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 2p32_1_D DATA FIRST_RESID 533 DATA SEQUENCE GLVPRGSHMG LESYAFNLKQ TIEDEKLKDK ISPEDKKKIE DKCDEILKWL DATA SEQUENCE DSNQTAEKEE FEHQQKDLEG LANPIISKLY QS 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 533 G HA2 0.000 nan 3.960 nan 0.000 0.244 533 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 533 G C 0.000 174.899 174.900 -0.002 0.000 0.946 533 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 534 L N 1.022 122.244 121.223 -0.002 0.000 2.648 534 L HA -0.177 4.163 4.340 -0.000 0.000 0.643 534 L C 0.556 177.386 176.870 -0.066 0.000 1.007 534 L CA -0.508 54.317 54.840 -0.024 0.000 1.346 534 L CB -0.742 41.303 42.059 -0.022 0.000 1.929 534 L HN 0.557 nan 8.230 nan 0.000 0.915 535 V N 5.815 125.660 119.914 -0.115 0.000 2.872 535 V HA 0.242 4.362 4.120 -0.000 0.000 0.307 535 V C -1.169 174.832 176.094 -0.156 0.000 1.072 535 V CA -0.225 61.942 62.300 -0.221 0.000 1.148 535 V CB 1.216 32.753 31.823 -0.476 0.000 0.954 535 V HN 0.585 nan 8.190 nan 0.000 0.490 536 P HA 0.387 nan 4.420 nan 0.000 0.288 536 P C 0.275 177.544 177.300 -0.052 0.000 1.297 536 P CA -0.893 62.160 63.100 -0.078 0.000 0.864 536 P CB 1.393 33.059 31.700 -0.055 0.000 1.237 537 R N 0.432 120.922 120.500 -0.016 0.000 2.080 537 R HA -0.120 4.220 4.340 -0.000 0.000 0.236 537 R C 2.282 178.628 176.300 0.077 0.000 1.137 537 R CA 2.526 58.650 56.100 0.041 0.000 0.943 537 R CB -1.611 28.708 30.300 0.032 0.000 0.846 537 R HN 0.628 nan 8.270 nan 0.000 0.431 538 G N 0.081 108.904 108.800 0.038 0.000 2.732 538 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.222 538 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.222 538 G C 1.495 176.439 174.900 0.073 0.000 1.203 538 G CA 1.641 46.768 45.100 0.045 0.000 0.780 538 G HN 0.490 nan 8.290 nan 0.000 0.621 539 S N 0.018 115.744 115.700 0.043 0.000 2.359 539 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 539 S C 1.975 176.715 174.600 0.233 0.000 1.035 539 S CA 1.688 59.936 58.200 0.081 0.000 1.018 539 S CB -0.568 62.539 63.200 -0.155 0.000 0.876 539 S HN 0.697 nan 8.310 nan 0.000 0.448 540 H N 1.508 120.635 119.070 0.094 0.000 2.390 540 H HA -0.005 4.550 4.556 -0.001 0.000 0.298 540 H C 1.925 177.362 175.328 0.182 0.000 1.106 540 H CA 1.894 58.068 56.048 0.210 0.000 1.297 540 H CB -0.294 29.525 29.762 0.096 0.000 1.375 540 H HN 0.359 nan 8.280 nan 0.000 0.509 541 M N -1.193 118.447 119.600 0.067 0.000 2.200 541 M HA 0.003 4.482 4.480 -0.000 0.000 0.265 541 M C 2.678 178.996 176.300 0.030 0.000 1.066 541 M CA 1.265 56.563 55.300 -0.003 0.000 1.127 541 M CB -0.155 32.469 32.600 0.041 0.000 1.379 541 M HN 0.424 nan 8.290 nan 0.000 0.420 542 G N 0.783 109.643 108.800 0.100 0.000 2.440 542 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 542 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 542 G C 1.420 176.430 174.900 0.182 0.000 1.154 542 G CA 0.777 45.960 45.100 0.138 0.000 