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 1q7l_1_B DATA FIRST_RESID 321 DATA SEQUENCE NPWWAAFSRV CKDMNLTLEP EIMPAAGDNR YIRAVGVPAL GFSPMNRTPV DATA SEQUENCE LLHDHDERLH EAVFLRGVDI YTRLLPALAS VPALPSDS 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 321 N HA 0.000 nan 4.740 nan 0.000 0.220 321 N C 0.000 175.545 175.510 0.059 0.000 1.280 321 N CA 0.000 53.119 53.050 0.115 0.000 0.885 321 N CB 0.000 38.607 38.487 0.200 0.000 1.341 322 P HA -0.011 nan 4.420 nan 0.000 0.221 322 P C 1.040 178.183 177.300 -0.261 0.000 1.150 322 P CA 0.899 63.814 63.100 -0.309 0.000 0.800 322 P CB 0.209 31.554 31.700 -0.593 0.000 0.787 323 W N -0.934 120.434 121.300 0.112 0.000 2.407 323 W HA 0.023 4.680 4.660 -0.005 0.000 0.305 323 W C 2.835 179.469 176.519 0.192 0.000 1.196 323 W CA -0.043 57.380 57.345 0.128 0.000 1.311 323 W CB -1.450 28.078 29.460 0.114 0.000 1.135 323 W HN -0.026 nan 8.180 nan 0.000 0.514 324 W N 1.644 123.080 121.300 0.226 0.000 2.342 324 W HA -0.249 4.411 4.660 0.000 0.000 0.297 324 W C 2.080 178.673 176.519 0.124 0.000 1.213 324 W CA 1.993 59.414 57.345 0.128 0.000 1.251 324 W CB -0.459 29.036 29.460 0.059 0.000 1.136 324 W HN -0.070 nan 8.180 nan 0.000 0.526 325 A N 1.120 123.963 122.820 0.038 0.000 1.883 325 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 325 A C 2.133 179.637 177.584 -0.134 0.000 1.186 325 A CA 2.781 54.748 52.037 -0.115 0.000 0.624 325 A CB -1.370 17.599 19.000 -0.051 0.000 0.822 325 A HN 0.345 nan 8.150 nan 0.000 0.444 326 A N -1.508 121.290 122.820 -0.036 0.000 1.898 326 A HA 0.013 4.331 4.320 -0.003 0.000 0.216 326 A C 2.060 179.616 177.584 -0.047 0.000 1.181 326 A CA 1.508 53.529 52.037 -0.028 0.000 0.620 326 A CB -0.695 18.330 19.000 0.042 0.000 0.819 326 A HN 0.641 nan 8.150 nan 0.000 0.442 327 F N 1.232 121.092 119.950 -0.149 0.000 2.102 327 F HA -0.161 4.364 4.527 -0.003 0.000 0.298 327 F C 2.573 178.127 175.800 -0.410 0.000 1.105 327 F CA 1.986 59.844 58.000 -0.237 0.000 1.239 327 F CB -0.284 38.620 39.000 -0.160 0.000 0.991 327 F HN 0.192 nan 8.300 nan 0.000 0.474 328 S N 0.114 115.590 115.700 -0.374 0.000 2.383 328 S HA -0.174 4.294 4.470 -0.003 0.000 0.227 328 S C 2.080 176.466 174.600 -0.356 0.000 1.026 328 S CA 1.125 58.999 58.200 -0.543 0.000 0.981 328 S CB -0.381 62.307 63.200 -0.854 0.000 0.818 328 S HN 0.399 nan 8.310 nan 0.000 0.472 329 R N 0.986 121.318 120.500 -0.279 0.000 2.066 329 R HA -0.061 4.277 4.340 -0.003 0.000 0.232 329 R C 2.037 178.211 176.300 -0.210 0.000 1.131 329 R CA 1.345 57.324 56.100 -0.202 0.000 0.955 329 R CB -0.445 29.764 30.300 -0.151 0.000 0.851 329 R HN 0.241 nan 8.270 nan 0.000 0.432 330 V N 0.453 120.214 119.914 -0.255 0.000 2.332 330 V HA -0.346 3.772 4.120 -0.003 0.000 0.248 330 V C 2.519 178.434 176.094 -0.298 0.000 1.055 330 V CA 1.876 64.015 62.300 -0.269 0.000 1.038 330 V CB -0.475 31.145 31.823 -0.338 0.000 0.651 330 V HN 0.559 nan 8.190 nan 0.000 0.450 331 C N -0.452 118.612 119.300 -0.394 0.000 2.425 331 C HA -0.129 4.329 4.460 -0.003 0.000 0.277 331 C C 2.723 177.596 