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 2hyb_1_C DATA FIRST_RESID 402 DATA SEQUENCE SILHTVNKSP FERNSLESCL KFATEGASVL LFEDGIYAAL AGTRVESQVT DATA SEQUENCE EALGKLKLYV LGPDLKARGF SDERVIPGIS VVDYAGFVDL TTECDTVQAW DATA SEQUENCE L 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 402 S HA 0.000 nan 4.470 nan 0.000 0.327 402 S C 0.000 174.597 174.600 -0.005 0.000 1.055 402 S CA 0.000 58.211 58.200 0.019 0.000 1.107 402 S CB 0.000 63.216 63.200 0.027 0.000 0.593 403 I N 3.415 123.978 120.570 -0.011 0.000 2.385 403 I HA 0.483 4.653 4.170 -0.000 0.000 0.294 403 I C -0.843 175.192 176.117 -0.137 0.000 0.988 403 I CA -0.707 60.523 61.300 -0.117 0.000 1.265 403 I CB 1.765 39.625 38.000 -0.234 0.000 1.388 403 I HN 0.299 nan 8.210 nan 0.000 0.480 404 L N 7.390 128.521 121.223 -0.154 0.000 2.283 404 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 404 L C -0.340 176.481 176.870 -0.081 0.000 1.033 404 L CA -0.102 54.695 54.840 -0.072 0.000 0.848 404 L CB 0.044 42.077 42.059 -0.042 0.000 1.226 404 L HN 0.432 nan 8.230 nan 0.000 0.429 405 H N 2.702 121.867 119.070 0.158 0.000 2.562 405 H HA 0.498 5.054 4.556 -0.000 0.000 0.352 405 H C -0.168 175.286 175.328 0.211 0.000 1.125 405 H CA 0.173 56.386 56.048 0.276 0.000 1.379 405 H CB 1.302 31.271 29.762 0.346 0.000 1.464 405 H HN 0.647 nan 8.280 nan 0.000 0.563 406 T N -0.772 114.034 114.554 0.421 0.000 2.848 406 T HA 0.496 4.846 4.350 -0.000 0.000 0.285 406 T C -0.565 174.399 174.700 0.439 0.000 0.995 406 T CA -0.878 61.428 62.100 0.343 0.000 0.970 406 T CB 0.975 70.035 68.868 0.320 0.000 0.976 406 T HN 0.229 nan 8.240 nan 0.000 0.441 407 V N 4.366 124.478 119.914 0.330 0.000 2.407 407 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 407 V C 0.731 176.861 176.094 0.059 0.000 1.018 407 V CA -0.870 61.544 62.300 0.190 0.000 0.842 407 V CB 1.038 32.891 31.823 0.050 0.000 0.996 407 V HN 1.098 nan 8.190 nan 0.000 0.426 408 N N 2.211 120.856 118.700 -0.092 0.000 2.187 408 N HA 0.246 4.985 4.740 -0.000 0.000 0.212 408 N C 0.058 175.425 175.510 -0.238 0.000 1.152 408 N CA -0.634 52.139 53.050 -0.462 0.000 0.872 408 N CB 0.694 38.751 38.487 -0.717 0.000 1.025 408 N HN 0.363 nan 8.380 nan 0.000 0.514 409 K N 0.597 120.938 120.400 -0.099 0.000 2.259 409 K HA 0.300 4.620 4.320 -0.000 0.000 0.249 409 K C -0.725 175.855 176.600 -0.034 0.000 0.942 409 K CA -0.781 55.478 56.287 -0.046 0.000 0.816 409 K CB 1.956 34.450 32.500 -0.010 0.000 1.155 409 K HN 0.050 nan 8.250 nan 0.000 0.428 410 S N 3.459 119.174 115.700 0.024 0.000 2.544 410 S HA 0.067 4.537 4.470 -0.000 0.000 0.290 410 S C -1.391 173.122 174.600 -0.145 0.000 1.276 410 S CA -0.947 57.275 58.200 0.037 0.000 1.075 410 S CB 0.359 63.665 63.200 0.175 0.000 0.849 410 S HN 0.453 nan 8.310 nan 0.000 0.494 411 P HA -0.022 nan 4.420 nan 0.000 0.234 411 P C 0.485 177.442 177.300 -0.571 0.000 1.167 411 P CA 0.950 63.731 63.100 -0.533 0.000 0.763 411 P CB -0.130 31.155 31.700 -0.692 0.000 0.835 412 F N -0.249 119.692 119.950 -0.014 0.000 2.749 412 F HA 0.252 4.779 4.527 -0.000 0.000 0.300 412 F C 2.446 178.233 175.800 -0.022 0.000 1.103 412 F CA 0.066 58.049 58.000 -0.029 0.000 1.342 412 F CB 0.028 38.994 39.000 -0.057 0.000 1.098 412 F HN -0.019 nan 8.300 nan 0.000 0.586 413 E N 0.081 120.328 120.200 0.078 0.000 2.367 413 E HA 0.178 4.527 4.350 -0.000 0.000 0.204 413 E C 0.540 177.156 176.600 0.026 0.000 0.840 413 E CA 0.046 56.483 56.400 0.060 0.000 1.051 413 E CB 0.604 30.343 29.700 0.065 0.000 1.051 413 E HN 0.081 nan 8.360 nan 0.000 0.509 414 R N 0.959 121.458 120.500 -0.001 0.000 2.778 414 R HA 0.245 4.585 4.340 -0.000 0.000 0.277 414 