0.767 542 G HN 0.250 nan 8.290 nan 0.000 0.552 543 L N 0.566 121.912 121.223 0.206 0.000 2.007 543 L HA 0.114 4.454 4.340 -0.000 0.000 0.205 543 L C 2.635 179.568 176.870 0.105 0.000 1.073 543 L CA 2.289 57.233 54.840 0.174 0.000 0.744 543 L CB -0.990 41.151 42.059 0.137 0.000 0.898 543 L HN 0.430 nan 8.230 nan 0.000 0.435 544 E N -1.196 119.006 120.200 0.003 0.000 2.108 544 E HA -0.337 4.013 4.350 -0.000 0.000 0.203 544 E C 2.256 178.916 176.600 0.100 0.000 1.022 544 E CA 1.905 58.297 56.400 -0.013 0.000 0.823 544 E CB -0.204 29.408 29.700 -0.145 0.000 0.744 544 E HN 0.534 nan 8.360 nan 0.000 0.456 545 S N -0.886 114.880 115.700 0.111 0.000 2.344 545 S HA -0.216 4.254 4.470 -0.000 0.000 0.217 545 S C 1.830 176.604 174.600 0.290 0.000 1.033 545 S CA 1.323 59.632 58.200 0.181 0.000 1.017 545 S CB -0.694 62.580 63.200 0.124 0.000 0.941 545 S HN 0.502 nan 8.310 nan 0.000 0.430 546 Y N 2.671 123.027 120.300 0.094 0.000 1.967 546 Y HA -0.305 4.245 4.550 0.000 0.000 0.260 546 Y C 2.725 178.672 175.900 0.079 0.000 1.181 546 Y CA 1.592 59.736 58.100 0.074 0.000 1.097 546 Y CB -1.613 36.876 38.460 0.048 0.000 0.934 546 Y HN 0.344 nan 8.280 nan 0.000 0.492 547 A N -0.054 122.855 122.820 0.149 0.000 1.915 547 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 547 A C 2.314 179.978 177.584 0.133 0.000 1.198 547 A CA 2.185 54.236 52.037 0.024 0.000 0.647 547 A CB -1.784 17.226 19.000 0.017 0.000 0.825 547 A HN 0.615 nan 8.150 nan 0.000 0.456 548 F N 1.199 121.181 119.950 0.053 0.000 2.134 548 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 548 F C 2.164 177.999 175.800 0.059 0.000 1.097 548 F CA 1.962 59.990 58.000 0.046 0.000 1.264 548 F CB -0.256 38.770 39.000 0.043 0.000 1.001 548 F HN 0.253 nan 8.300 nan 0.000 0.479 549 N N 0.510 119.268 118.700 0.096 0.000 2.173 549 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 549 N C 2.147 177.647 175.510 -0.016 0.000 1.025 549 N CA 1.264 54.313 53.050 -0.003 0.000 0.852 549 N CB -0.509 38.059 38.487 0.135 0.000 0.998 549 N HN 0.320 nan 8.380 nan 0.000 0.427 550 L N 1.765 123.043 121.223 0.092 0.000 2.030 550 L HA -0.285 4.055 4.340 -0.000 0.000 0.222 550 L C 2.419 179.263 176.870 -0.043 0.000 1.082 550 L CA 1.673 56.550 54.840 0.062 0.000 0.785 550 L CB -0.419 41.682 42.059 0.070 0.000 0.895 550 L HN 0.188 nan 8.230 nan 0.000 0.439 551 K N -0.828 119.509 120.400 -0.105 0.000 1.991 551 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 551 K C 2.172 178.655 176.600 -0.194 0.000 1.049 551 K CA 1.480 57.673 56.287 -0.156 0.000 0.932 551 K CB -0.222 32.163 32.500 -0.191 0.000 0.717 551 K HN 0.275 nan 8.250 nan 0.000 0.441 552 Q N 0.279 119.891 119.800 -0.314 0.000 2.133 552 Q HA -0.170 4.170 4.340 -0.000 0.000 0.208 552 Q C 2.205 178.130 176.000 -0.125 0.000 0.991 552 Q CA 1.918 57.572 55.803 -0.249 0.000 0.867 552 Q CB -0.963 27.613 28.738 -0.271 0.000 0.911 552 Q HN 0.382 nan 8.270 nan 0.000 0.417 553 T N 1.860 