174.990 -0.194 0.000 1.280 331 C CA 0.789 59.614 59.018 -0.322 0.000 1.744 331 C CB -0.992 26.535 27.740 -0.355 0.000 1.989 331 C HN 0.539 nan 8.230 nan 0.000 0.491 332 K N 0.726 121.019 120.400 -0.179 0.000 2.057 332 K HA -0.132 4.186 4.320 -0.003 0.000 0.206 332 K C 1.543 178.079 176.600 -0.107 0.000 1.050 332 K CA 1.443 57.657 56.287 -0.122 0.000 0.935 332 K CB -0.299 32.132 32.500 -0.115 0.000 0.715 332 K HN 0.452 nan 8.250 nan 0.000 0.439 333 D N 0.774 121.102 120.400 -0.120 0.000 2.149 333 D HA -0.161 4.477 4.640 -0.003 0.000 0.198 333 D C 1.631 177.877 176.300 -0.089 0.000 0.990 333 D CA 1.391 55.333 54.000 -0.097 0.000 0.839 333 D CB -0.018 40.720 40.800 -0.103 0.000 0.948 333 D HN 0.234 nan 8.370 nan 0.000 0.460 334 M N -0.511 119.024 119.600 -0.108 0.000 2.561 334 M HA 0.027 4.505 4.480 -0.003 0.000 0.238 334 M C 0.123 176.380 176.300 -0.072 0.000 1.131 334 M CA -0.018 55.228 55.300 -0.091 0.000 1.046 334 M CB 0.116 32.649 32.600 -0.112 0.000 1.532 334 M HN -0.158 nan 8.290 nan 0.000 0.497 335 N N 1.631 120.288 118.700 -0.070 0.000 2.754 335 N HA -0.138 4.600 4.740 -0.003 0.000 0.248 335 N C -1.240 174.245 175.510 -0.042 0.000 1.093 335 N CA 0.509 53.529 53.050 -0.050 0.000 0.699 335 N CB -1.353 37.112 38.487 -0.037 0.000 1.016 335 N HN 0.376 nan 8.380 nan 0.000 0.552 336 L N 0.345 121.534 121.223 -0.056 0.000 2.292 336 L HA 0.344 4.682 4.340 -0.003 0.000 0.284 336 L C 0.790 177.655 176.870 -0.010 0.000 1.065 336 L CA -0.482 54.340 54.840 -0.030 0.000 0.806 336 L CB 1.322 43.353 42.059 -0.046 0.000 1.175 336 L HN 0.007 nan 8.230 nan 0.000 0.431 337 T N 4.825 119.391 114.554 0.019 0.000 2.749 337 T HA 0.453 4.801 4.350 -0.003 0.000 0.295 337 T C 0.097 174.843 174.700 0.078 0.000 0.936 337 T CA -0.241 61.881 62.100 0.037 0.000 1.060 337 T CB 0.442 69.332 68.868 0.036 0.000 0.904 337 T HN 0.281 nan 8.240 nan 0.000 0.500 338 L N 3.496 124.778 121.223 0.099 0.000 2.334 338 L HA 0.485 4.823 4.340 -0.003 0.000 0.275 338 L C 0.487 177.452 176.870 0.158 0.000 1.036 338 L CA -0.691 54.250 54.840 0.168 0.000 0.807 338 L CB 1.483 43.678 42.059 0.227 0.000 1.231 338 L HN 0.588 nan 8.230 nan 0.000 0.438 339 E N 3.185 123.484 120.200 0.164 0.000 2.183 339 E HA 0.307 4.655 4.350 -0.003 0.000 0.250 339 E C -2.338 174.340 176.600 0.131 0.000 0.901 339 E CA -1.763 54.712 56.400 0.125 0.000 0.741 339 E CB 1.210 30.963 29.700 0.089 0.000 1.182 339 E HN 0.337 nan 8.360 nan 0.000 0.425 340 P HA 0.088 nan 4.420 nan 0.000 0.271 340 P C -0.555 176.748 177.300 0.004 0.000 1.216 340 P CA 0.038 63.170 63.100 0.053 0.000 0.771 340 P CB 0.871 32.564 31.700 -0.012 0.000 0.864 341 E N 1.377 121.565 120.200 -0.021 0.000 2.392 341 E HA 0.340 4.688 4.350 -0.003 0.000 0.269 341 E C 0.064 176.628 176.600 -0.060 0.000 0.924 341 E CA -1.005 55.378 56.400 -0.028 0.000 0.784 341 E CB 1.579 31.276 29.700 -0.006 0.000 1.292 341 E HN 0.363 nan 8.360 nan 0.000 0.447 342 I N -1.645 118.891 120.570 -0.056 0.000 2.892 342 I HA 0.154 4.322 4.170 -0.003 0.000 0.287 342 I C 0.501 176.581 176.117 -0.063 