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 1z1a_1_B DATA FIRST_RESID 486 DATA SEQUENCE EEEYVSPRFL VADGFLIDLA EEKPINPKDP RLLTLLKDHQ RAXIDQXNLV DATA SEQUENCE KWNDFKKYQD PIPLKAKTLF KFCKQIKKKF LRGADFKLHT LPTEANXXXX DATA SEQUENCE XXXXTVLASC VPILLDDQTV QYLYDD 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 486 E HA 0.000 nan 4.350 nan 0.000 0.291 486 E C 0.000 176.644 176.600 0.073 0.000 1.382 486 E CA 0.000 56.439 56.400 0.065 0.000 0.976 486 E CB 0.000 29.731 29.700 0.052 0.000 0.812 487 E N 2.538 122.791 120.200 0.088 0.000 2.383 487 E HA 0.295 4.646 4.350 0.002 0.000 0.264 487 E C -0.441 176.204 176.600 0.075 0.000 1.050 487 E CA -0.172 56.281 56.400 0.089 0.000 0.896 487 E CB 0.826 30.591 29.700 0.108 0.000 0.982 487 E HN 0.285 nan 8.360 nan 0.000 0.424 488 E N 1.985 122.223 120.200 0.063 0.000 2.191 488 E HA 0.084 4.435 4.350 0.002 0.000 0.263 488 E C -1.240 175.405 176.600 0.075 0.000 0.881 488 E CA -0.697 55.744 56.400 0.068 0.000 0.757 488 E CB 1.268 30.992 29.700 0.040 0.000 1.147 488 E HN 0.458 nan 8.360 nan 0.000 0.414 489 Y N 3.019 123.312 120.300 -0.011 0.000 2.632 489 Y HA -0.081 4.470 4.550 0.002 0.000 0.329 489 Y C 0.594 176.484 175.900 -0.016 0.000 1.174 489 Y CA 0.653 58.745 58.100 -0.014 0.000 1.469 489 Y CB 0.441 38.896 38.460 -0.008 0.000 1.242 489 Y HN 0.322 nan 8.280 nan 0.000 0.540 490 V N 3.345 123.024 119.914 -0.393 0.000 2.840 490 V HA 0.140 4.261 4.120 0.002 0.000 0.234 490 V C 0.281 176.139 176.094 -0.393 0.000 1.159 490 V CA 0.985 63.123 62.300 -0.271 0.000 1.194 490 V CB 0.209 31.927 31.823 -0.175 0.000 0.971 490 V HN 0.763 nan 8.190 nan 0.000 0.494 491 S N -1.481 113.869 115.700 -0.583 0.000 2.705 491 S HA 0.490 4.961 4.470 0.002 0.000 0.280 491 S C -2.610 171.656 174.600 -0.558 0.000 1.174 491 S CA -0.866 57.071 58.200 -0.440 0.000 0.823 491 S CB 1.207 64.372 63.200 -0.059 0.000 1.162 491 S HN 0.015 nan 8.310 nan 0.000 0.487 492 P HA -0.009 nan 4.420 nan 0.000 0.216 492 P C 1.447 178.671 177.300 -0.125 0.000 1.150 492 P CA 1.083 64.168 63.100 -0.024 0.000 0.837 492 P CB 0.026 31.765 31.700 0.065 0.000 0.786 493 R N -1.841 118.582 120.500 -0.128 0.000 2.153 493 R HA 0.056 4.397 4.340 0.002 0.000 0.218 493 R C -0.066 175.928 176.300 -0.510 0.000 1.072 493 R CA 0.602 56.529 56.100 -0.289 0.000 0.990 493 R CB -0.053 30.087 30.300 -0.267 0.000 0.889 493 R HN 0.107 nan 8.270 nan 0.000 0.452 494 F N 0.492 120.299 119.950 -0.237 0.000 2.493 494 F HA 0.377 4.905 4.527 0.002 0.000 0.329 494 F C -0.631 174.991 175.800 -0.296 0.000 1.126 494 F CA -1.108 56.755 58.000 -0.227 0.000 0.937 494 F CB 1.912 40.799 39.000 -0.188 0.000 1.146 494 F HN -0.157 nan 8.300 nan 0.000 0.442 495 L N 3.814 124.998 121.223 -0.066 0.000 2.370 495 L HA 0.812 5.153 4.340 0.002 0.000 0.266 495 L C -1.472 175.389 176.870 -0.015 0.000 1.002 495 L CA -0.765 54.001 54.840 -0.123 0.000 0.818 495 L CB 2.101 43.998 42.059 -0.270 0.000 1.325 495 L HN 0.344 nan 8.230 nan 0.000 0.418 496 V N 3.951 123.864 119.914 -0.001 0.000 2.435 496 V HA 0.923 5.044 4.120 0.002 0.000 0.290 496 V C -0.184 175.956 176.094 0.078 0.000 1.030 496 V CA -0.029 62.301 62.300 0.049 0.000 0.881 496 V CB 1.236 33.075 31.823 0.026 0.000 0.983 496 V HN 1.003 nan 8.190 nan 0.000 0.445 497 A N 3.203 126.103 122.820 0.133 0.000 2.488 497 A HA 0.665 4.986 4.320 0.002 0.000 0.298 497 A C -0.142 177.560 177.584 0.196 0.000 1.044 497 A CA -0.442 51.687 52.037 0.154 0.000 0.693 497 A CB 1.081 20.195 19.000 0.189 0.000 1.272 497 A HN 0.859 nan 8.150 nan 0.000 0.402 498 D N 1.241 121.738 120.400 0.162 0.000 2.811 498 D HA -0.223 4.418 4.640 0.002 0.000 0.231 498 D C 1.088 177.535 176.300 0.245 0.000 1.157 498 D CA 2.620 56.734 54.000 0.190 0.000 0.716 498 D CB -1.262 39.648 40.800 0.184 0.000 1.077 498 D HN 2.199 nan 8.370 nan 0.000 0.428 499 G N -1.089 107.782 108.800 0.119 0.000 2.159 499 G HA2 -0.314 3.647 3.960 0.002 0.000 0.256 499 G HA3 -0.314 3.647 3.960 0.002 0.000 0.256 499 G C 0.033 174.796 174.900 -0.228 0.000 0.977 499 G CA 0.250 45.316 45.100 -0.057 0.000 0.652 499 G HN 0.393 nan 8.290 nan 0.000 0.531 500 F N -0.573 119.435 119.950 0.098 0.000 2.520 500 F HA 0.675 5.203 4.527 0.002 0.000 0.322 500 F C 0.284 176.148 175.800 0.107 0.000 1.103 500 F CA -1.273 56.819 58.000 0.153 0.000 0.926 500 F CB 1.781 40.872 39.000 0.152 0.000 1.154 500 F HN 0.057 nan 8.300 nan 0.000 0.453 501 L N 5.246 126.619 121.223 0.250 0.000 2.313 501 L HA 0.457 4.798 4.340 0.002 0.000 0.282 501 L C -0.683 176.335 176.870 0.247 0.000 1.092 501 L CA 0.173 55.116 54.840 0.171 0.000 0.831 501 L CB -0.164 41.924 42.059 0.048 0.000 1.159 501 L HN 0.403 nan 8.230 nan 0.000 0.442 502 I N 4.511 125.199 120.570 0.198 0.000 2.377 502 I HA 0.254 4.425 4.170 0.002 0.000 0.293 502 I C -0.439 175.707 176.117 0.049 0.000 0.987 502 I CA -0.744 60.636 61.300 0.133 0.000 1.185 502 I CB 1.594 39.633 38.000 0.064 0.000 1.341 502 I HN 0.533 nan 8.210 nan 0.000 0.455 503 D N 6.814 127.193 120.400 -0.034 0.000 2.339 503 D HA 0.195 4.836 4.640 0.002 0.000 0.241 503 D C 0.687 176.789 176.300 -0.331 0.000 1.183 503 D CA -0.068 53.681 54.000 -0.419 0.000 0.859 503 D CB 1.310 41.983 40.800 -0.211 0.000 1.067 503 D HN 0.466 nan 8.370 nan 0.000 0.484 504 L N 3.154 124.116 121.223 -0.435 0.000 2.418 504 L HA 0.031 4.372 4.340 0.002 0.000 0.218 504 L C 2.313 179.070 176.870 -0.188 0.000 1.125 504 L CA 0.415 55.103 54.840 -0.253 0.000 0.835 504 L CB -0.107 41.792 42.059 -0.266 0.000 0.953 504 L HN 0.412 nan 8.230 nan 0.000 0.454 505 A N 0.012 122.682 122.820 -0.250 0.000 1.872 505 A HA -0.144 4.177 4.320 0.002 0.000 0.214 505 A C 2.197 179.725 177.584 -0.094 0.000 1.187 505 A CA 1.210 53.154 52.037 -0.154 0.000 0.614 505 A CB -0.197 18.704 19.000 -0.165 0.000 0.826 505 A HN 0.350 nan 8.150 nan 0.000 0.442 506 E N -0.980 119.157 120.200 -0.104 0.000 2.230 506 E HA -0.000 4.351 4.350 0.002 0.000 0.192 506 E C -0.598 175.995 176.600 -0.012 0.000 0.987 506 E CA 0.455 56.830 56.400 -0.041 0.000 0.841 506 E CB 0.070 29.756 29.700 -0.024 0.000 0.783 506 E HN 0.629 nan 8.360 nan 0.000 0.481 507 E N 0.426 120.615 120.200 -0.018 0.000 2.305 507 E HA -0.182 4.169 4.350 0.002 0.000 0.242 507 E C -0.914 175.711 176.600 0.042 0.000 1.143 507 E CA 0.539 56.955 56.400 0.026 0.000 0.716 507 E CB -1.464 28.260 29.700 0.040 0.000 1.255 507 E HN 0.258 nan 8.360 nan 0.000 0.391 508 K N -2.556 117.867 120.400 0.039 0.000 2.575 508 K HA 0.664 4.985 4.320 0.002 0.000 0.279 508 K C -3.340 173.326 176.600 0.110 0.000 0.969 508 K CA -2.335 53.993 56.287 0.068 0.000 0.868 508 K CB 1.726 34.276 32.500 0.082 0.000 1.457 508 K HN -0.266 nan 8.250 nan 0.000 0.426 509 P HA 0.191 nan 4.420 nan 0.000 0.271 509 P C -0.690 176.860 177.300 0.416 0.000 1.218 509 P CA -0.331 62.966 63.100 0.328 0.000 0.780 509 P CB 0.391 32.318 31.700 0.379 0.000 0.901 510 I N 1.438 122.196 120.570 0.314 0.000 2.608 510 I HA 0.249 4.420 4.170 0.002 0.000 0.295 510 I C 0.508 176.300 176.117 -0.541 0.000 1.049 510 I CA -0.889 60.421 61.300 0.016 0.000 1.063 510 I CB 1.526 39.572 38.000 0.077 0.000 1.248 510 I HN 0.386 nan 8.210 nan 0.000 0.424 511 N N 7.513 125.441 118.700 -1.287 0.000 2.365 511 N HA 0.016 4.757 4.740 0.002 0.000 0.265 511 N C -1.422 173.641 175.510 -0.744 0.000 1.288 511 N CA -0.837 51.242 53.050 -1.618 0.000 0.869 511 N CB 0.980 38.814 38.487 -1.088 0.000 1.071 511 N HN 0.336 nan 8.380 nan 0.000 0.480 512 P HA -0.169 nan 4.420 nan 0.000 0.222 512 P C -0.242 176.875 177.300 -0.305 0.000 1.142 512 P CA 1.464 64.346 63.100 -0.364 0.000 0.788 512 P CB 0.176 31.701 31.700 -0.292 0.000 0.767 513 K N -0.580 119.625 120.400 -0.326 0.000 2.399 513 K