R C 0.390 176.676 176.300 -0.022 0.000 0.977 414 R CA -0.227 55.873 56.100 -0.000 0.000 0.950 414 R CB 0.975 31.282 30.300 0.010 0.000 1.165 414 R HN 0.142 nan 8.270 nan 0.000 0.474 415 N N 0.581 119.282 118.700 0.002 0.000 2.461 415 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 415 N C -0.016 175.491 175.510 -0.005 0.000 1.134 415 N CA 0.352 53.399 53.050 -0.005 0.000 0.878 415 N CB 0.263 38.766 38.487 0.026 0.000 0.972 415 N HN 0.306 nan 8.380 nan 0.000 0.456 416 S N 1.358 117.066 115.700 0.015 0.000 2.359 416 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 416 S C 1.762 176.292 174.600 -0.117 0.000 1.035 416 S CA 0.457 58.683 58.200 0.044 0.000 1.018 416 S CB -0.322 62.940 63.200 0.103 0.000 0.876 416 S HN 0.351 nan 8.310 nan 0.000 0.448 417 L N 1.846 122.983 121.223 -0.143 0.000 2.012 417 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 417 L C 2.258 178.970 176.870 -0.263 0.000 1.073 417 L CA 1.942 56.652 54.840 -0.216 0.000 0.748 417 L CB -0.878 41.063 42.059 -0.198 0.000 0.891 417 L HN 0.419 nan 8.230 nan 0.000 0.431 418 E N -0.433 119.651 120.200 -0.193 0.000 2.038 418 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 418 E C 2.135 178.609 176.600 -0.209 0.000 1.000 418 E CA 1.651 57.948 56.400 -0.173 0.000 0.803 418 E CB -0.089 29.549 29.700 -0.103 0.000 0.750 418 E HN 0.466 nan 8.360 nan 0.000 0.448 419 S N 0.517 116.109 115.700 -0.180 0.000 2.370 419 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 419 S C 2.158 176.378 174.600 -0.634 0.000 1.033 419 S CA 1.070 59.192 58.200 -0.130 0.000 1.011 419 S CB -0.465 62.799 63.200 0.106 0.000 0.852 419 S HN 0.454 nan 8.310 nan 0.000 0.457 420 C N 1.706 120.267 119.300 -1.233 0.000 2.432 420 C HA 0.048 4.508 4.460 -0.000 0.000 0.277 420 C C 2.387 176.900 174.990 -0.795 0.000 1.249 420 C CA 0.531 58.509 59.018 -1.734 0.000 1.725 420 C CB -1.535 25.296 27.740 -1.514 0.000 2.028 420 C HN 0.579 nan 8.230 nan 0.000 0.477 421 L N 0.714 121.633 121.223 -0.506 0.000 2.275 421 L HA -0.100 4.239 4.340 -0.000 0.000 0.215 421 L C 2.707 179.413 176.870 -0.274 0.000 1.119 421 L CA 1.710 56.358 54.840 -0.321 0.000 0.790 421 L CB -0.693 41.222 42.059 -0.241 0.000 0.919 421 L HN 0.463 nan 8.230 nan 0.000 0.443 422 K N 0.186 120.407 120.400 -0.298 0.000 2.116 422 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 422 K C 1.637 177.934 176.600 -0.505 0.000 1.052 422 K CA 1.260 57.314 56.287 -0.388 0.000 0.952 422 K CB 0.092 32.321 32.500 -0.453 0.000 0.729 422 K HN 0.151 nan 8.250 nan 0.000 0.446 423 F N 0.686 120.556 119.950 -0.133 0.000 2.731 423 F HA 0.346 4.873 4.527 -0.000 0.000 0.298 423 F C 0.758 176.559 175.800 0.001 0.000 1.106 423 F CA -0.460 57.546 58.000 0.010 0.000 1.329 423 F CB 0.236 39.359 39.000 0.205 0.000 1.100 423 F HN -0.083 nan 8.300 nan 0.000 0.592 424 A N 0.926 123.726 122.820 -0.035 0.000 2.462 424 A HA 0.474 4.794 4.320 -0.000 0.000 0.243 424 A C 0.629 178.244 177.584 0.051 0.000 1.076 424 A CA 0.237 52.252 52.037 -0.036 0.000 0.773 424 A CB -0.184 18.668 19.000 -0.247 0.000 1.010 424 A HN 0.274 nan 8.150 nan 0.000 0.493 425 T N -0.259 114.373 114.554 0.130 0.000 2.919 425 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 425 T C 0.006 174.748 174.700 0.069 0.000 1.020 425 T CA -0.602 61.547 62.100 0.081 0.000 0.994 425 T CB 0.641 69.567 68.868 0.096 0.000 1.180 425 T HN 0.707 nan 8.240 nan 0.000 0.566 426 E N -0.041 120.186 120.200 0.044 0.000 2.652 426 E HA 0.322 4.672 4.350 -0.000 0.000 0.255 426 E C 1.456 178.085 176.600 0.050 0.000 0.952 426 E CA 1.679 58.100 56.400 0.035 0.000 0.947 426 E CB -0.759 28.956 29.700 0.025 0.000 0.912 