0.000 1.205 342 I CA -0.014 61.246 61.300 -0.067 0.000 1.409 342 I CB 0.167 38.134 38.000 -0.055 0.000 1.367 342 I HN 0.489 nan 8.210 nan 0.000 0.597 343 M N 6.792 126.348 119.600 -0.074 0.000 2.146 343 M HA 0.450 4.928 4.480 -0.003 0.000 0.357 343 M C -2.216 174.047 176.300 -0.062 0.000 1.261 343 M CA -1.791 53.468 55.300 -0.068 0.000 1.106 343 M CB 0.566 33.118 32.600 -0.081 0.000 1.612 343 M HN 0.633 nan 8.290 nan 0.000 0.470 344 P HA 0.132 nan 4.420 nan 0.000 0.272 344 P C -1.121 176.135 177.300 -0.074 0.000 1.223 344 P CA -0.280 62.787 63.100 -0.055 0.000 0.784 344 P CB 0.595 32.267 31.700 -0.046 0.000 0.923 345 A N 1.273 124.049 122.820 -0.073 0.000 3.135 345 A HA 0.547 4.865 4.320 -0.003 0.000 0.253 345 A C 0.422 177.934 177.584 -0.119 0.000 1.638 345 A CA 0.148 52.126 52.037 -0.098 0.000 1.295 345 A CB -1.315 17.641 19.000 -0.073 0.000 1.106 345 A HN 0.796 nan 8.150 nan 0.000 0.648 346 A N -0.684 122.054 122.820 -0.136 0.000 2.601 346 A HA 0.866 5.184 4.320 -0.003 0.000 0.291 346 A C 0.257 177.767 177.584 -0.124 0.000 1.075 346 A CA 0.109 52.073 52.037 -0.123 0.000 0.671 346 A CB 0.135 19.105 19.000 -0.049 0.000 1.277 346 A HN 2.370 nan 8.150 nan 0.000 0.417 347 G N 0.250 109.003 108.800 -0.078 0.000 2.757 347 G HA2 0.038 3.996 3.960 -0.003 0.000 0.638 347 G HA3 0.038 3.996 3.960 -0.003 0.000 0.638 347 G C 0.018 174.897 174.900 -0.034 0.000 1.344 347 G CA 0.475 45.563 45.100 -0.020 0.000 0.855 347 G HN 0.932 nan 8.290 nan 0.000 0.537 348 D N 0.223 120.653 120.400 0.049 0.000 2.123 348 D HA -0.106 4.532 4.640 -0.003 0.000 0.196 348 D C 2.274 178.592 176.300 0.031 0.000 0.992 348 D CA 1.489 55.552 54.000 0.104 0.000 0.833 348 D CB -0.143 40.704 40.800 0.080 0.000 0.954 348 D HN 0.354 nan 8.370 nan 0.000 0.455 349 N N 0.658 119.340 118.700 -0.029 0.000 2.364 349 N HA -0.122 4.616 4.740 -0.003 0.000 0.183 349 N C 1.676 177.109 175.510 -0.128 0.000 1.022 349 N CA 0.254 53.271 53.050 -0.055 0.000 0.883 349 N CB -0.185 38.273 38.487 -0.048 0.000 0.965 349 N HN 0.280 nan 8.380 nan 0.000 0.438 350 R N -0.101 120.239 120.500 -0.267 0.000 2.091 350 R HA -0.157 4.181 4.340 -0.003 0.000 0.238 350 R C 1.486 177.566 176.300 -0.367 0.000 1.136 350 R CA 1.456 57.310 56.100 -0.408 0.000 0.959 350 R CB -0.195 29.671 30.300 -0.724 0.000 0.856 350 R HN 0.340 nan 8.270 nan 0.000 0.437 351 Y N -0.241 120.054 120.300 -0.009 0.000 2.243 351 Y HA -0.070 4.480 4.550 -0.001 0.000 0.293 351 Y C 2.374 178.266 175.900 -0.014 0.000 1.124 351 Y CA 0.112 58.206 58.100 -0.010 0.000 1.159 351 Y CB 0.018 38.474 38.460 -0.007 0.000 1.008 351 Y HN 0.014 nan 8.280 nan 0.000 0.527 352 I N 0.231 120.858 120.570 0.096 0.000 2.226 352 I HA -0.252 3.916 4.170 -0.003 0.000 0.245 352 I C 2.249 178.370 176.117 0.006 0.000 1.100 352 I CA 1.465 62.789 61.300 0.041 0.000 1.374 352 I CB -0.755 37.254 38.000 0.016 0.000 1.057 352 I HN 0.290 nan 8.210 nan 0.000 0.413 353 R N 0.844 121.332 120.500 -0.020 0.000 2.075 353 R HA -0.035 4.303 4.340 -0.003 0.000 0.232 353 R C 2.236 178.528 176.300 -0.014 0.000 1.126 