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_C 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 3.959 3.960 -0.001 0.000 0.244 533 G C 0.000 174.899 174.900 -0.001 0.000 0.946 533 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 534 L N 0.987 122.209 121.223 -0.001 0.000 2.648 534 L HA -0.176 4.164 4.340 -0.001 0.000 0.643 534 L C 0.521 177.351 176.870 -0.065 0.000 1.007 534 L CA -0.510 54.316 54.840 -0.023 0.000 1.346 534 L CB -0.716 41.331 42.059 -0.021 0.000 1.929 534 L HN 0.548 nan 8.230 nan 0.000 0.915 535 V N 5.949 125.794 119.914 -0.115 0.000 2.763 535 V HA 0.237 4.356 4.120 -0.001 0.000 0.306 535 V C -1.143 174.857 176.094 -0.157 0.000 1.059 535 V CA -0.250 61.917 62.300 -0.222 0.000 1.138 535 V CB 1.204 32.744 31.823 -0.471 0.000 0.940 535 V HN 0.574 nan 8.190 nan 0.000 0.489 536 P HA 0.380 nan 4.420 nan 0.000 0.289 536 P C 0.328 177.597 177.300 -0.051 0.000 1.300 536 P CA -0.880 62.174 63.100 -0.078 0.000 0.828 536 P CB 1.335 33.002 31.700 -0.055 0.000 1.235 537 R N 0.330 120.821 120.500 -0.015 0.000 2.080 537 R HA -0.120 4.219 4.340 -0.001 0.000 0.236 537 R C 2.296 178.645 176.300 0.081 0.000 1.137 537 R CA 2.522 58.648 56.100 0.044 0.000 0.943 537 R CB -1.606 28.714 30.300 0.034 0.000 0.846 537 R HN 0.630 nan 8.270 nan 0.000 0.431 538 G N 0.026 108.850 108.800 0.040 0.000 2.732 538 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.222 538 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.222 538 G C 1.489 176.432 174.900 0.072 0.000 1.203 538 G CA 1.591 46.718 45.100 0.045 0.000 0.780 538 G HN 0.489 nan 8.290 nan 0.000 0.621 539 S N 0.027 115.754 115.700 0.044 0.000 2.359 539 S HA -0.196 4.273 4.470 -0.001 0.000 0.224 539 S C 1.979 176.717 174.600 0.231 0.000 1.035 539 S CA 1.649 59.897 58.200 0.080 0.000 1.018 539 S CB -0.570 62.533 63.200 -0.162 0.000 0.876 539 S HN 0.692 nan 8.310 nan 0.000 0.448 540 H N 1.550 120.676 119.070 0.093 0.000 2.390 540 H HA 0.002 4.558 4.556 -0.000 0.000 0.298 540 H C 1.924 177.359 175.328 0.179 0.000 1.106 540 H CA 1.876 58.047 56.048 0.205 0.000 1.297 540 H CB -0.301 29.516 29.762 0.091 0.000 1.375 540 H HN 0.356 nan 8.280 nan 0.000 0.509 541 M N -1.186 118.451 119.600 0.061 0.000 2.200 541 M HA 0.000 4.480 4.480 -0.001 0.000 0.265 541 M C 2.672 178.990 176.300 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 0.039 0.000 1.379 541 M HN 0.425 nan 8.290 nan 0.000 0.420 542 G N 0.803 109.662 108.800 0.098 0.000 2.446 542 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 542 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 542 G C 1.416 176.425 174.900 0.182 0.000 1.168 542 G CA 0.750 45.932 45.100 0.137 0.000 0.771 542 G HN 0.243 nan 8.290 nan 0.000 0.551 543 L N 0.610 121.958 121.223 0.208 0.000 1.988 543 L HA 0.091 4.430 4.340 -0.001 0.000 0.207 543 L C 2.643 179.579 176.870 0.110 0.000 1.071 543 L CA 