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 2wh7_1_A DATA FIRST_RESID 235 DATA SEQUENCE NAVNIVMRQP TTPNFSSALN ITSANEGGSA MQIRGVEKAL GTLKITHENP DATA SEQUENCE SVDKEYDKNA AALSIDIVKK QKGGKGTAAQ GIYINSTSGT TGKLLRIRNL DATA SEQUENCE NDDKFYVKPD GGFYAKETSQ IDGNLKLKDP IANDHAATKA YVDGEVEKLK DATA SEQUENCE AL 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 235 N HA 0.000 nan 4.740 nan 0.000 0.220 235 N C 0.000 175.512 175.510 0.003 0.000 1.280 235 N CA 0.000 53.052 53.050 0.003 0.000 0.885 235 N CB 0.000 38.489 38.487 0.004 0.000 1.341 236 A N 0.455 123.277 122.820 0.004 0.000 1.898 236 A HA 0.158 4.479 4.320 0.002 0.000 0.216 236 A C 0.572 178.159 177.584 0.004 0.000 1.181 236 A CA 1.475 53.514 52.037 0.004 0.000 0.620 236 A CB 0.140 19.142 19.000 0.004 0.000 0.819 236 A HN 0.344 nan 8.150 nan 0.000 0.442 237 V N 1.043 120.959 119.914 0.005 0.000 2.577 237 V HA 0.377 4.498 4.120 0.002 0.000 0.303 237 V C -1.378 174.719 176.094 0.005 0.000 1.042 237 V CA -1.055 61.248 62.300 0.005 0.000 0.872 237 V CB 1.734 33.560 31.823 0.005 0.000 0.998 237 V HN 0.393 nan 8.190 nan 0.000 0.423 238 N N 4.327 123.030 118.700 0.004 0.000 2.354 238 N HA 0.655 5.397 4.740 0.002 0.000 0.287 238 N C -1.162 174.351 175.510 0.004 0.000 1.016 238 N CA -0.330 52.723 53.050 0.004 0.000 0.871 238 N CB 2.700 41.188 38.487 0.003 0.000 1.299 238 N HN 0.571 nan 8.380 nan 0.000 0.482 239 I N 1.758 122.331 120.570 0.005 0.000 2.406 239 I HA 0.405 4.576 4.170 0.002 0.000 0.290 239 I C -0.489 175.631 176.117 0.005 0.000 0.999 239 I CA -0.927 60.377 61.300 0.006 0.000 1.124 239 I CB 1.987 39.992 38.000 0.008 0.000 1.289 239 I HN -0.037 nan 8.210 nan 0.000 0.441 240 V N 6.822 126.738 119.914 0.004 0.000 2.483 240 V HA 0.370 4.492 4.120 0.002 0.000 0.297 240 V C -0.246 175.850 176.094 0.002 0.000 1.027 240 V CA -0.555 61.746 62.300 0.002 0.000 0.855 240 V CB 1.946 33.768 31.823 -0.000 0.000 0.995 240 V HN 0.741 nan 8.190 nan 0.000 0.424 241 M N 6.874 126.476 119.600 0.003 0.000 2.080 241 M HA 0.535 5.016 4.480 0.002 0.000 0.350 241 M C 0.394 176.693 176.300 -0.003 0.000 1.173 241 M CA -0.445 54.856 55.300 0.002 0.000 1.052 241 M CB 0.457 33.060 32.600 0.006 0.000 1.577 241 M HN 0.818 nan 8.290 nan 0.000 0.455 242 R N 3.265 123.763 120.500 -0.004 0.000 2.649 242 R HA 0.229 4.570 4.340 0.002 0.000 0.270 242 R C -0.421 175.873 176.300 -0.010 0.000 1.105 242 R CA -0.711 55.385 56.100 -0.007 0.000 1.193 242 R CB 0.471 30.766 30.300 -0.007 0.000 1.120 242 R HN 0.768 nan 8.270 nan 0.000 0.561 243 Q N 2.238 122.030 119.800 -0.013 0.000 2.271 243 Q HA 0.138 4.480 4.340 0.002 0.000 0.273 243 Q C -1.763 174.228 176.000 -0.015 0.000 1.051 243 Q CA -1.577 54.217 55.803 -0.016 0.000 0.901 243 Q CB 0.725 29.451 28.738 -0.020 0.000 1.174 243 Q HN 0.472 nan 8.270 nan 0.000 0.385 244 P HA 0.035 nan 4.420 nan 0.000 0.276 244 P C 0.335 177.624 177.300 -0.018 0.000 1.252 244 P CA -0.215 62.875 63.100 -0.017 0.000 0.802 244 P CB 0.906 32.592 31.700 -0.022 0.000 1.035 245 T N -2.538 112.007 114.554 -0.015 0.000 2.746 245 T HA -0.053 4.298 4.350 0.002 0.000 0.267 245 T C 0.989 175.678 174.700 -0.017 0.000 1.039 245 T CA 1.327 63.418 62.100 -0.014 0.000 1.142 245 T CB -0.656 68.206 68.868 -0.011 0.000 0.866 245 T HN 0.589 nan 8.240 nan 0.000 0.444 246 T N 1.936 116.476 114.554 -0.023 0.000 2.876 246 T HA 0.553 4.904 4.350 0.002 0.000 0.289 246 T C -3.049 171.621 174.700 -0.050 0.000 1.014 246 T CA -2.102 59.980 62.100 -0.030 0.000 0.986 246 T CB 1.431 70.283 68.868 -0.028 0.000 1.021 246 T HN -0.060 nan 8.240 nan 0.000 0.458 247 P HA 0.281 nan 4.420 nan 0.000 0.267 247 P C -0.943 176.249 177.300 -0.180 0.000 1.200 247 P CA 0.001 63.039 63.100 -0.102 0.000 0.772 247 P CB 0.350 31.993 31.700 -0.094 0.000 0.855 248 N N -0.222 118.347 118.700 -0.218 0.000 2.972 248 N HA 0.328 5.070 4.740 0.002 0.000 0.262 248 N C -0.579 174.724 175.510 -0.346 0.000 1.478 248 N CA -0.770 52.099 53.050 -0.303 0.000 0.841 248 N CB 0.063 38.484 38.487 -0.109 0.000 1.512 248 N HN 0.011 nan 8.380 nan 0.000 0.548 249 F N -0.023 119.935 119.950 0.013 0.000 2.811 249 F HA 0.206 4.734 4.527 0.002 0.000 0.301 249 F C 1.182 176.989 175.800 0.013 0.000 1.151 249 F CA -0.145 57.863 58.000 0.013 0.000 1.412 249 F CB -0.533 38.473 39.000 0.009 0.000 1.113 249 F HN 0.523 nan 8.300 nan 0.000 0.579 250 S N -0.527 115.240 115.700 0.113 0.000 2.579 250 S HA 0.338 4.809 4.470 0.002 0.000 0.275 250 S C 0.287 174.927 174.600 0.067 0.000 1.345 250 S CA -0.743 57.507 58.200 0.083 0.000 1.031 250 S CB 1.059 64.288 63.200 0.050 0.000 0.892 250 S HN 0.046 nan 8.310 nan 0.000 0.529 251 S N 0.951 116.687 115.700 0.059 0.000 2.578 251 S HA 0.700 5.171 4.470 0.002 0.000 0.301 251 S C 1.258 175.878 174.600 0.033 0.000 1.091 251 S CA -0.377 57.851 58.200 0.047 0.000 1.032 251 S CB 1.557 64.787 63.200 0.049 0.000 1.064 251 S HN 0.994 nan 8.310 nan 0.000 0.508 252 A N 0.925 123.761 122.820 0.027 0.000 1.930 252 A HA 0.173 4.494 4.320 0.002 0.000 0.217 252 A C 0.446 178.042 177.584 0.020 0.000 1.175 252 A CA 1.331 53.380 52.037 0.020 0.000 0.627 252 A CB -0.261 18.749 19.000 0.017 0.000 0.815 252 A HN 0.549 nan 8.150 nan 0.000 0.443 253 L N -0.758 120.479 121.223 0.022 0.000 2.470 253 L HA 0.624 4.965 4.340 0.002 0.000 0.268 253 L C -1.363 175.520 176.870 0.022 0.000 0.964 253 L CA -0.593 54.259 54.840 0.020 