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 1p34_1_A DATA FIRST_RESID 438 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKAV TIMPKDIQLA RRIRGERA 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 438 P HA 0.000 nan 4.420 nan 0.000 0.216 438 P C 0.000 177.284 177.300 -0.027 0.000 1.155 438 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 438 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 439 H N 3.352 122.364 119.070 -0.097 0.000 2.620 439 H HA 0.526 5.082 4.556 -0.000 0.000 0.313 439 H C -0.590 174.618 175.328 -0.200 0.000 1.075 439 H CA 0.080 56.029 56.048 -0.165 0.000 1.397 439 H CB 1.310 30.951 29.762 -0.202 0.000 1.446 439 H HN 0.333 nan 8.280 nan 0.000 0.493 440 R N 4.762 124.946 120.500 -0.526 0.000 2.574 440 R HA 0.204 4.544 4.340 -0.000 0.000 0.288 440 R C -1.400 174.684 176.300 -0.359 0.000 1.004 440 R CA -0.728 55.204 56.100 -0.279 0.000 0.895 440 R CB 1.155 31.367 30.300 -0.146 0.000 1.191 440 R HN 0.440 nan 8.270 nan 0.000 0.444 441 Y N 2.429 122.734 120.300 0.009 0.000 2.299 441 Y HA 0.308 4.858 4.550 -0.000 0.000 0.326 441 Y C 0.864 176.760 175.900 -0.007 0.000 1.164 441 Y CA -0.227 57.888 58.100 0.025 0.000 1.234 441 Y CB 0.885 39.394 38.460 0.082 0.000 1.219 441 Y HN 0.290 nan 8.280 nan 0.000 0.497 442 R N 3.630 124.235 120.500 0.175 0.000 2.594 442 R HA 0.189 4.529 4.340 -0.000 0.000 0.272 442 R C -2.428 173.921 176.300 0.081 0.000 1.074 442 R CA -1.697 54.454 56.100 0.085 0.000 1.105 442 R CB -0.133 30.200 30.300 0.056 0.000 1.008 442 R HN 0.386 nan 8.270 nan 0.000 0.472 443 P HA -0.060 nan 4.420 nan 0.000 0.261 443 P C 0.548 177.863 177.300 0.025 0.000 1.183 443 P CA 1.076 64.197 63.100 0.035 0.000 0.761 443 P CB 0.507 32.220 31.700 0.022 0.000 0.785 444 G N 2.323 111.133 108.800 0.016 0.000 2.259 444 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 444 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 444 G C 1.272 176.164 174.900 -0.012 0.000 1.001 444 G CA 0.387 45.488 45.100 0.002 0.000 0.627 444 G HN 0.444 nan 8.290 nan 0.000 0.501 445 T N 0.830 115.379 114.554 -0.007 0.000 2.904 445 T HA 0.080 4.430 4.350 -0.000 0.000 0.267 445 T C 2.453 177.072 174.700 -0.135 0.000 1.059 445 T CA 1.833 63.899 62.100 -0.056 0.000 1.137 445 T CB 0.006 68.864 68.868 -0.017 0.000 0.879 445 T HN 0.303 nan 8.240 nan 0.000 0.467 446 V N 1.297 121.150 119.914 -0.101 0.000 2.649 446 V HA 0.055 4.175 4.120 -0.000 0.000 0.248 446 V C 2.782 178.840 176.094 -0.060 0.000 1.054 446 V CA 1.203 63.435 62.300 -0.114 0.000 1.073 446 V CB -0.964 30.834 31.823 -0.041 0.000 0.699 446 V HN 0.454 nan 8.190 nan 0.000 0.463 447 A N 0.101 122.902 122.820 -0.031 0.000 1.877 447 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 447 A C 2.103 179.675 177.584 -0.019 0.000 1.186 447 A CA 1.665 53.693 52.037 -0.014 0.000 0.620 447 A CB -0.620 18.371 19.000 -0.015 0.000 0.822 447 A HN 0.395 nan 8.150 nan 0.000 0.443 448 L N -0.364 120.839 121.223 -0.033 0.000 2.187 448 L HA -0.102 4.238 4.340 -0.000 0.000 0.213 448 L C 2.440 179.280 176.870 -0.050 0.000 1.100 448 L CA 1.999 56.818 54.840 -0.035 0.000 0.765 448 L CB -0.720 41.316 42.059 -0.038 0.000 0.904 448 L HN 0.495 nan 8.230 nan 0.000 0.437 449 R N -0.682 119.773 120.500 -0.075 0.000 2.090 449 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 449 R C 2.089 178.335 176.300 -0.090 0.000 1.110 449 R CA 1.134 57.175 56.100 -0.099 0.000 0.973 449 R CB 0.025 30.238 30.300 -0.144 0.000 0.869 449 R HN 0.426 nan 8.270 nan 0.000 0.440 450 E N 0.024 120.200 