353 R CA 1.393 57.474 56.100 -0.031 0.000 0.963 353 R CB -0.757 29.511 30.300 -0.054 0.000 0.858 353 R HN 0.340 nan 8.270 nan 0.000 0.435 354 A N 1.076 123.893 122.820 -0.005 0.000 2.019 354 A HA -0.097 4.221 4.320 -0.003 0.000 0.219 354 A C 2.012 179.613 177.584 0.028 0.000 1.164 354 A CA 1.527 53.572 52.037 0.014 0.000 0.644 354 A CB -0.339 18.684 19.000 0.039 0.000 0.805 354 A HN 0.224 nan 8.150 nan 0.000 0.449 355 V N -4.147 115.787 119.914 0.033 0.000 3.514 355 V HA 0.564 4.681 4.120 -0.003 0.000 0.301 355 V C 1.132 177.235 176.094 0.015 0.000 1.346 355 V CA 0.617 62.933 62.300 0.027 0.000 1.156 355 V CB -0.802 31.041 31.823 0.032 0.000 1.029 355 V HN 1.384 nan 8.190 nan 0.000 0.428 356 G N -0.283 108.522 108.800 0.009 0.000 2.159 356 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.227 356 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.227 356 G C -0.024 174.877 174.900 0.001 0.000 0.986 356 G CA -0.091 45.014 45.100 0.008 0.000 0.651 356 G HN 0.774 nan 8.290 nan 0.000 0.523 357 V N 2.613 122.518 119.914 -0.015 0.000 2.432 357 V HA 0.443 4.561 4.120 -0.003 0.000 0.275 357 V C -1.345 174.710 176.094 -0.065 0.000 1.043 357 V CA -1.455 60.818 62.300 -0.044 0.000 0.925 357 V CB 1.333 33.121 31.823 -0.058 0.000 0.985 357 V HN 0.164 nan 8.190 nan 0.000 0.466 358 P HA 0.426 nan 4.420 nan 0.000 0.269 358 P C -0.583 176.628 177.300 -0.149 0.000 1.209 358 P CA 0.097 63.147 63.100 -0.083 0.000 0.776 358 P CB 0.756 32.426 31.700 -0.050 0.000 0.876 359 A N 2.163 124.925 122.820 -0.097 0.000 2.612 359 A HA 0.742 5.060 4.320 -0.003 0.000 0.293 359 A C -1.688 175.850 177.584 -0.077 0.000 1.075 359 A CA -0.581 51.399 52.037 -0.095 0.000 0.680 359 A CB 0.927 19.884 19.000 -0.072 0.000 1.279 359 A HN 0.408 nan 8.150 nan 0.000 0.411 360 L N 0.464 121.645 121.223 -0.071 0.000 2.354 360 L HA 0.767 5.105 4.340 -0.003 0.000 0.264 360 L C 0.550 177.412 176.870 -0.015 0.000 1.008 360 L CA -0.942 53.843 54.840 -0.093 0.000 0.819 360 L CB 2.500 44.420 42.059 -0.232 0.000 1.339 360 L HN 0.915 nan 8.230 nan 0.000 0.420 361 G N 1.003 109.808 108.800 0.008 0.000 2.335 361 G HA2 0.601 4.559 3.960 -0.003 0.000 0.314 361 G HA3 0.601 4.559 3.960 -0.003 0.000 0.314 361 G C -1.614 173.410 174.900 0.206 0.000 1.129 361 G CA -0.159 44.991 45.100 0.082 0.000 0.912 361 G HN 0.409 nan 8.290 nan 0.000 0.443 362 F N 2.211 122.210 119.950 0.081 0.000 2.622 362 F HA 0.576 5.100 4.527 -0.005 0.000 0.318 362 F C -0.723 175.186 175.800 0.183 0.000 1.135 362 F CA -0.644 57.442 58.000 0.143 0.000 1.015 362 F CB 1.949 41.093 39.000 0.240 0.000 1.275 362 F HN 0.409 nan 8.300 nan 0.000 0.457 363 S N 6.221 121.582 115.700 -0.566 0.000 2.647 363 S HA 0.419 4.887 4.470 -0.003 0.000 0.300 363 S C -2.731 171.347 174.600 -0.870 0.000 1.129 363 S CA -1.130 56.768 58.200 -0.504 0.000 1.029 363 S CB 1.968 65.067 63.200 -0.168 0.000 1.007 363 S HN 0.460 nan 8.310 nan 0.000 0.484 364 P HA 0.229 nan 4.420 nan 0.000 0.230 364 P C -1.020 176.159 177.300 -0.202 0.000 1.791 364 P CA 0.012 62.787 63.100 -0.541 0.000 