116.360 114.554 -0.090 0.000 2.622 553 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 553 T C 1.872 176.534 174.700 -0.064 0.000 1.047 553 T CA 1.095 63.165 62.100 -0.050 0.000 1.159 553 T CB -0.239 68.621 68.868 -0.014 0.000 0.863 553 T HN 0.085 nan 8.240 nan 0.000 0.422 554 I N 2.305 122.836 120.570 -0.065 0.000 2.300 554 I HA -0.166 4.004 4.170 -0.000 0.000 0.252 554 I C 2.249 178.329 176.117 -0.062 0.000 1.119 554 I CA 1.484 62.746 61.300 -0.064 0.000 1.384 554 I CB -0.966 37.000 38.000 -0.057 0.000 1.062 554 I HN 0.568 nan 8.210 nan 0.000 0.426 555 E N -0.198 119.962 120.200 -0.067 0.000 2.501 555 E HA 0.036 4.385 4.350 -0.000 0.000 0.201 555 E C 0.154 176.724 176.600 -0.050 0.000 1.016 555 E CA -0.255 56.111 56.400 -0.056 0.000 0.920 555 E CB -0.417 29.248 29.700 -0.058 0.000 1.023 555 E HN 0.399 nan 8.360 nan 0.000 0.474 556 D N 2.150 122.519 120.400 -0.052 0.000 2.346 556 D HA -0.050 4.590 4.640 -0.000 0.000 0.260 556 D C 1.149 177.428 176.300 -0.034 0.000 1.252 556 D CA -0.030 53.946 54.000 -0.039 0.000 0.895 556 D CB 0.809 41.588 40.800 -0.035 0.000 1.097 556 D HN -0.110 nan 8.370 nan 0.000 0.489 557 E N 3.360 123.545 120.200 -0.026 0.000 2.172 557 E HA -0.358 3.992 4.350 -0.000 0.000 0.213 557 E C 1.866 178.452 176.600 -0.023 0.000 1.051 557 E CA 2.161 58.548 56.400 -0.022 0.000 0.860 557 E CB -0.374 29.317 29.700 -0.014 0.000 0.755 557 E HN 0.703 nan 8.360 nan 0.000 0.462 558 K N 0.471 120.858 120.400 -0.022 0.000 2.515 558 K HA 0.005 4.325 4.320 -0.000 0.000 0.196 558 K C 2.058 178.636 176.600 -0.037 0.000 1.038 558 K CA 1.091 57.364 56.287 -0.022 0.000 0.967 558 K CB -0.146 32.347 32.500 -0.012 0.000 0.780 558 K HN 0.160 nan 8.250 nan 0.000 0.483 559 L N -2.376 118.817 121.223 -0.049 0.000 2.815 559 L HA 0.139 4.478 4.340 -0.000 0.000 0.241 559 L C 2.118 178.947 176.870 -0.068 0.000 1.047 559 L CA -0.099 54.696 54.840 -0.074 0.000 0.939 559 L CB 0.254 42.252 42.059 -0.102 0.000 1.490 559 L HN 0.123 nan 8.230 nan 0.000 0.510 560 K N 0.870 121.236 120.400 -0.056 0.000 2.450 560 K HA -0.344 3.976 4.320 -0.000 0.000 0.211 560 K C 0.902 177.476 176.600 -0.044 0.000 0.957 560 K CA 2.611 58.870 56.287 -0.047 0.000 0.914 560 K CB -0.157 32.321 32.500 -0.036 0.000 1.105 560 K HN 0.309 nan 8.250 nan 0.000 0.505 561 D N -0.808 119.567 120.400 -0.041 0.000 2.354 561 D HA 0.013 4.653 4.640 -0.000 0.000 0.209 561 D C 0.599 176.875 176.300 -0.040 0.000 1.015 561 D CA 0.661 54.640 54.000 -0.036 0.000 0.867 561 D CB 0.287 41.070 40.800 -0.029 0.000 0.933 561 D HN 0.221 nan 8.370 nan 0.000 0.520 562 K N 0.413 120.781 120.400 -0.053 0.000 2.500 562 K HA 0.206 4.526 4.320 -0.000 0.000 0.206 562 K C -0.040 176.521 176.600 -0.064 0.000 1.034 562 K CA -0.026 56.226 56.287 -0.058 0.000 1.179 562 K CB 1.224 33.679 32.500 -0.075 0.000 0.884 562 K HN 0.050 nan 8.250 nan 0.000 0.493 563 I N 1.212 121.749 120.570 -0.055 0.000 2.586 563 I HA 0.070 4.239 4.170 -0.000 