120.200 -0.041 0.000 2.107 450 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 450 E C 1.902 178.548 176.600 0.077 0.000 0.982 450 E CA 1.149 57.559 56.400 0.018 0.000 0.809 450 E CB 0.016 29.819 29.700 0.171 0.000 0.756 450 E HN 0.387 nan 8.360 nan 0.000 0.459 451 I N 0.715 121.316 120.570 0.052 0.000 2.252 451 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 451 I C 2.447 178.573 176.117 0.015 0.000 1.102 451 I CA 1.019 62.353 61.300 0.058 0.000 1.385 451 I CB -0.129 37.884 38.000 0.022 0.000 1.064 451 I HN 0.009 nan 8.210 nan 0.000 0.414 452 R N 0.259 120.740 120.500 -0.031 0.000 2.081 452 R HA -0.174 4.165 4.340 -0.000 0.000 0.235 452 R C 2.467 178.713 176.300 -0.090 0.000 1.131 452 R CA 1.392 57.462 56.100 -0.051 0.000 0.960 452 R CB -0.327 29.937 30.300 -0.060 0.000 0.856 452 R HN 0.288 nan 8.270 nan 0.000 0.436 453 R N -0.097 120.299 120.500 -0.173 0.000 2.070 453 R HA -0.176 4.164 4.340 -0.000 0.000 0.233 453 R C 1.642 177.751 176.300 -0.317 0.000 1.137 453 R CA 1.734 57.652 56.100 -0.303 0.000 0.945 453 R CB -0.321 29.681 30.300 -0.496 0.000 0.845 453 R HN 0.223 nan 8.270 nan 0.000 0.430 454 Y N 0.994 121.277 120.300 -0.028 0.000 2.497 454 Y HA -0.048 4.502 4.550 -0.000 0.000 0.292 454 Y C 2.161 178.051 175.900 -0.018 0.000 1.137 454 Y CA 0.926 59.012 58.100 -0.024 0.000 1.285 454 Y CB -0.059 38.385 38.460 -0.028 0.000 0.991 454 Y HN 0.239 nan 8.280 nan 0.000 0.556 455 Q N -0.314 119.533 119.800 0.078 0.000 2.389 455 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 455 Q C 1.633 177.645 176.000 0.020 0.000 0.944 455 Q CA 0.610 56.443 55.803 0.050 0.000 0.908 455 Q CB 0.090 28.847 28.738 0.032 0.000 1.002 455 Q HN 0.491 nan 8.270 nan 0.000 0.493 456 K N 0.518 120.914 120.400 -0.006 0.000 2.211 456 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 456 K C 1.288 177.883 176.600 -0.008 0.000 1.052 456 K CA 0.534 56.810 56.287 -0.017 0.000 0.973 456 K CB 0.366 32.840 32.500 -0.044 0.000 0.766 456 K HN 0.071 nan 8.250 nan 0.000 0.466 457 S N -0.116 115.585 115.700 0.001 0.000 2.713 457 S HA 0.169 4.639 4.470 -0.000 0.000 0.277 457 S C 0.835 175.458 174.600 0.039 0.000 1.168 457 S CA -0.177 58.033 58.200 0.016 0.000 0.994 457 S CB 1.413 64.626 63.200 0.022 0.000 1.054 457 S HN 0.220 nan 8.310 nan 0.000 0.555 458 T N -3.293 111.282 114.554 0.035 0.000 3.130 458 T HA 0.275 4.625 4.350 -0.000 0.000 0.288 458 T C -0.406 174.310 174.700 0.027 0.000 0.936 458 T CA -0.392 61.727 62.100 0.031 0.000 0.897 458 T CB -0.546 68.332 68.868 0.017 0.000 1.178 458 T HN 0.704 nan 8.240 nan 0.000 0.543 459 E N 2.079 122.301 120.200 0.037 0.000 2.404 459 E HA 0.509 4.859 4.350 -0.000 0.000 0.261 459 E C -0.064 176.545 176.600 0.015 0.000 1.074 459 E CA -0.665 55.750 56.400 0.025 0.000 0.917 459 E CB 0.385 30.106 29.700 0.036 0.000 0.965 459 E HN 0.359 nan 8.360 nan 0.000 0.433 460 L N 1.704 122.918 121.223 -0.015 0.000 2.467 460 L HA 0.030 4.370 4.340 -0.000 0.000 0.270 460 L C 0.866 177.714 176.870 -0.037 0.000 1.205 460 L CA -0.022 54.789 54.840 -0.047 0.000 0.828 460 L CB 0.156 42.160 42.059 -0.091 0.000 1.101 460 L HN 0.602 nan 8.230 nan 0.000 0.479 461 L N 2.348 123.534 121.223 -0.062 0.000 2.701 461 L HA 0.326 4.666 4.340 -0.000 0.000 0.238 461 L C 0.335 177.168 176.870 -0.062 0.000 1.106 461 L CA -0.015 54.781 54.840 -0.073 0.000 0.898 461 L CB 0.303 42.279 42.059 -0.138 0.000 1.188 461 L HN 0.445 nan 8.230 nan 0.000 0.508 462 I N 0.556 121.090 120.570 -0.060 0.000 2.428 462 I HA 0.219 4.389 4.170 -0.000 0.000 0.296 462 