HA 0.087 4.408 4.320 0.002 0.000 0.204 513 K C 0.462 176.942 176.600 -0.200 0.000 1.023 513 K CA -0.322 55.830 56.287 -0.225 0.000 1.127 513 K CB 0.235 32.624 32.500 -0.185 0.000 0.856 513 K HN 0.054 nan 8.250 nan 0.000 0.514 514 D N 2.209 122.466 120.400 -0.237 0.000 2.382 514 D HA 0.021 4.662 4.640 0.002 0.000 0.259 514 D C -1.767 174.454 176.300 -0.132 0.000 1.224 514 D CA -1.721 52.172 54.000 -0.177 0.000 0.894 514 D CB 1.403 42.091 40.800 -0.186 0.000 1.127 514 D HN -0.087 nan 8.370 nan 0.000 0.487 515 P HA -0.160 nan 4.420 nan 0.000 0.218 515 P C 1.059 178.317 177.300 -0.071 0.000 1.146 515 P CA 1.123 64.179 63.100 -0.074 0.000 0.820 515 P CB 0.200 31.870 31.700 -0.050 0.000 0.778 516 R N -0.914 119.548 120.500 -0.065 0.000 2.189 516 R HA -0.009 4.332 4.340 0.002 0.000 0.223 516 R C 2.055 178.311 176.300 -0.074 0.000 1.092 516 R CA 0.731 56.803 56.100 -0.047 0.000 0.989 516 R CB -0.750 29.541 30.300 -0.016 0.000 0.876 516 R HN 0.278 nan 8.270 nan 0.000 0.457 517 L N 0.581 121.726 121.223 -0.130 0.000 2.456 517 L HA -0.109 4.232 4.340 0.002 0.000 0.224 517 L C 1.800 178.574 176.870 -0.159 0.000 1.148 517 L CA 0.667 55.385 54.840 -0.204 0.000 0.825 517 L CB -0.311 41.580 42.059 -0.280 0.000 0.937 517 L HN 0.222 nan 8.230 nan 0.000 0.450 518 L N -0.837 120.321 121.223 -0.109 0.000 2.217 518 L HA -0.109 4.232 4.340 0.002 0.000 0.211 518 L C 2.403 179.237 176.870 -0.061 0.000 1.107 518 L CA 1.335 56.126 54.840 -0.082 0.000 0.783 518 L CB -0.778 41.243 42.059 -0.064 0.000 0.919 518 L HN 0.335 nan 8.230 nan 0.000 0.442 519 T N -1.756 112.768 114.554 -0.051 0.000 3.033 519 T HA 0.106 4.457 4.350 0.002 0.000 0.248 519 T C 1.894 176.580 174.700 -0.023 0.000 1.040 519 T CA 0.276 62.359 62.100 -0.028 0.000 1.133 519 T CB -0.083 68.777 68.868 -0.013 0.000 0.895 519 T HN 0.107 nan 8.240 nan 0.000 0.465 520 L N -0.029 121.174 121.223 -0.033 0.000 2.131 520 L HA 0.274 4.615 4.340 0.002 0.000 0.206 520 L C 0.611 177.453 176.870 -0.046 0.000 1.087 520 L CA 0.835 55.677 54.840 0.003 0.000 0.767 520 L CB -0.210 41.878 42.059 0.047 0.000 0.917 520 L HN 0.180 nan 8.230 nan 0.000 0.441 521 L N -0.389 120.745 121.223 -0.149 0.000 2.346 521 L HA 0.339 4.680 4.340 0.002 0.000 0.274 521 L C -0.102 176.706 176.870 -0.102 0.000 1.007 521 L CA -0.655 54.084 54.840 -0.168 0.000 0.818 521 L CB 2.011 43.878 42.059 -0.320 0.000 1.284 521 L HN -0.069 nan 8.230 nan 0.000 0.424 522 K N 0.708 121.070 120.400 -0.062 0.000 2.120 522 K HA 0.085 4.406 4.320 0.002 0.000 0.245 522 K C 0.189 176.769 176.600 -0.033 0.000 1.024 522 K CA -0.762 55.510 56.287 -0.025 0.000 0.906 522 K CB 0.722 33.234 32.500 0.020 0.000 1.051 522 K HN 0.476 nan 8.250 nan 0.000 0.491 523 D N 0.692 121.089 120.400 -0.005 0.000 2.133 523 D HA -0.208 4.433 4.640 0.002 0.000 0.195 523 D C 1.683 177.997 176.300 0.023 0.000 0.997 523 D CA 1.483 55.482 54.000 -0.003 0.000 0.840 523 D CB -0.168 40.638 40.800 0.010 0.000 0.947 523 D HN 0.575 nan 8.370 nan 0.000 0.452 524 H N 0.652 119.700 119.070 -0.038 0.000 2.353 524 H HA -0.081 4.476 4.556 0.002 0.000 0.300 524 H C 1.807 177.112 175.328 -0.039 0.000 1.090 524 H CA 1.420 57.450 56.048 -0.030 0.000 1.327 524 H CB 0.304 30.057 29.762 -0.015 0.000 1.383 524 H HN 0.151 nan 8.280 nan 0.000 0.508 525 Q N 0.141 119.798 119.800 -0.238 0.000 2.167 525 Q HA -0.082 4.259 4.340 0.002 0.000 0.202 525 Q C 2.539 178.390 176.000 -0.248 0.000 0.970 525 Q CA 1.147 56.767 55.803 -0.306 0.000 0.855 525 Q CB 0.126 28.747 28.738 -0.194 0.000 0.911 525 Q HN 0.429 nan 8.270 nan 0.000 0.438 526 R N 0.142 120.531 120.500 -0.185 0.000 2.115 526 R HA 0.084 4.425 4.340 0.002 0.000 0.226 526 R C 0.900 177.118 176.300 -0.136 0.000 1.100 526 R CA 0.393 56.393 56.100 -0.167 0.000 0.980 526 R CB -0.106 30.109 30.300 -0.142 0.000 0.875 526 R HN 0.129 nan 8.270 nan 