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 3p7g_1_C DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGXEGDWSWV DDTPFNKVQS VRFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVPSX XXXW 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 198 G C 0.000 174.997 174.900 0.161 0.000 0.946 198 G CA 0.000 45.205 45.100 0.175 0.000 0.502 199 W N 1.615 123.082 121.300 0.278 0.000 2.469 199 W HA 0.703 5.358 4.660 -0.008 0.000 0.320 199 W C 0.299 177.119 176.519 0.502 0.000 1.086 199 W CA -0.730 56.855 57.345 0.399 0.000 1.211 199 W CB 1.386 31.000 29.460 0.256 0.000 1.298 199 W HN -0.189 nan 8.180 nan 0.000 0.525 200 K N 2.384 123.262 120.400 0.796 0.000 2.164 200 K HA 0.347 4.661 4.320 -0.009 0.000 0.258 200 K C -1.457 175.601 176.600 0.763 0.000 0.951 200 K CA -1.192 55.505 56.287 0.683 0.000 0.844 200 K CB 1.993 34.826 32.500 0.556 0.000 1.099 200 K HN 0.390 nan 8.250 nan 0.000 0.435 201 Y N 2.965 123.464 120.300 0.333 0.000 2.331 201 Y HA 0.455 4.998 4.550 -0.011 0.000 0.338 201 Y C -1.525 174.345 175.900 -0.049 0.000 0.992 201 Y CA -1.218 56.821 58.100 -0.102 0.000 1.121 201 Y CB 0.694 38.902 38.460 -0.419 0.000 1.184 201 Y HN 0.541 nan 8.280 nan 0.000 0.469 202 F N 6.505 125.823 119.950 -1.053 0.000 2.653 202 F HA 0.362 4.885 4.527 -0.006 0.000 0.327 202 F C -0.652 174.617 175.800 -0.885 0.000 1.195 202 F CA -1.248 56.127 58.000 -1.042 0.000 0.993 202 F CB 1.018 39.067 39.000 -1.584 0.000 1.259 202 F HN 0.632 nan 8.300 nan 0.000 0.478 203 K N 4.992 124.580 120.400 -1.353 0.000 3.451 203 K HA -0.183 4.131 4.320 -0.009 0.000 0.273 203 K C 0.836 177.125 176.600 -0.518 0.000 0.944 203 K CA 0.954 56.691 56.287 -0.916 0.000 0.734 203 K CB -1.636 30.210 32.500 -1.090 0.000 1.437 203 K HN 1.530 nan 8.250 nan 0.000 0.454 204 G N -0.529 108.016 108.800 -0.425 0.000 2.179 204 G HA2 -0.288 3.666 3.960 -0.009 0.000 0.260 204 G HA3 -0.288 3.666 3.960 -0.009 0.000 0.260 204 G C -0.172 174.723 174.900 -0.007 0.000 0.977 204 G CA 0.309 45.394 45.100 -0.025 0.000 0.641 204 G HN 0.480 nan 8.290 nan 0.000 0.533 205 N N -0.775 117.787 118.700 -0.231 0.000 2.262 205 N HA 0.676 5.411 4.740 -0.009 0.000 0.295 205 N C -1.281 174.124 175.510 -0.175 0.000 1.161 205 N CA -0.445 52.519 53.050 -0.143 0.000 0.767 205 N CB 1.462 39.798 38.487 -0.250 0.000 1.499 205 N HN -0.011 nan 8.380 nan 0.000 0.476 206 F N 1.102 121.102 119.950 0.084 0.000 2.425 206 F HA 0.458 4.979 4.527 -0.010 0.000 0.331 206 F C -0.301 175.709 175.800 0.349 0.000 1.085 206 F CA -0.321 57.894 58.000 0.358 0.000 1.028 206 F CB 0.945 40.164 39.000 0.366 0.000 1.177 206 F HN 0.309 nan 8.300 nan 0.000 0.487 207 Y N 1.663 122.485 120.300 0.870 0.000 2.391 207 Y HA 0.353 4.897 4.550 -0.010 0.000 0.341 207 Y C -1.189 174.907 175.900 0.326 0.000 0.965 207 Y CA -1.137 57.306 58.100 0.572 0.000 1.067 207 Y CB 1.611 40.378 38.460 0.512 0.000 1.199 207 Y HN 0.473 nan 8.280 nan 0.000 0.450 208 Y N 4.001 124.155 120.300 -0.243 0.000 2.334 208 Y HA 0.520 5.064 4.550 -0.010 0.000 0.336 208 Y C -1.596 174.046 175.900 -0.430 0.000 0.960 208 Y CA -1.564 56.125 58.100 -0.685 0.000 1.164 208 Y CB 0.430 37.990 38.460 -1.501 0.000 1.155 208 Y HN 0.533 nan 8.280 nan 0.000 0.478 209 F N 5.195 124.720 119.950 -0.708 0.000 2.371 209 F HA 0.264 4.785 4.527 -0.010 0.000 0.363 209 F C 0.816 176.132 175.800 -0.807 0.000 1.122 209 F CA -0.590 57.044 58.000 -0.611 0.000 1.129 209 F CB 0.874 39.556 39.000 -0.530 0.000 1.173 209 F HN 0.552 nan 8.300 nan 0.000 0.489 210 S N 3.935 119.225 115.700 -0.682 0.000 2.584 210 S HA 0.253 4.718 4.470 -0.009 0.000 0.270 210 S C 0.669 175.032 174.600 -0.395 0.000 1.346 210 S CA -0.600 57.110 58.200 -0.817 0.000 1.018 210 S CB 0.875 63.142 63.200 -1.555 0.000 0.899 210 S HN 0.711 nan 8.310 nan 0.000 0.542 211 L N 0.589 121.627 121.223 -0.309 0.000 2.590 211 L HA 0.443 4.778 4.340 -0.009 0.000 0.227 211 L C -0.051 176.749 176.870 -0.117 0.000 1.099 211 L CA 0.196 54.937 54.840 -0.165 0.000 0.872 211 L CB -0.153 41.839 42.059 -0.112 0.000 1.088 211 L HN 0.582 nan 8.230 nan 0.000 0.479 212 I N 0.631 121.130 120.570 -0.118 0.000 2.569 212 I HA 0.367 4.532 4.170 -0.009 0.000 0.296 212 I C -2.463 173.686 176.117 0.053 0.000 1.028 212 I CA -1.964 59.321 61.300 -0.026 0.000 1.082 212 I CB 2.790 40.794 38.000 0.007 0.000 1.264 212 I HN -0.253 nan 8.210 nan 0.000 0.429 213 P HA 0.462 nan 4.420 nan 0.000 0.287 