I C 0.318 176.428 176.117 -0.011 0.000 0.985 462 I CA -0.660 60.628 61.300 -0.020 0.000 1.260 462 I CB 1.336 39.336 38.000 -0.001 0.000 1.389 462 I HN 0.026 nan 8.210 nan 0.000 0.484 463 R N 4.533 125.049 120.500 0.025 0.000 2.489 463 R HA 0.064 4.404 4.340 -0.000 0.000 0.287 463 R C 1.088 177.425 176.300 0.062 0.000 1.053 463 R CA -0.059 56.060 56.100 0.031 0.000 1.036 463 R CB 0.578 30.898 30.300 0.033 0.000 0.966 463 R HN 0.515 nan 8.270 nan 0.000 0.432 464 K N 1.835 122.261 120.400 0.044 0.000 2.009 464 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 464 K C 1.796 178.461 176.600 0.107 0.000 1.049 464 K CA 1.450 57.781 56.287 0.072 0.000 0.929 464 K CB -0.277 32.245 32.500 0.036 0.000 0.714 464 K HN 0.363 nan 8.250 nan 0.000 0.440 465 L N 1.760 123.020 121.223 0.063 0.000 1.971 465 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 465 L C -1.152 175.744 176.870 0.043 0.000 1.072 465 L CA 1.980 56.846 54.840 0.043 0.000 0.758 465 L CB -1.296 40.778 42.059 0.025 0.000 0.889 465 L HN 0.027 nan 8.230 nan 0.000 0.433 466 P HA -0.246 nan 4.420 nan 0.000 0.216 466 P C 1.696 179.015 177.300 0.031 0.000 1.154 466 P CA 1.734 64.855 63.100 0.034 0.000 0.865 466 P CB -0.279 31.451 31.700 0.051 0.000 0.789 467 F N 0.266 120.193 119.950 -0.039 0.000 2.102 467 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 467 F C 2.523 178.272 175.800 -0.085 0.000 1.105 467 F CA 1.667 59.637 58.000 -0.050 0.000 1.239 467 F CB -0.844 38.132 39.000 -0.041 0.000 0.991 467 F HN -0.132 nan 8.300 nan 0.000 0.474 468 Q N 0.053 119.865 119.800 0.020 0.000 2.096 468 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 468 Q C 2.482 178.353 176.000 -0.215 0.000 0.982 468 Q CA 1.806 57.540 55.803 -0.116 0.000 0.850 468 Q CB -0.172 28.549 28.738 -0.028 0.000 0.901 468 Q HN 0.374 nan 8.270 nan 0.000 0.422 469 R N -0.157 120.258 120.500 -0.141 0.000 2.083 469 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 469 R C 2.404 178.589 176.300 -0.192 0.000 1.137 469 R CA 1.385 57.405 56.100 -0.135 0.000 0.951 469 R CB -0.448 29.803 30.300 -0.081 0.000 0.851 469 R HN 0.280 nan 8.270 nan 0.000 0.434 470 L N 0.704 121.778 121.223 -0.249 0.000 2.017 470 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 470 L C 2.166 178.832 176.870 -0.340 0.000 1.073 470 L CA 1.541 56.214 54.840 -0.279 0.000 0.745 470 L CB -0.487 41.380 42.059 -0.320 0.000 0.894 470 L HN -0.092 nan 8.230 nan 0.000 0.432 471 V N 0.088 119.694 119.914 -0.514 0.000 2.252 471 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 471 V C 2.774 178.650 176.094 -0.363 0.000 1.056 471 V CA 2.371 64.370 62.300 -0.503 0.000 1.022 471 V CB -0.585 30.833 31.823 -0.674 0.000 0.641 471 V HN 0.487 nan 8.190 nan 0.000 0.445 472 R N -0.575 119.706 120.500 -0.365 0.000 2.096 472 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 472 R C 2.373 178.625 176.300 -0.079 0.000 1.127 472 R CA 1.667 57.662 56.100 -0.175 0.000 0.968 472 R CB -0.290 29.933 30.300 -0.128 0.000 0.861 472 R HN 0.669 nan 8.270 nan 0.000 0.440 473 E N 1.170 121.294 120.200 -0.126 0.000 2.015 473 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 473 E C 1.972 178.493 176.600 -0.133 0.000 0.991 473 E CA 1.141 57.475 56.400 -0.110 0.000 0.802 473 E CB -0.031 29.599 29.700 -0.117 0.000 0.759 473 E HN 0.242 nan 8.360 nan 0.000 0.447 474 I N 1.359 121.838 120.570 -0.152 0.000 2.151 474 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 474 I C 2.693 178.679 176.117 -0.218 0.000 1.080 474 I CA 1.244 62.431 61.300 -0.188 0.000 