0.000 0.839 253 L CB 1.922 43.991 42.059 0.017 0.000 1.276 253 L HN 0.227 nan 8.230 nan 0.000 0.403 254 N N 4.609 123.321 118.700 0.020 0.000 2.296 254 N HA 0.716 5.457 4.740 0.002 0.000 0.294 254 N C -1.749 173.770 175.510 0.014 0.000 1.033 254 N CA -0.343 52.718 53.050 0.019 0.000 0.839 254 N CB 1.650 40.149 38.487 0.021 0.000 1.395 254 N HN 0.593 nan 8.380 nan 0.000 0.479 255 I N 1.963 122.541 120.570 0.013 0.000 2.466 255 I HA 0.379 4.551 4.170 0.002 0.000 0.289 255 I C -0.621 175.500 176.117 0.007 0.000 1.026 255 I CA -0.548 60.757 61.300 0.009 0.000 1.078 255 I CB 2.275 40.280 38.000 0.010 0.000 1.249 255 I HN 0.388 nan 8.210 nan 0.000 0.429 256 T N 3.530 118.087 114.554 0.005 0.000 2.886 256 T HA 0.404 4.755 4.350 0.002 0.000 0.292 256 T C -0.795 173.905 174.700 0.001 0.000 1.012 256 T CA -0.603 61.498 62.100 0.002 0.000 0.982 256 T CB 1.949 70.817 68.868 0.001 0.000 1.018 256 T HN 0.512 nan 8.240 nan 0.000 0.451 257 S N 0.841 116.540 115.700 -0.001 0.000 2.526 257 S HA 0.688 5.159 4.470 0.002 0.000 0.293 257 S C 0.317 174.915 174.600 -0.004 0.000 1.092 257 S CA -0.466 57.733 58.200 -0.002 0.000 0.980 257 S CB 1.172 64.371 63.200 -0.002 0.000 1.048 257 S HN 0.833 nan 8.310 nan 0.000 0.483 258 A N 3.626 126.444 122.820 -0.004 0.000 2.503 258 A HA 0.345 4.667 4.320 0.002 0.000 0.263 258 A C 0.358 177.938 177.584 -0.006 0.000 1.258 258 A CA -0.292 51.742 52.037 -0.005 0.000 0.936 258 A CB -0.457 18.541 19.000 -0.004 0.000 1.070 258 A HN 0.680 nan 8.150 nan 0.000 0.522 259 N N 1.340 120.037 118.700 -0.006 0.000 2.437 259 N HA 0.109 4.851 4.740 0.002 0.000 0.243 259 N C 0.852 176.357 175.510 -0.008 0.000 1.041 259 N CA 0.107 53.153 53.050 -0.006 0.000 0.940 259 N CB 0.747 39.230 38.487 -0.006 0.000 1.133 259 N HN 0.503 nan 8.380 nan 0.000 0.506 260 E N 1.565 121.760 120.200 -0.009 0.000 2.409 260 E HA -0.053 4.299 4.350 0.002 0.000 0.198 260 E C 0.963 177.554 176.600 -0.014 0.000 1.024 260 E CA 0.747 57.140 56.400 -0.012 0.000 0.861 260 E CB 0.003 29.696 29.700 -0.012 0.000 0.788 260 E HN 0.613 nan 8.360 nan 0.000 0.521 261 G N 0.440 109.232 108.800 -0.012 0.000 3.088 261 G HA2 0.335 4.296 3.960 0.002 0.000 0.217 261 G HA3 0.335 4.296 3.960 0.002 0.000 0.217 261 G C 0.293 175.185 174.900 -0.014 0.000 1.159 261 G CA 0.115 45.207 45.100 -0.014 0.000 0.760 261 G HN 0.360 nan 8.290 nan 0.000 0.550 262 G N -0.512 108.280 108.800 -0.013 0.000 2.690 262 G HA2 0.449 4.410 3.960 0.002 0.000 0.293 262 G HA3 0.449 4.410 3.960 0.002 0.000 0.293 262 G C -0.686 174.207 174.900 -0.013 0.000 1.399 262 G CA -0.389 44.703 45.100 -0.013 0.000 0.890 262 G HN 0.054 nan 8.290 nan 0.000 0.485 263 S N 0.236 115.929 115.700 -0.013 0.000 2.544 263 S HA 0.301 4.773 4.470 0.002 0.000 0.290 263 S C 1.766 176.363 174.600 -0.005 0.000 1.276 263 S CA 0.199 58.393 58.200 -0.010 0.000 1.075 263 S CB 1.335 64.530 63.200 -0.008 0.000 0.849 263 S HN 1.133 nan 8.310 nan 0.000 0.494 264 A N 3.887 126.704 122.820 -0.004 0.000 1.948 264 A HA -0.048 4.273 4.320 0.002 0.000 0.220 264 A C 0.851 178.436 177.584 0.002 0.000 1.177 264 A CA 1.369 53.406 52.037 -0.001 0.000 0.636 264 A CB -0.181 18.819 19.000 0.000 0.000 0.815 264 A HN 0.770 nan 8.150 nan 0.000 0.449 265 M N -1.161 118.441 119.600 0.004 0.000 2.433 265 M HA 0.430 4.912 4.480 0.002 0.000 0.290 265 M C -2.029 174.276 176.300 0.008 0.000 1.173 265 M CA -0.417 54.887 55.300 0.007 0.000 0.905 265 M CB 1.991 34.596 32.600 0.010 0.000 1.692 265 M HN 0.335 nan 8.290 nan 0.000 0.462 266 Q N 3.968 123.773 119.800 0.009 0.000 2.397 266 Q HA 0.737 5.078 4.340 0.002 0.000 0.275 266 Q C -1.550 174.457 176.000 0.012 0.000 1.090 266 Q CA -0.815 54.994 55.803 0.011 0.000 0.809 266 Q CB 3.336 32.079 28.738 0.009 0.000 1.362 266 Q HN 0.678 nan 8.270 nan 0.000 0.431 267 I N 1.096 121.675 120.570 0.015 0.000 2.582 267 I HA 0.565 4.737 4.170 0.002 0.000 0.292 267 I C -0.781 175.346 176.117 0.016 0.000 1.066 267 I CA -0.712 60.598 61.300 0.015 0.000 1.053 267 I CB 2.340 40.351 38.000 0.017 0.000 1.241 267 I HN 0.402 nan 8.210 nan 0.000 0.421 268 R N 3.410 123.919 120.500 0.014 0.000 2.574 268 R HA 0.806 5.148 4.340 0.002 0.000 0.288 268 R C -1.058 175.249 176.300 0.013 0.000 1.004 268 R CA -0.470 55.639 56.100 0.014 0.000 0.895 268 R CB 2.344 32.651 30.300 0.013 0.000 1.191 268 R HN 0.893 nan 8.270 nan 0.000 0.444 269 G N 0.529 109.336 108.800 0.013 0.000 2.708 269 G HA2 0.436 4.397 3.960 0.002 0.000 0.289 269 G HA3 0.436 4.397 3.960 0.002 0.000 0.289 269 G C -0.870 174.036 174.900 0.010 0.000 1.416 269 G CA -0.383 44.724 45.100 0.011 0.000 0.829 269 G HN 0.542 nan 8.290 nan 0.000 0.480 270 V N -1.944 117.975 119.914 0.008 0.000 2.711 270 V HA 0.456 4.578 4.120 0.002 0.000 0.335 270 V C -0.441 175.656 176.094 0.006 0.000 1.235 270 V CA -0.798 61.506 62.300 0.007 0.000 1.250 270 V CB -0.125 31.702 31.823 0.006 0.000 1.469 270 V HN 0.422 nan 8.190 nan 0.000 0.646 271 E N 1.281 121.485 120.200 0.007 0.000 2.392 271 E HA 0.238 4.589 4.350 0.002 0.000 0.264 271 E C 1.031 177.633 176.600 0.003 0.000 1.024 271 E CA 0.079 56.482 56.400 0.005 0.000 0.903 271 E CB 1.618 31.322 29.700 0.007 0.000 0.963 271 E HN 0.538 nan 8.360 nan 0.000 0.432 272 K N 1.944 122.345 120.400 0.002 0.000 2.076 272 K HA 0.030 4.352 4.320 0.002 0.000 0.204 272 K C 0.593 177.192 176.600 -0.001 0.000 1.051 272 K CA 1.265 57.552 