0.000 0.445 530 D N 2.088 122.428 120.400 -0.099 0.000 2.218 530 D HA -0.081 4.560 4.640 0.002 0.000 0.204 530 D C 1.025 177.287 176.300 -0.063 0.000 0.976 530 D CA 1.099 55.050 54.000 -0.082 0.000 0.853 530 D CB 0.071 40.827 40.800 -0.073 0.000 0.939 530 D HN 0.389 nan 8.370 nan 0.000 0.481 534 L N 0.281 121.445 121.223 -0.097 0.000 2.387 534 L HA 0.568 4.909 4.340 0.002 0.000 0.266 534 L C 0.721 177.495 176.870 -0.160 0.000 1.059 534 L CA -1.201 53.559 54.840 -0.134 0.000 0.801 534 L CB 1.272 43.244 42.059 -0.145 0.000 1.223 534 L HN -0.044 nan 8.230 nan 0.000 0.456 535 V N 1.794 121.559 119.914 -0.248 0.000 2.599 535 V HA -0.009 4.112 4.120 0.002 0.000 0.300 535 V C 0.444 176.455 176.094 -0.139 0.000 1.034 535 V CA -0.257 61.895 62.300 -0.246 0.000 1.115 535 V CB 0.068 31.632 31.823 -0.432 0.000 0.934 535 V HN 0.601 nan 8.190 nan 0.000 0.485 536 K N 4.420 124.725 120.400 -0.158 0.000 2.258 536 K HA 0.134 4.455 4.320 0.002 0.000 0.284 536 K C 0.072 176.550 176.600 -0.203 0.000 1.051 536 K CA -0.360 55.854 56.287 -0.121 0.000 0.923 536 K CB 1.139 33.560 32.500 -0.131 0.000 1.046 536 K HN 0.674 nan 8.250 nan 0.000 0.474 537 W N 2.618 123.686 121.300 -0.388 0.000 2.584 537 W HA -0.087 4.574 4.660 0.001 0.000 0.264 537 W C 1.830 178.131 176.519 -0.363 0.000 1.264 537 W CA 0.393 57.489 57.345 -0.416 0.000 1.306 537 W CB -0.541 28.891 29.460 -0.047 0.000 1.110 537 W HN 0.699 nan 8.180 nan 0.000 0.606 538 N N 0.642 119.323 118.700 -0.033 0.000 2.443 538 N HA -0.170 4.572 4.740 0.002 0.000 0.184 538 N C 0.699 176.171 175.510 -0.064 0.000 1.037 538 N CA 1.611 54.651 53.050 -0.016 0.000 0.896 538 N CB -0.612 37.871 38.487 -0.006 0.000 0.959 538 N HN 0.113 nan 8.380 nan 0.000 0.442 539 D N 0.550 120.821 120.400 -0.216 0.000 2.219 539 D HA -0.070 4.571 4.640 0.002 0.000 0.205 539 D C 1.483 177.755 176.300 -0.047 0.000 0.970 539 D CA 0.645 54.559 54.000 -0.142 0.000 0.851 539 D CB -0.576 40.088 40.800 -0.227 0.000 0.943 539 D HN 0.441 nan 8.370 nan 0.000 0.488 540 F N 1.064 120.907 119.950 -0.179 0.000 2.546 540 F HA -0.007 4.520 4.527 0.001 0.000 0.298 540 F C 2.207 177.992 175.800 -0.025 0.000 1.120 540 F CA 0.203 58.002 58.000 -0.336 0.000 1.456 540 F CB 0.010 38.788 39.000 -0.370 0.000 1.088 540 F HN -0.143 nan 8.300 nan 0.000 0.572 541 K N 0.789 121.311 120.400 0.203 0.000 2.211 541 K HA -0.144 4.177 4.320 0.002 0.000 0.203 541 K C 1.649 178.374 176.600 0.208 0.000 1.050 541 K CA 1.037 57.429 56.287 0.176 0.000 0.945 541 K CB -0.079 32.495 32.500 0.123 0.000 0.732 541 K HN 0.285 nan 8.250 nan 0.000 0.451 542 K N -0.303 120.266 120.400 0.282 0.000 2.228 542 K HA -0.033 4.288 4.320 0.002 0.000 0.202 542 K C -0.008 176.772 176.600 0.299 0.000 1.051 542 K CA 0.462 56.905 56.287 0.261 0.000 0.960 542 K CB 0.061 32.703 32.500 0.238 0.000 0.743 542 K HN -0.003 nan 8.250 nan 0.000 0.458 543 Y N 2.312 122.688 120.300 0.128 0.000 2.465 543 Y HA -0.021 4.530 4.550 0.002 0.000 0.331 543 Y C 1.433 177.394 175.900 0.102 0.000 1.102 543 Y CA -0.287 57.883 58.100 0.118 0.000 1.358 543 Y CB 0.606 39.144 38.460 0.131 0.000 1.213 543 Y HN -0.002 nan 8.280 nan 0.000 0.525 544 Q N 0.979 120.890 119.800 0.185 0.000 2.212 544 Q HA 0.013 4.354 4.340 0.002 0.000 0.199 544 Q C -0.179 175.933 176.000 0.186 0.000 0.950 544 Q CA 0.821 56.719 55.803 0.159 0.000 0.863 544 Q CB 0.254 29.057 28.738 0.109 0.000 0.944 544 Q HN 0.679 nan 8.270 nan 0.000 0.465 545 D N 1.034 121.549 120.400 0.191 0.000 2.326 545 D HA 0.309 4.950 4.640 0.002 0.000 0.251 545 D C -2.172 174.232 176.300 0.175 0.000 1.023 545 D CA -1.686 52.416 54.000 0.170 0.000 0.966 545 D CB 1.256 42.127 40.800 0.119 0.000 1.156 545 D HN -0.098 nan 8.370 nan 0.000 0.494 546 P HA 0.211 nan 4.420 nan 0.000 0.273 546 P C -0.331 177.053 177.300 0.141 0.000 1.250 546 P CA -0.200 62.950 63.100 0.083 