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 2vki_1_A DATA FIRST_RESID 410 DATA SEQUENCE SNIEQYIHDL DSNSFELDLQ FSEDEKRLLL EKQAGGNPWH QFVENNLILK DATA SEQUENCE MGPVDERKGL FARRRQLLLT EGPHLYYVDP VNKVLKGEIP WSQELRPEAK DATA SEQUENCE NFKTFFVHTP NRTYYLMDPS GNAHKWCRKI QEVWRQRYQS 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 410 S HA 0.000 nan 4.470 nan 0.000 0.327 410 S C 0.000 174.608 174.600 0.013 0.000 1.055 410 S CA 0.000 58.212 58.200 0.021 0.000 1.107 410 S CB 0.000 63.210 63.200 0.016 0.000 0.593 411 N N 1.045 119.732 118.700 -0.021 0.000 2.686 411 N HA -0.158 4.613 4.740 0.050 0.000 0.249 411 N C 0.336 175.791 175.510 -0.091 0.000 1.082 411 N CA 0.869 53.882 53.050 -0.062 0.000 0.725 411 N CB -1.663 36.777 38.487 -0.080 0.000 1.009 411 N HN 0.684 nan 8.380 nan 0.000 0.545 412 I N 0.798 121.355 120.570 -0.021 0.000 2.423 412 I HA -0.213 3.987 4.170 0.050 0.000 0.254 412 I C 1.813 177.923 176.117 -0.010 0.000 1.151 412 I CA 1.401 62.735 61.300 0.057 0.000 1.421 412 I CB 0.118 38.145 38.000 0.046 0.000 1.079 412 I HN 0.168 nan 8.210 nan 0.000 0.431 413 E N 0.396 120.545 120.200 -0.085 0.000 2.333 413 E HA -0.266 4.114 4.350 0.050 0.000 0.198 413 E C 1.988 178.467 176.600 -0.202 0.000 1.007 413 E CA 1.010 57.336 56.400 -0.124 0.000 0.845 413 E CB -0.296 29.342 29.700 -0.104 0.000 0.766 413 E HN 0.769 nan 8.360 nan 0.000 0.507 414 Q N -0.385 119.242 119.800 -0.289 0.000 2.234 414 Q HA -0.187 4.183 4.340 0.050 0.000 0.206 414 Q C 1.042 176.780 176.000 -0.437 0.000 0.980 414 Q CA 1.459 57.022 55.803 -0.401 0.000 0.869 414 Q CB -0.482 27.923 28.738 -0.555 0.000 0.912 414 Q HN 0.346 nan 8.270 nan 0.000 0.436 415 Y N 0.596 120.843 120.300 -0.088 0.000 2.482 415 Y HA 0.374 4.953 4.550 0.049 0.000 0.270 415 Y C 0.579 176.346 175.900 -0.223 0.000 1.152 415 Y CA -0.386 57.687 58.100 -0.044 0.000 1.292 415 Y CB 0.570 39.088 38.460 0.096 0.000 1.070 415 Y HN 0.020 nan 8.280 nan 0.000 0.528 416 I N 0.964 121.357 120.570 -0.296 0.000 2.377 416 I HA 0.227 4.427 4.170 0.050 0.000 0.293 416 I C -0.588 175.191 176.117 -0.563 0.000 0.987 416 I CA -0.648 60.474 61.300 -0.296 0.000 1.185 416 I CB 1.110 38.981 38.000 -0.215 0.000 1.341 416 I HN 0.066 nan 8.210 nan 0.000 0.455 417 H N 4.715 123.856 119.070 0.119 0.000 2.675 417 H HA 0.298 4.884 4.556 0.049 0.000 0.258 417 H C -1.144 174.269 175.328 0.142 0.000 1.271 417 H CA -0.662 55.447 56.048 0.102 0.000 1.462 417 H CB 0.764 30.581 29.762 0.092 0.000 1.467 417 H HN 0.481 nan 8.280 nan 0.000 0.501 418 D N 2.962 123.461 120.400 0.165 0.000 2.295 418 D HA -0.020 4.650 4.640 0.050 0.000 0.248 418 D C 1.309 177.701 176.300 0.154 0.000 1.154 418 D CA -0.357 53.746 54.000 0.171 0.000 0.857 418 D CB 2.677 43.523 40.800 0.077 0.000 1.117 418 D HN 0.323 nan 8.370 nan 0.000 0.468 419 L N 3.508 124.830 121.223 0.165 0.000 2.049 419 L HA -0.026 4.344 4.340 0.050 0.000 0.203 419 L C 0.381 177.320 176.870 0.114 0.000 1.074 419 L CA 1.787 56.699 54.840 0.121 0.000 0.749 419 L CB 0.016 42.138 42.059 0.105 0.000 0.907 419 L HN 0.543 nan 8.230 nan 0.000 0.439 420 D N -4.859 115.625 120.400 0.139 0.000 3.103 420 D HA 0.158 4.829 4.640 0.050 0.000 0.337 420 D C 0.726 177.126 176.300 0.166 0.000 1.356 420 D CA 0.096 54.174 54.000 0.130 0.000 0.951 420 D CB 0.249 41.120 40.800 0.118 0.000 1.438 420 D HN -0.229 nan 8.370 nan 0.000 0.562 421 S N -0.791 115.004 115.700 0.159 0.000 2.372 421 S HA -0.136 4.364 4.470 0.050 0.000 0.227 421 S C 1.040 175.813 174.600 0.289 0.000 1.044 421 S CA 1.544 59.856 58.200 0.188 0.000 1.050 421 S CB -0.571 62.727 63.200 0.163 0.000 0.901 421 S HN 0.498 nan 8.310 nan 0.000 0.447 422 N N 0.202 119.076 118.700 0.289 0.000 2.205 422 N HA 0.207 4.977 4.740 0.050 0.000 0.201 422 N C -0.784 174.856 175.510 0.215 0.000 1.128 422 N CA 0.135 53.386 53.050 0.334 0.000 0.867 422 N CB 0.921 39.612 38.487 0.340 0.000 0.996 422 N HN 0.091 nan 8.380 nan 0.000 0.503 423 S N 0.908 116.736 115.700 0.214 0.000 2.672 423 S HA 0.621 5.121 4.470 0.050 0.000 0.291 423 S C -0.952 173.769 174.600 0.201 0.000 1.145 423 S CA -0.750 57.522 58.200 0.121 0.000 1.013 423 S CB 1.044 64.302 63.200 0.096 0.000 1.017 423 S HN 0.306 nan 8.310 nan 0.000 0.487 424 F N 0.669 120.634 119.950 0.025 0.000 2.741 424 F HA 0.856 5.412 4.527 0.049 0.000 0.313 424 F C -1.115 174.670 175.800 -0.025 0.000 1.153 424 F CA -1.095 56.919 58.000 0.023 0.000 0.931 424 F CB 1.025 40.056 39.000 0.052 0.000 1.335 424 F HN 0.520 nan 8.300 nan 0.000 0.460 425 E N 1.493 121.829 120.200 0.226 0.000 2.429 425 E HA 0.677 5.057 4.350 0.050 0.000 0.276 425 E C -2.014 174.815 176.600 0.382 0.000 0.953 425 E CA -1.159 55.320 56.400 0.132 0.000 0.787 425 E CB 2.974 32.632 29.700 -0.070 0.000 1.307 425 E HN 0.726 nan 8.360 nan 0.000 0.458 426 L N 1.357 122.773 121.223 0.321 0.000 2.325 426 L HA 0.394 4.764 4.340 0.050 0.000 0.278 426 L C -0.561 176.510 176.870 