0.000 0.288 563 I C -0.685 175.409 176.117 -0.040 0.000 1.147 563 I CA -0.409 60.860 61.300 -0.053 0.000 1.047 563 I CB 1.988 39.949 38.000 -0.066 0.000 1.244 563 I HN 0.033 nan 8.210 nan 0.000 0.429 564 S N 8.691 124.371 115.700 -0.033 0.000 2.549 564 S HA 0.328 4.798 4.470 -0.000 0.000 0.283 564 S C -1.642 172.943 174.600 -0.026 0.000 1.320 564 S CA -0.803 57.380 58.200 -0.027 0.000 1.058 564 S CB 0.836 64.023 63.200 -0.023 0.000 0.882 564 S HN 0.613 nan 8.310 nan 0.000 0.498 565 P HA -0.141 nan 4.420 nan 0.000 0.225 565 P C 1.170 178.458 177.300 -0.021 0.000 1.148 565 P CA 0.996 64.082 63.100 -0.022 0.000 0.779 565 P CB 0.158 31.846 31.700 -0.019 0.000 0.780 566 E N 1.047 121.235 120.200 -0.019 0.000 2.000 566 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 566 E C 1.540 178.127 176.600 -0.021 0.000 1.011 566 E CA 1.646 58.034 56.400 -0.019 0.000 0.836 566 E CB -0.519 29.171 29.700 -0.017 0.000 0.778 566 E HN 0.035 nan 8.360 nan 0.000 0.462 567 D N 0.389 120.776 120.400 -0.023 0.000 2.172 567 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 567 D C 1.875 178.158 176.300 -0.028 0.000 0.999 567 D CA 1.298 55.283 54.000 -0.025 0.000 0.856 567 D CB -0.287 40.498 40.800 -0.026 0.000 0.934 567 D HN 0.192 nan 8.370 nan 0.000 0.453 568 K N 0.930 121.312 120.400 -0.029 0.000 2.026 568 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 568 K C 2.038 178.620 176.600 -0.030 0.000 1.048 568 K CA 1.282 57.550 56.287 -0.032 0.000 0.929 568 K CB 0.057 32.538 32.500 -0.032 0.000 0.713 568 K HN -0.035 nan 8.250 nan 0.000 0.439 569 K N 0.696 121.080 120.400 -0.025 0.000 2.057 569 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 569 K C 1.735 178.320 176.600 -0.025 0.000 1.049 569 K CA 1.625 57.898 56.287 -0.023 0.000 0.931 569 K CB 0.064 32.553 32.500 -0.019 0.000 0.714 569 K HN 0.039 nan 8.250 nan 0.000 0.440 570 K N 0.221 120.605 120.400 -0.027 0.000 2.057 570 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 570 K C 2.102 178.679 176.600 -0.038 0.000 1.049 570 K CA 1.447 57.716 56.287 -0.030 0.000 0.931 570 K CB -0.185 32.297 32.500 -0.029 0.000 0.714 570 K HN 0.070 nan 8.250 nan 0.000 0.440 571 I N 1.606 122.153 120.570 -0.038 0.000 2.179 571 I HA -0.241 3.928 4.170 -0.000 0.000 0.242 571 I C 2.283 178.373 176.117 -0.046 0.000 1.088 571 I CA 1.530 62.802 61.300 -0.045 0.000 1.357 571 I CB -0.241 37.736 38.000 -0.039 0.000 1.051 571 I HN 0.101 nan 8.210 nan 0.000 0.409 572 E N 0.430 120.608 120.200 -0.037 0.000 2.110 572 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 572 E C 1.800 178.385 176.600 -0.026 0.000 0.988 572 E CA 1.472 57.853 56.400 -0.032 0.000 0.804 572 E CB -0.104 29.581 29.700 -0.026 0.000 0.745 572 E HN 0.432 nan 8.360 nan 0.000 0.458 573 D N -0.141 120.243 120.400 -0.026 0.000 2.097 573 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 573 D C 1.786 178.069 176.300 -0.028 0.000 0.984 573 D CA 0.828 54.815 54.000 -0.021 