0.000 0.793 546 P CB 0.821 32.382 31.700 -0.232 0.000 1.011 547 I N 1.771 122.361 120.570 0.034 0.000 2.328 547 I HA 0.256 4.427 4.170 0.002 0.000 0.287 547 I C -2.171 173.713 176.117 -0.388 0.000 1.012 547 I CA -2.695 58.522 61.300 -0.139 0.000 1.195 547 I CB 1.468 39.182 38.000 -0.476 0.000 1.350 547 I HN 0.102 nan 8.210 nan 0.000 0.464 548 P HA 0.195 nan 4.420 nan 0.000 0.276 548 P C -0.936 176.140 177.300 -0.373 0.000 1.243 548 P CA -0.330 62.248 63.100 -0.870 0.000 0.768 548 P CB 1.000 32.408 31.700 -0.486 0.000 0.856 549 L N 4.243 125.279 121.223 -0.311 0.000 2.349 549 L HA 0.329 4.670 4.340 0.002 0.000 0.278 549 L C 0.555 177.425 176.870 0.001 0.000 0.996 549 L CA -0.250 54.551 54.840 -0.064 0.000 0.825 549 L CB 1.448 43.496 42.059 -0.018 0.000 1.243 549 L HN 0.152 nan 8.230 nan 0.000 0.412 550 K N 4.776 125.192 120.400 0.026 0.000 3.225 550 K HA 0.280 4.601 4.320 0.002 0.000 0.282 550 K C 0.140 176.786 176.600 0.076 0.000 1.060 550 K CA -0.017 56.293 56.287 0.038 0.000 1.186 550 K CB -0.245 32.275 32.500 0.034 0.000 1.214 550 K HN 0.661 nan 8.250 nan 0.000 0.428 551 A N 1.284 124.179 122.820 0.125 0.000 2.425 551 A HA 0.099 4.420 4.320 0.002 0.000 0.249 551 A C 0.993 178.651 177.584 0.123 0.000 1.084 551 A CA -0.143 51.972 52.037 0.131 0.000 0.781 551 A CB 0.519 19.590 19.000 0.119 0.000 1.019 551 A HN 0.166 nan 8.150 nan 0.000 0.490 552 K N 0.831 121.288 120.400 0.094 0.000 2.308 552 K HA 0.075 4.396 4.320 0.002 0.000 0.197 552 K C 0.988 177.630 176.600 0.070 0.000 1.049 552 K CA 1.454 57.788 56.287 0.077 0.000 0.991 552 K CB 0.444 32.984 32.500 0.067 0.000 0.836 552 K HN 0.729 nan 8.250 nan 0.000 0.500 553 T N 0.776 115.373 114.554 0.071 0.000 3.115 553 T HA 0.123 4.474 4.350 0.002 0.000 0.256 553 T C 1.628 176.325 174.700 -0.005 0.000 0.970 553 T CA -0.253 61.881 62.100 0.056 0.000 1.010 553 T CB 0.067 69.035 68.868 0.166 0.000 1.151 553 T HN -0.018 nan 8.240 nan 0.000 0.479 554 L N 1.056 122.256 121.223 -0.040 0.000 2.030 554 L HA -0.213 4.128 4.340 0.002 0.000 0.222 554 L C 1.754 178.449 176.870 -0.292 0.000 1.082 554 L CA 2.146 56.866 54.840 -0.201 0.000 0.785 554 L CB -0.442 41.299 42.059 -0.530 0.000 0.895 554 L HN 0.291 nan 8.230 nan 0.000 0.439 555 F N -0.542 119.364 119.950 -0.072 0.000 2.604 555 F HA -0.118 4.410 4.527 0.002 0.000 0.298 555 F C 2.395 178.097 175.800 -0.162 0.000 1.131 555 F CA 1.006 58.951 58.000 -0.092 0.000 1.457 555 F CB -0.384 38.570 39.000 -0.077 0.000 1.095 555 F HN 0.095 nan 8.300 nan 0.000 0.574 556 K N 0.102 120.373 120.400 -0.213 0.000 2.288 556 K HA -0.090 4.231 4.320 0.002 0.000 0.201 556 K C 1.168 177.431 176.600 -0.562 0.000 1.048 556 K CA 1.282 57.279 56.287 -0.485 0.000 0.956 556 K CB -0.088 31.919 32.500 -0.823 0.000 0.746 556 K HN 0.299 nan 8.250 nan 0.000 0.461 557 F N -0.628 119.329 119.950 0.013 0.000 2.694 557 F HA 0.186 4.714 4.527 0.002 0.000 0.292 557 F C 0.674 176.468 175.800 -0.011 0.000 1.121 557 F CA -0.920 57.077 58.000 -0.005 0.000 1.352 557 F CB 0.524 39.512 39.000 -0.020 0.000 1.107 557 F HN -0.151 nan 8.300 nan 0.000 0.597 558 C N 2.808 122.171 119.300 0.106 0.000 2.330 558 C HA 0.333 4.794 4.460 0.002 0.000 0.344 558 C C 0.361 175.401 174.990 0.084 0.000 1.273 558 C CA -1.437 57.622 59.018 0.069 0.000 1.879 558 C CB -0.057 27.673 27.740 -0.017 0.000 2.376 558 C HN 0.291 nan 8.230 nan 0.000 0.534 559 K N 3.214 123.660 120.400 0.076 0.000 2.350 559 K HA 0.371 4.692 4.320 0.002 0.000 0.279 559 K C -0.561 176.096 176.600 0.095 0.000 1.027 559 K CA 0.114 56.446 56.287 0.075 0.000 0.969 559 K CB 0.857 33.393 32.500 0.059 0.000 0.954 559 K HN 0.682 nan 8.250 nan 0.000 0.474 560 Q N 1.847 121.704 119.800 0.095 0.000 2.241 560 Q HA 0.547 4.888 4.340 0.002 0.000 0.262 560 Q C -0.339 175.709 176.000 0.081 0.000 1.014 560 Q CA -0.943 54.926 55.803 0.110 