2.339 57.284 54.840 0.175 0.000 0.744 543 L CB -1.045 41.093 42.059 0.131 0.000 0.893 543 L HN 0.434 nan 8.230 nan 0.000 0.433 544 E N -1.229 118.975 120.200 0.007 0.000 2.136 544 E HA -0.336 4.013 4.350 -0.001 0.000 0.208 544 E C 2.264 178.926 176.600 0.103 0.000 1.035 544 E CA 1.889 58.284 56.400 -0.009 0.000 0.838 544 E CB -0.198 29.418 29.700 -0.139 0.000 0.748 544 E HN 0.533 nan 8.360 nan 0.000 0.459 545 S N -0.912 114.855 115.700 0.111 0.000 2.343 545 S HA -0.209 4.260 4.470 -0.001 0.000 0.219 545 S C 1.834 176.605 174.600 0.285 0.000 1.033 545 S CA 1.280 59.586 58.200 0.176 0.000 1.014 545 S CB -0.662 62.610 63.200 0.120 0.000 0.915 545 S HN 0.499 nan 8.310 nan 0.000 0.435 546 Y N 2.689 123.045 120.300 0.094 0.000 1.977 546 Y HA -0.290 4.258 4.550 -0.003 0.000 0.264 546 Y C 2.712 178.659 175.900 0.078 0.000 1.167 546 Y CA 1.544 59.689 58.100 0.074 0.000 1.102 546 Y CB -1.597 36.892 38.460 0.048 0.000 0.948 546 Y HN 0.340 nan 8.280 nan 0.000 0.489 547 A N -0.039 122.873 122.820 0.154 0.000 1.915 547 A HA -0.323 3.996 4.320 -0.001 0.000 0.220 547 A C 2.316 179.978 177.584 0.129 0.000 1.198 547 A CA 2.152 54.207 52.037 0.029 0.000 0.647 547 A CB -1.787 17.225 19.000 0.021 0.000 0.825 547 A HN 0.602 nan 8.150 nan 0.000 0.456 548 F N 1.217 121.199 119.950 0.053 0.000 2.134 548 F HA -0.165 4.362 4.527 0.001 0.000 0.299 548 F C 2.169 178.004 175.800 0.059 0.000 1.097 548 F CA 1.991 60.019 58.000 0.046 0.000 1.264 548 F CB -0.233 38.793 39.000 0.043 0.000 1.001 548 F HN 0.254 nan 8.300 nan 0.000 0.479 549 N N 0.466 119.223 118.700 0.095 0.000 2.173 549 N HA -0.092 4.647 4.740 -0.001 0.000 0.184 549 N C 2.139 177.644 175.510 -0.009 0.000 1.025 549 N CA 1.237 54.292 53.050 0.009 0.000 0.852 549 N CB -0.503 38.068 38.487 0.140 0.000 0.998 549 N HN 0.321 nan 8.380 nan 0.000 0.427 550 L N 1.780 123.058 121.223 0.092 0.000 2.034 550 L HA -0.279 4.060 4.340 -0.001 0.000 0.217 550 L C 2.418 179.263 176.870 -0.042 0.000 1.077 550 L CA 1.657 56.533 54.840 0.061 0.000 0.769 550 L CB -0.401 41.698 42.059 0.067 0.000 0.890 550 L HN 0.180 nan 8.230 nan 0.000 0.435 551 K N -0.823 119.513 120.400 -0.106 0.000 1.991 551 K HA -0.232 4.088 4.320 -0.001 0.000 0.212 551 K C 2.175 178.661 176.600 -0.191 0.000 1.049 551 K CA 1.513 57.705 56.287 -0.159 0.000 0.932 551 K CB -0.229 32.149 32.500 -0.203 0.000 0.717 551 K HN 0.271 nan 8.250 nan 0.000 0.441 552 Q N 0.271 119.890 119.800 -0.302 0.000 2.133 552 Q HA -0.170 4.169 4.340 -0.001 0.000 0.208 552 Q C 2.214 178.142 176.000 -0.119 0.000 0.991 552 Q CA 1.921 57.582 55.803 -0.238 0.000 0.867 552 Q CB -0.969 27.618 28.738 -0.251 0.000 0.911 552 Q HN 0.380 nan 8.270 nan 0.000 0.417 553 T N 1.855 116.358 114.554 -0.084 0.000 2.643 553 T HA -0.121 4.229 4.350 -0.001 0.000 0.264 553 T C 1.873 176.536 174.700 -0.062 0.000 1.045 553 T CA 1.069 63.141 62.100 -0.047 0.000 