0.000 0.826 573 D CB -0.087 40.701 40.800 -0.021 0.000 0.973 573 D HN 0.022 nan 8.370 nan 0.000 0.460 574 K N 0.564 120.936 120.400 -0.046 0.000 2.026 574 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 574 K C 2.349 178.908 176.600 -0.069 0.000 1.048 574 K CA 0.389 56.636 56.287 -0.067 0.000 0.929 574 K CB -0.786 31.657 32.500 -0.095 0.000 0.713 574 K HN 0.205 nan 8.250 nan 0.000 0.439 575 C N 1.307 120.568 119.300 -0.066 0.000 2.455 575 C HA -0.137 4.323 4.460 -0.000 0.000 0.281 575 C C 2.356 177.341 174.990 -0.008 0.000 1.237 575 C CA 0.806 59.791 59.018 -0.054 0.000 1.726 575 C CB -0.793 26.918 27.740 -0.048 0.000 2.068 575 C HN 0.518 nan 8.230 nan 0.000 0.466 576 D N 0.321 120.722 120.400 0.002 0.000 2.133 576 D HA -0.160 4.480 4.640 -0.000 0.000 0.192 576 D C 2.052 178.375 176.300 0.038 0.000 1.001 576 D CA 1.447 55.462 54.000 0.026 0.000 0.844 576 D CB -0.563 40.248 40.800 0.018 0.000 0.944 576 D HN 0.624 nan 8.370 nan 0.000 0.447 577 E N -0.270 119.944 120.200 0.023 0.000 2.033 577 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 577 E C 2.257 178.904 176.600 0.078 0.000 1.011 577 E CA 0.749 57.172 56.400 0.039 0.000 0.815 577 E CB -0.115 29.587 29.700 0.003 0.000 0.755 577 E HN 0.163 nan 8.360 nan 0.000 0.451 578 I N 0.846 121.439 120.570 0.038 0.000 2.163 578 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 578 I C 2.306 178.528 176.117 0.175 0.000 1.085 578 I CA 1.195 62.539 61.300 0.074 0.000 1.347 578 I CB -0.496 37.479 38.000 -0.042 0.000 1.044 578 I HN 0.100 nan 8.210 nan 0.000 0.408 579 L N -0.114 121.175 121.223 0.109 0.000 2.013 579 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 579 L C 2.565 179.519 176.870 0.139 0.000 1.073 579 L CA 1.687 56.597 54.840 0.117 0.000 0.753 579 L CB -0.767 41.350 42.059 0.097 0.000 0.890 579 L HN 0.196 nan 8.230 nan 0.000 0.432 580 K N -0.888 119.592 120.400 0.133 0.000 2.032 580 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 580 K C 2.096 178.797 176.600 0.167 0.000 1.048 580 K CA 2.147 58.509 56.287 0.125 0.000 0.927 580 K CB -0.379 32.185 32.500 0.106 0.000 0.712 580 K HN 0.318 nan 8.250 nan 0.000 0.441 581 W N 1.724 123.045 121.300 0.035 0.000 2.332 581 W HA -0.234 4.425 4.660 -0.001 0.000 0.321 581 W C 1.743 178.319 176.519 0.094 0.000 1.219 581 W CA 1.618 58.990 57.345 0.046 0.000 1.277 581 W CB -0.611 28.864 29.460 0.025 0.000 1.161 581 W HN 0.015 nan 8.180 nan 0.000 0.476 582 L N 0.439 121.843 121.223 0.301 0.000 2.051 582 L HA -0.314 4.026 4.340 -0.000 0.000 0.214 582 L C 2.288 179.271 176.870 0.189 0.000 1.076 582 L CA 1.931 56.929 54.840 0.263 0.000 0.758 582 L CB -0.951 41.268 42.059 0.266 0.000 0.890 582 L HN -0.004 nan 8.230 nan 0.000 0.433 583 D N -0.979 119.484 120.400 0.105 0.000 2.097 583 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 583 D C 2.284 178.558 176.300 -0.043 0.000 0.989 583 D CA 1.582 55.615 54.000 0.055 0.000 0.827 583 D CB -0.046 40.783 