1.339 474 I CB -0.495 37.436 38.000 -0.116 0.000 1.039 474 I HN 0.218 nan 8.210 nan 0.000 0.409 475 A N 0.205 123.015 122.820 -0.015 0.000 1.892 475 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 475 A C 2.228 179.827 177.584 0.025 0.000 1.188 475 A CA 2.183 54.310 52.037 0.151 0.000 0.631 475 A CB -0.780 18.454 19.000 0.392 0.000 0.822 475 A HN 0.446 nan 8.150 nan 0.000 0.447 476 Q N 0.110 119.899 119.800 -0.019 0.000 2.325 476 Q HA -0.204 4.136 4.340 -0.000 0.000 0.211 476 Q C 0.772 176.709 176.000 -0.105 0.000 0.988 476 Q CA 2.063 57.845 55.803 -0.036 0.000 0.887 476 Q CB -0.466 28.248 28.738 -0.041 0.000 0.915 476 Q HN 0.662 nan 8.270 nan 0.000 0.440 477 D N -1.570 118.669 120.400 -0.268 0.000 2.347 477 D HA -0.028 4.612 4.640 -0.000 0.000 0.213 477 D C 0.458 176.594 176.300 -0.275 0.000 0.985 477 D CA 0.488 54.286 54.000 -0.337 0.000 0.879 477 D CB 0.050 40.537 40.800 -0.521 0.000 0.919 477 D HN 0.300 nan 8.370 nan 0.000 0.526 478 F N 0.400 120.356 119.950 0.011 0.000 2.678 478 F HA 0.338 4.865 4.527 0.000 0.000 0.291 478 F C 0.826 176.626 175.800 -0.000 0.000 1.123 478 F CA 0.016 58.019 58.000 0.005 0.000 1.395 478 F CB 0.411 39.416 39.000 0.008 0.000 1.121 478 F HN -0.291 nan 8.300 nan 0.000 0.592 479 K N 0.360 120.850 120.400 0.151 0.000 2.577 479 K HA 0.176 4.496 4.320 -0.000 0.000 0.267 479 K C -0.623 176.007 176.600 0.051 0.000 0.979 479 K CA -0.253 56.085 56.287 0.085 0.000 0.942 479 K CB 0.921 33.466 32.500 0.074 0.000 1.343 479 K HN 0.060 nan 8.250 nan 0.000 0.436 480 T N 0.567 115.139 114.554 0.030 0.000 2.813 480 T HA 0.159 4.509 4.350 -0.000 0.000 0.297 480 T C 0.322 175.034 174.700 0.019 0.000 1.036 480 T CA 0.359 62.471 62.100 0.020 0.000 1.044 480 T CB 0.688 69.562 68.868 0.011 0.000 0.993 480 T HN 0.741 nan 8.240 nan 0.000 0.535 481 D N -0.157 120.255 120.400 0.021 0.000 2.737 481 D HA -0.146 4.494 4.640 -0.000 0.000 0.238 481 D C -0.707 175.602 176.300 0.016 0.000 1.157 481 D CA 0.470 54.482 54.000 0.019 0.000 0.694 481 D CB -1.407 39.399 40.800 0.011 0.000 1.021 481 D HN 0.642 nan 8.370 nan 0.000 0.420 482 L N 0.449 121.690 121.223 0.030 0.000 2.358 482 L HA 0.640 4.980 4.340 -0.000 0.000 0.268 482 L C 1.039 177.924 176.870 0.025 0.000 1.032 482 L CA -0.902 53.934 54.840 -0.007 0.000 0.805 482 L CB 1.342 43.379 42.059 -0.038 0.000 1.253 482 L HN 0.019 nan 8.230 nan 0.000 0.452 483 R N 0.897 121.368 120.500 -0.048 0.000 2.807 483 R HA 0.582 4.922 4.340 -0.000 0.000 0.276 483 R C -1.746 174.513 176.300 -0.068 0.000 0.979 483 R CA -0.714 55.403 56.100 0.029 0.000 0.928 483 R CB 2.105 32.413 30.300 0.013 0.000 1.191 483 R HN 0.234 nan 8.270 nan 0.000 0.471 484 F N 1.037 120.999 119.950 0.019 0.000 2.529 484 F HA 0.280 4.807 4.527 -0.000 0.000 0.320 484 F C 0.424 176.239 175.800 0.026 0.000 1.118 484 F CA -0.690 57.325 58.000 0.025 0.000 0.915 484 F CB 2.169 41.187 39.000 0.030 0.000 1.161 484 F HN 0.211 nan 8.300 nan 0.000 0.445 485 Q N 1.183 121.085 119.800 0.170 0.000 2.392 485 Q HA 0.056 4.396 4.340 -0.000 0.000 0.262 485 Q C 1.330 177.424 176.000 0.157 0.000 1.003 485 Q CA 0.291 56.168 55.803 0.122 0.000 0.888 485 Q CB 1.255 30.039 28.738 0.077 0.000 1.260 485 Q HN 0.855 nan 8.270 nan 0.000 0.435 486 S N 1.522 117.286 115.700 0.108 0.000 2.365 486 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 486 S C 1.881 176.537 174.600 0.093 0.000 1.039 486 S CA 2.092 60.348 58.200 0.093 0.000 1.033 486 S CB -0.274 62.964 63.200 0.063 0.000 0.887 486 S HN 0.757 nan 8.310 nan 0.000 0.447 487 S N 1.218 116.967 