1.155 553 T CB -0.234 68.627 68.868 -0.012 0.000 0.863 553 T HN 0.083 nan 8.240 nan 0.000 0.420 554 I N 2.288 122.820 120.570 -0.064 0.000 2.236 554 I HA -0.165 4.004 4.170 -0.001 0.000 0.249 554 I C 2.271 178.351 176.117 -0.062 0.000 1.102 554 I CA 1.489 62.751 61.300 -0.064 0.000 1.365 554 I CB -0.960 37.006 38.000 -0.058 0.000 1.051 554 I HN 0.562 nan 8.210 nan 0.000 0.420 555 E N -0.163 119.997 120.200 -0.067 0.000 2.476 555 E HA 0.022 4.371 4.350 -0.001 0.000 0.196 555 E C 0.161 176.731 176.600 -0.049 0.000 1.029 555 E CA -0.245 56.121 56.400 -0.057 0.000 0.896 555 E CB -0.437 29.228 29.700 -0.059 0.000 1.012 555 E HN 0.411 nan 8.360 nan 0.000 0.475 556 D N 2.089 122.458 120.400 -0.050 0.000 2.346 556 D HA -0.046 4.593 4.640 -0.001 0.000 0.260 556 D C 1.134 177.414 176.300 -0.033 0.000 1.252 556 D CA -0.060 53.918 54.000 -0.038 0.000 0.895 556 D CB 0.820 41.600 40.800 -0.033 0.000 1.097 556 D HN -0.118 nan 8.370 nan 0.000 0.489 557 E N 3.323 123.508 120.200 -0.025 0.000 2.200 557 E HA -0.358 3.991 4.350 -0.001 0.000 0.211 557 E C 1.900 178.486 176.600 -0.023 0.000 1.048 557 E CA 2.114 58.501 56.400 -0.021 0.000 0.851 557 E CB -0.347 29.345 29.700 -0.014 0.000 0.747 557 E HN 0.706 nan 8.360 nan 0.000 0.462 558 K N 0.447 120.834 120.400 -0.021 0.000 2.442 558 K HA -0.008 4.312 4.320 -0.001 0.000 0.198 558 K C 2.099 178.678 176.600 -0.036 0.000 1.042 558 K CA 1.147 57.422 56.287 -0.021 0.000 0.958 558 K CB -0.122 32.371 32.500 -0.011 0.000 0.766 558 K HN 0.158 nan 8.250 nan 0.000 0.474 559 L N -2.305 118.889 121.223 -0.048 0.000 2.746 559 L HA 0.138 4.478 4.340 -0.001 0.000 0.230 559 L C 2.141 178.970 176.870 -0.068 0.000 1.034 559 L CA -0.070 54.725 54.840 -0.074 0.000 0.922 559 L CB 0.248 42.246 42.059 -0.102 0.000 1.496 559 L HN 0.131 nan 8.230 nan 0.000 0.498 560 K N 0.847 121.214 120.400 -0.056 0.000 2.450 560 K HA -0.348 3.971 4.320 -0.001 0.000 0.211 560 K C 0.951 177.525 176.600 -0.044 0.000 0.957 560 K CA 2.630 58.889 56.287 -0.047 0.000 0.914 560 K CB -0.177 32.301 32.500 -0.036 0.000 1.105 560 K HN 0.310 nan 8.250 nan 0.000 0.505 561 D N -0.805 119.570 120.400 -0.041 0.000 2.354 561 D HA 0.010 4.650 4.640 -0.001 0.000 0.209 561 D C 0.640 176.916 176.300 -0.040 0.000 1.015 561 D CA 0.689 54.668 54.000 -0.035 0.000 0.867 561 D CB 0.265 41.048 40.800 -0.028 0.000 0.933 561 D HN 0.227 nan 8.370 nan 0.000 0.520 562 K N 0.370 120.738 120.400 -0.053 0.000 2.520 562 K HA 0.203 4.522 4.320 -0.001 0.000 0.205 562 K C -0.041 176.521 176.600 -0.063 0.000 1.035 562 K CA -0.020 56.233 56.287 -0.058 0.000 1.188 562 K CB 1.204 33.660 32.500 -0.074 0.000 0.894 562 K HN 0.057 nan 8.250 nan 0.000 0.497 563 I N 1.250 121.788 120.570 -0.055 0.000 2.586 563 I HA 0.066 4.236 4.170 -0.001 0.000 0.288 563 I C -0.695 175.398 176.117 -0.040 0.000 1.147 563 I CA -0.412 60.856 61.300 -0.053 0.000 1.047 