40.800 0.049 0.000 0.966 583 D HN 0.126 nan 8.370 nan 0.000 0.456 584 S N -0.690 114.946 115.700 -0.106 0.000 2.607 584 S HA 0.001 4.470 4.470 -0.000 0.000 0.224 584 S C 1.226 175.673 174.600 -0.255 0.000 0.969 584 S CA 0.490 58.598 58.200 -0.152 0.000 0.927 584 S CB 0.049 63.170 63.200 -0.131 0.000 0.772 584 S HN 0.136 nan 8.310 nan 0.000 0.533 585 N N 0.238 118.727 118.700 -0.352 0.000 2.297 585 N HA -0.013 4.727 4.740 -0.000 0.000 0.247 585 N C 0.488 175.738 175.510 -0.433 0.000 1.138 585 N CA 0.809 53.574 53.050 -0.476 0.000 0.813 585 N CB -0.051 37.859 38.487 -0.961 0.000 1.496 585 N HN 0.485 nan 8.380 nan 0.000 0.480 586 Q N 0.910 120.376 119.800 -0.557 0.000 2.195 586 Q HA -0.274 4.066 4.340 -0.000 0.000 0.214 586 Q C -0.461 175.236 176.000 -0.505 0.000 0.868 586 Q CA 2.260 57.501 55.803 -0.937 0.000 1.301 586 Q CB -2.119 26.230 28.738 -0.649 0.000 1.954 586 Q HN 0.461 nan 8.270 nan 0.000 0.571 587 T N -3.210 111.162 114.554 -0.303 0.000 3.265 587 T HA 0.474 4.824 4.350 -0.000 0.000 0.263 587 T C 0.568 175.227 174.700 -0.069 0.000 0.862 587 T CA 0.190 62.191 62.100 -0.165 0.000 0.900 587 T CB -0.366 68.418 68.868 -0.141 0.000 1.260 587 T HN 0.678 nan 8.240 nan 0.000 0.547 588 A N 2.308 125.095 122.820 -0.056 0.000 2.603 588 A HA 0.258 4.577 4.320 -0.000 0.000 0.235 588 A C 0.485 178.167 177.584 0.163 0.000 1.035 588 A CA 0.184 52.257 52.037 0.059 0.000 0.755 588 A CB -0.376 18.679 19.000 0.092 0.000 0.954 588 A HN 0.531 nan 8.150 nan 0.000 0.511 589 E N 1.196 121.465 120.200 0.115 0.000 2.892 589 E HA -0.148 4.202 4.350 -0.000 0.000 0.273 589 E C 1.421 178.123 176.600 0.169 0.000 0.921 589 E CA 1.246 57.708 56.400 0.103 0.000 0.968 589 E CB 0.465 30.214 29.700 0.082 0.000 0.941 589 E HN 0.686 nan 8.360 nan 0.000 0.492 590 K N 3.232 123.703 120.400 0.118 0.000 2.025 590 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 590 K C 0.674 177.408 176.600 0.223 0.000 1.049 590 K CA 1.567 57.955 56.287 0.168 0.000 0.933 590 K CB -0.075 32.454 32.500 0.049 0.000 0.714 590 K HN 0.480 nan 8.250 nan 0.000 0.438 591 E N 1.465 121.751 120.200 0.143 0.000 3.109 591 E HA -0.183 4.166 4.350 -0.000 0.000 0.221 591 E C -0.041 176.639 176.600 0.132 0.000 1.409 591 E CA 1.131 57.603 56.400 0.120 0.000 1.234 591 E CB -0.224 29.524 29.700 0.081 0.000 1.197 591 E HN 0.708 nan 8.360 nan 0.000 0.451 592 E N -3.060 117.250 120.200 0.183 0.000 1.187 592 E HA -0.162 4.188 4.350 -0.000 0.000 0.208 592 E C 1.028 177.726 176.600 0.163 0.000 1.023 592 E CA 0.005 56.497 56.400 0.154 0.000 0.949 592 E CB -1.416 28.347 29.700 0.105 0.000 4.811 592 E HN 0.143 nan 8.360 nan 0.000 0.630 593 F N 2.512 122.543 119.950 0.134 0.000 2.115 593 F HA -0.134 4.394 4.527 0.001 0.000 0.300 593 F C 1.873 177.703 175.800 0.050 0.000 1.092 593 F CA 2.557 60.659 58.000 0.170 0.000 1.245 593 F CB 0.036 39.218 39.000 0.304 0.000 0.995 593 F HN 0.132 nan 8.300 nan 0.000 0.481 594 E N -0.686 119.700 120.200 