426 E HN 1.241 nan 8.360 nan 0.000 0.489 427 G N 2.328 111.156 108.800 0.048 0.000 2.176 427 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 427 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 427 G C 0.403 175.352 174.900 0.081 0.000 0.979 427 G CA 0.180 45.313 45.100 0.056 0.000 0.641 427 G HN 0.964 nan 8.290 nan 0.000 0.530 428 A N -0.245 122.639 122.820 0.106 0.000 2.287 428 A HA 0.823 5.143 4.320 -0.000 0.000 0.273 428 A C 0.601 178.287 177.584 0.169 0.000 1.091 428 A CA 0.820 52.947 52.037 0.151 0.000 0.817 428 A CB 0.832 19.977 19.000 0.241 0.000 1.069 428 A HN 1.008 nan 8.150 nan 0.000 0.492 429 S N -0.993 114.824 115.700 0.195 0.000 2.532 429 S HA 0.636 5.106 4.470 -0.000 0.000 0.301 429 S C -0.806 173.947 174.600 0.256 0.000 1.083 429 S CA -0.485 57.858 58.200 0.238 0.000 1.025 429 S CB 1.616 64.943 63.200 0.213 0.000 1.056 429 S HN 0.629 nan 8.310 nan 0.000 0.494 430 V N 3.149 123.215 119.914 0.253 0.000 2.638 430 V HA 0.563 4.683 4.120 -0.000 0.000 0.306 430 V C -1.135 175.065 176.094 0.178 0.000 1.052 430 V CA -0.757 61.662 62.300 0.198 0.000 0.885 430 V CB 1.643 33.524 31.823 0.096 0.000 0.999 430 V HN 0.692 nan 8.190 nan 0.000 0.424 431 L N 6.093 127.367 121.223 0.084 0.000 2.349 431 L HA 0.659 4.999 4.340 -0.000 0.000 0.278 431 L C -0.991 175.906 176.870 0.045 0.000 0.996 431 L CA -0.112 54.719 54.840 -0.015 0.000 0.825 431 L CB 1.458 43.328 42.059 -0.314 0.000 1.243 431 L HN 0.576 nan 8.230 nan 0.000 0.412 432 L N 6.749 128.001 121.223 0.049 0.000 2.257 432 L HA 0.548 4.888 4.340 -0.000 0.000 0.290 432 L C -0.575 176.374 176.870 0.131 0.000 1.044 432 L CA -0.431 54.453 54.840 0.073 0.000 0.810 432 L CB 0.635 42.689 42.059 -0.008 0.000 1.193 432 L HN 0.703 nan 8.230 nan 0.000 0.425 433 F N 0.848 120.730 119.950 -0.113 0.000 2.706 433 F HA 0.712 5.239 4.527 -0.000 0.000 0.328 433 F C 0.358 176.134 175.800 -0.039 0.000 1.123 433 F CA -1.223 56.720 58.000 -0.095 0.000 0.978 433 F CB 0.646 39.583 39.000 -0.104 0.000 1.404 433 F HN 0.553 nan 8.300 nan 0.000 0.497 434 E N -0.314 119.769 120.200 -0.196 0.000 3.509 434 E HA -0.289 4.061 4.350 -0.000 0.000 0.270 434 E C 0.199 176.668 176.600 -0.219 0.000 1.485 434 E CA 1.590 57.840 56.400 -0.250 0.000 2.150 434 E CB -0.974 28.441 29.700 -0.475 0.000 2.030 434 E HN 0.830 nan 8.360 nan 0.000 0.478 435 D N -0.056 120.248 120.400 -0.160 0.000 2.384 435 D HA -0.028 4.612 4.640 -0.000 0.000 0.222 435 D C 1.614 177.868 176.300 -0.077 0.000 0.976 435 D CA 1.176 55.142 54.000 -0.056 0.000 0.915 435 D CB -0.721 40.134 40.800 0.092 0.000 0.896 435 D HN 0.482 nan 8.370 nan 0.000 0.523 436 G N 0.570 109.273 108.800 -0.161 0.000 2.448 436 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 436 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 436 G C 1.614 176.436 174.900 -0.129 0.000 1.127 436 G CA 0.029 45.056 45.100 -0.121 0.000 0.766 436 G HN 0.203 nan 8.290 nan 0.000 0.552 437 I N 0.419 120.860 120.570 -0.215 0.000 2.185 437 I HA -0.251 3.919 4.170 -0.000 0.000 0.246 437 I C 2.412 178.375 176.117 -0.257 0.000 1.088 437 I CA 1.093 62.235 61.300 -0.264 0.000 1.347 437 I CB -0.504 37.276 38.000 -0.366 0.000 1.041 437 I HN 0.358 nan 8.210 nan 0.000 0.415 438 Y N -0.178 120.069 120.300 -0.088 0.000 2.365 438 Y HA -0.283 4.266 4.550 -0.000 0.000 0.287 438 Y C 2.353 178.213 175.900 -0.066 0.000 1.162 438 Y CA 0.706 58.760 58.100 -0.076 0.000 1.260 438 Y CB -0.733 37.799 38.460 0.120 0.000 0.976 438 Y HN 0.217 nan 8.280 nan 0.000 0.548 439 A N -0.130 122.683 122.820 -0.012 0.000 2.119 439 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 439 A C 2.179 179.725 177.584 -0.062 0.000 1.153 439 A CA 1.069 53.053 52.037 -0.088 0.000 0.692 439 A CB -0.645 18.260 19.000 -0.158 0.000 0.799 439 A HN 0.360 nan 8.150 nan 0.000 0.458 440 A N -0.698 122.079 122.820 -0.072 0.000 2.251 440 A HA 0.466 4.786 4.320 -0.000 0.000 0.209 440 A C 0.660 178.203 177.584 -0.069 0.000 1.187 440 A CA -0.223 51.771 52.037 -0.070 0.000 0.823 440 A CB -0.277 18.680 19.000 -0.073 0.000 0.846 440 A HN 0.396 nan 8.150 nan 0.000 0.486 441 L N 0.999 122.173 121.223 -0.081 0.000 2.331 441 L HA 0.445 4.785 4.340 -0.000 0.000 0.278 441 L C 0.821 177.677 176.870 -0.023 0.000 1.106 441 L CA -0.641 54.141 54.840 -0.096 0.000 0.824 441 L CB 1.124 43.046 42.059 -0.227 0.000 1.142 441 L HN 0.275 nan 8.230 nan 0.000 0.443 442 A N 2.393 125.210 122.820 -0.004 0.000 2.445 442 A HA 0.488 4.808 4.320 -0.000 0.000 0.242 442 A C 1.205 178.805 177.584 0.027 0.000 1.075 442 A CA 0.625 52.670 52.037 0.013 0.000 0.777 442 A CB 0.253 19.265 19.000 0.019 0.000 1.013 442 A HN 1.100 nan 8.150 nan 0.000 0.493 443 G N 0.343 109.158 108.800 0.026 0.000 2.258 443 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.233 443 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.233 443 G C 0.826 175.743 174.900 0.029 0.000 1.006 443 G CA 1.050 46.166 45.100 0.026 0.000 0.620 443 G HN 2.163 nan 8.290 nan 0.000 0.511 444 T N -1.613 112.974 114.554 0.055 0.000 2.766 444 T HA 0.478 4.828 4.350 -0.000 0.000 0.295 444 T C 1.379 176.147 174.700 0.113 0.000 1.024 444 T CA 0.710 62.865 62.100 0.092 0.000 1.018 444 T CB 1.300 70.341 68.868 0.289 0.000 1.002 444 T HN 0.392 nan 8.240 nan 0.000 0.532 445 R N -0.008 120.581 120.500 0.149 0.000 2.139 445 R HA -0.085 4.255 4.340 -0.000 0.000 0.243 445 R C 1.791 178.166 176.300 0.125 0.000 1.145 445 R CA 1.876 58.059 56.100 0.137 0.000 0.976 445 R CB -0.614 29.799 30.300 0.189 0.000 0.866 445 R HN 0.706 nan 8.270 nan 0.000 0.449 446 V N -2.388 117.620 119.914 0.157 0.000 3.342 446 V HA 0.140 4.260 4.120 -0.000 0.000 0.322 446 V C 1.414 177.513 176.094 0.009 0.000 1.370 446 V CA 0.352 62.676 62.300 0.039 0.000 1.170 446 V CB 0.489 32.279 31.823 -0.055 0.000 1.101 446 V HN 0.240 nan 8.190 nan 0.000 0.442 447 E N 1.150 121.368 120.200 0.030 0.000 2.058 447 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 447 E C 2.196 178.788 176.600 -0.013 0.000 0.997 447 E CA 1.695 58.099 56.400 0.006 0.000 0.801 447 E CB -0.139 29.569 29.700 0.014 0.000 0.746 447 E HN 0.666 nan 8.360 nan 0.000 0.450 448 S N 0.472 116.166 115.700 -0.010 0.000 2.365 448 S HA -0.301 4.169 4.470 -0.000 0.000 0.221 448 S C 2.142 176.722 174.600 -0.033 0.000 1.037 448 S CA 2.201 60.390 58.200 -0.019 0.000 1.060 448 S CB -0.428 62.763 63.200 -0.014 0.000 0.974 448 S HN 0.543 nan 8.310 nan 0.000 0.427 449 Q N 0.089 119.865 119.800 -0.040 0.000 2.135 449 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 449 Q C 2.087 178.046 176.000 -0.069 0.000 0.981 449 Q CA 1.908 57.676 55.803 -0.058 0.000 0.856 449 Q CB -0.654 28.043 28.738 -0.068 0.000 0.902 449 Q HN 0.477 nan 8.270 nan 0.000 0.425 450 V N 1.789 121.663 119.914 -0.068 0.000 2.295 450 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 450 V C 2.319 178.374 176.094 -0.065 0.000 1.049 450 V CA 2.284 64.538 62.300 -0.075 0.000 1.024 450 V CB -1.024 30.757 31.823 -0.071 0.000 0.648 450 V HN 0.515 nan 8.190 nan 0.000 0.447 451 T N -0.783 113.740 114.554 -0.052 0.000 2.720 451 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 451 T C 1.917 176.587 174.700 -0.049 0.000 1.037 451 T CA 1.484 63.556 62.100 -0.047 0.000 1.144 451 T CB -0.276 68.570 68.868 -0.035 0.000 0.864 451 T HN 0.448 nan 8.240 nan 