115.700 0.081 0.000 2.447 487 S HA 0.199 4.669 4.470 -0.000 0.000 0.233 487 S C 1.986 176.643 174.600 0.096 0.000 1.006 487 S CA 0.891 59.134 58.200 0.072 0.000 0.957 487 S CB -0.733 62.498 63.200 0.053 0.000 0.773 487 S HN 0.785 nan 8.310 nan 0.000 0.507 488 A N 1.571 124.475 122.820 0.141 0.000 1.897 488 A HA 0.164 4.484 4.320 -0.000 0.000 0.215 488 A C 2.363 180.076 177.584 0.215 0.000 1.181 488 A CA 1.336 53.488 52.037 0.192 0.000 0.620 488 A CB -0.996 18.164 19.000 0.266 0.000 0.821 488 A HN 0.441 nan 8.150 nan 0.000 0.443 489 V N 0.043 120.079 119.914 0.203 0.000 2.343 489 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 489 V C 2.669 178.846 176.094 0.139 0.000 1.051 489 V CA 1.944 64.330 62.300 0.144 0.000 1.036 489 V CB -0.722 31.146 31.823 0.075 0.000 0.654 489 V HN 0.473 nan 8.190 nan 0.000 0.451 490 M N -0.015 119.637 119.600 0.087 0.000 2.117 490 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 490 M C 2.417 178.729 176.300 0.020 0.000 1.065 490 M CA 2.261 57.579 55.300 0.029 0.000 1.114 490 M CB -1.511 31.105 32.600 0.027 0.000 1.361 490 M HN 0.414 nan 8.290 nan 0.000 0.408 491 A N 0.158 123.012 122.820 0.057 0.000 1.877 491 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 491 A C 2.317 179.938 177.584 0.061 0.000 1.186 491 A CA 1.385 53.453 52.037 0.052 0.000 0.620 491 A CB -0.965 18.075 19.000 0.067 0.000 0.822 491 A HN 0.469 nan 8.150 nan 0.000 0.443 492 L N -1.010 120.284 121.223 0.119 0.000 2.042 492 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 492 L C 2.915 179.858 176.870 0.121 0.000 1.076 492 L CA 1.874 56.820 54.840 0.176 0.000 0.749 492 L CB -0.459 41.770 42.059 0.284 0.000 0.893 492 L HN 0.546 nan 8.230 nan 0.000 0.432 493 Q N -0.393 119.346 119.800 -0.102 0.000 2.079 493 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 493 Q C 2.193 178.027 176.000 -0.277 0.000 0.974 493 Q CA 1.186 56.606 55.803 -0.638 0.000 0.840 493 Q CB 0.150 28.341 28.738 -0.911 0.000 0.898 493 Q HN 0.396 nan 8.270 nan 0.000 0.430 494 E N 0.119 120.237 120.200 -0.138 0.000 2.058 494 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 494 E C 1.817 178.406 176.600 -0.019 0.000 0.997 494 E CA 1.243 57.603 56.400 -0.066 0.000 0.801 494 E CB -0.202 29.481 29.700 -0.029 0.000 0.746 494 E HN 0.427 nan 8.360 nan 0.000 0.450 495 A N 0.843 123.669 122.820 0.010 0.000 1.898 495 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 495 A C 2.515 180.149 177.584 0.082 0.000 1.181 495 A CA 1.748 53.813 52.037 0.046 0.000 0.620 495 A CB -0.465 18.563 19.000 0.047 0.000 0.819 495 A HN 0.172 nan 8.150 nan 0.000 0.442 496 S N -0.222 115.526 115.700 0.080 0.000 2.356 496 S HA -0.155 4.314 4.470 -0.000 0.000 0.223 496 S C 1.893 176.578 174.600 0.143 0.000 1.032 496 S CA 1.458 59.745 58.200 0.146 0.000 1.005 496 S CB -0.315 63.008 63.200 0.204 0.000 0.867 496 S HN 0.670 nan 8.310 nan 0.000 0.449 497 E N 1.338 121.557 120.200 0.031 0.000 2.031 497 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 497 E C 2.457 179.084 176.600 0.046 0.000 0.994 497 E CA 1.037 57.449 56.400 0.020 0.000 0.800 497 E CB -0.318 29.354 29.700 -0.047 0.000 0.752 497 E HN 0.489 nan 8.360 nan 0.000 0.447 498 A N 1.107 123.955 122.820 0.046 0.000 1.948 498 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 498 A C 2.072 179.690 177.584 0.056 0.000 1.177 498 A CA 1.745 53.810 52.037 0.047 0.000 0.636 498 A CB -0.856 18.172 19.000 0.048 0.000 0.815 498 A HN 0.454 nan 8.150 nan 0.000 0.449 499 Y N 0.282 120.575 120.300 -0.013 0.000 2.200 499 