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 3d1d_1_E DATA FIRST_RESID 436 DATA SEQUENCE NDLYINWLKS LSFFQTNSSC AEALVKVIPH YHNKLIDFSQ VLQLVFSASE DATA SEQUENCE KFPIQENQPL PEQLMFLSNL EKQTPFAKAV GSSIYKLVTG KNLSLDFASQ DATA SEQUENCE ILKEASILE 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 436 N HA 0.000 nan 4.740 nan 0.000 0.220 436 N C 0.000 175.496 175.510 -0.024 0.000 1.280 436 N CA 0.000 52.988 53.050 -0.103 0.000 0.885 436 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 437 D N 2.316 122.680 120.400 -0.059 0.000 2.117 437 D HA 0.025 4.665 4.640 0.000 0.000 0.198 437 D C 2.092 178.266 176.300 -0.209 0.000 0.982 437 D CA 0.554 54.516 54.000 -0.063 0.000 0.828 437 D CB 0.053 40.806 40.800 -0.079 0.000 0.967 437 D HN 0.174 nan 8.370 nan 0.000 0.464 438 L N 0.297 121.308 121.223 -0.355 0.000 1.976 438 L HA -0.309 4.031 4.340 0.000 0.000 0.223 438 L C 2.633 178.876 176.870 -1.047 0.000 1.081 438 L CA 1.682 56.038 54.840 -0.808 0.000 0.784 438 L CB -0.605 40.889 42.059 -0.940 0.000 0.896 438 L HN 0.140 nan 8.230 nan 0.000 0.438 439 Y N -0.425 119.242 120.300 -1.055 0.000 2.151 439 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 439 Y C 2.462 178.089 175.900 -0.455 0.000 1.166 439 Y CA 1.114 58.615 58.100 -0.998 0.000 1.163 439 Y CB -0.594 36.836 38.460 -1.717 0.000 0.974 439 Y HN 0.169 nan 8.280 nan 0.000 0.511 440 I N 0.055 120.564 120.570 -0.103 0.000 2.226 440 I HA -0.277 3.893 4.170 0.000 0.000 0.245 440 I C 1.793 177.906 176.117 -0.007 0.000 1.100 440 I CA 1.280 62.631 61.300 0.085 0.000 1.374 440 I CB -1.188 36.880 38.000 0.112 0.000 1.057 440 I HN 0.329 nan 8.210 nan 0.000 0.413 441 N N 0.029 118.671 118.700 -0.097 0.000 2.188 441 N HA -0.186 4.554 4.740 0.000 0.000 0.184 441 N C 1.725 177.274 175.510 0.065 0.000 1.018 441 N CA 1.049 54.071 53.050 -0.046 0.000 0.858 441 N CB -0.245 38.180 38.487 -0.103 0.000 0.989 441 N HN 0.376 nan 8.380 nan 0.000 0.426 442 W N 1.728 122.900 121.300 -0.214 0.000 2.381 442 W HA 0.019 4.679 4.660 0.000 0.000 0.301 442 W C 2.207 178.739 176.519 0.021 0.000 1.205 442 W CA -0.061 57.119 57.345 -0.274 0.000 1.285 442 W CB -1.271 27.615 29.460 -0.957 0.000 1.133 442 W HN 0.065 nan 8.180 nan 0.000 0.521 443 L N 1.743 123.178 121.223 0.353 0.000 1.990 443 L HA -0.221 4.120 4.340 0.000 0.000 0.213 443 L C 2.118 178.929 176.870 -0.098 0.000 1.072 443 L CA 2.281 57.268 54.840 0.245 0.000 0.755 443 L CB -1.120 40.999 42.059 0.099 0.000 0.889 443 L HN -0.113 nan 8.230 nan 0.000 0.432 444 K N -0.633 119.614 120.400 -0.255 0.000 2.211 444 K HA -0.104 4.216 4.320 0.000 0.000 0.204 444 K C 1.961 178.708 176.600 0.247 0.000 1.047 444 K CA 1.403 57.593 56.287 -0.163 0.000 0.935 444 K CB -0.243 32.268 32.500 0.018 0.000 0.728 444 K HN 0.398 nan 8.250 nan 0.000 0.452 445 S N 1.048 116.868 115.700 0.199 0.000 2.428 445 S HA 0.012 4.482 4.470 0.000 0.000 0.230 445 S C 0.739 175.480 174.600 0.235 0.000 1.014 445 S CA 0.333 58.657 58.200 0.207 0.000 0.957 445 S CB -0.139 63.160 63.200 0.165 0.000 0.784 445 S HN 0.180 nan 8.310 nan 0.000 0.499 446 L N 2.154 123.554 121.223 0.294 0.000 2.525 446 L HA 0.036 4.376 4.340 0.000 0.000 0.278 446 L C 1.428 178.488 176.870 0.317 0.000 1.218 446 L CA -0.392 54.632 54.840 0.307 0.000 0.878 446 L CB 0.354 42.653 42.059 0.400 0.000 1.127 446 L HN 0.150 nan 8.230 nan 0.000 0.492 447 S N 2.486 118.324 115.700 0.231 0.000 2.368 447 S HA -0.208 4.262 4.470 0.000 0.000 0.225 447 S C 1.467 176.238 174.600 0.284 0.000 1.030 447 S CA 1.063 59.390 58.200 0.211 0.000 0.999 447 S CB -0.293 62.998 63.200 0.153 0.000 0.844 447 S HN 0.679 nan 8.310 nan 0.000 0.459 448 F N 1.313 121.345 119.950 0.136 0.000 2.333 448 F HA 0.003 4.530 4.527 0.000 0.000 0.300 448 F C 1.556 177.512 175.800 0.261 0.000 1.083 448 F CA 0.327 58.428 58.000 0.168 0.000 1.395 448 F CB -0.421 38.583 