56.287 -0.000 0.000 0.949 272 K CB 0.181 32.681 32.500 -0.001 0.000 0.726 272 K HN 0.462 nan 8.250 nan 0.000 0.443 273 A N 0.612 123.432 122.820 0.000 0.000 2.569 273 A HA 0.363 4.685 4.320 0.002 0.000 0.284 273 A C -0.513 177.072 177.584 0.002 0.000 0.948 273 A CA -0.600 51.437 52.037 -0.001 0.000 1.007 273 A CB 0.353 19.351 19.000 -0.002 0.000 1.232 273 A HN 0.146 nan 8.150 nan 0.000 0.530 274 L N -1.462 119.764 121.223 0.005 0.000 2.322 274 L HA 0.731 5.072 4.340 0.002 0.000 0.252 274 L C 0.634 177.510 176.870 0.010 0.000 1.055 274 L CA -1.200 53.644 54.840 0.008 0.000 0.849 274 L CB 1.751 43.814 42.059 0.008 0.000 1.446 274 L HN 0.253 nan 8.230 nan 0.000 0.416 275 G N -0.703 108.105 108.800 0.013 0.000 2.390 275 G HA2 0.343 4.304 3.960 0.002 0.000 0.270 275 G HA3 0.343 4.304 3.960 0.002 0.000 0.270 275 G C 0.613 175.522 174.900 0.016 0.000 1.211 275 G CA -0.111 44.998 45.100 0.016 0.000 0.842 275 G HN 0.660 nan 8.290 nan 0.000 0.519 276 T N 1.234 115.798 114.554 0.017 0.000 2.720 276 T HA -0.169 4.182 4.350 0.002 0.000 0.268 276 T C 0.758 175.469 174.700 0.018 0.000 1.037 276 T CA 1.056 63.166 62.100 0.017 0.000 1.144 276 T CB -0.168 68.711 68.868 0.018 0.000 0.864 276 T HN 0.238 nan 8.240 nan 0.000 0.444 277 L N 1.048 122.284 121.223 0.021 0.000 2.333 277 L HA 0.668 5.009 4.340 0.002 0.000 0.280 277 L C -0.788 176.096 176.870 0.023 0.000 1.004 277 L CA -0.992 53.861 54.840 0.022 0.000 0.820 277 L CB 1.644 43.717 42.059 0.024 0.000 1.247 277 L HN -0.226 nan 8.230 nan 0.000 0.416 278 K N 5.439 125.852 120.400 0.022 0.000 2.274 278 K HA 0.691 5.012 4.320 0.002 0.000 0.262 278 K C -1.512 175.104 176.600 0.027 0.000 0.961 278 K CA -0.266 56.035 56.287 0.024 0.000 0.833 278 K CB 0.900 33.413 32.500 0.020 0.000 1.102 278 K HN 0.641 nan 8.250 nan 0.000 0.436 279 I N 3.377 123.967 120.570 0.033 0.000 2.433 279 I HA 0.347 4.518 4.170 0.002 0.000 0.292 279 I C -0.573 175.573 176.117 0.048 0.000 1.001 279 I CA -0.825 60.499 61.300 0.040 0.000 1.119 279 I CB 2.348 40.376 38.000 0.046 0.000 1.289 279 I HN 0.512 nan 8.210 nan 0.000 0.438 280 T N 3.940 118.521 114.554 0.046 0.000 2.809 280 T HA 0.254 4.605 4.350 0.002 0.000 0.284 280 T C -0.644 174.091 174.700 0.058 0.000 0.992 280 T CA -0.427 61.702 62.100 0.048 0.000 0.957 280 T CB 0.693 69.573 68.868 0.020 0.000 0.942 280 T HN 0.425 nan 8.240 nan 0.000 0.439 281 H N 2.916 121.998 119.070 0.020 0.000 2.489 281 H HA 0.419 4.976 4.556 0.003 0.000 0.322 281 H C -0.622 174.720 175.328 0.023 0.000 1.091 281 H CA -0.249 55.813 56.048 0.023 0.000 1.291 281 H CB 1.158 30.936 29.762 0.026 0.000 1.436 281 H HN 0.682 nan 8.280 nan 0.000 0.480 282 E N 4.726 124.549 120.200 -0.629 0.000 2.187 282 E HA 0.111 4.463 4.350 0.002 0.000 0.268 282 E C -0.719 175.622 176.600 -0.433 0.000 0.896 282 E CA -1.024 55.173 56.400 -0.339 0.000 0.766 282 E CB 1.089 30.678 29.700 -0.184 0.000 1.142 282 E HN 0.564 nan 8.360 nan 0.000 0.408 283 N N 5.163 123.804 118.700 -0.098 0.000 2.447 283 N HA 0.015 4.757 4.740 0.002 0.000 0.263 283 N C -1.576 173.912 175.510 -0.035 0.000 1.226 283 N CA -1.417 51.661 53.050 0.047 0.000 0.906 283 N CB 1.064 39.608 38.487 0.094 0.000 1.060 283 N HN 0.436 nan 8.380 nan 0.000 0.468 284 P HA -0.026 nan 4.420 nan 0.000 0.230 284 P C -0.026 177.159 177.300 -0.191 0.000 1.158 284 P CA 0.555 63.610 63.100 -0.074 0.000 0.769 284 P CB 0.447 32.151 31.700 0.006 0.000 0.807 285 S N -0.653 114.899 115.700 -0.246 0.000 2.566 285 S HA 0.333 4.805 4.470 0.002 0.000 0.298 285 S C 1.103 175.597 174.600 -0.177 0.000 1.083 285 S CA -0.617 57.352 58.200 -0.384 0.000 0.978 285 S CB 1.633 64.295 63.200 -0.897 0.000 1.073 285 S HN -0.134 nan 8.310 nan 0.000 0.491 286 V N 0.330 120.155 119.914 -0.148 0.000 2.626 286 V HA 0.085 4.206 4.120 0.002 0.000 0.252 286 V C 0.798 176.871 176.094 -0.035 0.000 1.067 286 V CA 1.432 63.688 62.300 -0.072 0.000 1.081 286 V CB -0.819 30.968 31.823 -0.060 0.000 0.686 286 V HN 0.814 nan 8.190 nan 0.000 0.468 287 D N 1.822 122.201 120.400 -0.035 0.000 2.371 287 D HA 0.057 4.698 4.640 0.002 0.000 0.256 287 D C 1.336 177.685 176.300 0.082 0.000 1.193 287 D CA -0.029 53.993 54.000 0.036 0.000 0.881 287 D CB 1.385 42.233 40.800 0.079 0.000 1.143 287 D HN 0.664 nan 8.370 nan 0.000 0.473 288 K N 2.729 123.168 120.400 0.065 0.000 2.504 288 K HA -0.028 4.293 4.320 0.002 0.000 0.195 288 K C 0.460 177.108 176.600 0.079 0.000 1.036 288 K CA 0.800 57.126 56.287 0.065 0.000 0.984 288 K CB 0.350 32.876 32.500 0.043 0.000 0.788 288 K HN 0.224 nan 8.250 nan 0.000 0.488 289 E N -0.087 120.170 120.200 0.095 0.000 2.498 289 E HA -0.016 4.336 4.350 0.002 0.000 0.203 289 E C 0.793 177.457 176.600 0.107 0.000 1.013 289 E CA -0.104 56.343 56.400 0.079 0.000 0.927 289 E CB -0.003 29.727 29.700 0.051 0.000 1.012 289 E HN 0.374 nan 8.360 nan 0.000 0.482 290 Y N 2.840 123.152 120.300 0.020 0.000 2.274 290 Y HA -0.179 4.372 4.550 0.002 0.000 0.290 290 Y C 1.001 176.918 175.900 0.028 0.000 1.145 290 Y CA 1.934 60.047 58.100 0.022 0.000 1.203 290 Y CB 0.397 38.872 38.460 0.025 0.000 0.984 290 Y HN -0.034 nan 8.280 nan 0.000 0.533 291 D N -0.552 119.949 120.400 0.168 0.000 2.559 291 D HA 0.001 4.643 4.640 0.002 0.000 0.234 291 D C 1.170 177.471 176.300 0.003 0.000 1.226 291 D CA -0.108 53.956 54.000 0.106 0.000 0.830 291 D CB -0.696 40.256 40.800 0.253 0.000 1.028 291 