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 499 Y C 1.901 177.764 175.900 -0.061 0.000 1.137 499 Y CA 1.786 59.869 58.100 -0.027 0.000 1.163 499 Y CB -0.277 38.172 38.460 -0.018 0.000 0.988 499 Y HN 0.202 nan 8.280 nan 0.000 0.518 500 L N -1.040 120.075 121.223 -0.180 0.000 2.056 500 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 500 L C 2.366 179.077 176.870 -0.265 0.000 1.078 500 L CA 0.960 55.591 54.840 -0.349 0.000 0.749 500 L CB -0.694 41.312 42.059 -0.088 0.000 0.901 500 L HN 0.116 nan 8.230 nan 0.000 0.433 501 V N 0.238 120.133 119.914 -0.031 0.000 2.392 501 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 501 V C 2.674 178.770 176.094 0.003 0.000 1.059 501 V CA 1.854 64.201 62.300 0.079 0.000 1.051 501 V CB -0.774 31.084 31.823 0.058 0.000 0.658 501 V HN 0.487 nan 8.190 nan 0.000 0.455 502 A N -0.503 122.256 122.820 -0.102 0.000 1.970 502 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 502 A C 2.074 179.553 177.584 -0.175 0.000 1.170 502 A CA 1.404 53.379 52.037 -0.105 0.000 0.645 502 A CB -0.406 18.537 19.000 -0.096 0.000 0.816 502 A HN 0.448 nan 8.150 nan 0.000 0.447 503 L N -1.645 119.357 121.223 -0.367 0.000 2.141 503 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 503 L C 1.908 178.593 176.870 -0.307 0.000 1.094 503 L CA 1.684 56.270 54.840 -0.422 0.000 0.763 503 L CB -0.686 40.961 42.059 -0.685 0.000 0.908 503 L HN 0.313 nan 8.230 nan 0.000 0.437 504 F N 0.329 120.203 119.950 -0.126 0.000 2.206 504 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 504 F C 2.396 178.162 175.800 -0.058 0.000 1.090 504 F CA 1.196 59.148 58.000 -0.079 0.000 1.323 504 F CB -0.600 38.359 39.000 -0.068 0.000 1.028 504 F HN 0.206 nan 8.300 nan 0.000 0.492 505 E N 0.083 120.346 120.200 0.105 0.000 2.038 505 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 505 E C 1.765 178.383 176.600 0.030 0.000 1.000 505 E CA 1.594 58.028 56.400 0.056 0.000 0.803 505 E CB -0.242 29.472 29.700 0.023 0.000 0.750 505 E HN 0.285 nan 8.360 nan 0.000 0.448 506 D N -0.097 120.298 120.400 -0.009 0.000 2.178 506 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 506 D C 1.897 178.194 176.300 -0.004 0.000 0.980 506 D CA 1.133 55.121 54.000 -0.020 0.000 0.842 506 D CB -0.425 40.344 40.800 -0.052 0.000 0.948 506 D HN 0.103 nan 8.370 nan 0.000 0.472 507 T N 0.431 114.994 114.554 0.016 0.000 2.821 507 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 507 T C 1.741 176.479 174.700 0.063 0.000 1.046 507 T CA 1.000 63.127 62.100 0.045 0.000 1.139 507 T CB -0.206 68.717 68.868 0.091 0.000 0.871 507 T HN 0.052 nan 8.240 nan 0.000 0.454 508 N N 1.033 119.777 118.700 0.073 0.000 2.120 508 N HA 0.024 4.764 4.740 -0.000 0.000 0.188 508 N C 1.726 177.265 175.510 0.048 0.000 1.024 508 N CA 0.964 54.048 53.050 0.058 0.000 0.852 508 N CB -0.462 38.056 38.487 0.051 0.000 1.003 508 N HN 0.320 nan 8.380 nan 0.000 0.424 509 L N -0.508 120.738 121.223 0.039 0.000 2.046 509 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 509 L C 2.264 179.165 176.870 0.051 0.000 1.077 509 L CA 0.928 55.790 54.840 0.037 0.000 0.747 509 L CB -0.452 41.615 42.059 0.014 0.000 0.896 509 L HN 0.319 nan 8.230 nan 0.000 0.432 510 C N -0.607 118.713 119.300 0.033 0.000 2.450 510 C HA -0.035 4.425 4.460 -0.000 0.000 0.279 510 C C 3.090 178.133 174.990 0.089 0.000 1.335 510 C CA 0.474 59.518 59.018 0.042 0.000 1.749 510 C CB -0.979 26.767 27.740 0.010 0.000 1.963 510 C HN 0.599 nan 8.230 nan 0.000 0.501 511 A N 0.911 123.772 122.820 0.068 0.000 1.873 511 