1.020 364 P CB -0.454 31.072 31.700 -0.291 0.000 1.977 365 M N 2.535 122.031 119.600 -0.173 0.000 2.043 365 M HA 0.261 4.739 4.480 -0.003 0.000 0.322 365 M C 0.390 176.671 176.300 -0.031 0.000 0.962 365 M CA -0.389 54.878 55.300 -0.056 0.000 0.927 365 M CB 1.520 34.100 32.600 -0.032 0.000 1.466 365 M HN 0.148 nan 8.290 nan 0.000 0.412 366 N N 1.475 120.173 118.700 -0.004 0.000 2.531 366 N HA 0.620 5.358 4.740 -0.003 0.000 0.290 366 N C -0.583 174.932 175.510 0.008 0.000 1.257 366 N CA -1.002 52.054 53.050 0.009 0.000 0.863 366 N CB 1.147 39.646 38.487 0.019 0.000 1.320 366 N HN 0.560 nan 8.380 nan 0.000 0.538 367 R N -1.334 119.168 120.500 0.004 0.000 3.502 367 R HA -0.143 4.195 4.340 -0.003 0.000 0.266 367 R C -0.933 175.368 176.300 0.002 0.000 1.077 367 R CA 0.805 56.903 56.100 -0.003 0.000 0.718 367 R CB -2.285 28.005 30.300 -0.016 0.000 1.120 367 R HN 0.666 nan 8.270 nan 0.000 0.457 368 T N 1.186 115.744 114.554 0.006 0.000 2.879 368 T HA 0.384 4.732 4.350 -0.003 0.000 0.290 368 T C -1.991 172.710 174.700 0.001 0.000 0.993 368 T CA -1.128 60.978 62.100 0.011 0.000 0.975 368 T CB 2.212 71.091 68.868 0.018 0.000 0.981 368 T HN 0.026 nan 8.240 nan 0.000 0.439 369 P HA 0.218 nan 4.420 nan 0.000 0.269 369 P C -0.604 176.685 177.300 -0.018 0.000 1.215 369 P CA -0.408 62.685 63.100 -0.012 0.000 0.780 369 P CB 0.557 32.245 31.700 -0.018 0.000 0.898 370 V N 3.970 123.871 119.914 -0.021 0.000 2.370 370 V HA 0.050 4.168 4.120 -0.003 0.000 0.257 370 V C 1.256 177.328 176.094 -0.038 0.000 1.064 370 V CA 0.330 62.612 62.300 -0.029 0.000 0.975 370 V CB -0.468 31.337 31.823 -0.029 0.000 1.067 370 V HN 0.456 nan 8.190 nan 0.000 0.485 371 L N 5.440 126.640 121.223 -0.039 0.000 3.069 371 L HA 0.330 4.668 4.340 -0.003 0.000 0.271 371 L C 0.652 177.509 176.870 -0.021 0.000 1.201 371 L CA -0.240 54.574 54.840 -0.043 0.000 1.015 371 L CB 0.468 42.491 42.059 -0.060 0.000 1.371 371 L HN 0.589 nan 8.230 nan 0.000 0.574 372 L N -1.539 119.662 121.223 -0.037 0.000 2.559 372 L HA 0.078 4.416 4.340 -0.003 0.000 0.282 372 L C 0.598 177.497 176.870 0.049 0.000 1.232 372 L CA 0.324 55.152 54.840 -0.020 0.000 0.885 372 L CB -0.336 41.632 42.059 -0.152 0.000 1.131 372 L HN 0.439 nan 8.230 nan 0.000 0.498 373 H N -1.085 117.987 119.070 0.003 0.000 3.395 373 H HA -0.170 4.385 4.556 -0.002 0.000 0.222 373 H C -0.480 174.860 175.328 0.021 0.000 1.099 373 H CA 0.774 56.829 56.048 0.012 0.000 1.182 373 H CB -1.184 28.586 29.762 0.014 0.000 1.188 373 H HN 0.819 nan 8.280 nan 0.000 0.317 374 D N 0.361 120.832 120.400 0.118 0.000 2.326 374 D HA 0.187 4.825 4.640 -0.003 0.000 0.248 374 D C 0.530 176.863 176.300 0.055 0.000 1.001 374 D CA -0.574 53.474 54.000 0.079 0.000 0.961 374 D CB 0.708 41.505 40.800 -0.004 0.000 1.183 374 D HN 0.438 nan 8.370 nan 0.000 0.502 375 H N -1.247 117.841 119.070 0.030 0.000 2.871 375 H HA 0.151 4.705 4.556 -0.004 0.000 0.355 375 H C -0.232 175.107 175.328 0.019 0.000 1.092 375 H CA -0.137 55.923 56.048 0.020 0.000 1.420 375 H CB 0.304 30.075 29.762 0.015 0.000 1.400 375 H