39.000 0.005 0.000 1.056 448 F HN 0.244 nan 8.300 nan 0.000 0.529 449 F N 0.230 120.242 119.950 0.102 0.000 2.619 449 F HA 0.069 4.596 4.527 0.000 0.000 0.293 449 F C 2.075 177.900 175.800 0.040 0.000 1.119 449 F CA 0.810 58.842 58.000 0.055 0.000 1.445 449 F CB -0.303 38.813 39.000 0.194 0.000 1.119 449 F HN -0.053 nan 8.300 nan 0.000 0.573 450 Q N -0.634 119.188 119.800 0.037 0.000 2.250 450 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 450 Q C 1.894 177.848 176.000 -0.076 0.000 0.941 450 Q CA 1.559 57.334 55.803 -0.047 0.000 0.872 450 Q CB -0.107 28.690 28.738 0.098 0.000 0.965 450 Q HN 0.436 nan 8.270 nan 0.000 0.480 451 T N -2.210 112.338 114.554 -0.009 0.000 3.148 451 T HA 0.060 4.410 4.350 0.000 0.000 0.253 451 T C 0.186 174.852 174.700 -0.058 0.000 1.134 451 T CA 0.138 62.245 62.100 0.012 0.000 1.051 451 T CB -0.114 68.829 68.868 0.126 0.000 0.959 451 T HN -0.006 nan 8.240 nan 0.000 0.525 452 N N 1.395 119.988 118.700 -0.178 0.000 2.682 452 N HA 0.320 5.060 4.740 0.000 0.000 0.252 452 N C 0.997 176.342 175.510 -0.276 0.000 1.081 452 N CA -0.156 52.767 53.050 -0.210 0.000 0.844 452 N CB 1.703 40.017 38.487 -0.288 0.000 1.167 452 N HN 0.222 nan 8.380 nan 0.000 0.523 453 S N 0.279 115.863 115.700 -0.193 0.000 2.400 453 S HA -0.243 4.228 4.470 0.000 0.000 0.232 453 S C 1.991 176.498 174.600 -0.156 0.000 1.025 453 S CA 1.520 59.608 58.200 -0.188 0.000 0.993 453 S CB -0.410 62.726 63.200 -0.107 0.000 0.808 453 S HN 0.498 nan 8.310 nan 0.000 0.478 454 S N 1.610 117.244 115.700 -0.109 0.000 2.372 454 S HA -0.232 4.238 4.470 0.000 0.000 0.227 454 S C 2.061 176.631 174.600 -0.050 0.000 1.044 454 S CA 1.362 59.528 58.200 -0.057 0.000 1.050 454 S CB -1.718 61.465 63.200 -0.029 0.000 0.901 454 S HN 0.703 nan 8.310 nan 0.000 0.447 455 C N 2.405 121.648 119.300 -0.096 0.000 2.413 455 C HA 0.090 4.550 4.460 0.000 0.000 0.276 455 C C 3.372 178.399 174.990 0.062 0.000 1.248 455 C CA 0.575 59.593 59.018 -0.001 0.000 1.742 455 C CB -1.914 25.820 27.740 -0.011 0.000 2.017 455 C HN 0.774 nan 8.230 nan 0.000 0.481 456 A N 0.708 123.402 122.820 -0.210 0.000 1.933 456 A HA -0.217 4.103 4.320 0.000 0.000 0.218 456 A C 1.961 179.589 177.584 0.073 0.000 1.175 456 A CA 1.876 53.887 52.037 -0.043 0.000 0.628 456 A CB -0.523 18.349 19.000 -0.213 0.000 0.814 456 A HN 0.756 nan 8.150 nan 0.000 0.444 457 E N -0.095 120.114 120.200 0.015 0.000 2.106 457 E HA -0.025 4.325 4.350 0.000 0.000 0.192 457 E C 2.290 178.918 176.600 0.046 0.000 0.984 457 E CA 0.836 57.252 56.400 0.027 0.000 0.806 457 E CB -0.306 29.398 29.700 0.007 0.000 0.750 457 E HN 0.614 nan 8.360 nan 0.000 0.458 458 A N 1.530 124.384 122.820 0.057 0.000 1.877 458 A HA -0.167 4.153 4.320 0.000 0.000 0.216 458 A C 2.207 179.822 177.584 0.051 0.000 1.186 458 A CA 1.083 53.153 52.037 0.055 0.000 0.620 458 A CB -0.619 18.419 19.000 0.063 0.000 0.822 458 A HN 0.228 nan 8.150 nan 0.000 0.443 459 L N 0.054 121.334 121.223 0.095 0.000 2.079 459 L HA -0.129 4.211 4.340 0.000 0.000 0.210 459 L C 2.383 179.271 176.870 0.030 0.000 1.081 459 L CA 1.807 56.678 54.840 0.051 0.000 0.752 459 L CB -0.534 41.594 42.059 0.115 0.000 0.896 459 L HN 0.165 nan 8.230 nan 0.000 0.433 460 V N -0.335 119.614 119.914 0.058 0.000 2.255 460 V HA -0.342 3.778 4.120 0.000 0.000 0.247 460 V C 2.551 178.644 176.094 -0.002 0.000 1.051 460 V CA 2.318 64.641 62.300 0.038 0.000 1.018 460 V CB -0.616 31.234 31.823 0.045 0.000 0.641 460 V HN 0.469 nan 8.190 nan 0.000 0.445 461 K N -0.651 119.749 120.400 -0.001 0.000 2.155 461 K HA -0.055 4.265 4.320 0.000 0.000 0.203 461 K C 1.976 178.541 176.600 -0.059 0.000 1.052 461 K CA 0.972 57.246 56.287 -0.022 0.000 0.948 461 K CB -0.225 32.284 32.500 0.014 0.000 0.728 461 K HN 0.297 nan 8.250 nan 0.000 0.448 462 V N 1.397 121.296 119.914 -0.025 0.000 2.407 462 V HA -0.155 3.966 