563 I CB 1.970 39.931 38.000 -0.065 0.000 1.244 563 I HN 0.025 nan 8.210 nan 0.000 0.429 564 S N 8.722 124.402 115.700 -0.033 0.000 2.533 564 S HA 0.321 4.791 4.470 -0.001 0.000 0.282 564 S C -1.627 172.957 174.600 -0.026 0.000 1.304 564 S CA -0.812 57.372 58.200 -0.027 0.000 1.063 564 S CB 0.823 64.009 63.200 -0.022 0.000 0.881 564 S HN 0.612 nan 8.310 nan 0.000 0.493 565 P HA -0.143 nan 4.420 nan 0.000 0.225 565 P C 1.145 178.432 177.300 -0.021 0.000 1.148 565 P CA 0.975 64.061 63.100 -0.023 0.000 0.779 565 P CB 0.165 31.853 31.700 -0.020 0.000 0.780 566 E N 1.052 121.240 120.200 -0.020 0.000 2.000 566 E HA -0.214 4.136 4.350 -0.001 0.000 0.199 566 E C 1.521 178.108 176.600 -0.022 0.000 1.011 566 E CA 1.590 57.979 56.400 -0.019 0.000 0.836 566 E CB -0.499 29.191 29.700 -0.017 0.000 0.778 566 E HN 0.032 nan 8.360 nan 0.000 0.462 567 D N 0.420 120.806 120.400 -0.023 0.000 2.172 567 D HA -0.218 4.422 4.640 -0.001 0.000 0.196 567 D C 1.874 178.156 176.300 -0.029 0.000 0.999 567 D CA 1.293 55.278 54.000 -0.025 0.000 0.856 567 D CB -0.286 40.498 40.800 -0.026 0.000 0.934 567 D HN 0.191 nan 8.370 nan 0.000 0.453 568 K N 0.899 121.282 120.400 -0.030 0.000 2.057 568 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 568 K C 2.030 178.612 176.600 -0.030 0.000 1.049 568 K CA 1.232 57.500 56.287 -0.032 0.000 0.931 568 K CB 0.069 32.549 32.500 -0.032 0.000 0.714 568 K HN -0.034 nan 8.250 nan 0.000 0.440 569 K N 0.696 121.080 120.400 -0.026 0.000 2.057 569 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 569 K C 1.715 178.299 176.600 -0.026 0.000 1.050 569 K CA 1.583 57.856 56.287 -0.023 0.000 0.935 569 K CB 0.076 32.565 32.500 -0.019 0.000 0.715 569 K HN 0.036 nan 8.250 nan 0.000 0.439 570 K N 0.228 120.612 120.400 -0.027 0.000 2.057 570 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 570 K C 2.103 178.680 176.600 -0.038 0.000 1.049 570 K CA 1.433 57.701 56.287 -0.030 0.000 0.931 570 K CB -0.182 32.300 32.500 -0.029 0.000 0.714 570 K HN 0.064 nan 8.250 nan 0.000 0.440 571 I N 1.626 122.173 120.570 -0.039 0.000 2.142 571 I HA -0.248 3.922 4.170 -0.001 0.000 0.240 571 I C 2.293 178.382 176.117 -0.046 0.000 1.078 571 I CA 1.533 62.805 61.300 -0.046 0.000 1.343 571 I CB -0.240 37.737 38.000 -0.039 0.000 1.046 571 I HN 0.105 nan 8.210 nan 0.000 0.405 572 E N 0.447 120.624 120.200 -0.038 0.000 2.085 572 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 572 E C 1.800 178.384 176.600 -0.027 0.000 0.994 572 E CA 1.541 57.921 56.400 -0.033 0.000 0.801 572 E CB -0.103 29.580 29.700 -0.028 0.000 0.743 572 E HN 0.440 nan 8.360 nan 0.000 0.453 573 D N -0.148 120.236 120.400 -0.027 0.000 2.084 573 D HA -0.127 4.512 4.640 -0.001 0.000 0.196 573 D C 1.800 178.083 176.300 -0.029 0.000 0.985 573 D CA 0.821 54.808 54.000 -0.022 0.000 0.826 573 D CB -0.110 40.678 40.800 -0.021 0.000 0.978 573 D HN 0.022 