0.000 0.444 452 E N 1.008 121.178 120.200 -0.050 0.000 2.070 452 E HA -0.160 4.189 4.350 -0.000 0.000 0.197 452 E C 2.543 179.110 176.600 -0.056 0.000 1.004 452 E CA 1.305 57.675 56.400 -0.050 0.000 0.805 452 E CB -0.319 29.349 29.700 -0.053 0.000 0.744 452 E HN 0.494 nan 8.360 nan 0.000 0.451 453 A N 1.060 123.840 122.820 -0.067 0.000 2.024 453 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 453 A C 2.275 179.821 177.584 -0.062 0.000 1.164 453 A CA 0.937 52.931 52.037 -0.071 0.000 0.643 453 A CB -0.679 18.269 19.000 -0.086 0.000 0.806 453 A HN 0.251 nan 8.150 nan 0.000 0.451 454 L N -0.673 120.513 121.223 -0.063 0.000 2.349 454 L HA -0.161 4.179 4.340 -0.000 0.000 0.220 454 L C 2.626 179.465 176.870 -0.052 0.000 1.130 454 L CA 0.588 55.389 54.840 -0.065 0.000 0.791 454 L CB -0.794 41.225 42.059 -0.065 0.000 0.918 454 L HN 0.520 nan 8.230 nan 0.000 0.444 455 G N 1.220 109.993 108.800 -0.045 0.000 2.552 455 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 455 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 455 G C 1.603 176.485 174.900 -0.029 0.000 1.240 455 G CA 0.941 46.020 45.100 -0.036 0.000 0.796 455 G HN 0.378 nan 8.290 nan 0.000 0.568 456 K N 0.045 120.429 120.400 -0.027 0.000 2.353 456 K HA 0.311 4.631 4.320 -0.000 0.000 0.195 456 K C 0.500 177.098 176.600 -0.004 0.000 1.031 456 K CA -0.048 56.231 56.287 -0.014 0.000 1.079 456 K CB 0.032 32.524 32.500 -0.012 0.000 0.857 456 K HN 0.378 nan 8.250 nan 0.000 0.535 457 L N 1.131 122.345 121.223 -0.015 0.000 2.303 457 L HA 0.459 4.799 4.340 -0.000 0.000 0.266 457 L C -0.344 176.514 176.870 -0.020 0.000 1.011 457 L CA -1.141 53.700 54.840 0.002 0.000 0.818 457 L CB 1.835 43.892 42.059 -0.004 0.000 1.326 457 L HN -0.152 nan 8.230 nan 0.000 0.435 458 K N 2.701 123.106 120.400 0.009 0.000 2.316 458 K HA 0.548 4.868 4.320 -0.000 0.000 0.267 458 K C -1.228 175.288 176.600 -0.139 0.000 1.025 458 K CA -0.343 55.897 56.287 -0.078 0.000 0.896 458 K CB 1.267 33.802 32.500 0.059 0.000 1.124 458 K HN 0.378 nan 8.250 nan 0.000 0.451 459 L N 4.212 125.251 121.223 -0.307 0.000 2.309 459 L HA 0.483 4.823 4.340 -0.000 0.000 0.282 459 L C -0.809 175.811 176.870 -0.416 0.000 1.036 459 L CA -0.971 53.735 54.840 -0.223 0.000 0.806 459 L CB 0.362 42.340 42.059 -0.135 0.000 1.220 459 L HN 0.501 nan 8.230 nan 0.000 0.429 460 Y N 1.664 121.931 120.300 -0.054 0.000 2.512 460 Y HA 0.640 5.190 4.550 -0.000 0.000 0.348 460 Y C -0.277 175.571 175.900 -0.087 0.000 0.990 460 Y CA -0.929 57.128 58.100 -0.072 0.000 1.033 460 Y CB 2.322 40.729 38.460 -0.089 0.000 1.259 460 Y HN 0.226 nan 8.280 nan 0.000 0.461 461 V N 3.869 123.828 119.914 0.074 0.000 2.789 461 V HA 0.548 4.668 4.120 -0.000 0.000 0.311 461 V C -1.492 174.588 176.094 -0.022 0.000 1.073 461 V CA -1.016 61.286 62.300 0.003 0.000 0.921 461 V CB 1.993 33.801 31.823 -0.024 0.000 1.009 461 V HN 0.679 nan 8.190 nan 0.000 0.426 462 L N 6.525 127.718 121.223 -0.051 0.000 2.315 462 L HA 0.542 4.882 4.340 -0.000 0.000 0.283 462 L C 1.391 178.215 176.870 -0.075 0.000 1.089 462 L CA 1.385 56.167 54.840 -0.098 0.000 0.833 462 L CB 1.026 43.020 42.059 -0.108 0.000 1.170 462 L HN 0.828 nan 8.230 nan 0.000 0.442 463 G N 5.454 114.211 108.800 -0.071 0.000 2.586 463 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 463 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 463 G C -0.796 174.089 174.900 -0.025 0.000 1.216 463 G CA 1.083 46.163 45.100 -0.033 0.000 0.786 463 G HN 0.699 nan 8.290 nan 0.000 0.583 464 P HA -0.125 nan 4.420 nan 0.000 0.218 464 P C 1.292 178.612 177.300 0.034 0.000 1.154 464 P CA 1.702 64.805 63.100 0.005 0.000 0.872 464 