4.120 0.000 0.000 0.245 462 V C 2.056 178.106 176.094 -0.075 0.000 1.041 462 V CA 1.166 63.463 62.300 -0.006 0.000 1.040 462 V CB -0.198 31.612 31.823 -0.022 0.000 0.671 462 V HN 0.292 nan 8.190 nan 0.000 0.455 463 I N 0.415 120.922 120.570 -0.106 0.000 2.315 463 I HA -0.198 3.972 4.170 0.000 0.000 0.251 463 I C -0.351 175.620 176.117 -0.242 0.000 1.125 463 I CA 1.570 62.772 61.300 -0.164 0.000 1.392 463 I CB -0.692 37.231 38.000 -0.129 0.000 1.065 463 I HN 0.362 nan 8.210 nan 0.000 0.424 464 P HA -0.172 nan 4.420 nan 0.000 0.216 464 P C 1.244 178.453 177.300 -0.152 0.000 1.150 464 P CA 1.439 64.434 63.100 -0.175 0.000 0.837 464 P CB -0.186 31.355 31.700 -0.266 0.000 0.786 465 H N -2.785 116.288 119.070 0.006 0.000 2.495 465 H HA -0.095 4.461 4.556 0.000 0.000 0.287 465 H C 1.858 177.212 175.328 0.043 0.000 1.033 465 H CA 0.899 56.959 56.048 0.020 0.000 1.307 465 H CB -0.891 28.880 29.762 0.014 0.000 1.401 465 H HN 0.238 nan 8.280 nan 0.000 0.555 466 Y N 1.838 122.105 120.300 -0.056 0.000 2.153 466 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 466 Y C 2.428 178.305 175.900 -0.037 0.000 1.127 466 Y CA 1.419 59.465 58.100 -0.091 0.000 1.131 466 Y CB -0.427 37.911 38.460 -0.203 0.000 0.995 466 Y HN 0.142 nan 8.280 nan 0.000 0.505 467 H N -0.129 118.896 119.070 -0.075 0.000 2.421 467 H HA -0.077 4.479 4.556 0.000 0.000 0.298 467 H C 1.112 176.363 175.328 -0.128 0.000 1.087 467 H CA 1.435 57.371 56.048 -0.187 0.000 1.330 467 H CB -0.460 29.261 29.762 -0.069 0.000 1.388 467 H HN 0.386 nan 8.280 nan 0.000 0.526 468 N N 1.559 120.297 118.700 0.064 0.000 2.370 468 N HA -0.056 4.684 4.740 0.000 0.000 0.198 468 N C 0.235 175.757 175.510 0.021 0.000 1.156 468 N CA 0.074 53.152 53.050 0.047 0.000 0.839 468 N CB 0.260 38.797 38.487 0.083 0.000 0.989 468 N HN 0.053 nan 8.380 nan 0.000 0.468 469 K N -0.007 120.379 120.400 -0.023 0.000 3.016 469 K HA -0.181 4.140 4.320 0.000 0.000 0.262 469 K C 0.838 177.449 176.600 0.019 0.000 1.043 469 K CA 0.305 56.575 56.287 -0.028 0.000 0.761 469 K CB -1.959 30.516 32.500 -0.042 0.000 1.230 469 K HN 0.371 nan 8.250 nan 0.000 0.485 470 L N -0.450 120.805 121.223 0.053 0.000 2.307 470 L HA 0.178 4.518 4.340 0.000 0.000 0.211 470 L C 1.380 178.276 176.870 0.044 0.000 1.099 470 L CA 0.604 55.468 54.840 0.040 0.000 0.816 470 L CB 0.055 42.134 42.059 0.033 0.000 0.952 470 L HN 0.315 nan 8.230 nan 0.000 0.455 471 I N -3.783 116.841 120.570 0.090 0.000 3.042 471 I HA 0.470 4.640 4.170 0.000 0.000 0.310 471 I C -1.160 175.062 176.117 0.174 0.000 1.117 471 I CA -1.150 60.206 61.300 0.094 0.000 1.003 471 I CB 1.877 39.920 38.000 0.073 0.000 1.228 471 I HN -0.149 nan 8.210 nan 0.000 0.443 472 D N 1.964 122.449 120.400 0.141 0.000 2.539 472 D HA 0.220 4.860 4.640 0.000 0.000 0.276 472 D C 0.502 176.899 176.300 0.162 0.000 1.206 472 D CA -0.465 53.664 54.000 0.216 0.000 1.081 472 D CB 0.575 41.457 40.800 0.137 0.000 1.142 472 D HN 0.577 nan 8.370 nan 0.000 0.595 473 F N 0.120 120.090 119.950 0.034 0.000 2.234 473 F HA -0.084 4.444 4.527 0.000 0.000 0.299 473 F C 2.268 178.015 175.800 -0.089 0.000 1.087 473 F CA 1.139 59.036 58.000 -0.171 0.000 1.340 473 F CB -0.179 38.739 39.000 -0.137 0.000 1.031 473 F HN 0.224 nan 8.300 nan 0.000 0.500 474 S N 0.092 115.793 115.700 0.001 0.000 2.359 474 S HA -0.277 4.193 4.470 0.000 0.000 0.224 474 S C 1.864 176.370 174.600 -0.156 0.000 1.035 474 S CA 1.717 59.889 58.200 -0.047 0.000 1.018 474 S CB -0.445 62.779 63.200 0.042 0.000 0.876 474 S HN 0.521 nan 8.310 nan 0.000 0.448 475 Q N 0.365 120.091 119.800 -0.124 0.000 2.079 475 Q HA -0.056 4.285 4.340 0.000 0.000 0.200 475 Q C 2.309 178.176 176.000 -0.222 0.000 0.974 475 Q CA 1.278 57.009 55.803 -0.119 0.000 0.840 475 Q CB -0.405 28.299 28.738 -0.056 0.000 0.898 475 Q HN 0.356 nan 8.270 nan 0.000 0.430 476 V N 1.284 120.982 