213 P C -1.515 175.918 177.300 0.221 0.000 1.270 213 P CA -0.683 62.518 63.100 0.169 0.000 0.844 213 P CB 1.735 33.468 31.700 0.055 0.000 1.068 214 K N -0.337 120.257 120.400 0.323 0.000 2.533 214 K HA 0.416 4.730 4.320 -0.009 0.000 0.272 214 K C -0.022 176.782 176.600 0.340 0.000 0.985 214 K CA -0.678 55.734 56.287 0.209 0.000 0.876 214 K CB 1.629 34.148 32.500 0.032 0.000 1.452 214 K HN 0.469 nan 8.250 nan 0.000 0.439 215 T N -2.277 112.417 114.554 0.233 0.000 2.795 215 T HA -0.042 4.302 4.350 -0.009 0.000 0.314 215 T C 0.993 175.739 174.700 0.077 0.000 1.069 215 T CA -0.174 62.102 62.100 0.294 0.000 1.071 215 T CB 0.423 69.403 68.868 0.187 0.000 0.988 215 T HN 0.786 nan 8.240 nan 0.000 0.543 216 W N 0.853 121.884 121.300 -0.447 0.000 2.335 216 W HA -0.200 4.455 4.660 -0.009 0.000 0.311 216 W C 2.129 178.427 176.519 -0.368 0.000 1.213 216 W CA 1.362 58.132 57.345 -0.959 0.000 1.274 216 W CB -0.461 28.265 29.460 -1.223 0.000 1.148 216 W HN 0.843 nan 8.180 nan 0.000 0.498 217 Y N 0.510 120.851 120.300 0.068 0.000 2.337 217 Y HA -0.066 4.479 4.550 -0.009 0.000 0.293 217 Y C 2.533 178.350 175.900 -0.138 0.000 1.123 217 Y CA 2.012 60.125 58.100 0.021 0.000 1.201 217 Y CB -0.767 37.803 38.460 0.183 0.000 1.011 217 Y HN -0.179 nan 8.280 nan 0.000 0.545 218 S N 0.192 115.759 115.700 -0.221 0.000 2.399 218 S HA -0.160 4.305 4.470 -0.009 0.000 0.231 218 S C 2.260 176.605 174.600 -0.425 0.000 1.022 218 S CA 0.927 58.961 58.200 -0.278 0.000 0.983 218 S CB -0.639 62.508 63.200 -0.088 0.000 0.803 218 S HN 0.615 nan 8.310 nan 0.000 0.480 219 A N 1.567 124.043 122.820 -0.572 0.000 1.877 219 A HA -0.149 4.165 4.320 -0.009 0.000 0.216 219 A C 2.027 179.140 177.584 -0.785 0.000 1.186 219 A CA 1.933 53.334 52.037 -1.060 0.000 0.620 219 A CB -0.703 17.677 19.000 -1.033 0.000 0.822 219 A HN 0.468 nan 8.150 nan 0.000 0.443 220 E N 0.222 119.966 120.200 -0.760 0.000 2.085 220 E HA -0.228 4.116 4.350 -0.009 0.000 0.194 220 E C 2.092 178.428 176.600 -0.439 0.000 0.994 220 E CA 1.974 58.014 56.400 -0.600 0.000 0.801 220 E CB -0.388 28.867 29.700 -0.741 0.000 0.743 220 E HN 0.714 nan 8.360 nan 0.000 0.453 221 Q N -1.043 118.417 119.800 -0.567 0.000 2.124 221 Q HA -0.141 4.194 4.340 -0.009 0.000 0.202 221 Q C 2.062 177.926 176.000 -0.227 0.000 0.977 221 Q CA 1.392 56.950 55.803 -0.408 0.000 0.850 221 Q CB -0.296 28.179 28.738 -0.438 0.000 0.901 221 Q HN 0.394 nan 8.270 nan 0.000 0.429 222 F N 0.606 120.357 119.950 -0.331 0.000 2.102 222 F HA -0.274 4.247 4.527 -0.009 0.000 0.298 222 F C 2.182 177.908 175.800 -0.124 0.000 1.105 222 F CA 1.239 59.124 58.000 -0.191 0.000 1.239 222 F CB -0.283 38.615 39.000 -0.169 0.000 0.991 222 F HN 0.070 nan 8.300 nan 0.000 0.474 223 c N -0.351 118.290 118.600 0.068 0.000 2.413 223 c HA -0.170 4.394 4.570 -0.009 0.000 0.276 223 c C 2.821 176.829 174.090 -0.137 0.000 1.236 223 c CA 1.084 57.445 56.329 0.052 0.000 1.735 223 c CB -1.297 41.262 42.510 0.083 0.000 2.031 223 c HN 0.423 nan 8.230 nan 0.000 0.474 224 V N 2.042 121.831 119.914 -0.208 0.000 2.392 224 V HA -0.211 3.904 4.120 -0.009 0.000 0.249 224 V C 2.647 178.606 176.094 -0.226 0.000 1.059 224 V CA 2.488 64.640 62.300 -0.247 0.000 1.051 224 V CB -0.915 30.790 31.823 -0.197 0.000 0.658 224 V HN 0.798 nan 8.190 nan 0.000 0.455 225 S N 0.175 115.718 115.700 -0.262 0.000 2.442 225 S HA -0.142 4.322 4.470 -0.009 0.000 0.236 225 S C 1.597 176.023 174.600 -0.291 0.000 1.007 225 S CA 0.813 58.847 58.200 -0.276 0.000 0.965 225 S CB -0.216 62.782 63.200 -0.336 0.000 0.773 225 S HN 0.499 nan 8.310 nan 0.000 0.504 226 R N 1.605 121.924 120.500 -0.302 0.000 2.609 226 R HA 0.315 4.649 4.340 -0.009 0.000 0.326 226 R C -0.227 175.970 176.300 -0.173 0.000 1.090 226 R CA -0.193 55.779 56.100 -0.213 0.000 1.072 226 R CB -1.103 29.134 30.300 -0.105 0.000 1.330 226 R HN 0.427 nan 8.270 nan 0.000 0.572 227 N N 0.776 119.364 118.700 -0.186 0.000 2.740 227 N HA -0.179 4.555 4.740 -0.009 0.000 0.248 227 N C -0.362 175.044 175.510 -0.174 0.000 1.062 227 N CA 1.408 54.349 53.050 -0.182 0.000 0.704 227 N CB -1.173 37.212 38.487 -0.170 0.000 0.968 227 N HN 0.527 nan 8.380 nan 0.000 0.547 228 S N -1.640 113.956 115.700 -0.173 0.000 2.840 228 S HA 0.733 5.197 4.470 -0.009 0.000 0.307 228 S C -0.916 173.533 174.600 -0.252 0.000 1.180 228 S CA -0.814 57.337 58.200 -0.081 0.000 0.846 228 S CB 3.244 66.566 63.200 0.203 0.000 