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 511 A C 2.004 179.629 177.584 0.068 0.000 1.186 511 A CA 1.435 53.510 52.037 0.063 0.000 0.616 511 A CB -0.595 18.435 19.000 0.049 0.000 0.823 511 A HN 0.564 nan 8.150 nan 0.000 0.442 512 I N -1.160 119.451 120.570 0.069 0.000 2.264 512 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 512 I C 2.478 178.643 176.117 0.080 0.000 1.111 512 I CA 1.871 63.207 61.300 0.060 0.000 1.382 512 I CB -0.539 37.493 38.000 0.054 0.000 1.060 512 I HN 0.513 nan 8.210 nan 0.000 0.418 513 H N 1.236 120.311 119.070 0.008 0.000 2.387 513 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 513 H C 2.112 177.444 175.328 0.007 0.000 1.099 513 H CA 1.668 57.721 56.048 0.007 0.000 1.315 513 H CB 0.049 29.815 29.762 0.007 0.000 1.380 513 H HN 0.317 nan 8.280 nan 0.000 0.513 514 A N 0.038 122.909 122.820 0.085 0.000 2.239 514 A HA 0.019 4.339 4.320 -0.000 0.000 0.209 514 A C 0.759 178.338 177.584 -0.008 0.000 1.171 514 A CA 0.789 52.843 52.037 0.028 0.000 0.768 514 A CB -0.274 18.758 19.000 0.053 0.000 0.790 514 A HN 0.579 nan 8.150 nan 0.000 0.478 515 K N -2.507 117.886 120.400 -0.013 0.000 3.218 515 K HA -0.157 4.163 4.320 -0.000 0.000 0.276 515 K C 0.064 176.663 176.600 -0.002 0.000 1.173 515 K CA 0.345 56.621 56.287 -0.018 0.000 0.812 515 K CB -2.265 30.213 32.500 -0.037 0.000 1.275 515 K HN 0.820 nan 8.250 nan 0.000 0.504 516 A N -0.139 122.687 122.820 0.011 0.000 2.389 516 A HA 0.801 5.121 4.320 -0.000 0.000 0.293 516 A C 0.626 178.219 177.584 0.015 0.000 1.186 516 A CA -0.106 51.939 52.037 0.012 0.000 0.828 516 A CB 1.536 20.547 19.000 0.018 0.000 1.369 516 A HN 0.532 nan 8.150 nan 0.000 0.446 517 V N -2.925 116.996 119.914 0.012 0.000 3.111 517 V HA 0.407 4.527 4.120 -0.000 0.000 0.343 517 V C -0.240 175.859 176.094 0.008 0.000 1.417 517 V CA 0.204 62.510 62.300 0.011 0.000 1.142 517 V CB -0.325 31.502 31.823 0.006 0.000 1.114 517 V HN 0.608 nan 8.190 nan 0.000 0.520 518 T N 3.783 118.344 114.554 0.012 0.000 2.881 518 T HA 0.655 5.005 4.350 -0.000 0.000 0.291 518 T C -0.182 174.531 174.700 0.021 0.000 0.990 518 T CA -0.228 61.878 62.100 0.010 0.000 0.976 518 T CB 2.011 70.885 68.868 0.009 0.000 0.970 518 T HN 0.564 nan 8.240 nan 0.000 0.438 519 I N 1.601 122.185 120.570 0.024 0.000 2.529 519 I HA 0.611 4.781 4.170 -0.000 0.000 0.284 519 I C -0.285 175.861 176.117 0.048 0.000 1.082 519 I CA -0.340 60.988 61.300 0.048 0.000 1.406 519 I CB 0.442 38.487 38.000 0.076 0.000 1.405 519 I HN 0.504 nan 8.210 nan 0.000 0.548 520 M N 5.015 124.645 119.600 0.051 0.000 2.719 520 M HA 0.421 4.901 4.480 -0.000 0.000 0.291 520 M C -2.030 174.299 176.300 0.049 0.000 1.264 520 M CA -1.556 53.771 55.300 0.045 0.000 0.811 520 M CB 1.798 34.418 32.600 0.033 0.000 1.756 520 M HN 0.229 nan 8.290 nan 0.000 0.464 521 P HA -0.214 nan 4.420 nan 0.000 0.216 521 P C 0.869 178.187 177.300 0.029 0.000 1.153 521 P CA 1.704 64.825 63.100 0.036 0.000 0.858 521 P CB -0.147 31.572 31.700 0.030 0.000 0.789 522 K N -0.418 119.998 120.400 0.028 0.000 2.074 522 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 522 K C 1.450 178.064 176.600 0.024 0.000 1.048 522 K CA 2.056 58.357 56.287 0.024 0.000 0.926 522 K CB -1.014 31.502 32.500 0.026 0.000 0.713 522 K HN 0.101 nan 8.250 nan 0.000 0.444 523 D N 1.072 121.491 120.400 0.031 0.000 2.149 523 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 523 D C 2.172 178.482 176.300 0.017 0.000 0.972 523 D CA 1.132 55.150 54.000 0.030 0.000 0.835 523 D CB -0.102 40.725 40.800 0.044 