D HN 0.520 nan 8.370 nan 0.000 0.492 292 K N 0.475 120.865 120.400 -0.016 0.000 2.281 292 K HA -0.168 4.154 4.320 0.002 0.000 0.203 292 K C 0.518 177.085 176.600 -0.054 0.000 1.046 292 K CA 1.086 57.353 56.287 -0.032 0.000 0.938 292 K CB -0.434 32.050 32.500 -0.026 0.000 0.737 292 K HN 0.046 nan 8.250 nan 0.000 0.458 293 N N 0.311 118.972 118.700 -0.064 0.000 2.230 293 N HA 0.158 4.899 4.740 0.002 0.000 0.202 293 N C -0.425 175.040 175.510 -0.076 0.000 1.119 293 N CA -0.196 52.817 53.050 -0.062 0.000 0.851 293 N CB 0.971 39.426 38.487 -0.053 0.000 0.990 293 N HN 0.301 nan 8.380 nan 0.000 0.497 294 A N 0.535 123.284 122.820 -0.118 0.000 2.264 294 A HA 0.874 5.195 4.320 0.002 0.000 0.304 294 A C -0.193 177.243 177.584 -0.247 0.000 1.100 294 A CA -0.365 51.554 52.037 -0.195 0.000 0.839 294 A CB 0.787 19.577 19.000 -0.351 0.000 1.121 294 A HN 0.160 nan 8.150 nan 0.000 0.496 295 A N -1.209 121.470 122.820 -0.234 0.000 2.594 295 A HA 0.703 5.025 4.320 0.002 0.000 0.291 295 A C 0.634 178.160 177.584 -0.097 0.000 1.105 295 A CA 0.109 52.048 52.037 -0.163 0.000 0.694 295 A CB 0.535 19.490 19.000 -0.075 0.000 1.291 295 A HN 2.031 nan 8.150 nan 0.000 0.410 296 A N -0.060 122.746 122.820 -0.023 0.000 1.897 296 A HA 0.364 4.685 4.320 0.002 0.000 0.215 296 A C 0.655 178.264 177.584 0.042 0.000 1.181 296 A CA 1.793 53.864 52.037 0.057 0.000 0.620 296 A CB -0.308 18.732 19.000 0.067 0.000 0.821 296 A HN 1.549 nan 8.150 nan 0.000 0.443 297 L N -0.563 120.671 121.223 0.019 0.000 2.376 297 L HA 0.636 4.978 4.340 0.002 0.000 0.275 297 L C -0.543 176.330 176.870 0.005 0.000 0.987 297 L CA -0.177 54.674 54.840 0.018 0.000 0.828 297 L CB 1.929 44.000 42.059 0.020 0.000 1.249 297 L HN 0.010 nan 8.230 nan 0.000 0.409 298 S N 5.717 121.422 115.700 0.008 0.000 2.502 298 S HA 0.770 5.241 4.470 0.002 0.000 0.304 298 S C -0.813 173.790 174.600 0.005 0.000 1.097 298 S CA -0.521 57.680 58.200 0.001 0.000 1.045 298 S CB 0.685 63.886 63.200 0.002 0.000 1.019 298 S HN 0.564 nan 8.310 nan 0.000 0.481 299 I N 3.614 124.184 120.570 0.000 0.000 2.465 299 I HA 0.436 4.608 4.170 0.002 0.000 0.291 299 I C -0.932 175.184 176.117 -0.002 0.000 1.014 299 I CA -0.618 60.684 61.300 0.002 0.000 1.093 299 I CB 2.040 40.044 38.000 0.005 0.000 1.267 299 I HN 0.555 nan 8.210 nan 0.000 0.431 300 D N 6.481 126.880 120.400 -0.002 0.000 2.457 300 D HA 0.613 5.254 4.640 0.002 0.000 0.240 300 D C -1.051 175.246 176.300 -0.005 0.000 1.041 300 D CA -0.290 53.706 54.000 -0.006 0.000 0.861 300 D CB 2.077 42.871 40.800 -0.010 0.000 1.394 300 D HN 0.271 nan 8.370 nan 0.000 0.473 301 I N 3.146 123.712 120.570 -0.006 0.000 2.448 301 I HA 0.311 4.483 4.170 0.002 0.000 0.281 301 I C -0.376 175.737 176.117 -0.008 0.000 1.027 301 I CA -0.992 60.305 61.300 -0.005 0.000 1.111 301 I CB 1.547 39.545 38.000 -0.002 0.000 1.236 301 I HN 0.156 nan 8.210 nan 0.000 0.452 302 V N 3.095 123.003 119.914 -0.009 0.000 2.864 302 V HA 0.638 4.760 4.120 0.002 0.000 0.314 302 V C -0.158 175.930 176.094 -0.010 0.000 1.073 302 V CA -0.911 61.383 62.300 -0.010 0.000 0.956 302 V CB 1.811 33.626 31.823 -0.013 0.000 1.023 302 V HN 0.756 nan 8.190 nan 0.000 0.435 303 K N 1.754 122.148 120.400 -0.010 0.000 2.120 303 K HA 0.349 4.670 4.320 0.002 0.000 0.245 303 K C -0.022 176.572 176.600 -0.010 0.000 1.024 303 K CA -0.724 55.557 56.287 -0.010 0.000 0.906 303 K CB 0.806 33.300 32.500 -0.009 0.000 1.051 303 K HN 0.774 nan 8.250 nan 0.000 0.491 304 K N 0.760 121.154 120.400 -0.010 0.000 2.453 304 K HA -0.128 4.193 4.320 0.002 0.000 0.280 304 K C 1.610 178.203 176.600 -0.010 0.000 1.045 304 K CA 1.015 57.296 56.287 -0.010 0.000 1.059 304 K CB 0.712 33.206 32.500 -0.009 0.000 0.901 304 K HN 0.737 nan 8.250 nan 0.000 0.475 305 Q N 4.731 124.524 119.800 -0.011 0.000 2.096 305 Q HA -0.219 4.123 4.340 0.002 0.000 0.208 305 Q C 0.350 176.343 176.000 -0.012 0.000 0.993 305 Q CA 2.327 58.122 55.803 -0.012 0.000 0.862 305 Q CB -0.954 27.776 28.738 -0.013 0.000 0.915 305 Q HN 0.785 nan 8.270 nan 0.000 0.416 306 K N -1.601 118.793 120.400 -0.010 0.000 2.316 306 K HA 0.571 4.893 4.320 0.002 0.000 0.267 306 K C 0.700 177.295 176.600 -0.008 0.000 1.025 306 K CA -0.388 55.894 56.287 -0.009 0.000 0.896 306 K CB 1.105 33.600 32.500 -0.009 0.000 1.124 306 K HN 0.687 nan 8.250 nan 0.000 0.451 307 G N 2.385 111.180 108.800 -0.008 0.000 2.176 307 G HA2 -0.271 3.691 3.960 0.002 0.000 0.253 307 G HA3 -0.271 3.691 3.960 0.002 0.000 0.253 307 G C 0.504 175.399 174.900 -0.007 0.000 0.979 307 G CA -0.245 44.850 45.100 -0.007 0.000 0.641 307 G HN 0.966 nan 8.290 nan 0.000 0.530 308 G N -0.169 108.626 108.800 -0.008 0.000 2.353 308 G HA2 0.415 4.377 3.960 0.002 0.000 0.239 308 G HA3 0.415 4.377 3.960 0.002 0.000 0.239 308 G C 0.848 175.743 174.900 -0.007 0.000 1.295 308 G CA 0.361 45.457 45.100 -0.008 0.000 0.884 308 G HN 0.207 nan 8.290 nan 0.000 0.537 309 K N 1.139 121.535 120.400 -0.007 0.000 2.356 309 K HA 0.232 4.554 4.320 0.002 0.000 0.195 309 K C 1.228 177.824 176.600 -0.006 0.000 1.037 309 K CA 0.851 57.134 56.287 -0.006 0.000 1.014 309 K CB 0.728 33.225 32.500 -0.005 0.000 0.815 309 K HN 0.833 nan 8.250 nan 0.000 0.507 310 G N -0.441 108.355 108.800 -0.007 0.000 2.333 310 G HA2 0.133 4.094 3.960 0.002 0.000 0.288 310 G HA3 0.133 4.094 3.960 0.002 0.000 0.288 310 G C -1.488 173.408 174.900 -0.007 0.000 1.286 