1.233 228 S HN 0.213 nan 8.310 nan 0.000 0.548 229 H N -0.645 118.479 119.070 0.090 0.000 2.980 229 H HA 0.458 5.008 4.556 -0.010 0.000 0.367 229 H C -0.804 174.566 175.328 0.071 0.000 1.206 229 H CA -0.685 55.394 56.048 0.052 0.000 1.126 229 H CB 1.327 31.128 29.762 0.064 0.000 1.838 229 H HN 0.578 nan 8.280 nan 0.000 0.552 230 L N 1.351 122.667 121.223 0.155 0.000 2.559 230 L HA -0.051 4.284 4.340 -0.009 0.000 0.282 230 L C 1.264 178.249 176.870 0.191 0.000 1.232 230 L CA 0.663 55.576 54.840 0.121 0.000 0.885 230 L CB 0.139 42.162 42.059 -0.060 0.000 1.131 230 L HN 0.498 nan 8.230 nan 0.000 0.498 231 T N 2.356 117.014 114.554 0.172 0.000 2.930 231 T HA 0.150 4.495 4.350 -0.009 0.000 0.306 231 T C 0.452 175.163 174.700 0.018 0.000 1.045 231 T CA -0.648 61.524 62.100 0.120 0.000 1.134 231 T CB 0.376 69.347 68.868 0.173 0.000 0.961 231 T HN 0.759 nan 8.240 nan 0.000 0.545 232 S N 3.054 118.620 115.700 -0.222 0.000 2.645 232 S HA 0.655 5.120 4.470 -0.009 0.000 0.266 232 S C -0.529 173.606 174.600 -0.775 0.000 1.258 232 S CA -0.846 56.778 58.200 -0.959 0.000 0.990 232 S CB 1.213 63.815 63.200 -0.997 0.000 0.967 232 S HN 0.570 nan 8.310 nan 0.000 0.556 233 V N 1.258 120.511 119.914 -1.101 0.000 2.567 233 V HA 0.539 4.654 4.120 -0.009 0.000 0.298 233 V C 0.304 176.314 176.094 -0.140 0.000 1.047 233 V CA -0.174 61.939 62.300 -0.311 0.000 0.880 233 V CB 1.557 33.424 31.823 0.073 0.000 1.009 233 V HN 1.208 nan 8.190 nan 0.000 0.429 234 T N -1.141 113.382 114.554 -0.051 0.000 3.262 234 T HA 0.341 4.686 4.350 -0.009 0.000 0.300 234 T C 0.173 174.968 174.700 0.158 0.000 0.959 234 T CA 0.322 62.473 62.100 0.085 0.000 0.936 234 T CB 0.255 69.129 68.868 0.010 0.000 1.169 234 T HN 0.859 nan 8.240 nan 0.000 0.532 235 S N -0.404 115.379 115.700 0.139 0.000 2.550 235 S HA 0.486 4.951 4.470 -0.009 0.000 0.270 235 S C 0.401 175.122 174.600 0.202 0.000 1.145 235 S CA -0.876 57.446 58.200 0.203 0.000 0.852 235 S CB 1.940 65.225 63.200 0.142 0.000 1.119 235 S HN 0.060 nan 8.310 nan 0.000 0.465 236 E N 1.386 121.781 120.200 0.325 0.000 2.097 236 E HA -0.192 4.153 4.350 -0.009 0.000 0.196 236 E C 2.077 178.755 176.600 0.129 0.000 1.000 236 E CA 1.843 58.412 56.400 0.282 0.000 0.804 236 E CB -0.240 29.613 29.700 0.255 0.000 0.740 236 E HN 0.821 nan 8.360 nan 0.000 0.454 237 S N 0.644 116.426 115.700 0.136 0.000 2.399 237 S HA -0.216 4.248 4.470 -0.009 0.000 0.231 237 S C 1.995 176.653 174.600 0.096 0.000 1.022 237 S CA 1.356 59.646 58.200 0.150 0.000 0.983 237 S CB -0.108 63.238 63.200 0.244 0.000 0.803 237 S HN 0.274 nan 8.310 nan 0.000 0.480 238 E N 0.859 121.128 120.200 0.115 0.000 2.072 238 E HA -0.194 4.151 4.350 -0.009 0.000 0.190 238 E C 2.290 178.808 176.600 -0.136 0.000 0.982 238 E CA 1.021 57.418 56.400 -0.005 0.000 0.803 238 E CB -0.224 29.551 29.700 0.125 0.000 0.755 238 E HN 0.616 nan 8.360 nan 0.000 0.453 239 Q N 1.246 120.946 119.800 -0.167 0.000 2.096 239 Q HA -0.243 4.091 4.340 -0.009 0.000 0.204 239 Q C 1.891 177.833 176.000 -0.098 0.000 0.982 239 Q CA 2.217 57.902 55.803 -0.196 0.000 0.850 239 Q CB -0.148 28.306 28.738 -0.474 0.000 0.901 239 Q HN 0.388 nan 8.270 nan 0.000 0.422 240 E N -1.070 119.049 120.200 -0.134 0.000 2.051 240 E HA -0.214 4.131 4.350 -0.009 0.000 0.192 240 E C 1.773 178.020 176.600 -0.588 0.000 0.991 240 E CA 1.142 57.304 56.400 -0.397 0.000 0.799 240 E CB -0.407 29.173 29.700 -0.200 0.000 0.748 240 E HN 0.487 nan 8.360 nan 0.000 0.449 241 F N 1.578 121.148 119.950 -0.634 0.000 2.095 241 F HA -0.211 4.312 4.527 -0.007 0.000 0.298 241 F C 1.881 177.326 175.800 -0.593 0.000 1.104 241 F CA 1.616 59.144 58.000 -0.786 0.000 1.232 241 F CB -0.323 37.780 39.000 -1.494 0.000 0.987 241 F HN 0.014 nan 8.300 nan 0.000 0.475 242 L N -0.460 120.414 121.223 -0.582 0.000 1.994 242 L HA -0.254 4.081 4.340 -0.009 0.000 0.208 242 L C 2.671 179.382 176.870 -0.266 0.000 1.071 242 L CA 2.021 56.630 54.840 -0.383 0.000 0.745 242 L CB -1.395 40.586 42.059 -0.131 0.000 0.892 242 L HN 0.454 nan 8.230 nan 0.000 0.431 243 Y N 0.058 120.236 120.300 -0.203 0.000 2.263 243 Y HA -0.091 4.453 4.550 -0.009 0.000 0.292 243 Y C 2.300 178.086 175.900 -0.190 0.000 1.130 243 Y CA 0.678 58.697 58.100 -0.135 0.000 1.179 243 Y CB -0.741 37.674 38.460 -0.076 0.000 0.998 243 Y HN -0.060 nan 8.280 nan 0.000 0.532 244 K N 0.186 120.166 120.400 -0.699 0.000 2.057 244 K HA -0.106 4.208 4.320 -0.009 0.000 0.207 244 K C 1.998 178.327 176.600 -0.453 0.000 1.049 244 K CA 2.023 57.994 56.287 -0.527 0.000 0.931 244 K CB -0.335 31.796 32.500 -0.615 0.000 0.714 244 K HN 0.370 nan 8.250 nan 0.000 0.440 245 T N 0.923 115.067 114.554 -0.683 0.000 2.821 245 T HA -0.096 4.248 4.350 -0.009 0.000 0.267 245 T C 1.915 176.185 174.700 -0.717 0.000 1.046 245 T CA 1.190 62.759 62.100 -0.885 0.000 1.139 245 T CB -0.167 67.775 68.868 -1.543 0.000 0.871 245 T HN 0.296 nan 8.240 nan 0.000 0.454 246 A N 0.803 123.377 122.820 -0.409 0.000 2.070 246 A HA 0.335 4.650 4.320 -0.009 0.000 0.220 246 A C 2.109 179.724 177.584 0.052 0.000 1.159 246 A CA 1.300 53.288 52.037 -0.082 0.000 0.656 246 A CB -1.169 17.910 19.000 0.132 0.000 0.800 246 A HN 0.826 nan 8.150 nan 0.000 0.453 247 G N -2.333 106.440 108.800 -0.045 0.000 2.225 247 G HA2 0.125 4.079 3.960 -0.009 0.000 0.267 247 G HA3 0.125 4.079 3.960 -0.009 0.000 0.267 247 G C 1.493 176.409 174.900 0.027 0.000 1.024 247 G CA 0.947 46.031 45.100 -0.027 0.000 0.784 247 G HN 2.119 nan 8.290 nan 0.000 0.507 248 G N -2.056 106.783 108.800 0.065 0.000 2.179 248 G HA2 -0.219 3.736 3.960 -0.009 0.000 0.260 248 G HA3 -0.219 3.736 3.960 -0.009 0.000 0.260 248 G C 0.450 175.374 174.900 0.039 0.000 0.977 248 G CA 0.637 45.764 45.100 0.045 0.000 0.641 248 G HN 1.315 nan 8.290 nan 0.000 0.533 249 L N 0.487 121.757 121.223 0.078 0.000 2.399 249 L HA 0.616 4.950 4.340 -0.009 0.000 0.265 249 L C 1.004 177.860 176.870 -0.023 0.000 1.089 249 L CA -1.126 53.708 54.840 -0.010 0.000 0.802 249 L CB 1.208 43.223 42.059 -0.074 0.000 1.180 249 L HN 0.017 nan 8.230 nan 0.000 0.454 250 I N 1.282 121.732 120.570 -0.200 0.000 2.395 250 I HA 0.207 4.371 4.170 -0.009 0.000 0.289 250 I C -1.023 174.834 176.117 -0.434 0.000 1.023 250 I CA -0.106 61.025 61.300 -0.282 0.000 1.350 250 I CB 0.519 38.249 38.000 -0.450 0.000 1.409 250 I HN 0.354 nan 8.210 nan 0.000 0.507 251 Y N 3.797 123.986 120.300 -0.186 0.000 2.391 251 Y HA 0.288 4.833 4.550 -0.008 0.000 0.341 251 Y C -0.459 175.433 175.900 -0.014 0.000 0.965 251 Y CA -0.732 57.329 58.100 -0.065 0.000 1.067 251 Y CB 1.314 39.772 38.460 -0.003 0.000 1.199 251 Y HN 0.493 nan 8.280 nan 0.000 0.450 252 W N 5.677 127.128 121.300 0.251 0.000 2.293 252 W HA 0.307 4.961 4.660 -0.010 0.000 0.342 252 W C 0.273 176.930 176.519 0.229 0.000 1.274 252 W CA -0.202 57.308 57.345 0.275 0.000 1.290 252 W CB 0.310 29.962 29.460 0.319 0.000 1.176 252 W HN 0.370 nan 8.180 nan 0.000 0.570 253 I N -0.477 120.416 120.570 0.539 0.000 3.436 253 I HA 0.756 4.921 4.170 -0.009 0.000 0.300 253 I C 1.044 177.467 176.117 0.510 0.000 1.131 253 I CA -1.316 60.205 61.300 0.368 0.000 1.001 253 I CB 1.333 39.461 38.000 0.213 0.000 1.305 253 I HN 0.469 nan 8.210 nan 0.000 0.494 254 G N 1.864 110.972 108.800 0.515 0.000 3.279 254 G HA2 0.273 4.228 3.960 -0.009 0.000 0.230 254 G HA3 0.273 4.228 3.960 -0.009 0.000 0.230 254 G C 0.283 175.626 174.900 0.739 0.000 1.230 254 G CA -0.218 45.275 45.100 0.655 0.000 0.891 254 G HN 0.366 nan 8.290 nan 0.000 0.518 255 L N 1.053 122.551 121.223 0.457 0.000 2.360 255 L HA 0.480 4.814 4.340 -0.009 0.000 0.276 255 L C 0.434 177.398 176.870 0.158 0.000 1.121 255 L CA 0.079 54.919 54.840 0.001 0.000 0.845 255 L CB 1.484 43.337 42.059 -0.343 0.000 1.143 255 L HN 0.062 nan 8.230 nan 0.000 0.452 256 T N 2.869 117.461 114.554 0.064 0.000 2.840 256 T HA 0.317 4.662 4.350 -0.009 0.000 0.317 256 T C -0.878 173.572 174.700 -0.416 0.000 1.401 256 T CA -0.854 61.087 62.100 -0.265 0.000 1.028 256 T CB 1.322 69.739 68.868 -0.751 0.000 1.317 256 T HN 0.450 nan 8.240 nan 0.000 0.495 257 K N 1.283 121.261 120.400 -0.704 0.000 2.202 257 K HA 0.744 5.059 4.320 -0.009 0.000 0.264 257 K C -0.470 175.853 176.600 -0.462 0.000 1.010 257 K CA -0.642 55.179 56.287 -0.778 0.000 0.940 257 K CB 1.130 33.085 32.500 -0.908 0.000 0.983 257 K HN 0.676 nan 8.250 nan 0.000 0.475 258 A N 0.797 123.380 122.820 -0.395 0.000 2.574 258 A HA 0.734 5.048 4.320 -0.009 0.000 0.297 258 A C -0.333 177.122 177.584 -0.215 0.000 1.062 258 A CA -0.081 51.809 52.037 -0.246 0.000 0.686 258 A CB 1.502 20.409 19.000 -0.156 0.000 1.285 258 A HN 0.837 nan 8.150 nan 0.000 0.403 262 G N 2.554 111.219 108.800 -0.226 0.000 2.221 262 G HA2 -0.241 3.713 3.960 -0.009 0.000 0.265 262 G HA3 -0.241 3.713 3.960 -0.009 0.000 0.265 262 G C -0.289 174.358 174.900 -0.422 0.000 1.041 262 