nan 8.370 nan 0.000 0.456 574 K N 0.612 120.984 120.400 -0.046 0.000 2.032 574 K HA -0.089 4.230 4.320 -0.001 0.000 0.209 574 K C 2.350 178.910 176.600 -0.067 0.000 1.048 574 K CA 0.411 56.659 56.287 -0.066 0.000 0.927 574 K CB -0.806 31.637 32.500 -0.094 0.000 0.712 574 K HN 0.206 nan 8.250 nan 0.000 0.441 575 C N 1.303 120.564 119.300 -0.065 0.000 2.418 575 C HA -0.142 4.317 4.460 -0.001 0.000 0.280 575 C C 2.358 177.343 174.990 -0.008 0.000 1.223 575 C CA 0.858 59.844 59.018 -0.053 0.000 1.736 575 C CB -0.820 26.890 27.740 -0.050 0.000 2.056 575 C HN 0.523 nan 8.230 nan 0.000 0.459 576 D N 0.269 120.670 120.400 0.002 0.000 2.157 576 D HA -0.159 4.481 4.640 -0.001 0.000 0.191 576 D C 2.048 178.371 176.300 0.038 0.000 1.004 576 D CA 1.436 55.451 54.000 0.025 0.000 0.854 576 D CB -0.551 40.260 40.800 0.017 0.000 0.936 576 D HN 0.631 nan 8.370 nan 0.000 0.446 577 E N -0.265 119.949 120.200 0.023 0.000 2.012 577 E HA -0.189 4.161 4.350 -0.001 0.000 0.197 577 E C 2.259 178.906 176.600 0.079 0.000 1.007 577 E CA 0.705 57.128 56.400 0.039 0.000 0.816 577 E CB -0.110 29.592 29.700 0.004 0.000 0.762 577 E HN 0.153 nan 8.360 nan 0.000 0.451 578 I N 0.897 121.491 120.570 0.040 0.000 2.163 578 I HA -0.282 3.888 4.170 -0.001 0.000 0.243 578 I C 2.324 178.547 176.117 0.178 0.000 1.085 578 I CA 1.241 62.588 61.300 0.077 0.000 1.347 578 I CB -0.517 37.463 38.000 -0.035 0.000 1.044 578 I HN 0.105 nan 8.210 nan 0.000 0.408 579 L N -0.124 121.166 121.223 0.111 0.000 2.043 579 L HA -0.294 4.045 4.340 -0.001 0.000 0.212 579 L C 2.556 179.508 176.870 0.137 0.000 1.075 579 L CA 1.685 56.596 54.840 0.118 0.000 0.752 579 L CB -0.780 41.338 42.059 0.098 0.000 0.891 579 L HN 0.206 nan 8.230 nan 0.000 0.432 580 K N -0.887 119.592 120.400 0.131 0.000 2.032 580 K HA -0.264 4.056 4.320 -0.001 0.000 0.209 580 K C 2.103 178.802 176.600 0.165 0.000 1.048 580 K CA 2.064 58.424 56.287 0.122 0.000 0.927 580 K CB -0.354 32.208 32.500 0.104 0.000 0.712 580 K HN 0.320 nan 8.250 nan 0.000 0.441 581 W N 1.728 123.049 121.300 0.034 0.000 2.332 581 W HA -0.224 4.435 4.660 -0.002 0.000 0.321 581 W C 1.730 178.305 176.519 0.093 0.000 1.219 581 W CA 1.566 58.939 57.345 0.046 0.000 1.277 581 W CB -0.613 28.862 29.460 0.025 0.000 1.161 581 W HN 0.006 nan 8.180 nan 0.000 0.476 582 L N 0.504 121.899 121.223 0.286 0.000 2.051 582 L HA -0.314 4.026 4.340 -0.001 0.000 0.214 582 L C 2.247 179.225 176.870 0.179 0.000 1.076 582 L CA 1.914 56.898 54.840 0.240 0.000 0.758 582 L CB -0.917 41.290 42.059 0.246 0.000 0.890 582 L HN 0.000 nan 8.230 nan 0.000 0.433 583 D N -1.069 119.389 120.400 0.096 0.000 2.117 583 D HA -0.176 4.464 4.640 -0.001 0.000 0.197 583 D C 2.285 178.559 176.300 -0.043 0.000 0.987 583 D CA 1.515 55.545 54.000 0.051 0.000 0.829 583 D CB -0.020 40.809 40.800 0.047 0.000 0.961 583 D HN 0.128 nan 8.370 nan 0.000 0.460 584 S N -0.680 114.956 115.700 -0.107 0.000 2.607 584 S HA 0.008 4.478 4.470 -0.001 0.000 0.224 584 S C 1.214 175.665 174.600 -0.249 0.000 0.969 584 S CA 0.454 58.564 58.200 -0.150 0.000 0.927 584 S CB 0.056 63.177 63.200 -0.132 0.000 0.772 584 S HN 0.126 nan 8.310 nan 0.000 0.533 585 N N 0.295 118.787 118.700 -0.345 0.000 2.249 585 N HA -0.010 4.729 4.740 -0.001 0.000 0.239 585 N C 0.499 175.749 175.510 -0.433 0.000 1.185 585 N CA 0.797 53.565 53.050 -0.470 0.000 0.825 585 N CB -0.079 37.837 38.487 -0.951 0.000 1.372 585 N HN 0.488 nan 8.380 nan 0.000 0.472 586 Q N 0.933 120.399 119.800 -0.558 0.000 2.195 586 Q HA -0.275 4.064 4.340 -0.001 0.000 0.214 586 Q C -0.471 175.218 176.000 -0.518 0.000 0.868 586 Q CA 2.243 57.466 55.803 -0.967 0.000 1.301 586 Q CB -2.104 26.239 28.738 -0.658 0.000 1.954 586 Q HN 0.456 nan 8.270 nan 0.000 0.571 587 T N -3.204 111.166 114.554 -0.307 0.000 3.265 587 T HA 0.468 4.818 4.350 -0.001 0.000 0.263 587 T C 0.556 175.216 174.700 -0.067 0.000 0.862 587 T CA 0.179 62.179 62.100 -0.166 0.000 0.900 587 T CB -0.358 68.425 68.868 -0.141 0.000 1.260 587 T HN 0.670 nan 8.240 nan 0.000 0.547 588 A N 2.333 125.122 122.820 -0.052 0.000 2.598 588 A HA 0.259 4.579 4.320 -0.001 0.000 0.239 588 A C 0.484 178.171 177.584 0.171 0.000 1.032 588 A CA 0.189 52.265 52.037 0.066 0.000 0.760 588 A CB -0.398 18.663 19.000 0.103 0.000 0.946 588 A HN 0.529 nan 8.150 nan 0.000 0.512 589 E N 1.258 121.529 120.200 0.117 0.000 2.892 589 E HA -0.161 4.189 4.350 -0.001 0.000 0.273 589 E C 1.422 178.125 176.600 0.171 0.000 0.921 589 E CA 1.284 57.746 56.400 0.104 0.000 0.968 589 E CB 0.457 30.206 29.700 0.082 0.000 0.941 589 E HN 0.691 nan 8.360 nan 0.000 0.492 590 K N 3.255 123.727 120.400 0.121 0.000 2.057 590 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 590 K C 0.678 177.412 176.600 0.223 0.000 1.050 590 K CA 1.559 57.949 56.287 0.171 0.000 0.935 590 K CB -0.056 32.474 32.500 0.051 0.000 0.715 590 K HN 0.476 nan 8.250 nan 0.000 0.439 591 E N 1.446 121.731 120.200 0.143 0.000 3.109 591 E HA -0.180 4.169 4.350 -0.001 0.000 0.221 591 E C -0.037 176.641 176.600 0.131 0.000 1.409 591 E CA 1.120 57.591 56.400 0.119 0.000 1.234 591 E CB -0.204 29.544 29.700 0.080 0.000 1.197 591 E HN 0.709 nan 8.360 nan 0.000 0.451 592 E N -3.072 117.236 120.200 0.180 0.000 1.232 592 E HA -0.161 4.189 4.350 -0.001 0.000 0.212 592 E C 1.047 177.738 176.600 0.152 0.000 1.047 592 E CA -0.009 56.480 56.400 0.148 0.000 1.026 592 E CB -1.392 28.368 29.700 0.100 0.000 4.760 592 E HN 0.138 nan 8.360 nan 0.000 0.657 593 F N 2.528 122.555 119.950 0.128 0.000 2.115 593 F HA -0.151 4.376 4.527 -0.001 0.000 0.300 593 F C 1.882 177.712 175.800 0.050 0.000 1.092 593 F CA 2.592 60.692 58.000 0.166 0.000 1.245 593 F CB 0.023 39.203 39.000 0.300 0.000 0.995 593 F HN 0.135 nan 8.300 nan 0.000 0.481 594 E N -0.743 119.634 120.200 