0.310 0.000 2.038 594 E HA -0.334 4.016 4.350 -0.000 0.000 0.195 594 E C 2.025 178.606 176.600 -0.031 0.000 1.000 594 E CA 1.727 58.209 56.400 0.137 0.000 0.803 594 E CB -0.496 29.312 29.700 0.180 0.000 0.750 594 E HN 0.696 nan 8.360 nan 0.000 0.448 595 H N 0.510 119.525 119.070 -0.091 0.000 2.267 595 H HA -0.229 4.327 4.556 -0.001 0.000 0.291 595 H C 2.160 177.334 175.328 -0.256 0.000 1.094 595 H CA 2.210 58.171 56.048 -0.145 0.000 1.227 595 H CB 0.139 29.820 29.762 -0.136 0.000 1.351 595 H HN 0.047 nan 8.280 nan 0.000 0.483 596 Q N 0.128 119.796 119.800 -0.221 0.000 2.181 596 Q HA -0.198 4.142 4.340 -0.000 0.000 0.205 596 Q C 2.375 178.134 176.000 -0.402 0.000 0.980 596 Q CA 1.772 57.313 55.803 -0.437 0.000 0.862 596 Q CB -0.341 27.823 28.738 -0.956 0.000 0.905 596 Q HN 0.717 nan 8.270 nan 0.000 0.429 597 Q N 0.666 120.230 119.800 -0.393 0.000 1.969 597 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 597 Q C 1.827 177.712 176.000 -0.191 0.000 0.978 597 Q CA 1.157 56.793 55.803 -0.278 0.000 0.830 597 Q CB 0.109 28.737 28.738 -0.184 0.000 0.896 597 Q HN 0.198 nan 8.270 nan 0.000 0.431 598 K N 0.642 120.945 120.400 -0.162 0.000 2.113 598 K HA -0.212 4.107 4.320 -0.000 0.000 0.208 598 K C 1.807 178.293 176.600 -0.190 0.000 1.047 598 K CA 1.439 57.643 56.287 -0.138 0.000 0.928 598 K CB -0.183 32.236 32.500 -0.136 0.000 0.716 598 K HN 0.299 nan 8.250 nan 0.000 0.446 599 D N 1.145 121.376 120.400 -0.282 0.000 2.127 599 D HA -0.214 4.425 4.640 -0.000 0.000 0.190 599 D C 1.714 177.902 176.300 -0.187 0.000 1.000 599 D CA 1.213 55.056 54.000 -0.262 0.000 0.839 599 D CB -0.079 40.561 40.800 -0.267 0.000 0.955 599 D HN 0.150 nan 8.370 nan 0.000 0.446 600 L N 0.127 121.224 121.223 -0.210 0.000 2.109 600 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 600 L C 2.200 178.960 176.870 -0.184 0.000 1.086 600 L CA 1.203 55.908 54.840 -0.225 0.000 0.760 600 L CB -0.296 41.565 42.059 -0.330 0.000 0.910 600 L HN 0.049 nan 8.230 nan 0.000 0.437 601 E N 0.103 120.229 120.200 -0.122 0.000 2.070 601 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 601 E C 2.037 178.641 176.600 0.005 0.000 1.004 601 E CA 1.306 57.724 56.400 0.031 0.000 0.805 601 E CB -0.570 29.180 29.700 0.083 0.000 0.744 601 E HN 0.728 nan 8.360 nan 0.000 0.451 602 G N 1.670 110.444 108.800 -0.043 0.000 2.505 602 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 602 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 602 G C 1.566 176.445 174.900 -0.034 0.000 1.145 602 G CA 0.626 45.700 45.100 -0.043 0.000 0.761 602 G HN 0.096 nan 8.290 nan 0.000 0.571 603 L N 0.155 121.349 121.223 -0.049 0.000 1.982 603 L HA 0.047 4.387 4.340 -0.000 0.000 0.206 603 L C 3.427 180.290 176.870 -0.012 0.000 1.078 603 L CA 1.194 56.011 54.840 -0.039 0.000 0.749 603 L CB -0.632 41.391 42.059 -0.060 0.000 0.894 603 L HN 0.325 nan 8.230 nan 0.000 0.436 604 A N 0.601 123.418 122.820 -0.005 0.000 1.870 604 A HA -0.357 