310 G CA -0.236 44.860 45.100 -0.007 0.000 0.865 310 G HN -0.052 nan 8.290 nan 0.000 0.506 311 T N -1.889 112.662 114.554 -0.006 0.000 2.894 311 T HA 0.702 5.053 4.350 0.002 0.000 0.309 311 T C 0.075 174.773 174.700 -0.004 0.000 1.208 311 T CA 0.748 62.844 62.100 -0.005 0.000 1.016 311 T CB 1.491 70.356 68.868 -0.006 0.000 1.192 311 T HN 2.025 nan 8.240 nan 0.000 0.491 312 A N 1.696 124.514 122.820 -0.003 0.000 2.571 312 A HA 0.786 5.107 4.320 0.002 0.000 0.274 312 A C 0.997 178.582 177.584 0.002 0.000 1.196 312 A CA 0.362 52.399 52.037 0.000 0.000 0.957 312 A CB -0.281 18.719 19.000 0.000 0.000 1.150 312 A HN 1.221 nan 8.150 nan 0.000 0.539 313 A N 0.230 123.049 122.820 -0.001 0.000 2.466 313 A HA 0.464 4.786 4.320 0.002 0.000 0.238 313 A C 0.284 177.875 177.584 0.010 0.000 1.074 313 A CA 0.136 52.173 52.037 -0.001 0.000 0.774 313 A CB 0.053 19.050 19.000 -0.005 0.000 1.015 313 A HN 0.611 nan 8.150 nan 0.000 0.498 314 Q N 0.217 120.029 119.800 0.020 0.000 2.205 314 Q HA 0.476 4.817 4.340 0.002 0.000 0.249 314 Q C 1.289 177.313 176.000 0.039 0.000 0.948 314 Q CA -0.072 55.756 55.803 0.042 0.000 0.895 314 Q CB 1.409 30.197 28.738 0.083 0.000 1.249 314 Q HN 0.840 nan 8.270 nan 0.000 0.458 315 G N 1.361 110.185 108.800 0.040 0.000 2.607 315 G HA2 0.061 4.022 3.960 0.002 0.000 0.215 315 G HA3 0.061 4.022 3.960 0.002 0.000 0.215 315 G C 0.236 175.167 174.900 0.052 0.000 1.275 315 G CA 0.101 45.220 45.100 0.033 0.000 0.842 315 G HN 0.508 nan 8.290 nan 0.000 0.555 316 I N -0.207 120.399 120.570 0.061 0.000 2.406 316 I HA 0.354 4.526 4.170 0.002 0.000 0.290 316 I C -1.534 174.660 176.117 0.128 0.000 0.999 316 I CA -0.826 60.524 61.300 0.082 0.000 1.124 316 I CB 2.178 40.208 38.000 0.049 0.000 1.289 316 I HN 0.269 nan 8.210 nan 0.000 0.441 317 Y N 7.624 127.933 120.300 0.014 0.000 2.328 317 Y HA 0.648 5.199 4.550 0.002 0.000 0.336 317 Y C -1.019 174.893 175.900 0.020 0.000 0.960 317 Y CA -0.598 57.512 58.100 0.016 0.000 1.134 317 Y CB 1.104 39.572 38.460 0.013 0.000 1.166 317 Y HN 0.377 nan 8.280 nan 0.000 0.464 318 I N 6.224 126.632 120.570 -0.271 0.000 2.474 318 I HA 0.402 4.573 4.170 0.002 0.000 0.294 318 I C -0.806 175.112 176.117 -0.333 0.000 1.005 318 I CA -0.734 60.465 61.300 -0.168 0.000 1.113 318 I CB 1.903 39.854 38.000 -0.082 0.000 1.289 318 I HN 0.666 nan 8.210 nan 0.000 0.436 319 N N 2.682 121.301 118.700 -0.135 0.000 2.732 319 N HA 0.456 5.197 4.740 0.002 0.000 0.259 319 N C -1.628 173.877 175.510 -0.007 0.000 1.402 319 N CA -0.498 52.495 53.050 -0.095 0.000 0.829 319 N CB 2.417 40.893 38.487 -0.018 0.000 1.495 319 N HN 0.402 nan 8.380 nan 0.000 0.511 320 S N -0.012 115.687 115.700 -0.001 0.000 2.745 320 S HA 0.261 4.732 4.470 0.002 0.000 0.283 320 S C 0.676 175.289 174.600 0.022 0.000 1.170 320 S CA -0.160 58.048 58.200 0.014 0.000 1.119 320 S CB -0.343 62.861 63.200 0.005 0.000 1.035 320 S HN 0.636 nan 8.310 nan 0.000 0.483 321 T N 1.670 116.245 114.554 0.035 0.000 2.881 321 T HA -0.073 4.278 4.350 0.002 0.000 0.270 321 T C 1.581 176.295 174.700 0.023 0.000 1.068 321 T CA 1.592 63.713 62.100 0.035 0.000 1.131 321 T CB -0.289 68.604 68.868 0.042 0.000 0.871 321 T HN 0.466 nan 8.240 nan 0.000 0.479 322 S N 0.683 116.394 115.700 0.018 0.000 2.458 322 S HA 0.471 4.943 4.470 0.002 0.000 0.223 322 S C 1.164 175.770 174.600 0.009 0.000 1.019 322 S CA 0.136 58.344 58.200 0.013 0.000 0.937 322 S CB -0.358 62.848 63.200 0.011 0.000 0.788 322 S HN 1.202 nan 8.310 nan 0.000 0.511 323 G N 1.086 109.892 108.800 0.008 0.000 3.190 323 G HA2 -0.047 3.915 3.960 0.002 0.000 0.686 323 G HA3 -0.047 3.915 3.960 0.002 0.000 0.686 323 G C -0.503 174.398 174.900 0.002 0.000 1.033 323 G CA -0.283 44.820 45.100 0.004 0.000 0.797 323 G HN 0.322 nan 8.290 nan 0.000 0.567 324 T N 0.063 114.616 114.554 -0.001 0.000 2.912 324 T HA 0.748 5.100 4.350 0.002 0.000 0.288 324 T C 1.668 176.364 174.700 -0.007 0.000 1.030 324 T CA 0.838 62.935 62.100 -0.004 0.000 1.020 324 T CB 1.300 70.166 68.868 -0.003 0.000 1.056 324 T HN 1.719 nan 8.240 nan 0.000 0.480 325 T N 0.539 115.086 114.554 -0.012 0.000 3.086 325 T HA 0.342 4.693 4.350 0.002 0.000 0.250 325 T C 1.046 175.729 174.700 -0.028 0.000 1.074 325 T CA 0.003 62.092 62.100 -0.018 0.000 0.988 325 T CB -0.180 68.676 68.868 -0.020 0.000 0.988 325 T HN 0.669 nan 8.240 nan 0.000 0.530 326 G N 1.135 109.920 108.800 -0.026 0.000 2.572 326 G HA2 0.414 4.376 3.960 0.002 0.000 0.261 326 G HA3 0.414 4.376 3.960 0.002 0.000 0.261 326 G C -0.578 174.300 174.900 -0.036 0.000 1.197 326 G CA -0.945 44.132 45.100 -0.037 0.000 0.870 326 G HN 0.415 nan 8.290 nan 0.000 0.548 327 K N 0.461 120.825 120.400 -0.060 0.000 2.484 327 K HA 0.056 4.377 4.320 0.002 0.000 0.280 327 K C 1.232 177.839 176.600 0.011 0.000 1.013 327 K CA -0.151 56.114 56.287 -0.037 0.000 1.029 327 K CB 0.975 33.416 32.500 -0.097 0.000 0.902 327 K HN 0.337 nan 8.250 nan 0.000 0.481 328 L N 2.480 123.728 121.223 0.041 0.000 2.131 328 L HA -0.030 4.312 4.340 0.002 0.000 0.206 328 L C 0.505 177.414 176.870 0.065 0.000 1.087 328 L CA 0.553 55.418 54.840 0.041 0.000 0.767 328 L CB -0.056 42.025 42.059 0.036 0.000 0.917 328 L HN 0.460 nan 8.230 nan 0.000 0.441 329 L N -0.280 121.009 121.223 0.111 0.000 2.438 329 L HA 0.483 4.825 4.340 0.002 0.000 0.270 329 L C -0.697 176.293 176.870 0.201 0.000 0.972 329 L CA -0.332 54.597 54.840 