0.000 0.966 523 D HN 0.325 nan 8.370 nan 0.000 0.476 524 I N 0.956 121.537 120.570 0.019 0.000 2.315 524 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 524 I C 2.535 178.643 176.117 -0.016 0.000 1.117 524 I CA 0.935 62.228 61.300 -0.012 0.000 1.404 524 I CB -0.158 37.834 38.000 -0.014 0.000 1.071 524 I HN -0.062 nan 8.210 nan 0.000 0.419 525 Q N 0.281 120.081 119.800 0.000 0.000 2.020 525 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 525 Q C 2.303 178.301 176.000 -0.003 0.000 0.982 525 Q CA 1.657 57.461 55.803 0.001 0.000 0.838 525 Q CB -0.253 28.490 28.738 0.008 0.000 0.899 525 Q HN 0.365 nan 8.270 nan 0.000 0.423 526 L N 0.380 121.602 121.223 -0.002 0.000 2.083 526 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 526 L C 2.070 178.928 176.870 -0.020 0.000 1.083 526 L CA 1.970 56.804 54.840 -0.008 0.000 0.752 526 L CB -0.555 41.500 42.059 -0.006 0.000 0.899 526 L HN 0.144 nan 8.230 nan 0.000 0.433 527 A N -0.536 122.270 122.820 -0.025 0.000 1.897 527 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 527 A C 2.409 179.975 177.584 -0.031 0.000 1.181 527 A CA 1.458 53.473 52.037 -0.036 0.000 0.620 527 A CB -0.489 18.482 19.000 -0.048 0.000 0.821 527 A HN 0.473 nan 8.150 nan 0.000 0.443 528 R N -1.036 119.449 120.500 -0.025 0.000 2.148 528 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 528 R C 2.446 178.746 176.300 0.000 0.000 1.103 528 R CA 0.994 57.090 56.100 -0.007 0.000 0.983 528 R CB -0.250 30.052 30.300 0.004 0.000 0.874 528 R HN 0.416 nan 8.270 nan 0.000 0.451 529 R N 1.144 121.642 120.500 -0.005 0.000 2.066 529 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 529 R C 2.068 178.364 176.300 -0.006 0.000 1.131 529 R CA 1.332 57.430 56.100 -0.003 0.000 0.955 529 R CB -0.190 30.108 30.300 -0.004 0.000 0.851 529 R HN 0.205 nan 8.270 nan 0.000 0.432 530 I N 0.194 120.756 120.570 -0.014 0.000 2.546 530 I HA -0.175 3.995 4.170 -0.000 0.000 0.255 530 I C 2.139 178.249 176.117 -0.012 0.000 1.163 530 I CA 0.846 62.135 61.300 -0.017 0.000 1.457 530 I CB -0.178 37.804 38.000 -0.030 0.000 1.092 530 I HN 0.099 nan 8.210 nan 0.000 0.434 531 R N 0.812 121.307 120.500 -0.008 0.000 2.328 531 R HA -0.024 4.316 4.340 -0.000 0.000 0.207 531 R C 1.542 177.847 176.300 0.009 0.000 1.056 531 R CA 0.740 56.841 56.100 0.001 0.000 1.016 531 R CB -0.125 30.180 30.300 0.008 0.000 0.872 531 R HN 0.532 nan 8.270 nan 0.000 0.471 532 G N 0.558 109.361 108.800 0.005 0.000 2.179 532 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 532 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 532 G C 0.608 175.514 174.900 0.011 0.000 0.977 532 G CA 0.496 45.600 45.100 0.006 0.000 0.641 532 G HN 0.454 nan 8.290 nan 0.000 0.533 533 E N -0.564 119.647 120.200 0.019 0.000 2.274 533 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 533 E C 2.574 179.184 176.600 0.017 0.000 0.996 533 E CA 0.654 57.069 56.400 0.025 0.000 0.840 533 E CB 0.013 29.743 29.700 0.050 0.000 0.772 533 E HN 0.541 nan 8.360 nan 0.000 0.491 534 R N -0.414 120.094 120.500 0.013 0.000 2.254 534 R HA 0.229 4.569 4.340 -0.000 0.000 0.193 534 R C 0.482 176.785 176.300 0.006 0.000 0.929 534 R CA 0.134 56.240 56.100 0.010 0.000 1.038 534 R CB 0.726 31.031 30.300 0.008 0.000 1.009 534 R HN -0.039 nan 8.270 nan 0.000 0.512 535 A N 0.000 122.823 122.820 0.005 0.000 2.254 535 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 535 A CA 0.000 52.039 52.037 0.003 0.000 0.836 535 A CB 0.000 19.001 19.000 0.002 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486