G CA 0.599 45.486 45.100 -0.354 0.000 0.807 262 G HN 0.091 nan 8.290 nan 0.000 0.502 263 D N -0.660 119.560 120.400 -0.300 0.000 2.399 263 D HA 0.305 4.939 4.640 -0.009 0.000 0.241 263 D C 0.953 176.971 176.300 -0.469 0.000 1.133 263 D CA 0.059 53.912 54.000 -0.245 0.000 0.890 263 D CB 0.476 41.225 40.800 -0.086 0.000 1.201 263 D HN 0.345 nan 8.370 nan 0.000 0.432 264 W N 0.887 121.923 121.300 -0.441 0.000 2.126 264 W HA 0.269 4.923 4.660 -0.010 0.000 0.346 264 W C 0.914 176.915 176.519 -0.863 0.000 1.279 264 W CA -0.047 56.831 57.345 -0.779 0.000 1.259 264 W CB 0.582 29.314 29.460 -1.213 0.000 1.133 264 W HN 0.267 nan 8.180 nan 0.000 0.592 265 S N 0.294 115.719 115.700 -0.458 0.000 2.596 265 S HA 0.589 5.054 4.470 -0.009 0.000 0.270 265 S C -1.765 172.721 174.600 -0.190 0.000 1.155 265 S CA -1.310 56.768 58.200 -0.205 0.000 0.827 265 S CB 0.935 64.095 63.200 -0.068 0.000 1.130 265 S HN 0.455 nan 8.310 nan 0.000 0.467 266 W N 0.861 122.300 121.300 0.231 0.000 2.478 266 W HA 0.578 5.233 4.660 -0.007 0.000 0.318 266 W C 1.289 177.892 176.519 0.139 0.000 1.062 266 W CA -0.875 56.593 57.345 0.206 0.000 1.210 266 W CB 1.842 31.428 29.460 0.210 0.000 1.325 266 W HN 0.618 nan 8.180 nan 0.000 0.496 267 V N 3.084 123.257 119.914 0.431 0.000 2.759 267 V HA -0.249 3.865 4.120 -0.009 0.000 0.256 267 V C 1.618 177.668 176.094 -0.074 0.000 1.080 267 V CA 2.512 64.964 62.300 0.253 0.000 1.101 267 V CB -0.410 31.664 31.823 0.417 0.000 0.698 267 V HN 0.710 nan 8.190 nan 0.000 0.477 268 D N -1.706 118.645 120.400 -0.082 0.000 2.336 268 D HA -0.040 4.595 4.640 -0.009 0.000 0.229 268 D C 0.726 176.978 176.300 -0.079 0.000 1.061 268 D CA 0.741 54.539 54.000 -0.337 0.000 0.875 268 D CB -0.241 40.484 40.800 -0.125 0.000 0.904 268 D HN 0.519 nan 8.370 nan 0.000 0.525 269 D N -1.242 119.200 120.400 0.070 0.000 3.006 269 D HA -0.144 4.490 4.640 -0.009 0.000 0.205 269 D C -0.562 175.843 176.300 0.174 0.000 1.075 269 D CA 1.006 55.080 54.000 0.123 0.000 1.000 269 D CB -2.197 38.645 40.800 0.070 0.000 1.097 269 D HN 0.280 nan 8.370 nan 0.000 0.426 270 T N 2.335 117.007 114.554 0.196 0.000 2.905 270 T HA 0.221 4.565 4.350 -0.009 0.000 0.299 270 T C -2.203 172.733 174.700 0.393 0.000 1.024 270 T CA -0.350 61.875 62.100 0.208 0.000 1.151 270 T CB 0.916 69.815 68.868 0.052 0.000 0.987 270 T HN -0.053 nan 8.240 nan 0.000 0.535 271 P HA 0.132 nan 4.420 nan 0.000 0.268 271 P C -0.633 176.950 177.300 0.471 0.000 1.204 271 P CA -0.314 62.982 63.100 0.327 0.000 0.768 271 P CB 0.245 32.074 31.700 0.214 0.000 0.842 272 F N 3.856 124.002 119.950 0.327 0.000 2.424 272 F HA 0.285 4.807 4.527 -0.009 0.000 0.356 272 F C 0.496 176.464 175.800 0.281 0.000 1.110 272 F CA -0.400 57.792 58.000 0.321 0.000 1.161 272 F CB 0.372 39.418 39.000 0.075 0.000 1.115 272 F HN 0.161 nan 8.300 nan 0.000 0.507 273 N N 6.437 124.995 118.700 -0.236 0.000 2.527 273 N HA 0.085 4.819 4.740 -0.009 0.000 0.236 273 N C 0.741 176.108 175.510 -0.239 0.000 0.999 273 N CA -0.083 52.908 53.050 -0.097 0.000 0.935 273 N CB 1.155 39.642 38.487 0.001 0.000 1.132 273 N HN 0.872 nan 8.380 nan 0.000 0.511 274 K N 2.512 122.930 120.400 0.030 0.000 2.057 274 K HA -0.047 4.268 4.320 -0.009 0.000 0.207 274 K C 1.259 177.929 176.600 0.116 0.000 1.049 274 K CA 1.144 57.552 56.287 0.201 0.000 0.931 274 K CB 0.209 32.901 32.500 0.321 0.000 0.714 274 K HN 0.304 nan 8.250 nan 0.000 0.440 275 V N 1.206 121.160 119.914 0.068 0.000 2.379 275 V HA -0.186 3.928 4.120 -0.009 0.000 0.245 275 V C 2.188 178.274 176.094 -0.014 0.000 1.044 275 V CA 1.521 63.844 62.300 0.039 0.000 1.036 275 V CB -0.237 31.607 31.823 0.035 0.000 0.664 275 V HN 0.409 nan 8.190 nan 0.000 0.453 276 Q N -0.017 119.764 119.800 -0.031 0.000 2.435 276 Q HA -0.018 4.316 4.340 -0.009 0.000 0.207 276 Q C 2.278 178.173 176.000 -0.174 0.000 0.956 276 Q CA 1.375 57.131 55.803 -0.079 0.000 0.917 276 Q CB -0.048 28.681 28.738 -0.014 0.000 0.997 276 Q HN 0.802 nan 8.270 nan 0.000 0.497 277 S N -1.023 114.617 115.700 -0.099 0.000 2.511 277 S HA 0.003 4.467 4.470 -0.009 0.000 0.214 277 S C 1.834 176.407 174.600 -0.045 0.000 0.997 277 S CA 0.412 58.591 58.200 -0.035 0.000 0.908 277 S CB -0.295 62.979 63.200 0.124 0.000 0.803 277 S HN 0.158 nan 8.310 nan 0.000 0.504 278 V N 1.884 121.825 119.914 0.046 0.000 2.594 278 V HA -0.120 3.994 4.120 -0.009 0.000 0.253 278 V C 2.571 178.673 176.094 0.013 0.000 