 0.982 285 E CA -1.926 54.451 56.400 -0.039 0.000 0.842 285 E CB 1.893 31.720 29.700 0.212 0.000 1.144 285 E HN 0.252 nan 8.360 nan 0.000 0.397 286 P HA 0.138 nan 4.420 nan 0.000 0.285 286 P C 0.015 177.222 177.300 -0.156 0.000 1.259 286 P CA -0.284 62.542 63.100 -0.457 0.000 0.794 286 P CB 0.686 31.991 31.700 -0.659 0.000 0.940 287 N N 1.723 120.409 118.700 -0.024 0.000 2.184 287 N HA -0.060 4.680 4.740 -0.000 0.000 0.206 287 N C 0.357 175.887 175.510 0.033 0.000 1.151 287 N CA -0.260 52.791 53.050 0.001 0.000 0.878 287 N CB -0.921 37.573 38.487 0.012 0.000 1.014 287 N HN 0.229 nan 8.380 nan 0.000 0.512 288 N N 0.697 119.441 118.700 0.073 0.000 2.705 288 N HA -0.212 4.528 4.740 -0.000 0.000 0.255 288 N C -0.616 174.920 175.510 0.045 0.000 1.008 288 N CA 0.731 53.828 53.050 0.079 0.000 0.742 288 N CB -1.476 37.058 38.487 0.078 0.000 0.906 288 N HN 0.615 nan 8.380 nan 0.000 0.541 289 A N 0.427 123.274 122.820 0.045 0.000 2.548 289 A HA 0.471 4.791 4.320 -0.000 0.000 0.247 289 A C 1.757 179.351 177.584 0.017 0.000 1.067 289 A CA 0.783 52.840 52.037 0.033 0.000 0.757 289 A CB -0.387 18.638 19.000 0.042 0.000 0.996 289 A HN 1.617 nan 8.150 nan 0.000 0.504 290 G N 2.479 111.288 108.800 0.015 0.000 2.203 290 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 290 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 290 G C 0.401 175.305 174.900 0.007 0.000 1.012 290 G CA 0.568 45.673 45.100 0.009 0.000 0.749 290 G HN 1.522 nan 8.290 nan 0.000 0.512 291 N N -0.827 117.883 118.700 0.017 0.000 2.708 291 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 291 N C 0.360 175.891 175.510 0.034 0.000 1.097 291 N CA 1.558 54.636 53.050 0.046 0.000 0.710 291 N CB -1.290 37.225 38.487 0.046 0.000 1.032 291 N HN 0.902 nan 8.380 nan 0.000 0.551 292 N N -0.129 118.500 118.700 -0.117 0.000 2.390 292 N HA 0.021 4.761 4.740 -0.000 0.000 0.259 292 N C -1.239 173.914 175.510 -0.596 0.000 1.395 292 N CA -0.017 52.809 53.050 -0.373 0.000 0.852 292 N CB 0.577 38.982 38.487 -0.137 0.000 1.371 292 N HN 0.191 nan 8.380 nan 0.000 0.491 293 E N 0.910 120.820 120.200 -0.482 0.000 2.173 293 E HA 0.166 4.516 4.350 -0.000 0.000 0.249 293 E C -0.615 175.962 176.600 -0.038 0.000 0.923 293 E CA -0.436 55.869 56.400 -0.158 0.000 0.754 293 E CB 0.543 30.296 29.700 0.087 0.000 1.177 293 E HN 0.318 nan 8.360 nan 0.000 0.430 294 H N 0.013 119.107 119.070 0.040 0.000 2.674 294 H HA 0.250 4.806 4.556 0.000 0.000 0.274 294 H C -0.051 175.151 175.328 -0.210 0.000 1.121 294 H CA -0.420 55.509 56.048 -0.199 0.000 1.132 294 H CB 0.213 29.805 29.762 -0.284 0.000 1.606 294 H HN 0.285 nan 8.280 nan 0.000 0.558 295 c N -0.066 118.633 118.600 0.166 0.000 2.971 295 c HA 0.827 5.397 4.570 -0.000 0.000 0.310 295 c C 0.899 175.301 