119.914 -0.359 0.000 2.282 476 V HA -0.300 3.820 4.120 0.000 0.000 0.249 476 V C 2.205 177.953 176.094 -0.576 0.000 1.057 476 V CA 1.723 63.727 62.300 -0.493 0.000 1.032 476 V CB -0.622 30.718 31.823 -0.804 0.000 0.645 476 V HN 0.359 nan 8.190 nan 0.000 0.447 477 L N -0.617 120.168 121.223 -0.730 0.000 2.012 477 L HA -0.271 4.069 4.340 0.000 0.000 0.210 477 L C 2.688 179.259 176.870 -0.499 0.000 1.073 477 L CA 2.128 56.518 54.840 -0.750 0.000 0.748 477 L CB -0.587 41.133 42.059 -0.564 0.000 0.891 477 L HN 0.405 nan 8.230 nan 0.000 0.431 478 Q N 0.196 119.860 119.800 -0.227 0.000 2.020 478 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 478 Q C 2.382 178.363 176.000 -0.031 0.000 0.982 478 Q CA 1.620 57.396 55.803 -0.046 0.000 0.838 478 Q CB -0.069 28.658 28.738 -0.019 0.000 0.899 478 Q HN 0.466 nan 8.270 nan 0.000 0.423 479 L N -0.292 120.880 121.223 -0.086 0.000 1.989 479 L HA -0.232 4.109 4.340 0.000 0.000 0.211 479 L C 2.467 179.324 176.870 -0.022 0.000 1.071 479 L CA 1.196 56.011 54.840 -0.043 0.000 0.749 479 L CB -0.726 41.299 42.059 -0.056 0.000 0.890 479 L HN 0.168 nan 8.230 nan 0.000 0.431 480 V N -0.475 119.376 119.914 -0.105 0.000 2.255 480 V HA -0.305 3.816 4.120 0.000 0.000 0.247 480 V C 2.330 178.496 176.094 0.119 0.000 1.051 480 V CA 1.908 64.181 62.300 -0.046 0.000 1.018 480 V CB -0.702 31.014 31.823 -0.179 0.000 0.641 480 V HN 0.221 nan 8.190 nan 0.000 0.445 481 F N 1.468 121.460 119.950 0.071 0.000 2.333 481 F HA -0.123 4.404 4.527 0.000 0.000 0.300 481 F C 2.738 178.608 175.800 0.117 0.000 1.083 481 F CA 1.112 59.190 58.000 0.130 0.000 1.395 481 F CB -1.416 37.687 39.000 0.172 0.000 1.056 481 F HN 0.347 nan 8.300 nan 0.000 0.529 482 S N -0.074 115.775 115.700 0.247 0.000 2.423 482 S HA -0.040 4.430 4.470 0.000 0.000 0.231 482 S C 1.932 176.630 174.600 0.162 0.000 1.014 482 S CA 0.712 59.014 58.200 0.169 0.000 0.965 482 S CB -0.652 62.610 63.200 0.103 0.000 0.785 482 S HN 0.199 nan 8.310 nan 0.000 0.495 483 A N 1.708 124.621 122.820 0.155 0.000 2.302 483 A HA 0.437 4.757 4.320 0.000 0.000 0.219 483 A C 1.060 178.722 177.584 0.130 0.000 1.243 483 A CA 0.110 52.219 52.037 0.120 0.000 0.856 483 A CB -0.635 18.415 19.000 0.083 0.000 0.893 483 A HN 0.638 nan 8.150 nan 0.000 0.491 484 S N -0.398 115.422 115.700 0.201 0.000 2.548 484 S HA 0.327 4.797 4.470 0.000 0.000 0.277 484 S C 0.285 175.081 174.600 0.327 0.000 1.315 484 S CA -0.180 58.142 58.200 0.203 0.000 1.050 484 S CB 1.180 64.554 63.200 0.290 0.000 0.918 484 S HN 0.483 nan 8.310 nan 0.000 0.497 485 E N 1.816 122.122 120.200 0.177 0.000 2.290 485 E HA 0.099 4.449 4.350 0.000 0.000 0.199 485 E C -0.224 176.280 176.600 -0.160 0.000 0.912 485 E CA 0.211 56.632 56.400 0.035 0.000 0.924 485 E CB 0.275 29.962 29.700 -0.021 0.000 0.901 485 E HN 0.612 nan 8.360 nan 0.000 0.487 486 K N 1.275 121.662 120.400 -0.022 0.000 2.213 486 K HA 0.438 4.758 4.320 0.000 0.000 0.270 486 K C -1.052 175.593 176.600 0.076 0.000 1.002 486 K CA -0.452 55.765 56.287 -0.115 0.000 0.868 486 K CB 0.970 33.453 32.500 -0.030 0.000 1.093 486 K HN -0.049 nan 8.250 nan 0.000 0.454 487 F N -0.296 119.575 119.950 -0.131 0.000 2.714 487 F HA 0.258 4.785 4.527 0.000 0.000 0.313 487 F C -3.048 172.457 175.800 -0.493 0.000 1.104 487 F CA -2.419 55.294 58.000 -0.478 0.000 1.005 487 F CB -0.008 38.751 39.000 -0.401 0.000 1.268 487 F HN 0.297 nan 8.300 nan 0.000 0.449 488 P HA 0.248 nan 4.420 nan 0.000 0.264 488 P C -0.467 176.794 177.300 -0.065 0.000 1.183 488 P CA 0.248 63.203 63.100 -0.242 0.000 0.763 488 P CB 1.069 32.623 31.700 -0.243 0.000 0.807 489 I N 2.682 123.218 120.570 -0.058 0.000 2.442 489 I HA 0.142 4.312 4.170 0.000 0.000 0.279 489 I C 0.965 177.070 176.117 -0.021 0.000 1.081 489 I CA -0.636 60.662 61.300 -0.003 0.000 1.197 489 I CB 0.551 38.528 38.000 -0.038 0.000 1.394 489 I HN 