1.069 278 V CA 1.559 63.984 62.300 0.208 0.000 1.082 278 V CB -1.411 30.493 31.823 0.134 0.000 0.680 278 V HN 0.682 nan 8.190 nan 0.000 0.469 279 R N -0.638 119.675 120.500 -0.312 0.000 2.237 279 R HA -0.009 4.326 4.340 -0.009 0.000 0.219 279 R C 1.617 177.642 176.300 -0.458 0.000 1.080 279 R CA 1.662 57.513 56.100 -0.415 0.000 0.995 279 R CB -0.580 29.365 30.300 -0.592 0.000 0.875 279 R HN 0.476 nan 8.270 nan 0.000 0.462 280 F N -0.597 119.050 119.950 -0.505 0.000 2.749 280 F HA 0.297 4.818 4.527 -0.010 0.000 0.300 280 F C 0.184 175.350 175.800 -1.056 0.000 1.103 280 F CA -1.360 56.035 58.000 -1.008 0.000 1.342 280 F CB -0.170 37.673 39.000 -1.927 0.000 1.098 280 F HN -0.067 nan 8.300 nan 0.000 0.586 281 W N 0.808 121.920 121.300 -0.313 0.000 2.251 281 W HA 0.437 5.092 4.660 -0.009 0.000 0.329 281 W C 0.313 176.792 176.519 -0.066 0.000 1.234 281 W CA -0.771 56.529 57.345 -0.074 0.000 1.228 281 W CB 0.305 29.779 29.460 0.023 0.000 1.135 281 W HN -0.299 nan 8.180 nan 0.000 0.576 282 I N 4.547 125.275 120.570 0.263 0.000 2.710 282 I HA -0.035 4.129 4.170 -0.009 0.000 0.286 282 I C -1.683 174.515 176.117 0.134 0.000 1.181 282 I CA -1.443 59.940 61.300 0.139 0.000 1.430 282 I CB 0.131 38.210 38.000 0.131 0.000 1.367 282 I HN -0.017 nan 8.210 nan 0.000 0.577 283 P HA -0.029 nan 4.420 nan 0.000 0.261 283 P C 0.704 178.025 177.300 0.034 0.000 1.173 283 P CA 0.993 64.118 63.100 0.041 0.000 0.760 283 P CB 0.489 32.199 31.700 0.017 0.000 0.783 284 G N 1.734 110.541 108.800 0.012 0.000 2.234 284 G HA2 -0.169 3.785 3.960 -0.009 0.000 0.235 284 G HA3 -0.169 3.785 3.960 -0.009 0.000 0.235 284 G C 0.071 174.955 174.900 -0.028 0.000 0.997 284 G CA -0.342 44.755 45.100 -0.005 0.000 0.623 284 G HN 0.512 nan 8.290 nan 0.000 0.514 285 E N 1.645 121.837 120.200 -0.012 0.000 2.250 285 E HA 0.498 4.843 4.350 -0.009 0.000 0.269 285 E C -2.483 173.828 176.600 -0.481 0.000 1.018 285 E CA -1.924 54.421 56.400 -0.093 0.000 0.873 285 E CB 1.492 31.295 29.700 0.172 0.000 1.134 285 E HN 0.268 nan 8.360 nan 0.000 0.403 286 P HA 0.083 nan 4.420 nan 0.000 0.281 286 P C 0.048 177.221 177.300 -0.211 0.000 1.252 286 P CA -0.155 62.586 63.100 -0.598 0.000 0.778 286 P CB 0.587 31.800 31.700 -0.812 0.000 0.895 287 N N 2.457 121.119 118.700 -0.063 0.000 2.220 287 N HA -0.077 4.658 4.740 -0.009 0.000 0.195 287 N C 0.390 175.912 175.510 0.021 0.000 1.123 287 N CA -0.138 52.899 53.050 -0.020 0.000 0.874 287 N CB -0.896 37.590 38.487 -0.002 0.000 0.995 287 N HN 0.236 nan 8.380 nan 0.000 0.498 288 N N 0.633 119.370 118.700 0.061 0.000 2.705 288 N HA -0.202 4.532 4.740 -0.009 0.000 0.255 288 N C -0.656 174.879 175.510 0.042 0.000 1.008 288 N CA 0.725 53.820 53.050 0.075 0.000 0.742 288 N CB -1.496 37.037 38.487 0.076 0.000 0.906 288 N HN 0.611 nan 8.380 nan 0.000 0.541 289 A N 0.344 123.190 122.820 0.043 0.000 2.520 289 A HA 0.494 4.809 4.320 -0.009 0.000 0.245 289 A C 1.788 179.384 177.584 0.020 0.000 1.072 289 A CA 0.821 52.877 52.037 0.032 0.000 0.761 289 A CB -0.301 18.724 19.000 0.042 0.000 1.004 289 A HN 1.625 nan 8.150 nan 0.000 0.499 290 G N 1.981 110.790 108.800 0.016 0.000 2.168 290 G HA2 -0.340 3.614 3.960 -0.009 0.000 0.263 290 G HA3 -0.340 3.614 3.960 -0.009 0.000 0.263 290 G C 0.579 175.481 174.900 0.002 0.000 0.977 290 G CA 1.087 46.192 45.100 0.009 0.000 0.659 290 G HN 2.412 nan 8.290 nan 0.000 0.533 291 N N -1.231 117.474 118.700 0.009 0.000 2.714 291 N HA -0.229 4.505 4.740 -0.009 0.000 0.250 291 N C 0.318 175.824 175.510 -0.006 0.000 1.117 291 N CA 1.843 54.909 53.050 0.027 0.000 0.719 291 N CB -1.126 37.382 38.487 0.034 0.000 1.081 291 N HN 0.800 nan 8.380 nan 0.000 0.557 292 N N -0.036 118.577 118.700 -0.145 0.000 2.471 292 N HA 0.155 4.889 4.740 -0.009 0.000 0.270 292 N C -1.723 173.442 175.510 -0.575 0.000 1.490 292 N CA -0.172 52.653 53.050 -0.376 0.000 0.850 292 N CB 0.573 38.980 38.487 -0.133 0.000 1.411 292 N HN 0.376 nan 8.380 nan 0.000 0.488 293 E N 0.496 120.390 120.200 -0.510 0.000 2.256 293 E HA 0.215 4.559 4.350 -0.009 0.000 0.243 293 E C -0.459 176.106 176.600 -0.059 0.000 0.925 293 E CA -0.372 55.933 56.400 -0.159 0.000 0.748 293 E CB 0.497 30.249 29.700 0.087 0.000 1.206 293 E HN 0.339 nan 8.360 nan 0.000 0.428 294 H N -0.015 119.082 119.070 0.045 0.000 2.674 294 H HA 0.251 4.801 4.556 -0.009 0.000 0.274 294 H C -0.034 175.157 175.328 -0.229 0.000 1.121 294 H CA -0.359 