0.148 0.000 0.831 329 L CB 1.672 43.844 42.059 0.189 0.000 1.273 329 L HN -0.025 nan 8.230 nan 0.000 0.405 330 R N 5.941 126.545 120.500 0.174 0.000 2.502 330 R HA 0.659 5.000 4.340 0.002 0.000 0.298 330 R C -1.838 174.578 176.300 0.193 0.000 1.018 330 R CA -0.486 55.730 56.100 0.193 0.000 0.899 330 R CB 1.105 31.454 30.300 0.082 0.000 1.181 330 R HN 0.771 nan 8.270 nan 0.000 0.444 331 I N 5.136 125.866 120.570 0.267 0.000 2.389 331 I HA 0.490 4.662 4.170 0.002 0.000 0.288 331 I C 0.040 176.279 176.117 0.204 0.000 0.999 331 I CA -0.843 60.586 61.300 0.215 0.000 1.129 331 I CB 1.641 39.787 38.000 0.243 0.000 1.288 331 I HN 0.474 nan 8.210 nan 0.000 0.444 332 R N 3.950 124.534 120.500 0.140 0.000 2.892 332 R HA 0.572 4.913 4.340 0.002 0.000 0.265 332 R C -1.010 175.347 176.300 0.094 0.000 1.025 332 R CA -1.190 54.984 56.100 0.123 0.000 0.982 332 R CB 2.106 32.463 30.300 0.096 0.000 1.185 332 R HN 0.437 nan 8.270 nan 0.000 0.484 333 N N 0.936 119.687 118.700 0.085 0.000 2.336 333 N HA 0.242 4.983 4.740 0.002 0.000 0.290 333 N C -0.435 175.110 175.510 0.059 0.000 1.058 333 N CA -0.520 52.569 53.050 0.065 0.000 0.865 333 N CB 1.107 39.631 38.487 0.062 0.000 1.581 333 N HN 0.703 nan 8.380 nan 0.000 0.480 334 L N 2.749 124.001 121.223 0.048 0.000 3.678 334 L HA -0.356 3.986 4.340 0.002 0.000 0.425 334 L C -0.157 176.739 176.870 0.042 0.000 1.240 334 L CA 0.337 55.202 54.840 0.041 0.000 0.876 334 L CB -1.374 40.708 42.059 0.039 0.000 1.766 334 L HN 0.750 nan 8.230 nan 0.000 0.917 335 N N -1.238 117.489 118.700 0.045 0.000 2.800 335 N HA -0.185 4.556 4.740 0.002 0.000 0.250 335 N C 0.075 175.613 175.510 0.047 0.000 1.078 335 N CA 1.637 54.711 53.050 0.041 0.000 0.804 335 N CB -0.819 37.686 38.487 0.030 0.000 1.135 335 N HN 0.729 nan 8.380 nan 0.000 0.565 336 D N 0.698 121.135 120.400 0.063 0.000 2.375 336 D HA 0.263 4.905 4.640 0.002 0.000 0.247 336 D C -0.898 175.470 176.300 0.113 0.000 1.061 336 D CA -0.421 53.625 54.000 0.077 0.000 0.834 336 D CB 0.836 41.681 40.800 0.076 0.000 1.247 336 D HN -0.100 nan 8.370 nan 0.000 0.489 337 D N 3.295 123.773 120.400 0.130 0.000 2.451 337 D HA 0.032 4.673 4.640 0.002 0.000 0.254 337 D C 0.744 177.220 176.300 0.292 0.000 1.204 337 D CA 0.226 54.355 54.000 0.215 0.000 0.896 337 D CB 1.045 41.976 40.800 0.217 0.000 1.136 337 D HN 0.291 nan 8.370 nan 0.000 0.499 338 K N 1.739 122.319 120.400 0.300 0.000 2.329 338 K HA 0.149 4.470 4.320 0.002 0.000 0.198 338 K C 0.308 177.114 176.600 0.345 0.000 1.085 338 K CA 0.144 56.600 56.287 0.283 0.000 0.961 338 K CB 0.755 33.372 32.500 0.195 0.000 0.971 338 K HN 0.422 nan 8.250 nan 0.000 0.502 339 F N 1.245 121.317 119.950 0.203 0.000 2.622 339 F HA 0.362 4.890 4.527 0.001 0.000 0.318 339 F C -1.829 174.118 175.800 0.245 0.000 1.135 339 F CA -1.220 56.859 58.000 0.132 0.000 1.015 339 F CB 1.325 40.350 39.000 0.041 0.000 1.275 339 F HN 0.072 nan 8.300 nan 0.000 0.457 340 Y N 2.922 123.098 120.300 -0.207 0.000 2.625 340 Y HA 0.809 5.361 4.550 0.002 0.000 0.338 340 Y C -2.170 173.638 175.900 -0.152 0.000 1.123 340 Y CA -1.811 56.266 58.100 -0.038 0.000 1.046 340 Y CB 1.095 39.577 38.460 0.037 0.000 1.299 340 Y HN 0.312 nan 8.280 nan 0.000 0.464 341 V N 2.983 123.051 119.914 0.258 0.000 2.357 341 V HA 0.357 4.478 4.120 0.002 0.000 0.284 341 V C -0.157 176.067 176.094 0.218 0.000 1.018 341 V CA -1.202 61.218 62.300 0.201 0.000 0.841 341 V CB 1.130 33.063 31.823 0.184 0.000 0.991 341 V HN 0.733 nan 8.190 nan 0.000 0.437 342 K N 6.264 126.792 120.400 0.213 0.000 2.276 342 K HA 0.202 4.523 4.320 0.002 0.000 0.259 342 K C -1.377 175.263 176.600 0.066 0.000 1.001 342 K CA -1.269 55.096 56.287 0.130 0.000 0.927 342 K CB 0.620 33.190 32.500 0.116 0.000 0.969 342 K HN 0.367 nan 8.250 nan 0.000 0.490 343 P HA -0.190 nan 4.420 nan 0.000 0.223 343 P C 0.280 177.590 177.300 0.016 0.000 1.144 343 P CA 1.367 64.477 63.100 0.016 0.000 0.783 343 P CB 0.105 31.806 31.700 0.001 0.000 0.771 344 D N -1.473 118.939 120.400 0.021 0.000 2.340 344 D HA 0.066 4.708 4.640 0.002 0.000 0.220 344 D C 1.521 177.835 176.300 0.023 0.000 1.039 344 D CA 0.686 54.695 54.000 0.016 0.000 0.866 344 D CB -0.654 40.151 40.800 0.008 0.000 0.913 344 D HN 0.245 nan 8.370 nan 0.000 0.523 345 G N -0.499 108.325 108.800 0.041 0.000 2.213 345 G HA2 -0.171 3.791 3.960 0.002 0.000 0.236 345 G HA3 -0.171 3.791 3.960 0.002 0.000 0.236 345 G C 0.702 175.650 174.900 0.080 0.000 0.991 345 G CA 0.045 45.181 45.100 0.059 0.000 0.629 345 G HN 0.777 nan 8.290 nan 0.000 0.517 346 G N 0.583 109.407 108.800 0.040 0.000 2.441 346 G HA2 0.618 4.580 3.960 0.002 0.000 0.243 346 G HA3 0.618 4.580 3.960 0.002 0.000 0.243 346 G C -0.007 174.895 174.900 0.004 0.000 1.281 346 G CA 0.324 45.411 45.100 -0.022 0.000 0.854 346 G HN 1.320 nan 8.290 nan 0.000 0.560 347 F N 0.921 120.799 119.950 -0.120 0.000 2.541 347 F HA 0.779 5.307 4.527 0.001 0.000 0.331 347 F C -1.050 174.515 175.800 -0.392 0.000 1.057 347 F CA -2.418 55.400 58.000 -0.304 0.000 0.975 347 F CB 1.731 40.513 39.000 -0.364 0.000 1.246 347 F HN 0.474 nan 8.300 nan 0.000 0.484 348 Y N 1.581 121.454 120.300 -0.712 0.000 2.361 348 Y HA 0.754 5.306 4.550 0.002 0.000 0.337 348 Y C -1.418 174.136 175.900 -0.577 0.000 0.965 348 Y CA -1.258 56.386 58.100 -0.758 0.000 1.091 348 Y CB 1.480 39.165 38.460 -1.291 0.000 1.182 348 Y HN 1.070 nan 8.280 