HN 0.127 nan 8.280 nan 0.000 0.604 376 D N -0.663 119.713 120.400 -0.041 0.000 2.911 376 D HA -0.228 4.410 4.640 -0.003 0.000 0.227 376 D C -0.190 176.051 176.300 -0.099 0.000 1.164 376 D CA 1.204 55.155 54.000 -0.081 0.000 0.782 376 D CB -1.216 39.518 40.800 -0.110 0.000 1.094 376 D HN 0.867 nan 8.370 nan 0.000 0.425 377 E N 0.743 120.903 120.200 -0.067 0.000 2.529 377 E HA 0.035 4.383 4.350 -0.003 0.000 0.259 377 E C 0.636 177.220 176.600 -0.027 0.000 0.966 377 E CA 0.340 56.717 56.400 -0.039 0.000 0.937 377 E CB 0.487 30.184 29.700 -0.005 0.000 0.923 377 E HN 0.397 nan 8.360 nan 0.000 0.468 378 R N 2.894 123.381 120.500 -0.021 0.000 2.692 378 R HA 0.616 4.954 4.340 -0.003 0.000 0.269 378 R C -1.969 174.335 176.300 0.007 0.000 1.030 378 R CA -1.051 55.041 56.100 -0.013 0.000 0.882 378 R CB 0.766 31.058 30.300 -0.013 0.000 1.250 378 R HN 0.352 nan 8.270 nan 0.000 0.465 379 L N 1.043 122.272 121.223 0.010 0.000 2.464 379 L HA 0.395 4.733 4.340 -0.003 0.000 0.266 379 L C -0.997 175.907 176.870 0.057 0.000 0.965 379 L CA -0.583 54.288 54.840 0.051 0.000 0.833 379 L CB 2.017 44.112 42.059 0.059 0.000 1.296 379 L HN 0.779 nan 8.230 nan 0.000 0.405 380 H N 3.291 122.384 119.070 0.038 0.000 2.764 380 H HA 0.092 4.646 4.556 -0.003 0.000 0.341 380 H C 0.614 175.992 175.328 0.084 0.000 1.072 380 H CA 1.018 57.092 56.048 0.043 0.000 1.444 380 H CB 1.303 31.087 29.762 0.036 0.000 1.458 380 H HN 0.902 nan 8.280 nan 0.000 0.572 381 E N 3.512 123.464 120.200 -0.413 0.000 2.153 381 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 381 E C 1.625 178.321 176.600 0.161 0.000 0.988 381 E CA 1.076 57.427 56.400 -0.081 0.000 0.811 381 E CB -0.017 29.585 29.700 -0.164 0.000 0.746 381 E HN 0.574 nan 8.360 nan 0.000 0.466 382 A N 1.297 124.297 122.820 0.300 0.000 2.014 382 A HA 0.002 4.320 4.320 -0.003 0.000 0.218 382 A C 2.417 180.132 177.584 0.219 0.000 1.163 382 A CA 0.942 53.152 52.037 0.288 0.000 0.652 382 A CB -0.368 18.822 19.000 0.317 0.000 0.808 382 A HN 0.190 nan 8.150 nan 0.000 0.449 383 V N -1.111 118.964 119.914 0.267 0.000 2.358 383 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 383 V C 2.235 178.412 176.094 0.139 0.000 1.047 383 V CA 1.939 64.332 62.300 0.155 0.000 1.035 383 V CB -0.973 30.938 31.823 0.148 0.000 0.658 383 V HN 0.652 nan 8.190 nan 0.000 0.452 384 F N 0.591 120.578 119.950 0.061 0.000 2.095 384 F HA -0.200 4.324 4.527 -0.004 0.000 0.298 384 F C 2.010 177.843 175.800 0.054 0.000 1.104 384 F CA 1.772 59.799 58.000 0.046 0.000 1.232 384 F CB -0.280 38.734 39.000 0.023 0.000 0.987 384 F HN 0.029 nan 8.300 nan 0.000 0.475 385 L N -0.143 121.062 121.223 -0.029 0.000 2.056 385 L HA -0.151 4.187 4.340 -0.003 0.000 0.207 385 L C 2.680 179.477 176.870 -0.120 0.000 1.078 385 L CA 1.225 55.995 54.840 -0.115 0.000 0.749 385 L CB -0.604 41.494 42.059 0.065 0.000 0.901 385 L HN 0.025 nan 8.230 nan 0.000 0.433 386 R N -0.151 120.321 120.500 -0.047 0.000 2.120 386 R HA -0.126 4.212 4.340 -0.003 0.000 0.234 386 R C 2.323 178.575 176.300 -0.080 0.000 1.123 386 R CA 