0.000 0.885 560 Q CB 1.894 30.695 28.738 0.105 0.000 1.311 560 Q HN 0.762 nan 8.270 nan 0.000 0.461 561 I N -3.170 117.453 120.570 0.088 0.000 2.846 561 I HA 0.583 4.754 4.170 0.002 0.000 0.307 561 I C -1.008 175.125 176.117 0.027 0.000 1.053 561 I CA -1.156 60.176 61.300 0.054 0.000 1.050 561 I CB 1.847 39.886 38.000 0.066 0.000 1.239 561 I HN 0.213 nan 8.210 nan 0.000 0.439 562 K N 3.377 123.773 120.400 -0.007 0.000 2.227 562 K HA 0.497 4.818 4.320 0.002 0.000 0.280 562 K C -0.812 175.736 176.600 -0.087 0.000 1.041 562 K CA -0.636 55.632 56.287 -0.033 0.000 0.905 562 K CB 1.447 33.926 32.500 -0.035 0.000 1.068 562 K HN 0.574 nan 8.250 nan 0.000 0.470 563 K N 2.452 122.771 120.400 -0.135 0.000 2.502 563 K HA 0.264 4.585 4.320 0.002 0.000 0.257 563 K C -1.219 175.095 176.600 -0.476 0.000 0.938 563 K CA -0.841 55.240 56.287 -0.343 0.000 0.819 563 K CB 1.365 33.556 32.500 -0.514 0.000 1.333 563 K HN 0.281 nan 8.250 nan 0.000 0.434 564 K N 2.815 122.881 120.400 -0.556 0.000 2.249 564 K HA 0.354 4.675 4.320 0.002 0.000 0.280 564 K C -0.825 175.321 176.600 -0.757 0.000 1.033 564 K CA -0.198 55.817 56.287 -0.452 0.000 0.946 564 K CB 0.592 32.928 32.500 -0.273 0.000 1.005 564 K HN 0.322 nan 8.250 nan 0.000 0.469 565 F N 0.676 120.539 119.950 -0.146 0.000 2.692 565 F HA 0.354 4.882 4.527 0.002 0.000 0.320 565 F C -0.620 175.131 175.800 -0.082 0.000 1.123 565 F CA -1.317 56.600 58.000 -0.139 0.000 0.961 565 F CB 1.060 39.927 39.000 -0.223 0.000 1.383 565 F HN 0.197 nan 8.300 nan 0.000 0.483 566 L N 2.040 123.384 121.223 0.201 0.000 2.276 566 L HA 0.466 4.807 4.340 0.002 0.000 0.286 566 L C -0.085 176.878 176.870 0.156 0.000 1.061 566 L CA -0.195 54.728 54.840 0.139 0.000 0.807 566 L CB 0.869 43.012 42.059 0.141 0.000 1.177 566 L HN 0.474 nan 8.230 nan 0.000 0.429 567 R N 3.301 123.862 120.500 0.102 0.000 2.265 567 R HA 0.535 4.876 4.340 0.002 0.000 0.314 567 R C -0.027 176.339 176.300 0.110 0.000 1.053 567 R CA -0.052 56.109 56.100 0.102 0.000 0.931 567 R CB 0.700 31.043 30.300 0.073 0.000 1.024 567 R HN 0.866 nan 8.270 nan 0.000 0.457 568 G N 1.214 110.118 108.800 0.173 0.000 2.552 568 G HA2 0.395 4.356 3.960 0.002 0.000 0.318 568 G HA3 0.395 4.356 3.960 0.002 0.000 0.318 568 G C 0.554 175.377 174.900 -0.129 0.000 1.240 568 G CA -0.092 45.029 45.100 0.036 0.000 1.002 568 G HN 0.721 nan 8.290 nan 0.000 0.493 569 A N -0.200 122.496 122.820 -0.207 0.000 2.019 569 A HA -0.055 4.266 4.320 0.002 0.000 0.219 569 A C 1.784 179.041 177.584 -0.545 0.000 1.164 569 A CA 2.177 53.995 52.037 -0.365 0.000 0.644 569 A CB -0.372 18.488 19.000 -0.234 0.000 0.805 569 A HN 0.632 nan 8.150 nan 0.000 0.449 570 D N -2.509 117.737 120.400 -0.257 0.000 2.336 570 D HA 0.035 4.676 4.640 0.002 0.000 0.229 570 D C 0.436 176.740 176.300 0.006 0.000 1.061 570 D CA -0.099 53.829 54.000 -0.120 0.000 0.875 570 D CB -0.967 39.860 40.800 0.046 0.000 0.904 570 D HN 0.472 nan 8.370 nan 0.000 0.525 571 F N -1.382 118.615 119.950 0.080 0.000 2.914 571 F HA -0.288 4.240 4.527 0.002 0.000 0.304 571 F C 0.857 176.681 175.800 0.040 0.000 0.712 571 F CA 0.555 58.585 58.000 0.051 0.000 1.211 571 F CB -1.156 37.864 39.000 0.033 0.000 1.515 571 F HN -0.009 nan 8.300 nan 0.000 0.350 572 K N 0.889 121.379 120.400 0.150 0.000 2.240 572 K HA 0.733 5.054 4.320 0.002 0.000 0.237 572 K C 0.233 176.705 176.600 -0.214 0.000 1.027 572 K CA -0.681 55.613 56.287 0.012 0.000 0.937 572 K CB 0.945 33.419 32.500 -0.043 0.000 1.171 572 K HN 0.058 nan 8.250 nan 0.000 0.479 573 L N 1.656 122.622 121.223 -0.430 0.000 2.343 573 L HA 0.375 4.716 4.340 0.002 0.000 0.275 573 L C 0.131 176.542 176.870 -0.765 0.000 1.056 573 L CA -0.544 53.938 54.840 -0.595 0.000 0.804 573 L CB 0.814 42.231 42.059 -1.070 0.000 1.203 573 L HN 0.399 nan 8.230 nan 0.000 0.440 574 H N 0.187 119.223 119.070 -0.056 