0.334 0.000 1.023 426 L CA -1.252 53.800 54.840 0.353 0.000 0.811 426 L CB 1.437 43.723 42.059 0.379 0.000 1.249 426 L HN 0.536 nan 8.230 nan 0.000 0.431 427 D N 2.965 123.607 120.400 0.405 0.000 2.425 427 D HA 0.115 4.785 4.640 0.050 0.000 0.247 427 D C 0.787 177.241 176.300 0.256 0.000 1.147 427 D CA 0.159 54.366 54.000 0.346 0.000 0.879 427 D CB 1.668 42.752 40.800 0.472 0.000 1.179 427 D HN 0.378 nan 8.370 nan 0.000 0.456 428 L N 1.457 122.696 121.223 0.026 0.000 2.629 428 L HA 0.021 4.391 4.340 0.050 0.000 0.230 428 L C 1.685 178.175 176.870 -0.633 0.000 1.151 428 L CA 0.139 54.789 54.840 -0.317 0.000 0.924 428 L CB -0.373 41.573 42.059 -0.188 0.000 1.137 428 L HN 0.379 nan 8.230 nan 0.000 0.457 429 Q N 1.266 120.856 119.800 -0.350 0.000 2.823 429 Q HA 0.322 4.692 4.340 0.050 0.000 0.370 429 Q C -0.284 175.522 176.000 -0.324 0.000 1.110 429 Q CA -0.399 55.243 55.803 -0.268 0.000 0.990 429 Q CB -0.813 27.925 28.738 0.000 0.000 1.383 429 Q HN 0.439 nan 8.270 nan 0.000 0.430 430 F N -1.038 118.670 119.950 -0.403 0.000 2.523 430 F HA 0.807 5.364 4.527 0.049 0.000 0.329 430 F C 0.799 176.454 175.800 -0.241 0.000 1.061 430 F CA -1.619 56.040 58.000 -0.569 0.000 0.967 430 F CB 1.059 39.510 39.000 -0.914 0.000 1.218 430 F HN 0.066 nan 8.300 nan 0.000 0.480 431 S N -0.143 115.614 115.700 0.095 0.000 2.624 431 S HA 0.170 4.670 4.470 0.050 0.000 0.263 431 S C 0.990 175.664 174.600 0.123 0.000 1.287 431 S CA 0.116 58.363 58.200 0.079 0.000 0.990 431 S CB 1.217 64.457 63.200 0.066 0.000 0.950 431 S HN 0.833 nan 8.310 nan 0.000 0.561 432 E N 0.696 120.939 120.200 0.072 0.000 2.077 432 E HA -0.160 4.221 4.350 0.050 0.000 0.193 432 E C 1.279 177.901 176.600 0.037 0.000 0.989 432 E CA 1.959 58.396 56.400 0.062 0.000 0.800 432 E CB -0.481 29.239 29.700 0.033 0.000 0.746 432 E HN 0.712 nan 8.360 nan 0.000 0.452 433 D N 0.323 120.740 120.400 0.028 0.000 2.144 433 D HA -0.153 4.517 4.640 0.050 0.000 0.199 433 D C 1.722 178.019 176.300 -0.005 0.000 0.984 433 D CA 1.181 55.189 54.000 0.012 0.000 0.834 433 D CB -0.121 40.690 40.800 0.019 0.000 0.955 433 D HN 0.440 nan 8.370 nan 0.000 0.465 434 E N 0.723 120.926 120.200 0.005 0.000 2.072 434 E HA -0.172 4.209 4.350 0.050 0.000 0.191 434 E C 2.026 178.506 176.600 -0.201 0.000 0.985 434 E CA 0.747 57.117 56.400 -0.049 0.000 0.801 434 E CB 0.004 29.701 29.700 -0.004 0.000 0.750 434 E HN 0.185 nan 8.360 nan 0.000 0.452 435 K N 1.564 121.856 120.400 -0.179 0.000 2.044 435 K HA -0.202 4.148 4.320 0.050 0.000 0.210 435 K C 2.095 178.596 176.600 -0.165 0.000 1.049 435 K CA 1.532 57.657 56.287 -0.271 0.000 0.927 435 K CB 0.016 32.523 32.500 0.011 0.000 0.713 435 K HN -0.045 nan 8.250 nan 0.000 0.443 436 R N 0.328 120.781 120.500 -0.078 0.000 2.096 436 R HA -0.071 4.299 4.340 0.050 0.000 0.235 436 R C 2.467 178.726 176.300 -0.069 0.000 1.127 436 R CA 1.480 57.549 56.100 -0.053 0.000 0.968 436 R CB -0.390 29.894 30.300 -0.026 0.000 0.861 436 R HN 0.250 nan 8.270 nan 0.000 0.440 437 L N 0.518 121.692 121.223 -0.081 0.000 2.056 437 L HA -0.160 4.210 4.340 0.050 0.000 0.207 437 L C 2.320 179.125 176.870 -0.108 0.000 1.078 437 L CA 1.071 55.863 54.840 -0.079 0.000 0.749 437 L CB -0.325 41.698 42.059 -0.059 0.000 0.901 437 L HN 0.172 nan 8.230 nan 0.000 0.433 438 L N -0.887 120.235 121.223 -0.168 0.000 2.083 438 L HA -0.242 4.128 4.340 0.050 0.000 0.209 438 L C 2.477 179.270 176.870 -0.129 0.000 1.083 438 L CA 0.783 55.506 54.840 -0.196 0.000 0.752 438 L CB -0.374 41.466 42.059 -0.366 0.000 0.899 438 L HN 0.245 nan 8.230 nan 0.000 0.433 439 L N -0.308 120.856 121.223 -0.100 0.000 2.093 439 L HA -0.166 4.204 4.340 0.050 0.000 0.208 439 L C 2.469 179.308 176.870 -0.053 0.000 1.085 439 L CA 1.632 56.453 54.840 -0.032 0.000 0.755 439 L CB -0.471 41.589 42.059 0.001 0.000 0.904 439 L HN 0.134 nan 8.230 nan 0.000 0.435 440 E N 0.102 120.259 120.200 -0.072 0.000 2.106 440 E HA -0.245 4.136 4.350 0.050 0.000 0.192 440 E C 2.215 178.749 176.600 -0.109 0.000 0.984 440 E CA 1.254 57.601 56.400 -0.088 0.000 0.806 440 E CB -0.158 29.500 29.700 -0.070 0.000 0.750 440 E HN 0.473 nan 8.360 nan 0.000 0.458 441 K N 0.273 120.612 120.400 -0.101 0.000 2.063 441 K HA -0.232 4.118 4.320 0.050 0.000 0.208 441 K C 2.250 178.782 176.600 -0.114 0.000 1.048 441 K CA 1.738 57.961 56.287 -0.106 0.000 0.928 441 K CB -0.146 32.288 32.500 -0.111 0.000 0.713 441 K HN 0.153 nan 8.250 nan 0.000 0.442 442 Q N -0.085 119.656 119.800 -0.098 0.000 2.050 442 Q HA -0.161 4.209 4.340 0.050 0.000 0.202 442 Q C 1.914 177.797 176.000 -0.195 0.000 0.980 442 Q CA 1.654 57.426 55.803 -0.052 0.000 0.840 442 Q CB -0.219 28.569 28.738 0.083 0.000 0.898 442 Q HN 0.440 nan 8.270 nan 0.000 0.424 443 A N 0.181 122.759 122.820 -0.404 0.000 1.972 443 A HA -0.074 4.277 4.320 0.050 0.000 0.219 443 A C 2.171 179.530 177.584 -0.374 0.000 1.169 443 A CA 1.507 53.078 52.037 -0.776 0.000 