1.203 57.277 56.100 -0.044 0.000 0.975 386 R CB -0.635 29.659 30.300 -0.011 0.000 0.866 386 R HN 0.445 nan 8.270 nan 0.000 0.446 387 G N 0.366 109.094 108.800 -0.120 0.000 2.418 387 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.217 387 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.217 387 G C 1.437 176.299 174.900 -0.063 0.000 1.158 387 G CA 0.749 45.780 45.100 -0.114 0.000 0.771 387 G HN 0.139 nan 8.290 nan 0.000 0.545 388 V N 1.467 121.267 119.914 -0.191 0.000 2.343 388 V HA -0.160 3.958 4.120 -0.003 0.000 0.247 388 V C 2.530 178.623 176.094 -0.002 0.000 1.051 388 V CA 2.077 64.328 62.300 -0.082 0.000 1.036 388 V CB -0.443 31.266 31.823 -0.191 0.000 0.654 388 V HN 0.250 nan 8.190 nan 0.000 0.451 389 D N 0.218 120.591 120.400 -0.046 0.000 2.117 389 D HA -0.128 4.510 4.640 -0.003 0.000 0.197 389 D C 2.087 178.366 176.300 -0.035 0.000 0.987 389 D CA 1.370 55.352 54.000 -0.030 0.000 0.829 389 D CB -0.245 40.532 40.800 -0.037 0.000 0.961 389 D HN 0.406 nan 8.370 nan 0.000 0.460 390 I N 0.044 120.573 120.570 -0.069 0.000 2.163 390 I HA -0.314 3.854 4.170 -0.003 0.000 0.243 390 I C 2.108 178.142 176.117 -0.138 0.000 1.085 390 I CA 1.100 62.320 61.300 -0.134 0.000 1.347 390 I CB -0.264 37.641 38.000 -0.158 0.000 1.044 390 I HN 0.007 nan 8.210 nan 0.000 0.408 391 Y N 0.849 121.153 120.300 0.005 0.000 2.293 391 Y HA -0.232 4.316 4.550 -0.003 0.000 0.291 391 Y C 2.976 178.870 175.900 -0.010 0.000 1.137 391 Y CA 1.698 59.807 58.100 0.017 0.000 1.202 391 Y CB -1.059 37.419 38.460 0.031 0.000 0.990 391 Y HN 0.321 nan 8.280 nan 0.000 0.537 392 T N -2.038 112.583 114.554 0.112 0.000 3.007 392 T HA -0.107 4.241 4.350 -0.003 0.000 0.270 392 T C 1.812 176.522 174.700 0.018 0.000 1.107 392 T CA 0.874 63.007 62.100 0.055 0.000 1.118 392 T CB -0.005 68.879 68.868 0.027 0.000 0.889 392 T HN 0.188 nan 8.240 nan 0.000 0.506 393 R N 0.342 120.832 120.500 -0.017 0.000 2.175 393 R HA 0.387 4.724 4.340 -0.003 0.000 0.202 393 R C 2.480 178.740 176.300 -0.067 0.000 1.018 393 R CA 0.284 56.352 56.100 -0.054 0.000 1.029 393 R CB -0.622 29.623 30.300 -0.092 0.000 0.959 393 R HN 0.404 nan 8.270 nan 0.000 0.480 394 L N 0.658 121.833 121.223 -0.079 0.000 2.056 394 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 394 L C 2.111 179.009 176.870 0.045 0.000 1.078 394 L CA 0.860 55.655 54.840 -0.074 0.000 0.749 394 L CB -0.444 41.559 42.059 -0.094 0.000 0.901 394 L HN 0.040 nan 8.230 nan 0.000 0.433 395 L N -0.078 121.201 121.223 0.093 0.000 2.017 395 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 395 L C -0.141 176.774 176.870 0.075 0.000 1.073 395 L CA 2.202 57.104 54.840 0.104 0.000 0.745 395 L CB -2.013 40.108 42.059 0.102 0.000 0.894 395 L HN 0.125 nan 8.230 nan 0.000 0.432 396 P HA -0.134 nan 4.420 nan 0.000 0.217 396 P C 1.528 178.851 177.300 0.039 0.000 1.150 396 P CA 1.743 64.864 63.100 0.036 0.000 0.832 396 P CB -0.027 31.682 31.700 0.014 0.000 0.787 397 A N -0.615 122.221 122.820 0.027 0.000 1.873 397 A HA -0.143 4.175 4.320 -0.003 0.000 0.215 397 A C 2.205 179.842 