0.295 0.000 2.058 594 E HA -0.333 4.016 4.350 -0.001 0.000 0.194 594 E C 2.024 178.606 176.600 -0.030 0.000 0.997 594 E CA 1.704 58.183 56.400 0.131 0.000 0.801 594 E CB -0.483 29.324 29.700 0.178 0.000 0.746 594 E HN 0.701 nan 8.360 nan 0.000 0.450 595 H N 0.504 119.517 119.070 -0.094 0.000 2.267 595 H HA -0.220 4.335 4.556 -0.001 0.000 0.291 595 H C 2.155 177.331 175.328 -0.253 0.000 1.094 595 H CA 2.159 58.119 56.048 -0.146 0.000 1.227 595 H CB 0.153 29.831 29.762 -0.139 0.000 1.351 595 H HN 0.043 nan 8.280 nan 0.000 0.483 596 Q N 0.148 119.823 119.800 -0.208 0.000 2.181 596 Q HA -0.199 4.141 4.340 -0.001 0.000 0.205 596 Q C 2.371 178.138 176.000 -0.389 0.000 0.980 596 Q CA 1.769 57.320 55.803 -0.420 0.000 0.862 596 Q CB -0.340 27.840 28.738 -0.931 0.000 0.905 596 Q HN 0.715 nan 8.270 nan 0.000 0.429 597 Q N 0.675 120.244 119.800 -0.384 0.000 1.969 597 Q HA -0.126 4.213 4.340 -0.001 0.000 0.198 597 Q C 1.849 177.735 176.000 -0.190 0.000 0.978 597 Q CA 1.152 56.791 55.803 -0.273 0.000 0.830 597 Q CB 0.107 28.736 28.738 -0.183 0.000 0.896 597 Q HN 0.198 nan 8.270 nan 0.000 0.431 598 K N 0.647 120.951 120.400 -0.160 0.000 2.113 598 K HA -0.219 4.101 4.320 -0.001 0.000 0.208 598 K C 1.831 178.317 176.600 -0.190 0.000 1.047 598 K CA 1.484 57.688 56.287 -0.138 0.000 0.928 598 K CB -0.209 32.210 32.500 -0.136 0.000 0.716 598 K HN 0.302 nan 8.250 nan 0.000 0.446 599 D N 1.126 121.356 120.400 -0.283 0.000 2.127 599 D HA -0.217 4.422 4.640 -0.001 0.000 0.190 599 D C 1.718 177.905 176.300 -0.188 0.000 1.000 599 D CA 1.244 55.085 54.000 -0.265 0.000 0.839 599 D CB -0.087 40.555 40.800 -0.265 0.000 0.955 599 D HN 0.158 nan 8.370 nan 0.000 0.446 600 L N 0.087 121.184 121.223 -0.210 0.000 2.109 600 L HA -0.070 4.270 4.340 -0.001 0.000 0.207 600 L C 2.201 178.959 176.870 -0.187 0.000 1.086 600 L CA 1.170 55.875 54.840 -0.224 0.000 0.760 600 L CB -0.290 41.573 42.059 -0.327 0.000 0.910 600 L HN 0.044 nan 8.230 nan 0.000 0.437 601 E N 0.113 120.236 120.200 -0.129 0.000 2.070 601 E HA -0.241 4.109 4.350 -0.001 0.000 0.197 601 E C 2.035 178.637 176.600 0.002 0.000 1.004 601 E CA 1.299 57.712 56.400 0.022 0.000 0.805 601 E CB -0.551 29.196 29.700 0.079 0.000 0.744 601 E HN 0.726 nan 8.360 nan 0.000 0.451 602 G N 1.594 110.367 108.800 -0.045 0.000 2.469 602 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.220 602 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.220 602 G C 1.553 176.432 174.900 -0.035 0.000 1.136 602 G CA 0.549 45.623 45.100 -0.043 0.000 0.759 602 G HN 0.096 nan 8.290 nan 0.000 0.562 603 L N 0.104 121.297 121.223 -0.050 0.000 1.982 603 L HA 0.070 4.410 4.340 -0.001 0.000 0.206 603 L C 3.406 180.269 176.870 -0.012 0.000 1.078 603 L CA 1.165 55.981 54.840 -0.040 0.000 0.749 603 L CB -0.629 41.394 42.059 -0.061 0.000 0.894 603 L HN 0.320 nan 8.230 nan 0.000 0.436 604 A N 0.658 