nan 0.000 0.450 349 A N 6.300 128.601 122.820 -0.866 0.000 2.331 349 A HA 0.398 4.719 4.320 0.002 0.000 0.320 349 A C 0.288 177.352 177.584 -0.866 0.000 1.138 349 A CA -0.837 50.892 52.037 -0.512 0.000 0.790 349 A CB 1.379 20.392 19.000 0.022 0.000 1.206 349 A HN 0.968 nan 8.150 nan 0.000 0.470 350 K N 0.593 120.709 120.400 -0.472 0.000 2.366 350 K HA 0.024 4.345 4.320 0.002 0.000 0.198 350 K C -0.052 176.488 176.600 -0.100 0.000 1.044 350 K CA 1.076 57.222 56.287 -0.235 0.000 0.973 350 K CB 0.161 32.736 32.500 0.124 0.000 0.767 350 K HN 0.754 nan 8.250 nan 0.000 0.475 351 E N -0.287 119.866 120.200 -0.077 0.000 2.446 351 E HA 0.154 4.505 4.350 0.002 0.000 0.276 351 E C -1.020 175.565 176.600 -0.025 0.000 0.969 351 E CA -0.653 55.730 56.400 -0.028 0.000 0.800 351 E CB 1.394 31.095 29.700 0.001 0.000 1.341 351 E HN -0.127 nan 8.360 nan 0.000 0.460 352 T N 1.385 115.931 114.554 -0.012 0.000 2.891 352 T HA 0.183 4.534 4.350 0.002 0.000 0.296 352 T C 0.037 174.735 174.700 -0.004 0.000 1.025 352 T CA 0.611 62.707 62.100 -0.006 0.000 1.149 352 T CB 0.126 68.992 68.868 -0.002 0.000 1.007 352 T HN 0.254 nan 8.240 nan 0.000 0.528 353 S N 1.825 117.526 115.700 0.002 0.000 2.709 353 S HA 0.671 5.142 4.470 0.002 0.000 0.302 353 S C -0.800 173.798 174.600 -0.004 0.000 1.127 353 S CA -0.959 57.241 58.200 -0.000 0.000 0.905 353 S CB 2.265 65.477 63.200 0.019 0.000 1.151 353 S HN 0.772 nan 8.310 nan 0.000 0.510 354 Q N 0.713 120.503 119.800 -0.016 0.000 2.315 354 Q HA 0.638 4.980 4.340 0.002 0.000 0.273 354 Q C -2.108 173.878 176.000 -0.023 0.000 1.053 354 Q CA -0.473 55.320 55.803 -0.016 0.000 0.817 354 Q CB 1.241 29.967 28.738 -0.020 0.000 1.326 354 Q HN 0.687 nan 8.270 nan 0.000 0.423 355 I N 2.748 123.310 120.570 -0.014 0.000 2.436 355 I HA 0.258 4.429 4.170 0.002 0.000 0.289 355 I C -0.712 175.397 176.117 -0.014 0.000 1.010 355 I CA -0.731 60.558 61.300 -0.018 0.000 1.098 355 I CB 1.906 39.901 38.000 -0.009 0.000 1.266 355 I HN 0.596 nan 8.210 nan 0.000 0.434 356 D N 5.665 126.054 120.400 -0.018 0.000 3.085 356 D HA 0.427 5.068 4.640 0.002 0.000 0.243 356 D C 0.367 176.661 176.300 -0.010 0.000 1.232 356 D CA 0.414 54.405 54.000 -0.014 0.000 0.913 356 D CB 0.540 41.330 40.800 -0.017 0.000 1.108 356 D HN 0.804 nan 8.370 nan 0.000 0.468 357 G N -0.255 108.542 108.800 -0.006 0.000 2.348 357 G HA2 0.148 4.109 3.960 0.002 0.000 0.296 357 G HA3 0.148 4.109 3.960 0.002 0.000 0.296 357 G C -0.986 173.914 174.900 0.001 0.000 1.258 357 G CA -0.970 44.129 45.100 -0.003 0.000 0.868 357 G HN 0.186 nan 8.290 nan 0.000 0.488 358 N N -1.177 117.526 118.700 0.004 0.000 2.458 358 N HA 0.636 5.377 4.740 0.002 0.000 0.271 358 N C -0.925 174.591 175.510 0.011 0.000 1.210 358 N CA -0.444 52.611 53.050 0.008 0.000 0.978 358 N CB 1.932 40.425 38.487 0.009 0.000 1.206 358 N HN 0.441 nan 8.380 nan 0.000 0.536 359 L N 0.778 122.011 121.223 0.016 0.000 2.349 359 L HA 0.371 4.712 4.340 0.002 0.000 0.278 359 L C -0.696 176.186 176.870 0.019 0.000 0.996 359 L CA -0.575 54.279 54.840 0.022 0.000 0.825 359 L CB 1.052 43.130 42.059 0.031 0.000 1.243 359 L HN 0.417 nan 8.230 nan 0.000 0.412 360 K N 5.477 125.888 120.400 0.019 0.000 2.258 360 K HA 0.659 4.980 4.320 0.002 0.000 0.284 360 K C -1.280 175.327 176.600 0.012 0.000 1.051 360 K CA -0.448 55.848 56.287 0.015 0.000 0.923 360 K CB 0.597 33.105 32.500 0.014 0.000 1.046 360 K HN 0.614 nan 8.250 nan 0.000 0.474 361 L N 0.739 121.965 121.223 0.004 0.000 2.828 361 L HA 0.599 4.940 4.340 0.002 0.000 0.264 361 L C -1.403 175.455 176.870 -0.019 0.000 1.106 361 L CA -1.232 53.600 54.840 -0.013 0.000 0.955 361 L CB -0.011 42.032 42.059 -0.027 0.000 1.558 361 L HN 0.303 nan 8.230 nan 0.000 0.386 362 K N 0.616 120.990 120.400 -0.043 0.000 2.126 362 K HA 0.360 4.681 4.320 0.002 0.000 0.257 362 K C -0.847 175.729 176.600 -0.038 0.000 1.007 362 K CA -0.463 55.801 56.287 -0.038 0.000 0.928 362 K CB 0.264 32.732 32.500 -0.054 0.000 1.013 362 K HN 0.637 nan 8.250 nan 0.000 0.473 363 D N 2.977 123.373 120.400 -0.007 0.000 2.443 363 D HA 0.057 4.699 4.640 0.002 0.000 0.239 363 D C -2.022 174.252 176.300 -0.043 0.000 1.136 363 D CA -0.905 53.096 54.000 0.003 0.000 0.879 363 D CB 0.084 40.924 40.800 0.067 0.000 1.195 363 D HN 0.209 nan 8.370 nan 0.000 0.443 364 P HA 0.052 nan 4.420 nan 0.000 0.268 364 P C 0.463 177.758 177.300 -0.009 0.000 1.205 364 P CA -0.222 62.834 63.100 -0.073 0.000 0.771 364 P CB 1.185 32.723 31.700 -0.269 0.000 0.858 365 I N 0.749 121.456 120.570 0.228 0.000 3.132 365 I HA 0.118 4.289 4.170 0.002 0.000 0.255 365 I C 1.409 177.463 176.117 -0.105 0.000 1.118 365 I CA 0.359 61.704 61.300 0.075 0.000 1.463 365 I CB -1.337 36.739 38.000 0.128 0.000 1.356 365 I HN 0.294 nan 8.210 nan 0.000 0.463 366 A N 1.339 123.914 122.820 -0.408 0.000 2.271 366 A HA 0.269 4.591 4.320 0.002 0.000 0.288 366 A C 0.976 178.347 177.584 -0.355 0.000 1.094 366 A CA -0.289 51.445 52.037 -0.505 0.000 0.828 366 A CB 0.249 18.757 19.000 -0.821 0.000 1.091 366 A HN 0.287 nan 8.150 nan 0.000 0.493 367 N N 0.674 119.238 118.700 -0.227 0.000 2.289 367 N HA -0.137 4.604 4.740 0.002 0.000 0.184 367 N C 0.538 175.975 175.510 -0.122 0.000 1.016 367 N CA 1.654 54.620 53.050 -0.140 0.000 0.872 367 N CB -0.093 38.342 38.487 -0.087 0.000 0.973 367 N HN 0.793 nan 8.380 nan 0.000 0.433 368 D N -1.138 119.169 120.400 -0.156 