0.189 nan 8.210 nan 0.000 0.488 490 Q N 3.401 123.190 119.800 -0.019 0.000 2.454 490 Q HA 0.170 4.510 4.340 0.000 0.000 0.247 490 Q C -0.216 175.769 176.000 -0.026 0.000 1.028 490 Q CA 0.192 55.980 55.803 -0.025 0.000 0.910 490 Q CB 1.645 30.366 28.738 -0.028 0.000 1.276 490 Q HN 0.440 nan 8.270 nan 0.000 0.489 491 E N 1.051 121.237 120.200 -0.024 0.000 2.187 491 E HA 0.166 4.516 4.350 0.000 0.000 0.268 491 E C -1.298 175.289 176.600 -0.022 0.000 0.896 491 E CA -0.573 55.813 56.400 -0.023 0.000 0.766 491 E CB 0.593 30.282 29.700 -0.020 0.000 1.142 491 E HN 0.449 nan 8.360 nan 0.000 0.408 492 N N 3.265 121.950 118.700 -0.025 0.000 2.631 492 N HA -0.234 4.506 4.740 0.000 0.000 0.303 492 N C -1.326 174.175 175.510 -0.016 0.000 1.241 492 N CA 0.996 54.033 53.050 -0.021 0.000 0.725 492 N CB -0.365 38.113 38.487 -0.014 0.000 0.989 492 N HN 0.503 nan 8.380 nan 0.000 0.548 493 Q N 1.971 121.759 119.800 -0.021 0.000 2.257 493 Q HA 0.447 4.787 4.340 0.000 0.000 0.255 493 Q C -2.114 173.887 176.000 0.002 0.000 0.920 493 Q CA -1.805 53.991 55.803 -0.012 0.000 0.927 493 Q CB 0.947 29.671 28.738 -0.024 0.000 1.229 493 Q HN 0.305 nan 8.270 nan 0.000 0.433 494 P HA -0.154 nan 4.420 nan 0.000 0.267 494 P C 0.313 177.631 177.300 0.030 0.000 1.195 494 P CA -0.123 62.987 63.100 0.017 0.000 0.773 494 P CB 0.529 32.240 31.700 0.017 0.000 0.837 495 L N 5.574 126.816 121.223 0.031 0.000 2.083 495 L HA -0.032 4.308 4.340 0.000 0.000 0.209 495 L C -0.965 175.933 176.870 0.047 0.000 1.083 495 L CA 2.223 57.089 54.840 0.043 0.000 0.752 495 L CB -2.021 40.059 42.059 0.035 0.000 0.899 495 L HN 0.391 nan 8.230 nan 0.000 0.433 496 P HA -0.114 nan 4.420 nan 0.000 0.220 496 P C 1.135 178.462 177.300 0.046 0.000 1.148 496 P CA 1.180 64.300 63.100 0.034 0.000 0.803 496 P CB 0.170 31.885 31.700 0.025 0.000 0.782 497 E N -1.117 119.115 120.200 0.053 0.000 2.112 497 E HA -0.128 4.222 4.350 0.000 0.000 0.190 497 E C 2.178 178.846 176.600 0.114 0.000 0.979 497 E CA 0.822 57.264 56.400 0.070 0.000 0.814 497 E CB -0.549 29.184 29.700 0.055 0.000 0.762 497 E HN 0.181 nan 8.360 nan 0.000 0.460 498 Q N 0.369 120.239 119.800 0.116 0.000 2.030 498 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 498 Q C 2.403 178.491 176.000 0.146 0.000 0.986 498 Q CA 1.245 57.155 55.803 0.178 0.000 0.843 498 Q CB -0.550 28.298 28.738 0.182 0.000 0.904 498 Q HN 0.346 nan 8.270 nan 0.000 0.420 499 L N -0.153 121.122 121.223 0.086 0.000 2.131 499 L HA -0.191 4.149 4.340 0.000 0.000 0.210 499 L C 2.447 179.335 176.870 0.030 0.000 1.092 499 L CA 0.770 55.634 54.840 0.041 0.000 0.759 499 L CB -0.398 41.678 42.059 0.028 0.000 0.903 499 L HN 0.219 nan 8.230 nan 0.000 0.435 500 M N -0.422 119.213 119.600 0.059 0.000 2.132 500 M HA -0.213 4.267 4.480 0.000 0.000 0.263 500 M C 2.066 178.393 176.300 0.045 0.000 1.065 500 M CA 1.758 57.085 55.300 0.044 0.000 1.122 500 M CB -0.586 32.049 32.600 0.059 0.000 1.365 500 M HN 0.169 nan 8.290 nan 0.000 0.411 501 F N 0.027 119.948 119.950 -0.047 0.000 2.113 501 F HA -0.131 4.396 4.527 0.000 0.000 0.297 501 F C 1.670 177.390 175.800 -0.134 0.000 1.103 501 F CA 1.642 59.599 58.000 -0.071 0.000 1.248 501 F CB -0.370 38.607 39.000 -0.038 0.000 0.999 501 F HN 0.109 nan 8.300 nan 0.000 0.475 502 L N -0.674 120.491 121.223 -0.096 0.000 2.191 502 L HA -0.192 4.148 4.340 0.000 0.000 0.212 502 L C 2.448 179.182 176.870 -0.228 0.000 1.103 502 L CA 1.089 55.783 54.840 -0.244 0.000 0.769 502 L CB -0.901 41.053 42.059 -0.176 0.000 0.908 502 L HN 0.129 nan 8.230 nan 0.000 0.438 503 S N -0.079 115.525 115.700 -0.160 0.000 2.357 503 S HA -0.146 4.324 4.470 0.000 0.000 0.221 503 S C 1.871 176.372 174.600 -0.164 0.000 1.031 503 S CA 1.249 59.373 58.200 -0.127 0.000 0.982 503 S CB -0.311 62.842 63.200 -0.078 0.000 0.853 503 S HN 0.489 nan 8.310 nan 0.000 0.458 504 N N 1.592 