174.090 0.520 0.000 1.285 295 c CA -0.767 55.593 56.329 0.052 0.000 1.593 295 c CB 1.956 44.106 42.510 -0.600 0.000 2.076 295 c HN 0.598 nan 8.230 nan 0.000 0.472 296 G N 1.557 110.613 108.800 0.427 0.000 2.495 296 G HA2 0.678 4.638 3.960 -0.000 0.000 0.318 296 G HA3 0.678 4.638 3.960 -0.000 0.000 0.318 296 G C -1.289 173.848 174.900 0.394 0.000 1.257 296 G CA -0.346 44.915 45.100 0.267 0.000 0.962 296 G HN 0.894 nan 8.290 nan 0.000 0.483 297 N N -0.009 118.772 118.700 0.136 0.000 2.380 297 N HA 0.530 5.270 4.740 -0.000 0.000 0.290 297 N C -0.959 174.530 175.510 -0.035 0.000 1.236 297 N CA -1.043 52.010 53.050 0.005 0.000 0.780 297 N CB 1.590 39.796 38.487 -0.468 0.000 1.438 297 N HN 0.345 nan 8.380 nan 0.000 0.491 298 I N 0.624 121.212 120.570 0.031 0.000 2.325 298 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 298 I C 1.059 177.206 176.117 0.050 0.000 1.019 298 I CA -0.233 61.149 61.300 0.137 0.000 1.302 298 I CB 1.297 39.414 38.000 0.195 0.000 1.401 298 I HN 0.801 nan 8.210 nan 0.000 0.485 299 K N 5.296 125.722 120.400 0.043 0.000 2.410 299 K HA 0.344 4.664 4.320 -0.000 0.000 0.204 299 K C 0.565 177.167 176.600 0.003 0.000 1.268 299 K CA 0.040 56.313 56.287 -0.024 0.000 0.896 299 K CB 0.596 33.064 32.500 -0.052 0.000 1.401 299 K HN 0.621 nan 8.250 nan 0.000 0.479 300 A N 2.582 125.403 122.820 0.000 0.000 2.316 300 A HA 0.379 4.699 4.320 -0.000 0.000 0.284 300 A C -2.358 175.174 177.584 -0.088 0.000 1.115 300 A CA -1.431 50.583 52.037 -0.040 0.000 0.812 300 A CB 0.230 19.197 19.000 -0.056 0.000 1.064 300 A HN 0.262 nan 8.150 nan 0.000 0.489 301 P HA 0.151 nan 4.420 nan 0.000 0.226 301 P C -0.456 176.587 177.300 -0.429 0.000 1.783 301 P CA 0.455 63.498 63.100 -0.095 0.000 0.980 301 P CB -0.063 31.641 31.700 0.007 0.000 1.967 302 S N 0.330 115.494 115.700 -0.893 0.000 2.587 302 S HA 0.278 4.748 4.470 -0.000 0.000 0.269 302 S C 0.783 174.766 174.600 -1.029 0.000 1.154 302 S CA -0.705 56.919 58.200 -0.960 0.000 0.824 302 S CB 0.634 63.605 63.200 -0.381 0.000 1.118 302 S HN 0.036 nan 8.310 nan 0.000 0.462 303 L N 1.408 122.286 121.223 -0.575 0.000 2.127 303 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 303 L C 1.013 177.807 176.870 -0.125 0.000 1.089 303 L CA 1.219 55.965 54.840 -0.157 0.000 0.757 303 L CB -0.197 41.898 42.059 0.060 0.000 0.899 303 L HN 0.677 nan 8.230 nan 0.000 0.434 304 Q N -0.585 119.116 119.800 -0.165 0.000 2.553 304 Q HA 0.222 4.562 4.340 -0.000 0.000 0.221 304 Q C 0.533 176.449 176.000 -0.141 0.000 1.219 304 Q CA 0.065 55.789 55.803 -0.132 0.000 0.955 304 Q CB 0.955 29.648 28.738 -0.075 0.000 1.399 304 Q HN 0.298 nan 8.270 nan 0.000 0.551 305 A N 2.261 124.981 122.820 -0.167 0.000 2.226 305 A HA 0.127 4.447 4.320 -0.000 0.000 0.207 305 A C -0.355 