P CB -0.008 31.682 31.700 -0.017 0.000 0.790 465 D N -1.655 118.751 120.400 0.010 0.000 2.277 465 D HA -0.007 4.632 4.640 -0.000 0.000 0.208 465 D C 2.015 178.306 176.300 -0.014 0.000 0.962 465 D CA 0.628 54.636 54.000 0.013 0.000 0.865 465 D CB -0.282 40.522 40.800 0.006 0.000 0.939 465 D HN 0.190 nan 8.370 nan 0.000 0.510 466 L N 0.763 121.983 121.223 -0.005 0.000 2.044 466 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 466 L C 2.387 179.332 176.870 0.125 0.000 1.075 466 L CA 1.159 56.020 54.840 0.036 0.000 0.747 466 L CB -0.068 42.014 42.059 0.039 0.000 0.903 466 L HN -0.075 nan 8.230 nan 0.000 0.435 467 K N -0.031 120.419 120.400 0.084 0.000 2.026 467 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 467 K C 2.147 178.790 176.600 0.073 0.000 1.048 467 K CA 1.407 57.741 56.287 0.077 0.000 0.929 467 K CB -0.377 32.156 32.500 0.054 0.000 0.713 467 K HN 0.265 nan 8.250 nan 0.000 0.439 468 A N 1.761 124.623 122.820 0.071 0.000 1.986 468 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 468 A C 1.899 179.536 177.584 0.088 0.000 1.171 468 A CA 1.412 53.492 52.037 0.072 0.000 0.640 468 A CB -0.375 18.669 19.000 0.075 0.000 0.811 468 A HN 0.243 nan 8.150 nan 0.000 0.451 469 R N -1.661 118.914 120.500 0.124 0.000 2.317 469 R HA 0.247 4.587 4.340 -0.000 0.000 0.208 469 R C 0.954 177.381 176.300 0.212 0.000 0.914 469 R CA 0.501 56.731 56.100 0.217 0.000 1.060 469 R CB 0.061 30.489 30.300 0.213 0.000 1.015 469 R HN 0.691 nan 8.270 nan 0.000 0.498 470 G N 0.755 109.592 108.800 0.062 0.000 2.164 470 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.212 470 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.212 470 G C -0.387 174.198 174.900 -0.524 0.000 1.031 470 G CA -0.591 44.379 45.100 -0.217 0.000 0.730 470 G HN 0.180 nan 8.290 nan 0.000 0.501 471 F N 1.170 121.141 119.950 0.035 0.000 2.561 471 F HA 0.674 5.201 4.527 -0.000 0.000 0.313 471 F C 0.707 176.517 175.800 0.017 0.000 1.126 471 F CA -0.395 57.624 58.000 0.032 0.000 0.918 471 F CB 2.091 41.115 39.000 0.040 0.000 1.199 471 F HN 0.269 nan 8.300 nan 0.000 0.444 472 S N 0.004 115.808 115.700 0.173 0.000 2.669 472 S HA 0.263 4.733 4.470 -0.000 0.000 0.270 472 S C 0.347 175.011 174.600 0.107 0.000 1.225 472 S CA -0.730 57.533 58.200 0.104 0.000 0.991 472 S CB 1.156 64.394 63.200 0.062 0.000 0.987 472 S HN 0.561 nan 8.310 nan 0.000 0.552 473 D N 0.871 121.311 120.400 0.066 0.000 2.265 473 D HA -0.072 4.567 4.640 -0.000 0.000 0.208 473 D C 1.645 177.974 176.300 0.047 0.000 0.977 473 D CA 0.952 54.981 54.000 0.049 0.000 0.871 473 D CB -0.135 40.684 40.800 0.032 0.000 0.925 473 D HN 0.627 nan 8.370 nan 0.000 0.485 474 E N 0.371 120.604 120.200 0.055 0.000 2.274 474 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 474 E C 1.628 178.266 176.600 0.064 0.000 0.996 474 E CA 0.412 56.842 56.400 0.049 0.000 0.840 474 E CB -0.153 29.574 29.700 0.045 0.000 0.772 474 E HN 0.311 nan 8.360 nan 0.000 0.491 475 R N 0.985 121.548 120.500 0.104 0.000 2.313 475 R HA 0.153 4.493 4.340 -0.000 0.000 0.199 475 R C 0.614 176.954 176.300 0.066 0.000 0.958 475 R CA -0.012 56.168 56.100 0.133 0.000 1.047 475 R CB -0.295 30.188 30.300 0.305 0.000 0.955 475 R HN 0.015 nan 8.270 nan 0.000 0.481 476 V N 2.017 121.954 119.914 0.038 0.000 2.834 476 V HA 0.155 4.275 4.120 -0.000 0.000 0.301 476 V C 1.074 177.164 176.094 -0.006 0.000 1.066 476 V CA -0.655 61.645 62.300 -0.000 0.000 1.052 476 V CB 1.519 33.338 31.823 -0.006 0.000 1.021 476 V HN 0.047 nan 8.190 nan 0.000 0.480 477 I N 5.663 126.220 120.570 -0.022 0.000 2.587 477 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 477 I C -2.029 