0.635 443 A CB -0.956 17.669 19.000 -0.626 0.000 0.810 443 A HN 0.595 nan 8.150 nan 0.000 0.446 444 G N -1.787 106.878 108.800 -0.225 0.000 2.572 444 G HA2 0.280 4.270 3.960 0.050 0.000 0.216 444 G HA3 0.280 4.270 3.960 0.050 0.000 0.216 444 G C 1.055 175.885 174.900 -0.115 0.000 1.133 444 G CA 1.211 46.222 45.100 -0.147 0.000 0.791 444 G HN 0.834 nan 8.290 nan 0.000 0.538 445 G N -0.875 107.860 108.800 -0.109 0.000 2.626 445 G HA2 0.065 4.055 3.960 0.050 0.000 0.193 445 G HA3 0.065 4.055 3.960 0.050 0.000 0.193 445 G C 0.117 174.998 174.900 -0.032 0.000 1.195 445 G CA -0.253 44.805 45.100 -0.070 0.000 0.864 445 G HN 0.220 nan 8.290 nan 0.000 0.790 446 N N 1.688 120.388 118.700 -0.000 0.000 2.426 446 N HA 0.274 5.045 4.740 0.050 0.000 0.257 446 N C -1.443 174.106 175.510 0.065 0.000 1.002 446 N CA -1.816 51.300 53.050 0.109 0.000 0.942 446 N CB 2.567 41.190 38.487 0.227 0.000 1.112 446 N HN -0.070 nan 8.380 nan 0.000 0.499 447 P HA -0.033 nan 4.420 nan 0.000 0.228 447 P C 0.309 177.403 177.300 -0.343 0.000 1.151 447 P CA 0.920 63.852 63.100 -0.280 0.000 0.770 447 P CB 0.012 31.439 31.700 -0.454 0.000 0.786 448 W N -1.816 119.616 121.300 0.220 0.000 3.278 448 W HA 0.185 4.873 4.660 0.046 0.000 0.308 448 W C 2.326 178.945 176.519 0.166 0.000 1.253 448 W CA -0.238 57.311 57.345 0.341 0.000 1.759 448 W CB -1.227 28.439 29.460 0.342 0.000 1.093 448 W HN 0.112 nan 8.180 nan 0.000 0.648 449 H N 2.004 121.154 119.070 0.134 0.000 2.390 449 H HA -0.276 4.310 4.556 0.050 0.000 0.298 449 H C 2.163 177.410 175.328 -0.135 0.000 1.106 449 H CA 2.625 58.686 56.048 0.023 0.000 1.297 449 H CB 0.061 29.818 29.762 -0.009 0.000 1.375 449 H HN 0.343 nan 8.280 nan 0.000 0.509 450 Q N -0.982 118.658 119.800 -0.266 0.000 2.364 450 Q HA -0.141 4.230 4.340 0.050 0.000 0.209 450 Q C 0.920 176.567 176.000 -0.589 0.000 0.977 450 Q CA 1.472 56.981 55.803 -0.489 0.000 0.885 450 Q CB -0.238 28.115 28.738 -0.641 0.000 0.941 450 Q HN 0.476 nan 8.270 nan 0.000 0.464 451 F N 0.672 120.542 119.950 -0.134 0.000 2.746 451 F HA 0.133 4.691 4.527 0.052 0.000 0.297 451 F C 1.523 176.976 175.800 -0.578 0.000 1.113 451 F CA -0.130 57.734 58.000 -0.226 0.000 1.367 451 F CB 0.697 39.654 39.000 -0.071 0.000 1.111 451 F HN 0.067 nan 8.300 nan 0.000 0.590 452 V N -2.970 116.659 119.914 -0.475 0.000 3.121 452 V HA 0.308 4.458 4.120 0.050 0.000 0.344 452 V C 0.234 176.034 176.094 -0.490 0.000 1.390 452 V CA -0.517 61.304 62.300 -0.799 0.000 1.177 452 V CB -0.821 30.791 31.823 -0.351 0.000 1.163 452 V HN 0.391 nan 8.190 nan 0.000 0.484 453 E N 1.410 121.375 120.200 -0.392 0.000 2.360 453 E HA -0.343 4.038 4.350 0.050 0.000 0.238 453 E C 0.662 177.164 176.600 -0.163 0.000 1.186 453 E CA 0.686 56.956 56.400 -0.217 0.000 0.719 453 E CB -1.800 27.821 29.700 -0.131 0.000 1.236 453 E HN 0.852 nan 8.360 nan 0.000 0.386 454 N N -0.252 118.283 118.700 -0.274 0.000 2.753 454 N HA -0.175 4.596 4.740 0.050 0.000 0.251 454 N C -0.966 174.516 175.510 -0.048 0.000 1.097 454 N CA 1.248 54.190 53.050 -0.180 0.000 0.786 454 N CB -0.550 37.917 38.487 -0.034 0.000 1.137 454 N HN 0.384 nan 8.380 nan 0.000 0.566 455 N N 0.566 119.241 118.700 -0.041 0.000 2.529 455 N HA 0.202 4.972 4.740 0.050 0.000 0.278 455 N C -0.053 175.513 175.510 0.093 0.000 1.146 455 N CA -0.415 52.676 53.050 0.069 0.000 0.980 455 N CB 0.808 39.396 38.487 0.168 0.000 1.124 455 N HN 0.271 nan 8.380 nan 0.000 0.458 456 L N 2.906 124.196 121.223 0.111 0.000 2.410 456 L HA 0.252 4.622 4.340 0.050 0.000 0.273 456 L C -0.164 176.808 176.870 0.170 0.000 1.144 456 L CA 0.097 55.015 54.840 0.129 0.000 0.863 456 L CB 0.046 42.159 42.059 0.090 0.000 1.140 456 L HN 0.412 nan 8.230 nan 0.000 0.463 457 I N 6.654 127.359 120.570 0.225 0.000 2.452 457 I HA 0.002 4.203 4.170 0.050 0.000 0.287 457 I C 0.947 177.217 176.117 0.255 0.000 1.079 457 I CA 0.121 61.569 61.300 0.247 0.000 1.387 457 I CB 0.667 38.865 38.000 0.331 0.000 1.404 457 I HN 0.743 nan 8.210 nan 0.000 0.522 458 L N 5.409 126.720 121.223 0.145 0.000 2.298 458 L HA 0.237 4.607 4.340 0.050 0.000 0.209 458 L C 0.788 177.641 176.870 -0.028 0.000 1.084 458 L CA 0.471 55.388 54.840 0.128 0.000 0.816 458 L CB -0.163 41.957 42.059 0.102 0.000 0.967 458 L HN 0.534 nan 8.230 nan 0.000 0.460 459 K N 1.099 121.384 120.400 -0.191 0.000 2.542 459 K HA 0.546 4.897 4.320 0.050 0.000 0.259 459 K C -1.436 174.906 176.600 -0.431 0.000 0.932 459 K CA -0.548 55.452 56.287 -0.479 0.000 0.820 459 K CB 2.113 34.282 32.500 -0.551 0.000 1.345 459 K HN 0.039 nan 8.250 nan 0.000 0.432 460 M N 0.998 120.244 119.600 -0.591 0.000 2.575 460 M HA 0.859 5.370 4.480 0.050 0.000 0.284 460 M C -0.761 175.492 176.300 -0.078 0.000 1.253 460 M CA -0.550 54.634 55.300 -0.193 0.000 0.861 460 M CB 2.363 34.807 32.600 -0.261 0.000 1.733 460 M HN 0.688 nan 8.290 nan 0.000 0.462 461 G N 0.729 109.642 108.800 0.187 0.000 2.322 461 G HA2 0.523 