177.315 177.584 0.143 0.000 1.293 305 A CA -0.295 51.716 52.037 -0.043 0.000 0.968 305 A CB 0.527 19.515 19.000 -0.019 0.000 1.044 305 A HN 0.518 nan 8.150 nan 0.000 0.493 306 W N 0.841 122.094 121.300 -0.079 0.000 2.261 306 W HA 0.589 5.249 4.660 -0.000 0.000 0.323 306 W C 0.077 176.636 176.519 0.065 0.000 1.243 306 W CA -0.998 56.253 57.345 -0.157 0.000 1.210 306 W CB -0.042 29.033 29.460 -0.642 0.000 1.149 306 W HN 0.307 nan 8.180 nan 0.000 0.562 307 N N 1.878 120.752 118.700 0.289 0.000 2.240 307 N HA 0.199 4.939 4.740 -0.000 0.000 0.302 307 N C -1.374 174.335 175.510 0.332 0.000 1.106 307 N CA -0.550 52.690 53.050 0.317 0.000 0.778 307 N CB 1.348 39.914 38.487 0.133 0.000 1.431 307 N HN 0.316 nan 8.380 nan 0.000 0.479 308 D N 1.413 122.051 120.400 0.397 0.000 2.256 308 D HA 0.590 5.230 4.640 -0.000 0.000 0.250 308 D C -0.847 175.632 176.300 0.298 0.000 1.093 308 D CA -0.541 53.694 54.000 0.391 0.000 0.882 308 D CB 1.413 42.502 40.800 0.480 0.000 1.185 308 D HN 0.564 nan 8.370 nan 0.000 0.437 309 A N 2.290 125.329 122.820 0.364 0.000 2.594 309 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 309 A C -2.975 174.851 177.584 0.403 0.000 1.105 309 A CA -1.646 50.595 52.037 0.339 0.000 0.694 309 A CB 1.393 20.575 19.000 0.304 0.000 1.291 309 A HN 0.424 nan 8.150 nan 0.000 0.410 310 P HA 0.223 nan 4.420 nan 0.000 0.267 310 P C 0.559 178.094 177.300 0.392 0.000 1.205 310 P CA -0.215 63.014 63.100 0.216 0.000 0.765 310 P CB 0.403 32.186 31.700 0.139 0.000 0.828 311 c N 1.305 120.007 118.600 0.169 0.000 2.419 311 c HA -0.082 4.488 4.570 -0.000 0.000 0.283 311 c C 1.592 175.801 174.090 0.199 0.000 1.373 311 c CA 0.930 57.296 56.329 0.062 0.000 1.781 311 c CB -1.225 41.223 42.510 -0.104 0.000 1.886 311 c HN 0.597 nan 8.230 nan 0.000 0.520 312 D N 0.375 120.897 120.400 0.203 0.000 2.328 312 D HA 0.050 4.690 4.640 -0.000 0.000 0.221 312 D C 0.747 177.177 176.300 0.217 0.000 1.072 312 D CA 0.396 54.506 54.000 0.184 0.000 0.850 312 D CB 0.010 40.875 40.800 0.109 0.000 0.922 312 D HN 0.560 nan 8.370 nan 0.000 0.516 313 K N 1.124 121.724 120.400 0.333 0.000 2.154 313 K HA 0.203 4.523 4.320 -0.000 0.000 0.264 313 K C 0.032 176.773 176.600 0.235 0.000 1.008 313 K CA -0.280 56.124 56.287 0.194 0.000 0.937 313 K CB 0.911 33.495 32.500 0.140 0.000 1.002 313 K HN -0.061 nan 8.250 nan 0.000 0.469 314 T N 0.021 114.495 114.554 -0.133 0.000 2.795 314 T HA 0.591 4.941 4.350 -0.000 0.000 0.282 314 T C -0.538 173.846 174.700 -0.528 0.000 0.980 314 T CA -0.648 61.422 62.100 -0.050 0.000 1.012 314 T CB 0.293 69.151 68.868 -0.017 0.000 0.936 314 T HN 0.309 nan 8.240 nan 0.000 0.457 315 F N 0.479 120.468 119.950 0.066 0.000 2.643 315 F HA 0.541 5.068 4.527 -0.000 0.000 0.314 315 F C 0.082 175.892 175.800 