55.568 56.048 -0.202 0.000 1.132 294 H CB 0.295 29.879 29.762 -0.296 0.000 1.606 294 H HN 0.283 nan 8.280 nan 0.000 0.558 295 c N 0.090 118.773 118.600 0.139 0.000 2.889 295 c HA 0.819 5.383 4.570 -0.009 0.000 0.307 295 c C 0.897 175.281 174.090 0.491 0.000 1.251 295 c CA -0.753 55.571 56.329 -0.007 0.000 1.593 295 c CB 1.945 44.068 42.510 -0.644 0.000 2.104 295 c HN 0.594 nan 8.230 nan 0.000 0.476 296 G N 1.497 110.558 108.800 0.435 0.000 2.524 296 G HA2 0.704 4.658 3.960 -0.009 0.000 0.310 296 G HA3 0.704 4.658 3.960 -0.009 0.000 0.310 296 G C -1.323 173.861 174.900 0.472 0.000 1.279 296 G CA -0.389 44.900 45.100 0.315 0.000 0.974 296 G HN 0.907 nan 8.290 nan 0.000 0.484 297 N N -0.474 118.360 118.700 0.223 0.000 2.509 297 N HA 0.563 5.298 4.740 -0.009 0.000 0.280 297 N C -1.128 174.400 175.510 0.030 0.000 1.306 297 N CA -1.000 52.105 53.050 0.092 0.000 0.782 297 N CB 1.600 39.882 38.487 -0.341 0.000 1.493 297 N HN 0.357 nan 8.380 nan 0.000 0.498 298 I N 0.533 121.150 120.570 0.079 0.000 2.325 298 I HA 0.224 4.388 4.170 -0.009 0.000 0.291 298 I C 1.146 177.298 176.117 0.059 0.000 1.019 298 I CA -0.230 61.174 61.300 0.174 0.000 1.302 298 I CB 1.269 39.400 38.000 0.218 0.000 1.401 298 I HN 0.791 nan 8.210 nan 0.000 0.485 299 K N 5.373 125.802 120.400 0.048 0.000 2.410 299 K HA 0.390 4.705 4.320 -0.009 0.000 0.204 299 K C 0.406 177.002 176.600 -0.005 0.000 1.268 299 K CA 0.055 56.324 56.287 -0.029 0.000 0.896 299 K CB 0.587 33.059 32.500 -0.047 0.000 1.401 299 K HN 0.609 nan 8.250 nan 0.000 0.479 300 A N 2.665 125.480 122.820 -0.008 0.000 2.312 300 A HA 0.458 4.772 4.320 -0.009 0.000 0.326 300 A C -2.524 174.977 177.584 -0.138 0.000 1.172 300 A CA -1.698 50.304 52.037 -0.059 0.000 0.821 300 A CB 0.659 19.617 19.000 -0.069 0.000 1.166 300 A HN 0.227 nan 8.150 nan 0.000 0.493 301 P HA 0.190 nan 4.420 nan 0.000 0.238 301 P C -0.525 176.333 177.300 -0.737 0.000 1.794 301 P CA 0.407 63.345 63.100 -0.270 0.000 1.088 301 P CB 0.232 31.924 31.700 -0.014 0.000 1.923 302 S N 1.608 116.596 115.700 -1.188 0.000 2.588 302 S HA 0.285 4.749 4.470 -0.009 0.000 0.269 302 S C 0.944 175.023 174.600 -0.869 0.000 1.157 302 S CA -0.697 56.920 58.200 -0.972 0.000 0.824 302 S CB 0.711 63.676 63.200 -0.392 0.000 1.126 302 S HN 0.102 nan 8.310 nan 0.000 0.464 303 L N 1.418 122.433 121.223 -0.348 0.000 2.127 303 L HA -0.063 4.272 4.340 -0.009 0.000 0.211 303 L C 0.973 177.802 176.870 -0.069 0.000 1.089 303 L CA 1.278 56.108 54.840 -0.016 0.000 0.757 303 L CB -0.241 41.890 42.059 0.120 0.000 0.899 303 L HN 0.663 nan 8.230 nan 0.000 0.434 304 Q N -0.542 119.176 119.800 -0.137 0.000 2.678 304 Q HA 0.253 4.587 4.340 -0.009 0.000 0.222 304 Q C 0.675 176.597 176.000 -0.130 0.000 1.281 304 Q CA 0.030 55.761 55.803 -0.120 0.000 0.994 304 Q CB 0.916 29.611 28.738 -0.071 0.000 1.452 304 Q HN 0.293 nan 8.270 nan 0.000 0.570 305 A N 1.770 124.483 122.820 -0.177 0.000 2.127 305 A HA 0.123 4.437 4.320 -0.009 0.000 0.204 305 A C -0.212 177.450 177.584 0.131 0.000 1.243 305 A CA -0.178 51.823 52.037 -0.061 0.000 0.887 305 A CB 0.499 19.488 19.000 -0.019 0.000 0.933 305 A HN 0.497 nan 8.150 nan 0.000 0.479 306 W N 0.462 121.733 121.300 -0.049 0.000 2.251 306 W HA 0.600 5.254 4.660 -0.010 0.000 0.329 306 W C -0.016 176.578 176.519 0.124 0.000 1.234 306 W CA -1.113 56.166 57.345 -0.110 0.000 1.228 306 W CB 0.007 29.124 29.460 -0.571 0.000 1.135 306 W HN 0.276 nan 8.180 nan 0.000 0.576 307 N N 1.547 120.453 118.700 0.344 0.000 2.229 307 N HA 0.179 4.913 4.740 -0.009 0.000 0.298 307 N C -1.408 174.316 175.510 0.356 0.000 1.114 307 N CA -0.516 52.740 53.050 0.343 0.000 0.776 307 N CB 1.336 39.914 38.487 0.150 0.000 1.501 307 N HN 0.306 nan 8.380 nan 0.000 0.474 308 D N 1.407 122.035 120.400 0.380 0.000 2.256 308 D HA 0.580 5.214 4.640 -0.009 0.000 0.250 308 D C -0.781 175.703 176.300 0.306 0.000 1.093 308 D CA -0.520 53.704 54.000 0.373 0.000 0.882 308 D CB 1.372 42.422 40.800 0.417 0.000 1.185 308 D HN 0.555 nan 8.370 nan 0.000 0.437 309 A N 2.372 125.428 122.820 0.394 0.000 2.594 309 A HA 0.676 4.990 4.320 -0.009 0.000 0.291 309 A C -2.953 174.895 177.584 0.439 0.000 1.105 309 A CA -1.703 50.560 52.037 0.378 0.000 0.694 309 A CB 1.322 20.545 19.000 0.372 0.000 1.291 309 A HN 0.411 nan 8.150 nan 0.000 0.410 310 P HA 0.215 nan 4.420 nan 0.000 0.271 310 P C 0.496 178.046 177.300 0.418 0.000 1.220 310 P CA -0.201 63.038 63.100 0.232 0.000 0.768 310 P CB 0.434 32.220 31.700 0.143 0.000 0.848 311 c N 1.457 120.164 118.600 0.178 0.000 2.419 311 c HA -0.089 4.475 4.570 -0.009 0.000 0.283 311 c C 1.639 175.849 174.090 0.200 0.000 1.373 311 c CA 0.962 57.330 56.329 0.064 0.000 1.781 311 c CB -1.255 41.194 42.510 -0.101 0.000 1.886 311 c HN 0.608 nan 8.230 nan 0.000 0.520 312 D N 0.298 120.823 120.400 0.210 0.000 2.339 312 D HA 0.044 4.678 4.640 -0.009 0.000 0.217 312 D C 0.789 177.220 176.300 0.217 0.000 1.050 312 D CA 0.437 54.550 54.000 0.187 0.000 0.856 312 D CB 0.036 40.902 40.800 0.110 0.000 0.922 312 D HN 0.547 nan 8.370 nan 0.000 0.518 313 K N 1.116 121.710 120.400 0.323 0.000 2.202 313 K HA 0.176 4.490 4.320 -0.009 0.000 0.264 313 K C 0.016 176.714 176.600 0.163 0.000 1.010 313 K CA -0.263 56.102 56.287 0.130 0.000 0.940 313 K CB 0.791 33.303 32.500 0.020 0.000 0.983 313 K HN -0.084 nan 8.250 nan 0.000 0.475 314 T N 0.248 114.693 114.554 -0.182 0.000 2.767 314 T HA 0.569 4.913 4.350 -0.009 0.000 0.284 314 T C -0.574 173.843 174.700 -0.473 0.000 0.973 314 T CA -0.654 61.402 62.100 -0.073 0.000 0.996 314 T CB 0.189 69.046 68.868 -0.019 0.000 0.927 314 T HN 0.280 nan 8.240 nan 0.000 0.456 315 F N 0.764 120.735 119.950 0.036 0.000 2.643 315 F HA 0.543 5.064 4.527 -0.009 0.000 0.314 315 F C 0.183 175.984 175.800 0.002 0.000 1.096 315 F CA -1.615 56.253 58.000 -0.221 0.000 0.953 315 F CB 1.449 40.017 39.000 -0.721 0.000 1.345 315 F HN 0.496 nan 8.300 nan 0.000 0.468 316 L N 1.551 122.810 121.223 0.059 0.000 2.472 316 L HA 0.180 4.514 4.340 -0.009 0.000 0.273 316 L C -0.547 176.495 176.870 0.286 0.000 1.254 316 L CA 0.352 55.174 54.840 -0.031 0.000 0.823 316 L CB 0.009 41.723 42.059 -0.575 0.000 1.096 316 L HN 0.633 nan 8.230 nan 0.000 0.521 317 F N -1.149 118.966 119.950 0.275 0.000 2.686 317 F HA 0.722 5.243 4.527 -0.010 0.000 0.311 317 F C -1.064 174.853 175.800 0.195 0.000 1.128 317 F CA -1.222 56.979 58.000 0.334 0.000 0.946 317 F CB 1.157 40.320 39.000 0.272 0.000 1.336 317 F HN 0.040 nan 8.300 nan 0.000 0.457 318 I N 2.437 123.146 120.570 0.232 0.000 2.410 318 I HA 0.421 4.586 4.170 -0.009 0.000 0.286 318 I C -0.865 175.321 176.117 0.114 0.000 1.009 318 I CA -0.546 60.653 61.300 -0.167 0.000 1.111 318 I CB 1.451 39.134 38.000 -0.528 0.000 1.262 318 I HN 0.713 nan 8.210 nan 0.000 0.443 319 c N 4.807 123.509 118.600 0.169 0.000 2.398 319 c HA 0.513 5.077 4.570 -0.009 0.000 0.364 319 c C 0.293 174.529 174.090 0.245 0.000 1.219 319 c CA -0.661 55.825 56.329 0.262 0.000 2.312 319 c CB 1.051 43.779 42.510 0.364 0.000 2.428 319 c HN 0.694 nan 8.230 nan 0.000 0.564 320 K N 1.698 122.231 120.400 0.223 0.000 2.426 320 K HA 0.546 4.861 4.320 -0.009 0.000 0.254 320 K C -0.902 175.775 176.600 0.129 0.000 0.936 320 K CA -0.403 55.897 56.287 0.021 0.000 0.801 320 K CB 0.981 33.407 32.500 -0.124 0.000 1.139 320 K HN 0.823 nan 8.250 nan 0.000 0.424 321 R N 5.660 126.235 120.500 0.124 0.000 2.451 321 R HA 0.401 4.735 4.340 -0.009 0.000 0.307 321 R C -2.589 173.748 176.300 0.062 0.000 0.965 321 R CA -1.935 54.190 56.100 0.041 0.000 0.865 321 R CB 1.557 31.738 30.300 -0.199 0.000 1.174 321 R HN 0.472 nan 8.270 nan 0.000 0.455 322 P HA -0.072 nan 4.420 nan 0.000 0.269 322 P C -1.349 176.055 177.300 0.174 0.000 1.209 322 P CA -0.083 63.060 63.100 0.072 0.000 0.776 322 P CB 0.501 32.215 31.700 0.023 0.000 0.876 323 Y N 3.148 123.510 120.300 0.104 0.000 2.336 323 Y HA 0.316 4.859 4.550 -0.011 0.000 0.335 323 Y C -0.661 175.273 175.900 0.057 0.000 1.046 323 Y CA -0.714 57.475 58.100 0.149 0.000 1.198 323 Y CB 0.661 39.233 38.460 0.187 0.000 1.182 323 Y HN 0.051 nan 8.280 nan 0.000 0.502 324 V N 9.167 128.765 119.914 -0.527 0.000 2.284 324 V HA 0.320 4.434 4.120 -0.009 0.000 0.274 324 V C -2.131 173.537 176.094 -0.709 0.000 1.023 324 V CA -1.734 60.264 62.300 -0.504 0.000 0.808 324 V CB 0.563 32.247 31.823 -0.232 0.000 1.035 324 V HN 0.722 nan 8.190 nan 0.000 0.445 325 P HA 0.172 nan 4.420 nan 0.000 0.271 325 P C 0.370 177.526 177.300 -0.241 0.000 1.216 325 P CA 0.394 63.210 63.100 -0.473 0.000 0.771 325 P CB 1.026 32.584 31.700 -0.236 0.000 0.864 331 W N 0.000 121.293 121.300 -0.011 0.000 2.388 331 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 331 W CA 0.000 57.340 57.345 -0.009 0.000 1.226 331 W CB 0.000 29.455 29.460 -0.008 0.000 1.126 331 W HN 0.000 nan 8.180 nan 0.000 0.535