120.166 118.700 -0.209 0.000 2.166 504 N HA -0.102 4.638 4.740 0.000 0.000 0.186 504 N C 1.844 177.178 175.510 -0.293 0.000 1.019 504 N CA 0.956 53.871 53.050 -0.224 0.000 0.856 504 N CB -0.425 37.924 38.487 -0.230 0.000 0.993 504 N HN 0.303 nan 8.380 nan 0.000 0.426 505 L N 2.030 122.982 121.223 -0.451 0.000 2.017 505 L HA -0.057 4.283 4.340 0.000 0.000 0.208 505 L C 2.278 179.004 176.870 -0.239 0.000 1.073 505 L CA 1.761 56.339 54.840 -0.437 0.000 0.745 505 L CB -0.981 40.714 42.059 -0.608 0.000 0.894 505 L HN 0.065 nan 8.230 nan 0.000 0.432 506 E N 0.232 120.313 120.200 -0.197 0.000 2.209 506 E HA -0.250 4.100 4.350 0.000 0.000 0.196 506 E C 2.038 178.583 176.600 -0.091 0.000 0.993 506 E CA 1.221 57.549 56.400 -0.120 0.000 0.819 506 E CB 0.009 29.650 29.700 -0.099 0.000 0.745 506 E HN 0.558 nan 8.360 nan 0.000 0.477 507 K N -0.049 120.288 120.400 -0.105 0.000 2.400 507 K HA 0.026 4.346 4.320 0.000 0.000 0.194 507 K C 0.719 177.277 176.600 -0.069 0.000 1.033 507 K CA -0.117 56.124 56.287 -0.076 0.000 1.021 507 K CB 0.326 32.780 32.500 -0.076 0.000 0.808 507 K HN 0.018 nan 8.250 nan 0.000 0.505 508 Q N 1.305 121.052 119.800 -0.088 0.000 2.474 508 Q HA -0.011 4.329 4.340 0.000 0.000 0.256 508 Q C 0.361 176.345 176.000 -0.027 0.000 1.048 508 Q CA 0.471 56.232 55.803 -0.070 0.000 0.922 508 Q CB 0.643 29.323 28.738 -0.096 0.000 1.288 508 Q HN 0.266 nan 8.270 nan 0.000 0.484 509 T N -1.253 113.296 114.554 -0.008 0.000 2.813 509 T HA 0.130 4.480 4.350 0.000 0.000 0.297 509 T C -1.715 173.031 174.700 0.077 0.000 1.036 509 T CA -1.454 60.667 62.100 0.034 0.000 1.044 509 T CB 0.281 69.170 68.868 0.035 0.000 0.993 509 T HN 0.253 nan 8.240 nan 0.000 0.535 510 P HA -0.231 nan 4.420 nan 0.000 0.216 510 P C 1.213 178.667 177.300 0.256 0.000 1.151 510 P CA 1.287 64.508 63.100 0.201 0.000 0.953 510 P CB -0.197 31.664 31.700 0.268 0.000 0.789 511 F N -0.088 119.945 119.950 0.138 0.000 2.102 511 F HA -0.181 4.346 4.527 0.000 0.000 0.298 511 F C 2.194 178.049 175.800 0.091 0.000 1.105 511 F CA 1.825 59.881 58.000 0.094 0.000 1.239 511 F CB -1.008 37.922 39.000 -0.116 0.000 0.991 511 F HN -0.134 nan 8.300 nan 0.000 0.474 512 A N 0.097 122.902 122.820 -0.024 0.000 1.933 512 A HA -0.215 4.105 4.320 0.000 0.000 0.218 512 A C 2.319 179.830 177.584 -0.122 0.000 1.175 512 A CA 1.791 53.749 52.037 -0.132 0.000 0.628 512 A CB -0.840 18.136 19.000 -0.040 0.000 0.814 512 A HN 0.495 nan 8.150 nan 0.000 0.444 513 K N -0.264 120.103 120.400 -0.056 0.000 2.025 513 K HA -0.063 4.257 4.320 0.000 0.000 0.207 513 K C 2.112 178.702 176.600 -0.017 0.000 1.049 513 K CA 1.160 57.423 56.287 -0.041 0.000 0.933 513 K CB -0.329 32.166 32.500 -0.008 0.000 0.714 513 K HN 0.349 nan 8.250 nan 0.000 0.438 514 A N 0.586 123.406 122.820 0.000 0.000 2.019 514 A HA -0.091 4.229 4.320 0.000 0.000 0.219 514 A C 2.132 179.722 177.584 0.011 0.000 1.164 514 A CA 1.415 53.474 52.037 0.036 0.000 0.644 514 A CB -0.369 18.708 19.000 0.129 0.000 0.805 514 A HN 0.194 nan 8.150 nan 0.000 0.449 515 V N -0.595 119.269 119.914 -0.083 0.000 2.346 515 V HA -0.080 4.041 4.120 0.000 0.000 0.244 515 V C 2.801 178.960 176.094 0.109 0.000 1.037 515 V CA 1.784 64.101 62.300 0.028 0.000 1.029 515 V CB -1.194 30.537 31.823 -0.154 0.000 0.663 515 V HN 0.574 nan 8.190 nan 0.000 0.454 516 G N -1.064 107.766 108.800 0.049 0.000 2.408 516 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 516 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 516 G C 1.936 176.969 174.900 0.222 0.000 1.150 516 G CA 1.271 46.456 45.100 0.142 0.000 0.776 516 G HN 0.482 nan 8.290 nan 0.000 0.542 517 S N 0.247 116.030 115.700 0.139 0.000 2.383 517 S HA -0.081 4.390 4.470 0.000 0.000 0.227 517 S C 2.633 177.352 174.600 0.197 0.000 1.026 517 S CA 1.839 60.137 58.200 0.163 0.000 0.981 517 S CB -0.343 62.915 63.200 0.096 0.000 