4.514 3.960 0.050 0.000 0.295 461 G HA3 0.523 4.514 3.960 0.050 0.000 0.295 461 G C -3.644 171.352 174.900 0.160 0.000 1.369 461 G CA -0.847 44.353 45.100 0.167 0.000 0.821 461 G HN 0.544 nan 8.290 nan 0.000 0.536 462 P HA 0.549 nan 4.420 nan 0.000 0.280 462 P C -0.666 176.671 177.300 0.061 0.000 1.244 462 P CA -0.267 62.862 63.100 0.049 0.000 0.784 462 P CB 1.807 33.546 31.700 0.064 0.000 0.913 463 V N 2.928 122.820 119.914 -0.036 0.000 3.012 463 V HA 0.296 4.447 4.120 0.050 0.000 0.307 463 V C -0.620 175.410 176.094 -0.107 0.000 1.166 463 V CA -0.614 61.630 62.300 -0.092 0.000 0.974 463 V CB 2.592 34.252 31.823 -0.272 0.000 1.040 463 V HN 0.413 nan 8.190 nan 0.000 0.428 464 D N 2.394 122.735 120.400 -0.099 0.000 2.193 464 D HA 0.350 5.021 4.640 0.050 0.000 0.244 464 D C -0.298 175.908 176.300 -0.156 0.000 1.064 464 D CA -0.127 53.819 54.000 -0.090 0.000 0.845 464 D CB 2.198 42.973 40.800 -0.043 0.000 1.148 464 D HN 0.653 nan 8.370 nan 0.000 0.464 465 E N 1.665 121.764 120.200 -0.169 0.000 2.146 465 E HA 0.149 4.530 4.350 0.050 0.000 0.282 465 E C -0.322 176.192 176.600 -0.142 0.000 0.989 465 E CA -0.786 55.489 56.400 -0.209 0.000 0.799 465 E CB 1.018 30.546 29.700 -0.286 0.000 1.088 465 E HN 0.203 nan 8.360 nan 0.000 0.397 466 R N 4.883 125.317 120.500 -0.111 0.000 2.291 466 R HA 0.093 4.463 4.340 0.050 0.000 0.333 466 R C -0.700 175.552 176.300 -0.080 0.000 1.082 466 R CA 0.162 56.217 56.100 -0.076 0.000 0.948 466 R CB 0.013 30.279 30.300 -0.057 0.000 1.009 466 R HN 0.527 nan 8.270 nan 0.000 0.460 467 K N 2.897 123.214 120.400 -0.139 0.000 2.575 467 K HA 0.536 4.886 4.320 0.050 0.000 0.279 467 K C -0.093 176.371 176.600 -0.227 0.000 0.969 467 K CA -0.499 55.691 56.287 -0.163 0.000 0.868 467 K CB 1.340 33.728 32.500 -0.187 0.000 1.457 467 K HN 0.517 nan 8.250 nan 0.000 0.426 468 G N 1.283 109.964 108.800 -0.198 0.000 2.611 468 G HA2 -0.331 3.659 3.960 0.050 0.000 0.301 468 G HA3 -0.331 3.659 3.960 0.050 0.000 0.301 468 G C 0.420 175.191 174.900 -0.214 0.000 1.233 468 G CA 0.400 45.364 45.100 -0.227 0.000 0.993 468 G HN 0.562 nan 8.290 nan 0.000 0.553 469 L N 0.448 121.498 121.223 -0.288 0.000 2.554 469 L HA 0.481 4.852 4.340 0.050 0.000 0.225 469 L C 0.718 177.603 176.870 0.024 0.000 1.104 469 L CA 0.642 55.422 54.840 -0.100 0.000 0.866 469 L CB -0.326 41.751 42.059 0.030 0.000 1.047 469 L HN 0.597 nan 8.230 nan 0.000 0.468 470 F N -2.897 117.036 119.950 -0.028 0.000 2.744 470 F HA 0.709 5.265 4.527 0.049 0.000 0.311 470 F C -0.435 175.345 175.800 -0.034 0.000 1.144 470 F CA -1.807 56.177 58.000 -0.028 0.000 0.938 470 F CB 0.302 39.290 39.000 -0.019 0.000 1.292 470 F HN -0.256 nan 8.300 nan 0.000 0.444 471 A N 2.386 125.316 122.820 0.183 0.000 2.511 471 A HA 0.546 4.896 4.320 0.050 0.000 0.242 471 A C -0.017 177.668 177.584 0.168 0.000 1.069 471 A CA -0.583 51.503 52.037 0.081 0.000 0.763 471 A CB 0.160 19.195 19.000 0.058 0.000 1.001 471 A HN 0.644 nan 8.150 nan 0.000 0.498 472 R N 2.060 122.579 120.500 0.031 0.000 2.255 472 R HA 0.267 4.637 4.340 0.050 0.000 0.326 472 R C -0.289 176.023 176.300 0.020 0.000 0.986 472 R CA -0.838 55.298 56.100 0.060 0.000 0.847 472 R CB 1.004 31.292 30.300 -0.021 0.000 1.111 472 R HN 0.700 nan 8.270 nan 0.000 0.452 473 R N 3.049 123.581 120.500 0.053 0.000 2.370 473 R HA 0.078 4.448 4.340 0.050 0.000 0.309 473 R C -0.409 175.897 176.300 0.009 0.000 1.059 473 R CA 0.294 56.408 56.100 0.023 0.000 0.981 473 R CB 0.358 30.685 30.300 0.045 0.000 0.972 473 R HN 0.405 nan 8.270 nan 0.000 0.437 474 R N 3.081 123.560 120.500 -0.035 0.000 2.787 474 R HA 0.278 4.649 4.340 0.050 0.000 0.271 474 R C -0.747 175.494 176.300 -0.098 0.000 0.993 474 R CA -1.194 54.878 56.100 -0.046 0.000 0.993 474 R CB 1.090 31.350 30.300 -0.067 0.000 1.155 474 R HN 0.565 nan 8.270 nan 0.000 0.486 475 Q N 1.438 121.125 119.800 -0.187 0.000 2.331 475 Q HA 0.331 4.702 4.340 0.050 0.000 0.257 475 Q C -1.303 174.558 176.000 -0.231 0.000 0.957 475 Q CA -0.476 55.102 55.803 -0.374 0.000 0.923 475 Q CB 0.799 28.916 28.738 -1.034 0.000 1.212 475 Q HN 0.431 nan 8.270 nan 0.000 0.443 476 L N 5.149 126.294 121.223 -0.130 0.000 2.307 476 L HA 0.594 4.965 4.340 0.050 0.000 0.282 476 L C -1.685 175.266 176.870 0.136 0.000 1.051 476 L CA -0.305 54.505 54.840 -0.049 0.000 0.804 476 L CB 1.110 42.972 42.059 -0.329 0.000 1.197 476 L HN 0.743 nan 8.230 nan 0.000 0.431 477 L N 5.902 127.240 121.223 0.193 0.000 2.406 477 L HA 0.453 4.823 4.340 0.050 0.000 0.270 477 L C -1.003 176.052 176.870 0.308 0.000 0.982 477 L CA -0.420 54.567 54.840 0.245 0.000 0.843 477 L CB 1.667 43.853 42.059 0.212 0.000 1.225 477 L HN 0.462 nan 8.230 nan 0.000 0.412 478 L N 3.730 125.142 121.223 0.315 0.000 2.290 478 L HA 0.786 5.156 4.340 0.050 0.000 0.284 478 L C 0.296 177.262 176.870 0.160 0.000 1.078 478 L CA 0.592 55.582 54.840 0.250 0.000 0.815 478 L CB 1.145 43.375 42.059 