174.069 176.117 -0.032 0.000 1.134 477 I CA -1.259 60.026 61.300 -0.025 0.000 1.410 477 I CB 0.583 38.562 38.000 -0.034 0.000 1.392 477 I HN 0.460 nan 8.210 nan 0.000 0.545 478 P HA 0.031 nan 4.420 nan 0.000 0.264 478 P C 0.799 178.071 177.300 -0.047 0.000 1.183 478 P CA 0.666 63.747 63.100 -0.031 0.000 0.763 478 P CB 0.657 32.344 31.700 -0.022 0.000 0.807 479 G N 2.616 111.380 108.800 -0.060 0.000 2.307 479 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.210 479 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.210 479 G C 0.078 174.902 174.900 -0.127 0.000 1.005 479 G CA -0.460 44.590 45.100 -0.084 0.000 0.634 479 G HN 0.487 nan 8.290 nan 0.000 0.496 480 I N 2.975 123.476 120.570 -0.115 0.000 2.352 480 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 480 I C 0.317 176.352 176.117 -0.138 0.000 1.036 480 I CA -0.329 60.881 61.300 -0.149 0.000 1.336 480 I CB 1.487 39.428 38.000 -0.099 0.000 1.407 480 I HN 0.091 nan 8.210 nan 0.000 0.497 481 S N 5.447 121.015 115.700 -0.219 0.000 2.545 481 S HA 0.308 4.778 4.470 -0.000 0.000 0.275 481 S C -0.019 174.596 174.600 0.025 0.000 1.299 481 S CA -0.685 57.454 58.200 -0.101 0.000 1.048 481 S CB 1.476 64.602 63.200 -0.125 0.000 0.938 481 S HN 0.322 nan 8.310 nan 0.000 0.496 482 V N 4.464 124.398 119.914 0.034 0.000 2.432 482 V HA 0.481 4.601 4.120 -0.000 0.000 0.275 482 V C 0.245 176.373 176.094 0.056 0.000 1.043 482 V CA -0.444 61.879 62.300 0.038 0.000 0.925 482 V CB 0.869 32.703 31.823 0.018 0.000 0.985 482 V HN 0.739 nan 8.190 nan 0.000 0.466 483 V N 1.795 121.732 119.914 0.038 0.000 3.001 483 V HA 0.882 5.001 4.120 -0.000 0.000 0.314 483 V C -0.700 175.369 176.094 -0.042 0.000 1.099 483 V CA -0.870 61.439 62.300 0.015 0.000 0.989 483 V CB 2.219 34.045 31.823 0.005 0.000 1.040 483 V HN 0.801 nan 8.190 nan 0.000 0.434 484 D N 0.648 121.029 120.400 -0.031 0.000 2.588 484 D HA 0.333 4.973 4.640 -0.000 0.000 0.268 484 D C 0.765 177.029 176.300 -0.059 0.000 1.176 484 D CA -0.518 53.436 54.000 -0.077 0.000 1.080 484 D CB 0.383 41.185 40.800 0.003 0.000 1.186 484 D HN 0.506 nan 8.370 nan 0.000 0.619 485 Y N -0.464 119.894 120.300 0.097 0.000 2.207 485 Y HA -0.096 4.454 4.550 -0.000 0.000 0.287 485 Y C 2.655 178.579 175.900 0.040 0.000 1.156 485 Y CA 1.623 59.776 58.100 0.087 0.000 1.182 485 Y CB -0.416 38.059 38.460 0.026 0.000 0.979 485 Y HN 0.501 nan 8.280 nan 0.000 0.521 486 A N 0.140 123.057 122.820 0.162 0.000 1.902 486 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 486 A C 2.535 180.159 177.584 0.067 0.000 1.181 486 A CA 1.809 53.898 52.037 0.086 0.000 0.623 486 A CB -1.460 17.578 19.000 0.063 0.000 0.818 486 A HN 0.473 nan 8.150 nan 0.000 0.443 487 G N -1.640 107.198 108.800 0.064 0.000 2.408 487 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 487 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 487 G C 1.532 176.467 174.900 0.058 0.000 1.150 487 G CA 0.868 45.988 45.100 0.034 0.000 0.776 487 G HN 0.548 nan 8.290 nan 0.000 0.542 488 F N 0.999 120.880 119.950 -0.114 0.000 2.095 488 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 488 F C 2.675 178.403 175.800 -0.120 0.000 1.104 488 F CA 0.988 58.896 58.000 -0.153 0.000 1.232 488 F CB 0.059 38.971 39.000 -0.146 0.000 0.987 488 F HN 0.027 nan 8.300 nan 0.000 0.475 489 V N 0.908 120.880 119.914 0.096 0.000 2.255 489 V HA -0.365 3.755 4.120 -0.000 0.000 0.247 489 V C 1.980 178.078 176.094 0.007 0.000 1.051 489 V CA 2.297 64.576 62.300 -0.035 0.000 1.018 489 V CB -0.761 31.031 31.823 -0.052 0.000 0.641 489 V HN 0.369 nan 8.190 nan 0.000 0.445 490 D N 0.002 120.409 120.400 0.011 0.000 2.116 490 