0.818 517 S HN 0.281 nan 8.310 nan 0.000 0.472 518 S N 1.389 117.206 115.700 0.195 0.000 2.368 518 S HA 0.046 4.516 4.470 0.000 0.000 0.224 518 S C 1.736 176.476 174.600 0.233 0.000 1.029 518 S CA 1.109 59.460 58.200 0.253 0.000 0.988 518 S CB -0.293 63.140 63.200 0.389 0.000 0.838 518 S HN 0.477 nan 8.310 nan 0.000 0.462 519 I N 0.213 120.869 120.570 0.143 0.000 2.439 519 I HA -0.078 4.092 4.170 0.000 0.000 0.251 519 I C 1.975 178.055 176.117 -0.060 0.000 1.139 519 I CA 1.104 62.355 61.300 -0.081 0.000 1.438 519 I CB -1.121 36.738 38.000 -0.235 0.000 1.085 519 I HN 0.312 nan 8.210 nan 0.000 0.427 520 Y N 2.073 122.343 120.300 -0.050 0.000 2.421 520 Y HA -0.208 4.343 4.550 0.000 0.000 0.292 520 Y C 2.372 178.231 175.900 -0.068 0.000 1.136 520 Y CA 1.403 59.450 58.100 -0.089 0.000 1.255 520 Y CB -0.080 38.424 38.460 0.073 0.000 0.991 520 Y HN -0.045 nan 8.280 nan 0.000 0.552 521 K N 0.119 120.519 120.400 -0.000 0.000 2.097 521 K HA -0.072 4.248 4.320 0.000 0.000 0.205 521 K C 1.855 178.378 176.600 -0.129 0.000 1.050 521 K CA 1.426 57.689 56.287 -0.040 0.000 0.938 521 K CB -0.380 32.147 32.500 0.044 0.000 0.718 521 K HN 0.368 nan 8.250 nan 0.000 0.442 522 L N -0.542 120.586 121.223 -0.158 0.000 2.240 522 L HA -0.085 4.255 4.340 0.000 0.000 0.211 522 L C 1.994 178.691 176.870 -0.288 0.000 1.106 522 L CA 0.321 55.031 54.840 -0.216 0.000 0.793 522 L CB -0.314 41.541 42.059 -0.339 0.000 0.927 522 L HN -0.067 nan 8.230 nan 0.000 0.446 523 V N 0.252 119.938 119.914 -0.379 0.000 2.237 523 V HA -0.295 3.825 4.120 0.000 0.000 0.245 523 V C 2.774 178.635 176.094 -0.388 0.000 1.046 523 V CA 2.603 64.646 62.300 -0.428 0.000 1.007 523 V CB -0.981 30.463 31.823 -0.631 0.000 0.638 523 V HN 0.655 nan 8.190 nan 0.000 0.445 524 T N -1.220 113.036 114.554 -0.497 0.000 2.770 524 T HA -0.050 4.300 4.350 0.000 0.000 0.263 524 T C 1.898 176.493 174.700 -0.175 0.000 1.039 524 T CA 1.398 63.295 62.100 -0.338 0.000 1.142 524 T CB -0.858 67.801 68.868 -0.348 0.000 0.868 524 T HN 0.482 nan 8.240 nan 0.000 0.435 525 G N 0.791 109.505 108.800 -0.143 0.000 2.813 525 G HA2 0.144 4.104 3.960 0.000 0.000 0.209 525 G HA3 0.144 4.104 3.960 0.000 0.000 0.209 525 G C 1.239 176.122 174.900 -0.029 0.000 1.150 525 G CA -0.007 45.053 45.100 -0.066 0.000 0.785 525 G HN 0.569 nan 8.290 nan 0.000 0.535 526 K N -0.885 119.494 120.400 -0.034 0.000 2.582 526 K HA 0.165 4.485 4.320 0.000 0.000 0.204 526 K C 0.377 177.020 176.600 0.071 0.000 1.221 526 K CA -0.301 56.019 56.287 0.056 0.000 1.048 526 K CB 0.472 33.072 32.500 0.166 0.000 1.011 526 K HN 0.183 nan 8.250 nan 0.000 0.597 527 N N 1.753 120.438 118.700 -0.026 0.000 2.747 527 N HA -0.177 4.563 4.740 0.000 0.000 0.249 527 N C -0.531 174.981 175.510 0.002 0.000 1.107 527 N CA 0.047 53.078 53.050 -0.032 0.000 0.707 527 N CB -0.886 37.596 38.487 -0.007 0.000 1.054 527 N HN 0.243 nan 8.380 nan 0.000 0.555 528 L N 0.825 122.010 121.223 -0.065 0.000 2.490 528 L HA 0.120 4.460 4.340 0.000 0.000 0.274 528 L C 0.742 177.545 176.870 -0.113 0.000 1.201 528 L CA 0.182 54.946 54.840 -0.127 0.000 0.869 528 L CB 0.768 42.477 42.059 -0.585 0.000 1.123 528 L HN 0.091 nan 8.230 nan 0.000 0.484 529 S N 3.359 119.033 115.700 -0.043 0.000 2.544 529 S HA -0.033 4.437 4.470 0.000 0.000 0.290 529 S C 0.997 175.571 174.600 -0.044 0.000 1.276 529 S CA -0.458 57.727 58.200 -0.025 0.000 1.075 529 S CB 0.474 63.682 63.200 0.013 0.000 0.849 529 S HN 0.659 nan 8.310 nan 0.000 0.494 530 L N 5.056 126.226 121.223 -0.089 0.000 2.083 530 L HA -0.044 4.296 4.340 0.000 0.000 0.209 530 L C 1.851 178.675 176.870 -0.077 0.000 1.083 530 L CA 1.947 56.692 54.840 -0.159 0.000 0.752 530 L CB -0.506 41.483 42.059 -0.118 0.000 0.899 530 L HN 0.724 nan 8.230 nan 0.000 0.433 531 D N -1.272 119.131 120.400 0.006 0.000 2.144 531 D HA -0.233 4.407 4.640 0.000 0.000 0.200 