0.285 0.000 1.162 478 L HN 0.782 nan 8.230 nan 0.000 0.435 479 T N 0.902 115.532 114.554 0.127 0.000 2.883 479 T HA 0.401 4.781 4.350 0.050 0.000 0.296 479 T C -0.278 174.432 174.700 0.018 0.000 1.117 479 T CA -0.884 61.298 62.100 0.138 0.000 1.006 479 T CB 0.952 69.994 68.868 0.290 0.000 1.191 479 T HN 0.782 nan 8.240 nan 0.000 0.508 480 E N -0.261 119.968 120.200 0.048 0.000 2.696 480 E HA 0.248 4.628 4.350 0.050 0.000 0.270 480 E C 1.022 177.610 176.600 -0.021 0.000 0.958 480 E CA 1.514 57.912 56.400 -0.004 0.000 0.964 480 E CB -0.563 29.173 29.700 0.060 0.000 0.948 480 E HN 1.117 nan 8.360 nan 0.000 0.472 481 G N 3.800 112.490 108.800 -0.183 0.000 3.826 481 G HA2 -0.131 3.859 3.960 0.050 0.000 0.194 481 G HA3 -0.131 3.859 3.960 0.050 0.000 0.194 481 G C -2.217 172.359 174.900 -0.539 0.000 2.087 481 G CA -0.144 44.754 45.100 -0.336 0.000 1.230 481 G HN 0.612 nan 8.290 nan 0.000 0.393 482 P HA 0.612 nan 4.420 nan 0.000 0.276 482 P C -0.858 175.790 177.300 -1.086 0.000 1.252 482 P CA -0.127 62.345 63.100 -1.046 0.000 0.802 482 P CB 0.628 31.228 31.700 -1.833 0.000 1.035 483 H N -0.124 118.668 119.070 -0.463 0.000 2.895 483 H HA 0.418 5.003 4.556 0.050 0.000 0.373 483 H C -0.904 174.293 175.328 -0.218 0.000 1.174 483 H CA -0.511 55.307 56.048 -0.383 0.000 1.144 483 H CB 1.622 30.944 29.762 -0.733 0.000 1.793 483 H HN 0.210 nan 8.280 nan 0.000 0.551 484 L N 3.486 124.704 121.223 -0.009 0.000 2.337 484 L HA 0.270 4.640 4.340 0.050 0.000 0.269 484 L C -0.938 175.905 176.870 -0.045 0.000 1.018 484 L CA -0.546 54.332 54.840 0.063 0.000 0.876 484 L CB 0.194 42.347 42.059 0.157 0.000 1.236 484 L HN 0.426 nan 8.230 nan 0.000 0.436 485 Y N 2.059 122.419 120.300 0.099 0.000 2.301 485 Y HA 0.397 4.976 4.550 0.049 0.000 0.325 485 Y C -0.094 175.818 175.900 0.021 0.000 1.203 485 Y CA -0.562 57.532 58.100 -0.010 0.000 1.255 485 Y CB 0.829 39.277 38.460 -0.019 0.000 1.232 485 Y HN 0.359 nan 8.280 nan 0.000 0.501 486 Y N -0.739 119.606 120.300 0.075 0.000 2.376 486 Y HA 0.814 5.394 4.550 0.051 0.000 0.340 486 Y C -1.460 174.401 175.900 -0.065 0.000 0.965 486 Y CA -1.584 56.491 58.100 -0.041 0.000 1.078 486 Y CB 0.726 39.132 38.460 -0.091 0.000 1.193 486 Y HN 0.296 nan 8.280 nan 0.000 0.452 487 V N 2.728 122.632 119.914 -0.017 0.000 2.680 487 V HA 0.209 4.360 4.120 0.050 0.000 0.309 487 V C -0.698 175.357 176.094 -0.064 0.000 1.052 487 V CA -0.875 61.328 62.300 -0.161 0.000 0.908 487 V CB 1.923 33.529 31.823 -0.362 0.000 1.001 487 V HN 0.874 nan 8.190 nan 0.000 0.431 488 D N 6.536 126.911 120.400 -0.042 0.000 2.363 488 D HA 0.115 4.786 4.640 0.050 0.000 0.263 488 D C -1.411 174.943 176.300 0.091 0.000 1.258 488 D CA -1.587 52.431 54.000 0.030 0.000 0.907 488 D CB 1.686 42.505 40.800 0.032 0.000 1.107 488 D HN 0.280 nan 8.370 nan 0.000 0.495 489 P HA -0.042 nan 4.420 nan 0.000 0.245 489 P C 1.162 178.612 177.300 0.250 0.000 1.206 489 P CA 0.086 63.384 63.100 0.330 0.000 0.781 489 P CB 0.654 32.501 31.700 0.244 0.000 0.994 490 V N 0.863 120.865 119.914 0.148 0.000 2.326 490 V HA -0.014 4.136 4.120 0.050 0.000 0.238 490 V C 2.118 178.264 176.094 0.087 0.000 1.038 490 V CA 1.580 63.944 62.300 0.106 0.000 1.032 490 V CB -1.081 30.790 31.823 0.081 0.000 0.675 490 V HN 0.103 nan 8.190 nan 0.000 0.467 491 N N 0.024 118.771 118.700 0.079 0.000 2.412 491 N HA -0.006 4.764 4.740 0.050 0.000 0.184 491 N C -0.218 175.339 175.510 0.079 0.000 1.101 491 N CA 0.175 53.265 53.050 0.068 0.000 0.881 491 N CB 0.130 38.653 38.487 0.059 0.000 0.969 491 N HN 0.322 nan 8.380 nan 0.000 0.459 492 K N 0.314 120.763 120.400 0.083 0.000 3.353 492 K HA -0.119 4.231 4.320 0.050 0.000 0.272 492 K C -1.052 175.609 176.600 0.101 0.000 1.071 492 K CA 0.176 56.527 56.287 0.107 0.000 0.789 492 K CB -2.120 30.487 32.500 0.178 0.000 1.325 492 K HN 0.124 nan 8.250 nan 0.000 0.464 493 V N 1.193 121.056 119.914 -0.085 0.000 2.686 493 V HA 0.455 4.605 4.120 0.050 0.000 0.306 493 V C -0.548 175.426 176.094 -0.200 0.000 1.065 493 V CA -1.314 60.964 62.300 -0.036 0.000 0.894 493 V CB 1.946 33.790 31.823 0.036 0.000 1.004 493 V HN 0.372 nan 8.190 nan 0.000 0.424 494 L N 7.471 128.608 121.223 -0.144 0.000 2.513 494 L HA 0.359 4.729 4.340 0.050 0.000 0.272 494 L C 1.067 177.876 176.870 -0.101 0.000 1.187 494 L CA 0.853 55.607 54.840 -0.143 0.000 0.895 494 L CB 0.591 42.653 42.059 0.004 0.000 1.147 494 L HN 0.657 nan 8.230 nan 0.000 0.483 495 K N 3.533 123.840 120.400 -0.154 0.000 2.335 495 K HA 0.476 4.826 4.320 0.050 0.000 0.195 495 K C 0.548 176.981 176.600 -0.278 0.000 1.058 495 K CA 0.665 56.891 56.287 -0.101 0.000 0.988 495 K CB 0.605 33.161 32.500 0.094 0.000 0.880 495 K HN 0.856 nan 8.250 nan 0.000 0.513 496 G N 0.212 108.587 108.800 -0.707 0.000 2.317 496 G HA2 0.228 4.218 3.960 0.050 0.000 0.293 496 G HA3 0.228 4.218 3.960 0.050 0.000 0.293 496 G C -1.828 172.499 174.900 -0.956 0.000 1.287 496 G CA -0.749 43.879 45.100 -0.786 0.000 0.850 496 G HN -0.049 nan 8.290 nan 0.000 0.515 497 E N -0.788 119.137 120.200 -0.458 0.000 2.314 497 E HA 0.466 4.847 4.350 0.050 0.000 0.272 497 E C -0.680 175.919 176.600 -0.001 0.000 0.884 497 E CA -0.815 55.464 56.400 -0.203 0.000 0.753 497 E CB 2.774 32.396 29.700 -0.131 0.000 1.213 497 E HN 0.420 nan 8.360 nan 0.000 0.432 498 I N 4.264 124.800 120.570 -0.058 0.000 2.379 498 I HA 0.147 4.347 4.170 0.050 0.000 0.290 498 I C -1.959 174.119 176.117 -0.065 0.000 1.063 498 I CA -1.774 59.333 61.300 -0.322 0.000 1.351 498 I CB 0.201 37.854 38.000 -0.577 0.000 1.410 498 I HN 0.135 nan 8.210 nan 0.000 0.505 499 P HA -0.077 nan 4.420 nan 0.000 0.271 499 P C -0.874 176.485 177.300 0.098 0.000 1.220 499 P CA -0.163 62.986 63.100 0.082 0.000 0.768 499 P CB 0.607 32.359 31.700 0.086 0.000 0.848 500 W N 4.609 125.905 121.300 -0.008 0.000 2.390 500 W HA 0.376 5.065 4.660 0.048 0.000 0.312 500 W C -0.377 176.182 176.519 0.067 0.000 1.123 500 W CA 0.219 57.581 57.345 0.027 0.000 1.202 500 W CB 1.593 31.025 29.460 -0.046 0.000 1.251 500 W HN 0.557 nan 8.180 nan 0.000 0.511 501 S N 2.626 118.186 115.700 -0.234 0.000 2.672 501 S HA 0.103 4.604 4.470 0.050 0.000 0.271 501 S C 0.255 174.678 174.600 -0.295 0.000 1.171 501 S CA -0.692 57.470 58.200 -0.062 0.000 0.817 501 S CB 1.845 65.012 63.200 -0.054 0.000 1.150 501 S HN 0.603 nan 8.310 nan 0.000 0.478 502 Q N -0.053 119.441 119.800 -0.509 0.000 2.291 502 Q HA -0.061 4.309 4.340 0.050 0.000 0.206 502 Q C 0.880 176.809 176.000 -0.117 0.000 0.976 502 Q CA 1.795 57.054 55.803 -0.905 0.000 0.875 502 Q CB -0.177 28.005 28.738 -0.926 0.000 0.927 502 Q HN 0.745 nan 8.270 nan 0.000 0.450 503 E N 0.175 120.304 120.200 -0.118 0.000 2.481 503 E HA 0.054 4.434 4.350 0.050 0.000 0.195 503 E C -0.097 176.456 176.600 -0.078 0.000 1.047 503 E CA -0.041 56.322 56.400 -0.061 0.000 0.867 503 E CB 0.137 29.800 29.700 -0.062 0.000 0.858 503 E HN 0.336 nan 8.360 nan 0.000 0.513 504 L N 1.230 122.370 121.223 -0.137 0.000 2.416 504 L HA 0.204 4.574 4.340 0.050 0.000 0.272 504 L C -0.251 176.485 176.870 -0.224 0.000 1.161 504 L CA 0.057 54.767 54.840 -0.218 0.000 0.845 504 L CB 0.480 42.238 42.059 -0.502 0.000 1.119 504 L HN -0.097 nan 8.230 nan 0.000 0.464 505 R N 6.254 126.665 120.500 -0.149 0.000 2.512 505 R HA 0.472 4.843 4.340 0.050 0.000 0.291 505 R C -2.762 173.517 176.300 -0.034 0.000 1.097 505 R CA -1.587 54.423 56.100 -0.150 0.000 0.940 505 R CB 1.908 32.166 30.300 -0.070 0.000 1.198 505 R HN 0.417 nan 8.270 nan 0.000 0.429 506 P HA 0.172 nan 4.420 nan 0.000 0.282 506 P C -1.414 175.906 177.300 0.033 0.000 1.249 506 P CA -0.246 62.875 63.100 0.035 0.000 0.806 506 P CB 1.469 33.215 31.700 0.077 0.000 0.984 507 E N 1.427 121.660 120.200 0.055 0.000 2.294 507 E HA 0.511 4.892 4.350 0.050 0.000 0.272 507 E C -1.224 175.350 176.600 -0.044 0.000 0.896 507 E CA -0.917 55.492 56.400 0.014 0.000 0.802 507 E CB 1.602 31.369 29.700 0.111 0.000 1.267 507 E HN 0.476 nan 8.360 nan 0.000 0.406 508 A N 4.072 126.811 122.820 -0.136 0.000 2.440 508 A HA 0.257 4.608 4.320 0.050 0.000 0.251 508 A C 0.528 178.014 177.584 -0.163 0.000 1.089 508 A CA -0.213 51.693 52.037 -0.219 0.000 0.779 508 A CB 0.555 19.137 19.000 -0.697 0.000 1.022 508 A HN 0.628 nan 8.150 nan 0.000 0.492 509 K N 0.834 121.148 120.400 -0.143 0.000 2.387 509 K HA 0.111 4.461 4.320 0.050 0.000 0.197 509 K C 0.024 176.626 176.600 0.003 0.000 1.127 509 K CA 1.138 57.329 56.287 -0.159 0.000 0.950 509 K CB 0.080 32.363 32.500 -0.361 0.000 1.017 509 K HN 0.965 nan 8.250 nan 0.000 0.519 510 N N -1.229 117.527 118.700 0.093 0.000 3.364 510 N HA 0.032 4.802 4.740 0.050 0.000 0.294 510 N C 0.546 176.259 175.510 0.337 0.000 1.562 510 N CA -0.705 52.482 53.050 0.228 0.000 0.862 510 N CB -0.309 38.305 38.487 0.210 0.000 1.691 510 N HN -0.136 nan 8.380 nan 0.000 0.572 511 F N -1.110 118.935 119.950 0.159 0.000 2.408 511 F HA 0.345 4.897 4.527 0.042 0.000 0.300 511 F C 1.065 176.977 175.800 0.187 0.000 1.090 511 F CA 0.886 58.995 58.000 0.180 0.000 1.427 511 F CB -0.269 38.776 39.000 0.075 0.000 1.070 511 F HN 0.434 nan 8.300 nan 0.000 0.549 512 K N -0.504 119.653 120.400 -0.405 0.000 2.365 512 K HA 0.197 4.547 4.320 0.050 0.000 0.195 512 K C -0.015 176.580 176.600 -0.008 0.000 1.079 512 K CA 0.444 56.519 56.287 -0.353 0.000 0.979 512 K CB 0.498 32.655 32.500 -0.572 0.000 0.929 512 K HN 0.080 nan 8.250 nan 0.000 0.523 513 T N 2.064 116.652 114.554 0.057 0.000 2.797 513 T HA 0.473 4.853 4.350 0.050 0.000 0.279 513 T C -0.863 173.965 174.700 0.215 0.000 0.991 513 T CA -0.607 61.566 62.100 0.121 0.000 0.979 513 T CB 0.680 69.587 68.868 0.064 0.000 0.943 513 T HN 0.055 nan 8.240 nan 0.000 0.444 514 F N 1.262 121.227 119.950 0.026 0.000 2.588 514 F HA 0.853 5.406 4.527 0.044 0.000 0.310 514 F C -1.924 174.025 175.800 0.249 0.000 1.082 514 F CA -2.064 55.938 