0.000 2.961 574 H HA 0.232 4.789 4.556 0.002 0.000 0.371 574 H C -0.754 174.677 175.328 0.172 0.000 1.190 574 H CA -0.768 55.303 56.048 0.040 0.000 1.138 574 H CB 2.030 31.808 29.762 0.027 0.000 1.816 574 H HN 0.444 nan 8.280 nan 0.000 0.551 575 T N 2.811 117.543 114.554 0.296 0.000 2.908 575 T HA 0.057 4.408 4.350 0.002 0.000 0.301 575 T C 1.195 175.986 174.700 0.152 0.000 1.019 575 T CA -0.289 61.962 62.100 0.253 0.000 1.152 575 T CB -0.011 68.972 68.868 0.191 0.000 0.966 575 T HN 0.191 nan 8.240 nan 0.000 0.540 576 L N 6.300 127.564 121.223 0.069 0.000 2.615 576 L HA 0.083 4.424 4.340 0.002 0.000 0.284 576 L C -1.066 175.817 176.870 0.021 0.000 1.237 576 L CA -1.324 53.524 54.840 0.013 0.000 0.905 576 L CB -0.185 41.839 42.059 -0.059 0.000 1.149 576 L HN 0.508 nan 8.230 nan 0.000 0.499 577 P HA 0.077 nan 4.420 nan 0.000 0.274 577 P C -0.396 176.904 177.300 0.001 0.000 1.260 577 P CA -0.536 62.569 63.100 0.009 0.000 0.793 577 P CB 0.113 31.812 31.700 -0.000 0.000 1.048 578 T N -2.466 112.089 114.554 0.002 0.000 2.855 578 T HA 0.021 4.372 4.350 0.002 0.000 0.314 578 T C 1.262 175.958 174.700 -0.007 0.000 1.077 578 T CA -0.220 61.880 62.100 -0.001 0.000 1.095 578 T CB 0.284 69.153 68.868 0.002 0.000 0.987 578 T HN 0.302 nan 8.240 nan 0.000 0.546 579 E N 1.356 121.550 120.200 -0.009 0.000 2.108 579 E HA -0.203 4.148 4.350 0.002 0.000 0.203 579 E C 2.371 178.965 176.600 -0.010 0.000 1.022 579 E CA 2.072 58.465 56.400 -0.012 0.000 0.823 579 E CB -0.989 28.704 29.700 -0.011 0.000 0.744 579 E HN 0.832 nan 8.360 nan 0.000 0.456 580 A N 0.299 123.115 122.820 -0.007 0.000 1.940 580 A HA -0.158 4.163 4.320 0.002 0.000 0.219 580 A C 1.179 178.758 177.584 -0.008 0.000 1.176 580 A CA 1.374 53.407 52.037 -0.007 0.000 0.631 580 A CB -0.271 18.727 19.000 -0.004 0.000 0.814 580 A HN 0.181 nan 8.150 nan 0.000 0.446 591 V N 1.045 120.960 119.914 0.002 0.000 2.769 591 V HA 0.926 5.047 4.120 0.002 0.000 0.312 591 V C -0.732 175.353 176.094 -0.014 0.000 1.061 591 V CA -1.216 61.082 62.300 -0.003 0.000 0.931 591 V CB 1.932 33.759 31.823 0.006 0.000 1.010 591 V HN 0.735 nan 8.190 nan 0.000 0.433 592 L N 3.482 124.689 121.223 -0.027 0.000 2.276 592 L HA 0.853 5.194 4.340 0.002 0.000 0.286 592 L C 0.318 177.179 176.870 -0.016 0.000 1.061 592 L CA 0.183 55.000 54.840 -0.039 0.000 0.807 592 L CB 0.605 42.636 42.059 -0.047 0.000 1.177 592 L HN 1.173 nan 8.230 nan 0.000 0.429 593 A N 3.302 126.132 122.820 0.017 0.000 2.386 593 A HA 0.736 5.058 4.320 0.002 0.000 0.311 593 A C -0.449 177.145 177.584 0.017 0.000 1.068 593 A CA -0.551 51.494 52.037 0.013 0.000 0.743 593 A CB 1.199 20.205 19.000 0.009 0.000 1.258 593 A HN 0.611 nan 8.150 nan 0.000 0.429 594 S N 0.473 116.157 115.700 -0.027 0.000 2.499 594 S HA 0.513 4.984 4.470 0.002 0.000 0.275 594 S C -0.036 174.564 174.600 -0.001 0.000 1.257 594 S CA -0.033 58.155 58.200 -0.020 0.000 1.050 594 S CB -0.395 62.766 63.200 -0.065 0.000 0.937 594 S HN 1.423 nan 8.310 nan 0.000 0.490 595 C N 1.332 120.689 119.300 0.094 0.000 3.239 595 C HA 0.794 5.255 4.460 0.002 0.000 0.317 595 C C -0.861 174.283 174.990 0.256 0.000 1.310 595 C CA -0.907 58.229 59.018 0.196 0.000 1.371 595 C CB 0.300 28.183 27.740 0.238 0.000 1.714 595 C HN 0.468 nan 8.230 nan 0.000 0.473 596 V N 3.355 123.448 119.914 0.299 0.000 2.334 596 V HA 0.488 4.609 4.120 0.002 0.000 0.281 596 V C -2.029 174.146 176.094 0.136 0.000 1.016 596 V CA -1.037 61.380 62.300 0.195 0.000 0.832 596 V CB 1.499 33.380 31.823 0.097 0.000 0.999 596 V HN 0.857 nan 8.190 nan 0.000 0.439 597 P HA 0.354 nan 4.420 nan 0.000 0.276 597 P C -0.706 176.535 177.300 -0.098 0.000 1.230 597 P CA 0.063 63.151 63.100 -0.019 0.000 0.776 597 P CB 0.971 32.725 31.700 0.089 0.000 0.888 598 I N 0.181 120.613 120.570 -0.230 0.000 2.730 598 I HA 0.582 4.753 4.170 0.002 0.000 