0.000 2.342 368 D HA -0.022 4.619 4.640 0.002 0.000 0.221 368 D C -0.094 176.209 176.300 0.004 0.000 1.101 368 D CA -0.151 53.804 54.000 -0.074 0.000 0.837 368 D CB -0.973 39.794 40.800 -0.055 0.000 0.938 368 D HN 0.300 nan 8.370 nan 0.000 0.508 369 H N 0.209 119.228 119.070 -0.086 0.000 2.582 369 H HA 0.517 5.075 4.556 0.003 0.000 0.345 369 H C 0.335 175.603 175.328 -0.101 0.000 1.104 369 H CA -0.940 55.050 56.048 -0.097 0.000 1.390 369 H CB 1.271 30.964 29.762 -0.115 0.000 1.461 369 H HN 0.126 nan 8.280 nan 0.000 0.551 370 A N 2.317 125.159 122.820 0.036 0.000 2.546 370 A HA 0.344 4.666 4.320 0.002 0.000 0.243 370 A C 0.372 177.935 177.584 -0.033 0.000 1.063 370 A CA -0.083 51.951 52.037 -0.005 0.000 0.757 370 A CB -0.243 18.751 19.000 -0.011 0.000 0.991 370 A HN 0.792 nan 8.150 nan 0.000 0.503 371 A N 3.254 126.057 122.820 -0.028 0.000 2.401 371 A HA 0.563 4.884 4.320 0.002 0.000 0.259 371 A C 0.949 178.557 177.584 0.041 0.000 1.103 371 A CA 0.297 52.323 52.037 -0.019 0.000 0.789 371 A CB -0.247 18.798 19.000 0.074 0.000 1.035 371 A HN 1.374 nan 8.150 nan 0.000 0.491 372 T N 0.020 114.618 114.554 0.073 0.000 2.874 372 T HA 0.291 4.642 4.350 0.002 0.000 0.281 372 T C 1.111 175.877 174.700 0.111 0.000 0.994 372 T CA -0.215 61.934 62.100 0.081 0.000 1.015 372 T CB 1.103 70.017 68.868 0.076 0.000 1.028 372 T HN 0.711 nan 8.240 nan 0.000 0.523 373 K N 0.675 121.119 120.400 0.072 0.000 2.032 373 K HA -0.159 4.163 4.320 0.002 0.000 0.209 373 K C 2.456 179.093 176.600 0.061 0.000 1.048 373 K CA 1.430 57.752 56.287 0.059 0.000 0.927 373 K CB -0.933 31.589 32.500 0.037 0.000 0.712 373 K HN 0.731 nan 8.250 nan 0.000 0.441 374 A N 0.736 123.595 122.820 0.065 0.000 1.884 374 A HA -0.266 4.056 4.320 0.002 0.000 0.219 374 A C 2.127 179.754 177.584 0.070 0.000 1.197 374 A CA 1.955 54.028 52.037 0.059 0.000 0.637 374 A CB -1.222 17.816 19.000 0.064 0.000 0.827 374 A HN 0.640 nan 8.150 nan 0.000 0.450 375 Y N 0.592 120.897 120.300 0.010 0.000 2.097 375 Y HA -0.205 4.346 4.550 0.001 0.000 0.282 375 Y C 2.440 178.346 175.900 0.010 0.000 1.152 375 Y CA 2.072 60.179 58.100 0.011 0.000 1.136 375 Y CB -0.483 37.986 38.460 0.016 0.000 0.975 375 Y HN 0.071 nan 8.280 nan 0.000 0.498 376 V N 0.617 120.569 119.914 0.064 0.000 2.255 376 V HA -0.339 3.782 4.120 0.002 0.000 0.247 376 V C 1.996 178.040 176.094 -0.083 0.000 1.051 376 V CA 2.327 64.618 62.300 -0.016 0.000 1.018 376 V CB -0.739 31.122 31.823 0.062 0.000 0.641 376 V HN 0.393 nan 8.190 nan 0.000 0.445 377 D N 0.482 120.855 120.400 -0.045 0.000 2.218 377 D HA -0.083 4.559 4.640 0.002 0.000 0.204 377 D C 2.166 178.419 176.300 -0.077 0.000 0.976 377 D CA 1.453 55.427 54.000 -0.044 0.000 0.853 377 D CB -0.520 40.269 40.800 -0.018 0.000 0.939 377 D HN 0.489 nan 8.370 nan 0.000 0.481 378 G N 0.737 109.465 108.800 -0.120 0.000 2.403 378 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 378 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 378 G C 1.540 176.335 174.900 -0.175 0.000 1.154 378 G CA 0.323 45.340 45.100 -0.139 0.000 0.784 378 G HN 0.136 nan 8.290 nan 0.000 0.538 379 E N 0.541 120.585 120.200 -0.259 0.000 2.072 379 E HA -0.053 4.298 4.350 0.002 0.000 0.190 379 E C 2.862 179.391 176.600 -0.119 0.000 0.982 379 E CA 0.545 56.815 56.400 -0.217 0.000 0.803 379 E CB -0.656 28.876 29.700 -0.280 0.000 0.755 379 E HN 0.281 nan 8.360 nan 0.000 0.453 380 V N 2.234 122.090 119.914 -0.097 0.000 2.392 380 V HA -0.220 3.902 4.120 0.002 0.000 0.249 380 V C 2.525 178.590 176.094 -0.048 0.000 1.059 380 V CA 1.769 64.035 62.300 -0.057 0.000 1.051 380 V CB -0.411 31.387 31.823 -0.041 0.000 0.658 380 V HN 0.251 nan 8.190 nan 0.000 0.455 381 E N 0.681 120.848 120.200 -0.054 0.000 2.085 381 E HA -0.257 4.094 4.350 0.002 0.000 0.194 381 E C 2.253 178.830 176.600 -0.039 0.000 0.994 381 E CA 1.601 57.977 56.400 -0.041 0.000 0.801 381 E CB -0.080 29.596 29.700 -0.041 0.000 0.743 381 E HN 0.591 nan 8.360 nan 0.000 0.453 382 K N 0.049 120.420 120.400 -0.049 0.000 2.097 382 K HA -0.055 4.267 4.320 0.002 0.000 0.205 382 K C 2.401 178.982 176.600 -0.032 0.000 1.050 382 K CA 0.906 57.169 56.287 -0.040 0.000 0.938 382 K CB -0.070 32.401 32.500 -0.049 0.000 0.718 382 K HN 0.165 nan 8.250 nan 0.000 0.442 383 L N 0.682 121.885 121.223 -0.034 0.000 2.093 383 L HA -0.151 4.191 4.340 0.002 0.000 0.208 383 L C 2.403 179.261 176.870 -0.020 0.000 1.085 383 L CA 0.844 55.669 54.840 -0.025 0.000 0.755 383 L CB -0.310 41.734 42.059 -0.026 0.000 0.904 383 L HN 0.018 nan 8.230 nan 0.000 0.435 384 K N 0.765 121.152 120.400 -0.021 0.000 2.097 384 K HA -0.104 4.217 4.320 0.002 0.000 0.206 384 K C 2.029 178.620 176.600 -0.014 0.000 1.049 384 K CA 1.582 57.859 56.287 -0.016 0.000 0.933 384 K CB -0.428 32.062 32.500 -0.017 0.000 0.717 384 K HN 0.236 nan 8.250 nan 0.000 0.442 385 A N -0.051 122.759 122.820 -0.016 0.000 1.855 385 A HA 0.171 4.492 4.320 0.002 0.000 0.215 385 A C 0.504 178.080 177.584 -0.012 0.000 1.191 385 A CA 1.539 53.568 52.037 -0.014 0.000 0.613 385 A CB -0.083 18.908 19.000 -0.015 0.000 0.829 385 A HN 0.322 nan 8.150 nan 0.000 0.442 386 L N 0.000 121.215 121.223 -0.014 0.000 2.949 386 L HA 0.000 4.341 4.340 0.002 0.000 0.249 386 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 386 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 386 L HN 0.000 nan 8.230 nan 0.000 0.502