177.584 0.087 0.000 1.186 397 A CA 1.407 53.459 52.037 0.025 0.000 0.616 397 A CB -1.603 17.387 19.000 -0.016 0.000 0.823 397 A HN 0.098 nan 8.150 nan 0.000 0.442 398 L N -0.863 120.446 121.223 0.143 0.000 2.056 398 L HA -0.126 4.212 4.340 -0.003 0.000 0.207 398 L C 2.869 179.908 176.870 0.282 0.000 1.078 398 L CA 1.039 56.044 54.840 0.276 0.000 0.749 398 L CB -0.409 41.812 42.059 0.269 0.000 0.901 398 L HN 0.412 nan 8.230 nan 0.000 0.433 399 A N -1.458 121.466 122.820 0.174 0.000 2.206 399 A HA -0.017 4.301 4.320 -0.003 0.000 0.211 399 A C 2.035 179.690 177.584 0.119 0.000 1.158 399 A CA 0.996 53.122 52.037 0.148 0.000 0.761 399 A CB -0.176 18.882 19.000 0.097 0.000 0.801 399 A HN 0.336 nan 8.150 nan 0.000 0.473 400 S N -0.497 115.259 115.700 0.095 0.000 2.578 400 S HA 0.198 4.666 4.470 -0.003 0.000 0.231 400 S C 0.231 174.846 174.600 0.025 0.000 0.994 400 S CA -0.359 57.871 58.200 0.051 0.000 0.956 400 S CB 0.271 63.487 63.200 0.027 0.000 0.870 400 S HN 0.193 nan 8.310 nan 0.000 0.494 401 V N 4.946 124.880 119.914 0.033 0.000 2.540 401 V HA 0.089 4.207 4.120 -0.003 0.000 0.297 401 V C -1.832 174.216 176.094 -0.077 0.000 1.024 401 V CA -1.139 61.106 62.300 -0.091 0.000 1.105 401 V CB -0.212 31.434 31.823 -0.295 0.000 0.938 401 V HN 0.246 nan 8.190 nan 0.000 0.482 402 P HA 0.263 nan 4.420 nan 0.000 0.273 402 P C -0.309 176.957 177.300 -0.056 0.000 1.250 402 P CA -0.394 62.675 63.100 -0.053 0.000 0.793 402 P CB 0.414 32.082 31.700 -0.052 0.000 1.011 403 A N 1.206 124.013 122.820 -0.021 0.000 2.565 403 A HA 0.226 4.544 4.320 -0.003 0.000 0.237 403 A C 0.011 177.580 177.584 -0.025 0.000 1.053 403 A CA 0.444 52.479 52.037 -0.004 0.000 0.755 403 A CB -0.926 18.078 19.000 0.006 0.000 0.980 403 A HN 0.458 nan 8.150 nan 0.000 0.506 404 L N 2.849 124.066 121.223 -0.010 0.000 2.286 404 L HA 0.405 4.743 4.340 -0.003 0.000 0.265 404 L C -1.500 175.378 176.870 0.013 0.000 1.012 404 L CA -2.054 52.773 54.840 -0.020 0.000 0.818 404 L CB 1.594 43.639 42.059 -0.022 0.000 1.337 404 L HN 0.417 nan 8.230 nan 0.000 0.438 405 P HA -0.167 nan 4.420 nan 0.000 0.216 405 P C 1.345 178.670 177.300 0.042 0.000 1.150 405 P CA 1.301 64.415 63.100 0.022 0.000 0.843 405 P CB 0.120 31.830 31.700 0.017 0.000 0.787 406 S N -1.665 114.074 115.700 0.065 0.000 2.515 406 S HA -0.093 4.375 4.470 -0.003 0.000 0.231 406 S C 1.450 176.104 174.600 0.090 0.000 0.987 406 S CA 0.845 59.099 58.200 0.089 0.000 0.936 406 S CB -0.859 62.423 63.200 0.138 0.000 0.766 406 S HN 0.134 nan 8.310 nan 0.000 0.528 407 D N 2.231 122.681 120.400 0.083 0.000 2.347 407 D HA 0.054 4.692 4.640 -0.003 0.000 0.215 407 D C 1.297 177.629 176.300 0.052 0.000 0.976 407 D CA 0.629 54.675 54.000 0.077 0.000 0.884 407 D CB 0.075 40.920 40.800 0.075 0.000 0.915 407 D HN 0.641 nan 8.370 nan 0.000 0.526 408 S N 0.000 115.725 115.700 0.042 0.000 2.498 408 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 408 S CA 0.000 58.219 58.200 0.032 0.000 1.107 408 S CB 0.000 63.215 63.200 0.025 0.000 0.593 408 S HN 0.000 nan 8.310 nan 0.000 0.517