531 D C 2.041 178.376 176.300 0.059 0.000 0.978 531 D CA 1.213 55.239 54.000 0.043 0.000 0.833 531 D CB -0.323 40.509 40.800 0.054 0.000 0.961 531 D HN 0.368 nan 8.370 nan 0.000 0.470 532 F N 2.226 122.120 119.950 -0.094 0.000 2.171 532 F HA -0.091 4.436 4.527 0.000 0.000 0.300 532 F C 2.318 178.008 175.800 -0.183 0.000 1.090 532 F CA 1.165 59.092 58.000 -0.123 0.000 1.293 532 F CB -0.170 38.745 39.000 -0.141 0.000 1.013 532 F HN -0.081 nan 8.300 nan 0.000 0.486 533 A N -0.543 122.197 122.820 -0.135 0.000 1.877 533 A HA -0.178 4.142 4.320 0.000 0.000 0.216 533 A C 2.388 179.935 177.584 -0.061 0.000 1.186 533 A CA 2.077 53.970 52.037 -0.239 0.000 0.620 533 A CB -1.306 17.465 19.000 -0.381 0.000 0.822 533 A HN 0.409 nan 8.150 nan 0.000 0.443 534 S N -0.248 115.489 115.700 0.061 0.000 2.370 534 S HA -0.233 4.237 4.470 0.000 0.000 0.226 534 S C 2.103 176.695 174.600 -0.014 0.000 1.033 534 S CA 1.708 59.996 58.200 0.146 0.000 1.011 534 S CB -0.367 62.918 63.200 0.141 0.000 0.852 534 S HN 0.714 nan 8.310 nan 0.000 0.457 535 Q N 0.385 120.120 119.800 -0.108 0.000 2.084 535 Q HA -0.059 4.282 4.340 0.000 0.000 0.202 535 Q C 2.076 177.956 176.000 -0.200 0.000 0.978 535 Q CA 1.114 56.826 55.803 -0.152 0.000 0.844 535 Q CB -0.300 28.321 28.738 -0.195 0.000 0.898 535 Q HN 0.438 nan 8.270 nan 0.000 0.426 536 I N 0.480 120.852 120.570 -0.331 0.000 2.286 536 I HA -0.222 3.948 4.170 0.000 0.000 0.248 536 I C 2.258 178.300 176.117 -0.126 0.000 1.115 536 I CA 1.024 62.151 61.300 -0.287 0.000 1.392 536 I CB -0.972 36.761 38.000 -0.445 0.000 1.065 536 I HN 0.274 nan 8.210 nan 0.000 0.418 537 L N 0.890 122.061 121.223 -0.088 0.000 2.109 537 L HA -0.107 4.234 4.340 0.000 0.000 0.207 537 L C 2.428 179.261 176.870 -0.060 0.000 1.086 537 L CA 1.761 56.571 54.840 -0.051 0.000 0.760 537 L CB -0.592 41.455 42.059 -0.019 0.000 0.910 537 L HN -0.007 nan 8.230 nan 0.000 0.437 538 K N 0.022 120.386 120.400 -0.060 0.000 2.002 538 K HA -0.224 4.096 4.320 0.000 0.000 0.209 538 K C 2.057 178.622 176.600 -0.057 0.000 1.048 538 K CA 1.777 58.029 56.287 -0.057 0.000 0.930 538 K CB -0.464 32.006 32.500 -0.050 0.000 0.714 538 K HN 0.508 nan 8.250 nan 0.000 0.438 539 E N 0.398 120.567 120.200 -0.052 0.000 2.070 539 E HA -0.204 4.146 4.350 0.000 0.000 0.197 539 E C 1.825 178.408 176.600 -0.029 0.000 1.004 539 E CA 1.375 57.752 56.400 -0.037 0.000 0.805 539 E CB -0.035 29.653 29.700 -0.020 0.000 0.744 539 E HN 0.282 nan 8.360 nan 0.000 0.451 540 A N 0.221 123.045 122.820 0.005 0.000 1.972 540 A HA -0.149 4.171 4.320 0.000 0.000 0.219 540 A C 2.279 179.861 177.584 -0.003 0.000 1.169 540 A CA 1.681 53.767 52.037 0.081 0.000 0.635 540 A CB -0.614 18.416 19.000 0.051 0.000 0.810 540 A HN 0.314 nan 8.150 nan 0.000 0.446 541 S N -0.660 115.007 115.700 -0.055 0.000 2.402 541 S HA -0.053 4.417 4.470 0.000 0.000 0.229 541 S C 1.789 176.305 174.600 -0.139 0.000 1.021 541 S CA 1.238 59.386 58.200 -0.087 0.000 0.974 541 S CB -0.450 62.704 63.200 -0.077 0.000 0.800 541 S HN 0.517 nan 8.310 nan 0.000 0.484 542 I N 0.808 121.294 120.570 -0.139 0.000 2.500 542 I HA -0.076 4.094 4.170 0.000 0.000 0.252 542 I C 1.989 177.948 176.117 -0.263 0.000 1.142 542 I CA 0.628 61.834 61.300 -0.156 0.000 1.451 542 I CB -0.212 37.725 38.000 -0.105 0.000 1.093 542 I HN 0.267 nan 8.210 nan 0.000 0.430 543 L N 0.406 121.407 121.223 -0.370 0.000 2.046 543 L HA -0.160 4.180 4.340 0.000 0.000 0.208 543 L C 1.535 177.728 176.870 -1.128 0.000 1.077 543 L CA 1.018 55.442 54.840 -0.693 0.000 0.747 543 L CB -0.417 41.158 42.059 -0.808 0.000 0.896 543 L HN 0.252 nan 8.230 nan 0.000 0.432 544 E N 0.000 119.543 120.200 -1.094 0.000 2.725 544 E HA 0.000 4.350 4.350 0.000 0.000 0.291 544 E CA 0.000 55.769 56.400 -1.052 0.000 0.976 544 E CB 0.000 29.393 29.700 -0.511 0.000 0.812 544 E HN 0.000 nan 8.360 nan 0.000 0.440