3.963 4.320 -0.000 0.000 0.219 604 A C 1.856 179.484 177.584 0.073 0.000 1.224 604 A CA 2.810 54.876 52.037 0.048 0.000 0.650 604 A CB -1.443 17.629 19.000 0.121 0.000 0.836 604 A HN 0.656 nan 8.150 nan 0.000 0.454 605 N N 0.240 118.994 118.700 0.090 0.000 2.036 605 N HA -0.138 4.602 4.740 -0.000 0.000 0.195 605 N C -0.969 174.578 175.510 0.061 0.000 1.037 605 N CA 1.840 54.942 53.050 0.086 0.000 0.855 605 N CB -1.011 37.520 38.487 0.074 0.000 1.033 605 N HN 0.425 nan 8.380 nan 0.000 0.423 606 P HA -0.167 nan 4.420 nan 0.000 0.216 606 P C 1.137 178.452 177.300 0.025 0.000 1.153 606 P CA 1.217 64.332 63.100 0.026 0.000 0.858 606 P CB -0.039 31.668 31.700 0.012 0.000 0.789 607 I N -0.162 120.421 120.570 0.021 0.000 2.133 607 I HA -0.179 3.990 4.170 -0.000 0.000 0.238 607 I C 2.412 178.535 176.117 0.009 0.000 1.074 607 I CA 1.477 62.781 61.300 0.007 0.000 1.342 607 I CB -1.568 36.430 38.000 -0.002 0.000 1.053 607 I HN -0.021 nan 8.210 nan 0.000 0.404 608 I N -1.315 119.276 120.570 0.037 0.000 2.830 608 I HA -0.029 4.141 4.170 -0.000 0.000 0.263 608 I C 2.341 178.541 176.117 0.138 0.000 1.230 608 I CA 0.949 62.279 61.300 0.049 0.000 1.480 608 I CB -0.978 37.093 38.000 0.118 0.000 1.095 608 I HN -0.091 nan 8.210 nan 0.000 0.455 609 S N 1.450 117.222 115.700 0.120 0.000 2.344 609 S HA -0.165 4.305 4.470 -0.000 0.000 0.217 609 S C 1.923 176.586 174.600 0.104 0.000 1.033 609 S CA 1.712 59.992 58.200 0.133 0.000 1.017 609 S CB -0.312 62.933 63.200 0.075 0.000 0.941 609 S HN 0.515 nan 8.310 nan 0.000 0.430 610 K N 0.595 121.023 120.400 0.047 0.000 2.089 610 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 610 K C 2.104 178.697 176.600 -0.011 0.000 1.048 610 K CA 1.391 57.688 56.287 0.018 0.000 0.926 610 K CB -0.455 32.045 32.500 -0.000 0.000 0.714 610 K HN 0.195 nan 8.250 nan 0.000 0.448 611 L N 0.273 121.461 121.223 -0.058 0.000 2.012 611 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 611 L C 0.727 177.440 176.870 -0.262 0.000 1.073 611 L CA 1.544 56.272 54.840 -0.185 0.000 0.748 611 L CB -0.306 41.578 42.059 -0.292 0.000 0.891 611 L HN 0.133 nan 8.230 nan 0.000 0.431 612 Y N 0.828 121.126 120.300 -0.003 0.000 2.990 612 Y HA 0.127 4.678 4.550 0.000 0.000 0.360 612 Y C 0.333 176.231 175.900 -0.004 0.000 1.130 612 Y CA -0.068 58.029 58.100 -0.004 0.000 2.047 612 Y CB -0.801 37.656 38.460 -0.005 0.000 2.189 612 Y HN 0.249 nan 8.280 nan 0.000 0.406 613 Q N 0.687 120.510 119.800 0.038 0.000 2.842 613 Q HA 0.274 4.614 4.340 -0.000 0.000 0.323 613 Q C 0.030 176.040 176.000 0.018 0.000 1.111 613 Q CA -0.397 55.425 55.803 0.032 0.000 1.047 613 Q CB 0.417 29.159 28.738 0.006 0.000 1.280 613 Q HN 0.364 nan 8.270 nan 0.000 0.475 614 S N 0.000 115.735 115.700 0.058 0.000 2.498 614 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 614 S CA 0.000 58.230 58.200 0.050 0.000 1.107 614 S CB 0.000 63.258 63.200 0.096 0.000 0.593 614 S HN 0.000 nan 8.310 nan 0.000 0.517