58.000 0.003 0.000 0.929 514 F CB 0.916 39.889 39.000 -0.045 0.000 1.254 514 F HN 0.238 nan 8.300 nan 0.000 0.455 515 F N 1.869 121.747 119.950 -0.119 0.000 2.458 515 F HA 0.680 5.235 4.527 0.047 0.000 0.330 515 F C -0.270 175.317 175.800 -0.355 0.000 1.082 515 F CA -2.117 55.689 58.000 -0.324 0.000 0.995 515 F CB 1.953 40.725 39.000 -0.380 0.000 1.170 515 F HN 0.360 nan 8.300 nan 0.000 0.478 516 V N 3.715 123.500 119.914 -0.215 0.000 2.326 516 V HA 0.231 4.381 4.120 0.050 0.000 0.281 516 V C -0.204 175.769 176.094 -0.203 0.000 1.015 516 V CA -0.820 61.376 62.300 -0.172 0.000 0.823 516 V CB 0.541 32.300 31.823 -0.105 0.000 1.009 516 V HN 0.547 nan 8.190 nan 0.000 0.436 517 H N 3.426 122.506 119.070 0.016 0.000 2.819 517 H HA 0.450 5.037 4.556 0.052 0.000 0.303 517 H C 0.559 175.865 175.328 -0.036 0.000 1.058 517 H CA 0.083 56.120 56.048 -0.019 0.000 1.471 517 H CB 1.392 31.143 29.762 -0.018 0.000 1.480 517 H HN 0.730 nan 8.280 nan 0.000 0.517 518 T N -0.102 114.508 114.554 0.093 0.000 2.916 518 T HA 0.250 4.630 4.350 0.050 0.000 0.292 518 T C -1.944 172.771 174.700 0.024 0.000 1.064 518 T CA -2.213 59.915 62.100 0.046 0.000 1.011 518 T CB 2.257 71.173 68.868 0.080 0.000 1.152 518 T HN 0.067 nan 8.240 nan 0.000 0.510 519 P HA -0.095 nan 4.420 nan 0.000 0.216 519 P C 0.981 178.271 177.300 -0.016 0.000 1.157 519 P CA 1.223 64.317 63.100 -0.010 0.000 0.880 519 P CB 0.057 31.751 31.700 -0.009 0.000 0.791 520 N N -1.956 116.736 118.700 -0.014 0.000 2.236 520 N HA 0.086 4.856 4.740 0.050 0.000 0.196 520 N C 0.438 175.899 175.510 -0.083 0.000 1.114 520 N CA 0.230 53.259 53.050 -0.035 0.000 0.859 520 N CB 0.822 39.297 38.487 -0.020 0.000 0.982 520 N HN 0.133 nan 8.380 nan 0.000 0.493 521 R N -0.340 120.097 120.500 -0.105 0.000 2.579 521 R HA 0.200 4.571 4.340 0.050 0.000 0.260 521 R C -1.584 174.542 176.300 -0.290 0.000 1.103 521 R CA -0.253 55.686 56.100 -0.268 0.000 0.942 521 R CB 0.997 31.042 30.300 -0.425 0.000 1.251 521 R HN -0.189 nan 8.270 nan 0.000 0.450 522 T N 4.057 118.359 114.554 -0.420 0.000 2.743 522 T HA 0.319 4.699 4.350 0.050 0.000 0.293 522 T C -0.984 173.104 174.700 -1.021 0.000 0.945 522 T CA 0.026 61.830 62.100 -0.493 0.000 1.030 522 T CB 0.080 68.755 68.868 -0.321 0.000 0.912 522 T HN 0.233 nan 8.240 nan 0.000 0.483 523 Y N 2.733 122.601 120.300 -0.720 0.000 2.336 523 Y HA 0.335 4.914 4.550 0.049 0.000 0.335 523 Y C -0.174 175.223 175.900 -0.839 0.000 1.046 523 Y CA -0.861 56.792 58.100 -0.745 0.000 1.198 523 Y CB 0.399 38.561 38.460 -0.497 0.000 1.182 523 Y HN 0.543 nan 8.280 nan 0.000 0.502 524 Y N 4.220 124.220 120.300 -0.499 0.000 2.385 524 Y HA 0.539 5.118 4.550 0.048 0.000 0.341 524 Y C -0.378 175.280 175.900 -0.402 0.000 0.965 524 Y CA -0.998 56.757 58.100 -0.575 0.000 1.180 524 Y CB 0.358 38.462 38.460 -0.594 0.000 1.139 524 Y HN 0.368 nan 8.280 nan 0.000 0.502 525 L N 4.441 125.460 121.223 -0.341 0.000 2.341 525 L HA 0.662 5.032 4.340 0.050 0.000 0.267 525 L C -0.449 176.194 176.870 -0.378 0.000 1.009 525 L CA -1.015 53.495 54.840 -0.551 0.000 0.819 525 L CB 2.304 43.654 42.059 -1.183 0.000 1.323 525 L HN 0.500 nan 8.230 nan 0.000 0.425 526 M N 2.749 122.219 119.600 -0.217 0.000 2.267 526 M HA 0.294 4.804 4.480 0.050 0.000 0.289 526 M C -1.929 174.385 176.300 0.024 0.000 1.043 526 M CA -0.389 54.884 55.300 -0.044 0.000 0.928 526 M CB 1.959 34.534 32.600 -0.042 0.000 1.613 526 M HN 0.510 nan 8.290 nan 0.000 0.450 527 D N 7.122 127.597 120.400 0.126 0.000 2.373 527 D HA 0.399 5.070 4.640 0.050 0.000 0.227 527 D C -1.821 174.505 176.300 0.044 0.000 1.091 527 D CA -1.779 52.308 54.000 0.145 0.000 0.840 527 D CB 1.770 42.731 40.800 0.267 0.000 1.060 527 D HN 0.322 nan 8.370 nan 0.000 0.502 528 P HA -0.100 nan 4.420 nan 0.000 0.229 528 P C 1.085 178.402 177.300 0.029 0.000 1.160 528 P CA 0.544 63.652 63.100 0.013 0.000 0.777 528 P CB 0.141 31.861 31.700 0.033 0.000 0.814 529 S N -0.789 114.952 115.700 0.068 0.000 2.481 529 S HA 0.149 4.649 4.470 0.050 0.000 0.231 529 S C 1.630 176.288 174.600 0.096 0.000 0.996 529 S CA 0.822 59.075 58.200 0.088 0.000 0.942 529 S CB -1.513 61.752 63.200 0.108 0.000 0.768 529 S HN 0.310 nan 8.310 nan 0.000 0.520 530 G N 1.363 110.178 108.800 0.026 0.000 2.142 530 G HA2 -0.190 3.801 3.960 0.050 0.000 0.225 530 G HA3 -0.190 3.801 3.960 0.050 0.000 0.225 530 G C 0.014 175.021 174.900 0.177 0.000 1.015 530 G CA 0.089 45.202 45.100 0.021 0.000 0.716 530 G HN 0.549 nan 8.290 nan 0.000 0.508 531 N N 0.052 118.833 118.700 0.136 0.000 2.497 531 N HA 0.407 5.177 4.740 0.050 0.000 0.284 531 N C 1.749 177.348 175.510 0.149 0.000 1.459 531 N CA 0.449 53.587 53.050 0.146 0.000 0.899 531 N CB 0.828 39.370 38.487 0.093 0.000 1.316 531 N HN 0.465 nan 8.380 nan 0.000 0.500 532 A N 0.331 123.241 122.820 0.149 0.000 1.948 532 A HA -0.200 4.151 4.320 0.050 0.000 0.220 532 A C 1.752 179.253 177.584 -0.139 0.000 1.177 