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 490 D C 2.172 178.453 176.300 -0.032 0.000 0.998 490 D CA 1.421 55.414 54.000 -0.012 0.000 0.836 490 D CB -0.284 40.508 40.800 -0.013 0.000 0.951 490 D HN 0.355 nan 8.370 nan 0.000 0.449 491 L N 0.794 121.983 121.223 -0.058 0.000 2.042 491 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 491 L C 2.722 179.562 176.870 -0.049 0.000 1.076 491 L CA 1.726 56.488 54.840 -0.130 0.000 0.749 491 L CB -0.881 41.018 42.059 -0.266 0.000 0.893 491 L HN 0.185 nan 8.230 nan 0.000 0.432 492 T N -4.558 110.009 114.554 0.022 0.000 2.962 492 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 492 T C 1.722 176.415 174.700 -0.012 0.000 1.088 492 T CA 1.406 63.517 62.100 0.019 0.000 1.127 492 T CB -0.577 68.309 68.868 0.030 0.000 0.883 492 T HN 0.496 nan 8.240 nan 0.000 0.493 493 T N -0.719 113.825 114.554 -0.018 0.000 3.044 493 T HA 0.196 4.546 4.350 -0.000 0.000 0.255 493 T C 1.759 176.449 174.700 -0.017 0.000 1.073 493 T CA 0.334 62.422 62.100 -0.019 0.000 1.125 493 T CB -0.172 68.684 68.868 -0.019 0.000 0.908 493 T HN 0.491 nan 8.240 nan 0.000 0.480 494 E N 0.416 120.604 120.200 -0.020 0.000 2.072 494 E HA 0.063 4.413 4.350 -0.000 0.000 0.190 494 E C 0.684 177.278 176.600 -0.010 0.000 0.982 494 E CA 0.457 56.849 56.400 -0.014 0.000 0.803 494 E CB -0.086 29.602 29.700 -0.020 0.000 0.755 494 E HN 0.492 nan 8.360 nan 0.000 0.453 495 C N 1.477 120.766 119.300 -0.018 0.000 2.480 495 C HA 0.091 4.551 4.460 -0.000 0.000 0.358 495 C C 1.479 176.460 174.990 -0.015 0.000 1.309 495 C CA -0.781 58.229 59.018 -0.013 0.000 2.465 495 C CB 0.551 28.277 27.740 -0.023 0.000 2.379 495 C HN 0.397 nan 8.230 nan 0.000 0.642 496 D N -0.231 120.161 120.400 -0.014 0.000 2.240 496 D HA 0.073 4.712 4.640 -0.000 0.000 0.206 496 D C 0.371 176.657 176.300 -0.022 0.000 0.963 496 D CA 1.226 55.217 54.000 -0.014 0.000 0.863 496 D CB 0.122 40.917 40.800 -0.008 0.000 0.973 496 D HN 0.565 nan 8.370 nan 0.000 0.501 497 T N 0.158 114.692 114.554 -0.033 0.000 2.916 497 T HA 0.470 4.820 4.350 -0.000 0.000 0.305 497 T C -0.529 174.134 174.700 -0.061 0.000 1.119 497 T CA -0.632 61.442 62.100 -0.044 0.000 1.008 497 T CB 3.048 71.888 68.868 -0.047 0.000 1.129 497 T HN -0.344 nan 8.240 nan 0.000 0.480 498 V N 2.510 122.395 119.914 -0.047 0.000 2.483 498 V HA 0.617 4.736 4.120 -0.000 0.000 0.295 498 V C -0.242 175.822 176.094 -0.050 0.000 1.035 498 V CA -0.657 61.622 62.300 -0.035 0.000 0.896 498 V CB 1.666 33.496 31.823 0.013 0.000 0.986 498 V HN 0.863 nan 8.190 nan 0.000 0.447 499 Q N 3.011 122.781 119.800 -0.050 0.000 2.337 499 Q HA 0.656 4.996 4.340 -0.000 0.000 0.260 499 Q C -0.746 175.269 176.000 0.024 0.000 0.982 499 Q CA -0.579 55.184 55.803 -0.068 0.000 0.734 499 Q CB 1.655 30.322 28.738 -0.118 0.000 1.272 499 Q HN 0.934 nan 8.270 nan 0.000 0.461 500 A N 3.799 126.619 122.820 -0.000 0.000 2.347 500 A HA 0.317 4.637 4.320 -0.000 0.000 0.287 500 A C -1.301 176.291 177.584 0.013 0.000 1.199 500 A CA -0.266 51.835 52.037 0.107 0.000 0.851 500 A CB -0.007 19.070 19.000 0.128 0.000 1.118 500 A HN 0.741 nan 8.150 nan 0.000 0.525 501 W N 3.944 125.317 121.300 0.123 0.000 2.357 501 W HA 0.524 5.184 4.660 -0.000 0.000 0.317 501 W C -0.144 176.409 176.519 0.058 0.000 1.101 501 W CA -0.100 57.293 57.345 0.079 0.000 1.380 501 W CB 0.520 30.024 29.460 0.075 0.000 1.266 501 W HN 0.475 nan 8.180 nan 0.000 0.419 502 L N 0.000 121.329 121.223 0.177 0.000 2.949 502 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 502 L CA 0.000 54.909 54.840 0.115 0.000 0.813 502 L CB 0.000 42.099 42.059 0.066 0.000 0.961 502 L HN 0.000 nan 8.230 nan 0.000 0.502