0.016 0.000 1.096 315 F CA -1.557 56.329 58.000 -0.189 0.000 0.953 315 F CB 1.437 40.033 39.000 -0.674 0.000 1.345 315 F HN 0.505 nan 8.300 nan 0.000 0.468 316 L N 1.444 122.703 121.223 0.060 0.000 2.472 316 L HA 0.223 4.563 4.340 -0.000 0.000 0.273 316 L C -0.576 176.447 176.870 0.256 0.000 1.254 316 L CA 0.243 55.055 54.840 -0.046 0.000 0.823 316 L CB 0.055 41.797 42.059 -0.528 0.000 1.096 316 L HN 0.614 nan 8.230 nan 0.000 0.521 317 F N -1.237 118.886 119.950 0.288 0.000 2.662 317 F HA 0.738 5.265 4.527 0.000 0.000 0.312 317 F C -1.088 174.838 175.800 0.209 0.000 1.113 317 F CA -1.244 56.956 58.000 0.333 0.000 0.951 317 F CB 1.109 40.268 39.000 0.265 0.000 1.344 317 F HN 0.043 nan 8.300 nan 0.000 0.462 318 I N 2.320 123.040 120.570 0.251 0.000 2.418 318 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 318 I C -0.925 175.272 176.117 0.134 0.000 1.008 318 I CA -0.577 60.648 61.300 -0.124 0.000 1.104 318 I CB 1.592 39.303 38.000 -0.482 0.000 1.264 318 I HN 0.715 nan 8.210 nan 0.000 0.438 319 c N 4.887 123.607 118.600 0.200 0.000 2.364 319 c HA 0.512 5.082 4.570 -0.000 0.000 0.356 319 c C 0.256 174.512 174.090 0.277 0.000 1.201 319 c CA -0.650 55.851 56.329 0.287 0.000 2.227 319 c CB 1.084 43.836 42.510 0.402 0.000 2.387 319 c HN 0.693 nan 8.230 nan 0.000 0.546 320 K N 1.948 122.481 120.400 0.222 0.000 2.426 320 K HA 0.579 4.899 4.320 -0.000 0.000 0.254 320 K C -0.896 175.763 176.600 0.097 0.000 0.936 320 K CA -0.413 55.883 56.287 0.014 0.000 0.801 320 K CB 1.041 33.447 32.500 -0.157 0.000 1.139 320 K HN 0.844 nan 8.250 nan 0.000 0.424 321 R N 5.405 125.954 120.500 0.083 0.000 2.476 321 R HA 0.431 4.771 4.340 -0.000 0.000 0.305 321 R C -2.609 173.717 176.300 0.044 0.000 0.965 321 R CA -1.884 54.225 56.100 0.015 0.000 0.867 321 R CB 1.567 31.741 30.300 -0.211 0.000 1.176 321 R HN 0.419 nan 8.270 nan 0.000 0.447 322 P HA -0.045 nan 4.420 nan 0.000 0.271 322 P C -1.487 175.919 177.300 0.177 0.000 1.218 322 P CA -0.037 63.104 63.100 0.068 0.000 0.780 322 P CB 0.437 32.152 31.700 0.024 0.000 0.901 323 Y N 3.842 124.211 120.300 0.115 0.000 2.326 323 Y HA 0.369 4.920 4.550 0.000 0.000 0.337 323 Y C -0.278 175.670 175.900 0.079 0.000 1.023 323 Y CA -0.895 57.308 58.100 0.172 0.000 1.143 323 Y CB 0.817 39.426 38.460 0.248 0.000 1.183 323 Y HN 0.199 nan 8.280 nan 0.000 0.485 324 V N 6.596 126.166 119.914 -0.574 0.000 2.266 324 V HA 0.553 4.673 4.120 -0.000 0.000 0.271 324 V C -2.271 173.396 176.094 -0.711 0.000 1.032 324 V CA -1.796 60.206 62.300 -0.498 0.000 0.806 324 V CB -0.289 31.394 31.823 -0.233 0.000 1.052 324 V HN 0.735 nan 8.190 nan 0.000 0.449 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.831 63.100 -0.448 0.000 0.800 325 P CB 0.000 31.607 31.700 -0.156 0.000 0.726