532 A CA 1.234 53.271 52.037 -0.000 0.000 0.636 532 A CB -0.652 18.448 19.000 0.168 0.000 0.815 532 A HN 0.457 nan 8.150 nan 0.000 0.449 533 H N -0.329 118.719 119.070 -0.037 0.000 2.421 533 H HA -0.083 4.502 4.556 0.048 0.000 0.298 533 H C 1.938 177.222 175.328 -0.074 0.000 1.087 533 H CA 1.622 57.645 56.048 -0.041 0.000 1.330 533 H CB 0.005 29.772 29.762 0.008 0.000 1.388 533 H HN 0.551 nan 8.280 nan 0.000 0.526 534 K N 0.142 120.554 120.400 0.020 0.000 2.097 534 K HA -0.188 4.163 4.320 0.050 0.000 0.206 534 K C 2.018 178.498 176.600 -0.199 0.000 1.049 534 K CA 1.264 57.493 56.287 -0.098 0.000 0.933 534 K CB -0.140 32.269 32.500 -0.151 0.000 0.717 534 K HN 0.290 nan 8.250 nan 0.000 0.442 535 W N 0.763 121.883 121.300 -0.299 0.000 2.355 535 W HA -0.226 4.458 4.660 0.039 0.000 0.309 535 W C 2.485 178.803 176.519 -0.335 0.000 1.206 535 W CA 0.523 57.621 57.345 -0.412 0.000 1.284 535 W CB -0.548 28.357 29.460 -0.924 0.000 1.145 535 W HN 0.096 nan 8.180 nan 0.000 0.502 536 C N -0.451 118.754 119.300 -0.158 0.000 2.432 536 C HA -0.174 4.317 4.460 0.050 0.000 0.277 536 C C 2.573 177.565 174.990 0.005 0.000 1.249 536 C CA 0.828 59.806 59.018 -0.066 0.000 1.725 536 C CB -1.375 26.282 27.740 -0.138 0.000 2.028 536 C HN 0.318 nan 8.230 nan 0.000 0.477 537 R N 0.838 121.333 120.500 -0.007 0.000 2.091 537 R HA -0.158 4.213 4.340 0.050 0.000 0.238 537 R C 2.211 178.537 176.300 0.044 0.000 1.136 537 R CA 1.524 57.637 56.100 0.022 0.000 0.959 537 R CB -0.303 30.006 30.300 0.015 0.000 0.856 537 R HN 0.392 nan 8.270 nan 0.000 0.437 538 K N 0.980 121.391 120.400 0.019 0.000 2.062 538 K HA -0.020 4.330 4.320 0.050 0.000 0.205 538 K C 1.854 178.541 176.600 0.145 0.000 1.051 538 K CA 1.059 57.368 56.287 0.037 0.000 0.941 538 K CB -0.131 32.326 32.500 -0.071 0.000 0.719 538 K HN 0.063 nan 8.250 nan 0.000 0.440 539 I N 0.381 121.079 120.570 0.214 0.000 2.208 539 I HA -0.304 3.896 4.170 0.050 0.000 0.245 539 I C 2.332 178.670 176.117 0.369 0.000 1.097 539 I CA 1.227 62.741 61.300 0.356 0.000 1.363 539 I CB -0.229 37.980 38.000 0.347 0.000 1.051 539 I HN 0.255 nan 8.210 nan 0.000 0.413 540 Q N 0.990 120.924 119.800 0.223 0.000 2.124 540 Q HA -0.249 4.121 4.340 0.050 0.000 0.202 540 Q C 1.982 178.154 176.000 0.285 0.000 0.977 540 Q CA 1.755 57.683 55.803 0.209 0.000 0.850 540 Q CB -0.206 28.573 28.738 0.068 0.000 0.901 540 Q HN 0.469 nan 8.270 nan 0.000 0.429 541 E N -1.165 119.157 120.200 0.203 0.000 2.058 541 E HA -0.174 4.207 4.350 0.050 0.000 0.194 541 E C 1.755 178.470 176.600 0.191 0.000 0.997 541 E CA 1.610 58.110 56.400 0.166 0.000 0.801 541 E CB 0.042 29.800 29.700 0.098 0.000 0.746 541 E HN 0.261 nan 8.360 nan 0.000 0.450 542 V N 0.072 120.117 119.914 0.217 0.000 2.358 542 V HA -0.223 3.927 4.120 0.050 0.000 0.246 542 V C 1.895 178.174 176.094 0.309 0.000 1.047 542 V CA 1.931 64.336 62.300 0.174 0.000 1.035 542 V CB -0.696 31.202 31.823 0.126 0.000 0.658 542 V HN 0.518 nan 8.190 nan 0.000 0.452 543 W N 1.026 122.544 121.300 0.363 0.000 2.338 543 W HA -0.187 4.504 4.660 0.050 0.000 0.304 543 W C 2.722 179.414 176.519 0.288 0.000 1.212 543 W CA 1.731 59.362 57.345 0.476 0.000 1.264 543 W CB -0.071 29.622 29.460 0.389 0.000 1.142 543 W HN 0.029 nan 8.180 nan 0.000 0.512 544 R N -0.256 120.600 120.500 0.592 0.000 2.092 544 R HA -0.172 4.199 4.340 0.050 0.000 0.231 544 R C 2.329 178.688 176.300 0.099 0.000 1.119 544 R CA 1.790 58.130 56.100 0.400 0.000 0.970 544 R CB -0.578 29.915 30.300 0.322 0.000 0.864 544 R HN 0.377 nan 8.270 nan 0.000 0.440 545 Q N -0.305 119.524 119.800 0.047 0.000 2.119 545 Q HA -0.170 4.201 4.340 0.050 0.000 0.201 545 Q C 2.108 178.007 176.000 -0.168 0.000 0.972 545 Q CA 1.188 56.959 55.803 -0.055 0.000 0.847 545 Q CB -0.023 28.676 28.738 -0.064 0.000 0.903 545 Q HN 0.052 nan 8.270 nan 0.000 0.433 546 R N 0.009 120.336 120.500 -0.287 0.000 2.073 546 R HA -0.111 4.260 4.340 0.050 0.000 0.229 546 R C 0.570 176.439 176.300 -0.719 0.000 1.120 546 R CA 1.486 57.240 56.100 -0.576 0.000 0.967 546 R CB -0.086 29.724 30.300 -0.818 0.000 0.862 546 R HN 0.219 nan 8.270 nan 0.000 0.436 547 Y N -0.554 119.498 120.300 -0.414 0.000 2.636 547 Y HA 0.401 4.981 4.550 0.050 0.000 0.260 547 Y C 1.310 177.012 175.900 -0.329 0.000 1.177 547 Y CA 0.599 58.380 58.100 -0.531 0.000 1.209 547 Y CB 0.628 38.410 38.460 -1.129 0.000 1.166 547 Y HN 0.315 nan 8.280 nan 0.000 0.531 548 Q N -0.964 118.785 119.800 -0.085 0.000 7.916 548 Q HA 0.195 4.566 4.340 0.050 0.000 0.368 548 Q C 0.557 176.582 176.000 0.043 0.000 0.983 548 Q CA 1.196 56.995 55.803 -0.007 0.000 0.538 548 Q CB -1.788 26.967 28.738 0.028 0.000 0.156 548 Q HN 0.949 nan 8.270 nan 0.000 0.895 549 S N 0.000 115.770 115.700 0.116 0.000 2.498 549 S HA 0.000 4.500 4.470 0.050 0.000 0.327 549 S CA 0.000 nan 58.200 nan 0.000 1.107 549 S CB 0.000 nan 63.200 nan 0.000 0.593 549 S HN 0.000 nan 8.310 nan 0.000 0.517