0.298 598 I C -1.088 174.986 176.117 -0.072 0.000 1.089 598 I CA -1.646 59.574 61.300 -0.133 0.000 1.041 598 I CB 2.191 39.956 38.000 -0.391 0.000 1.235 598 I HN 0.008 nan 8.210 nan 0.000 0.423 599 L N 5.777 127.093 121.223 0.155 0.000 2.265 599 L HA 0.558 4.899 4.340 0.002 0.000 0.289 599 L C -0.461 176.598 176.870 0.314 0.000 1.033 599 L CA -0.216 54.722 54.840 0.163 0.000 0.814 599 L CB 0.989 43.133 42.059 0.140 0.000 1.203 599 L HN 0.608 nan 8.230 nan 0.000 0.423 600 L N 2.845 124.200 121.223 0.220 0.000 2.479 600 L HA 0.237 4.578 4.340 0.002 0.000 0.248 600 L C 1.098 178.089 176.870 0.200 0.000 1.205 600 L CA -0.306 54.705 54.840 0.285 0.000 0.817 600 L CB 0.445 42.618 42.059 0.190 0.000 1.162 600 L HN 0.689 nan 8.230 nan 0.000 0.486 601 D N -1.803 118.701 120.400 0.172 0.000 2.219 601 D HA -0.204 4.437 4.640 0.002 0.000 0.205 601 D C 1.242 177.586 176.300 0.074 0.000 0.970 601 D CA 0.573 54.629 54.000 0.094 0.000 0.851 601 D CB -0.132 40.706 40.800 0.063 0.000 0.943 601 D HN 0.433 nan 8.370 nan 0.000 0.488 602 D N 0.512 120.962 120.400 0.083 0.000 2.271 602 D HA -0.176 4.465 4.640 0.002 0.000 0.207 602 D C 0.662 176.998 176.300 0.060 0.000 0.983 602 D CA 0.854 54.895 54.000 0.068 0.000 0.878 602 D CB -0.100 40.745 40.800 0.076 0.000 0.920 602 D HN 0.152 nan 8.370 nan 0.000 0.479 603 Q N -0.932 118.910 119.800 0.069 0.000 2.480 603 Q HA -0.188 4.153 4.340 0.002 0.000 0.265 603 Q C 0.145 176.177 176.000 0.052 0.000 1.072 603 Q CA 1.226 57.066 55.803 0.061 0.000 1.018 603 Q CB -3.169 25.598 28.738 0.047 0.000 1.433 603 Q HN 0.523 nan 8.270 nan 0.000 0.513 604 T N -3.370 111.217 114.554 0.055 0.000 2.934 604 T HA 0.685 5.036 4.350 0.002 0.000 0.283 604 T C 0.426 175.126 174.700 -0.000 0.000 1.005 604 T CA -0.714 61.408 62.100 0.036 0.000 1.041 604 T CB 2.468 71.365 68.868 0.048 0.000 1.042 604 T HN 0.040 nan 8.240 nan 0.000 0.505 605 V N 2.120 122.004 119.914 -0.050 0.000 2.539 605 V HA 0.626 4.747 4.120 0.002 0.000 0.292 605 V C 0.046 175.934 176.094 -0.343 0.000 1.045 605 V CA -0.604 61.578 62.300 -0.198 0.000 0.945 605 V CB 1.165 32.865 31.823 -0.206 0.000 0.993 605 V HN 1.048 nan 8.190 nan 0.000 0.464 606 Q N 2.471 121.948 119.800 -0.538 0.000 2.668 606 Q HA 0.635 4.976 4.340 0.002 0.000 0.298 606 Q C -2.103 173.374 176.000 -0.872 0.000 1.071 606 Q CA -0.634 54.837 55.803 -0.552 0.000 0.789 606 Q CB 2.295 30.831 28.738 -0.338 0.000 1.497 606 Q HN 0.605 nan 8.270 nan 0.000 0.460 607 Y N -0.073 120.162 120.300 -0.107 0.000 2.396 607 Y HA 0.508 5.059 4.550 0.002 0.000 0.332 607 Y C -1.022 174.814 175.900 -0.107 0.000 1.034 607 Y CA -0.777 57.294 58.100 -0.047 0.000 1.057 607 Y CB 1.535 40.067 38.460 0.121 0.000 1.220 607 Y HN 0.407 nan 8.280 nan 0.000 0.440 608 L N 4.729 125.972 121.223 0.033 0.000 2.322 608 L HA 0.604 4.945 4.340 0.002 0.000 0.279 608 L C -0.857 176.190 176.870 0.296 0.000 1.036 608 L CA -1.057 53.785 54.840 0.003 0.000 0.807 608 L CB 0.915 42.835 42.059 -0.233 0.000 1.226 608 L HN 0.691 nan 8.230 nan 0.000 0.433 609 Y N -1.035 119.304 120.300 0.064 0.000 2.588 609 Y HA 0.508 5.059 4.550 0.002 0.000 0.343 609 Y C -1.004 174.781 175.900 -0.192 0.000 1.065 609 Y CA -1.489 56.535 58.100 -0.127 0.000 1.038 609 Y CB 1.267 39.585 38.460 -0.235 0.000 1.297 609 Y HN 0.388 nan 8.280 nan 0.000 0.467 610 D N 2.643 122.711 120.400 -0.554 0.000 2.336 610 D HA 0.089 4.730 4.640 0.002 0.000 0.249 610 D C -0.579 175.606 176.300 -0.191 0.000 1.213 610 D CA 0.340 54.064 54.000 -0.460 0.000 0.870 610 D CB 0.571 40.943 40.800 -0.714 0.000 1.076 610 D HN 0.724 nan 8.370 nan 0.000 0.483 611 D N 0.000 120.295 120.400 -0.174 0.000 6.856 611 D HA 0.000 4.641 4.640 0.002 0.000 0.175 611 D CA 0.000 53.937 54.000 -0.106 0.000 0.868 611 D CB 0.000 40.720 40.800 -0.134 0.000 0.688 611 D HN 0.000 nan 8.370 nan 0.000 0.683