123.475 122.820 -0.006 0.000 1.863 604 A HA -0.360 3.959 4.320 -0.001 0.000 0.218 604 A C 1.846 179.474 177.584 0.073 0.000 1.233 604 A CA 2.817 54.884 52.037 0.049 0.000 0.655 604 A CB -1.472 17.602 19.000 0.124 0.000 0.839 604 A HN 0.664 nan 8.150 nan 0.000 0.454 605 N N 0.256 119.010 118.700 0.092 0.000 2.036 605 N HA -0.143 4.597 4.740 -0.001 0.000 0.195 605 N C -0.977 174.570 175.510 0.062 0.000 1.037 605 N CA 1.806 54.909 53.050 0.088 0.000 0.855 605 N CB -1.028 37.505 38.487 0.076 0.000 1.033 605 N HN 0.426 nan 8.380 nan 0.000 0.423 606 P HA -0.159 nan 4.420 nan 0.000 0.216 606 P C 1.149 178.464 177.300 0.025 0.000 1.150 606 P CA 1.194 64.310 63.100 0.027 0.000 0.843 606 P CB -0.039 31.668 31.700 0.012 0.000 0.787 607 I N -0.094 120.488 120.570 0.021 0.000 2.133 607 I HA -0.182 3.988 4.170 -0.001 0.000 0.238 607 I C 2.434 178.556 176.117 0.009 0.000 1.074 607 I CA 1.460 62.764 61.300 0.007 0.000 1.342 607 I CB -1.603 36.395 38.000 -0.002 0.000 1.053 607 I HN -0.022 nan 8.210 nan 0.000 0.404 608 I N -1.128 119.465 120.570 0.037 0.000 2.830 608 I HA -0.057 4.112 4.170 -0.001 0.000 0.263 608 I C 2.373 178.574 176.117 0.139 0.000 1.230 608 I CA 1.023 62.353 61.300 0.051 0.000 1.480 608 I CB -1.039 37.033 38.000 0.119 0.000 1.095 608 I HN -0.082 nan 8.210 nan 0.000 0.455 609 S N 1.418 117.192 115.700 0.123 0.000 2.344 609 S HA -0.181 4.289 4.470 -0.001 0.000 0.217 609 S C 1.932 176.596 174.600 0.106 0.000 1.033 609 S CA 1.795 60.075 58.200 0.134 0.000 1.017 609 S CB -0.336 62.909 63.200 0.076 0.000 0.941 609 S HN 0.521 nan 8.310 nan 0.000 0.430 610 K N 0.566 120.994 120.400 0.048 0.000 2.089 610 K HA -0.169 4.150 4.320 -0.001 0.000 0.210 610 K C 2.100 178.694 176.600 -0.011 0.000 1.048 610 K CA 1.333 57.631 56.287 0.018 0.000 0.926 610 K CB -0.433 32.067 32.500 0.000 0.000 0.714 610 K HN 0.196 nan 8.250 nan 0.000 0.448 611 L N 0.261 121.450 121.223 -0.058 0.000 2.012 611 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 611 L C 0.704 177.416 176.870 -0.263 0.000 1.073 611 L CA 1.541 56.269 54.840 -0.186 0.000 0.748 611 L CB -0.310 41.573 42.059 -0.294 0.000 0.891 611 L HN 0.129 nan 8.230 nan 0.000 0.431 612 Y N 0.884 121.183 120.300 -0.003 0.000 2.790 612 Y HA 0.124 4.674 4.550 -0.000 0.000 0.348 612 Y C 0.311 176.209 175.900 -0.004 0.000 1.183 612 Y CA -0.066 58.032 58.100 -0.004 0.000 2.002 612 Y CB -0.827 37.630 38.460 -0.004 0.000 2.086 612 Y HN 0.252 nan 8.280 nan 0.000 0.412 613 Q N 0.726 120.551 119.800 0.041 0.000 2.842 613 Q HA 0.275 4.614 4.340 -0.001 0.000 0.323 613 Q C 0.028 176.039 176.000 0.018 0.000 1.111 613 Q CA -0.407 55.416 55.803 0.033 0.000 1.047 613 Q CB 0.440 29.182 28.738 0.007 0.000 1.280 613 Q HN 0.369 nan 8.270 nan 0.000 0.475 614 S N 0.000 115.736 115.700 0.059 0.000 2.498 614 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 614 S CA 0.000 58.230 58.200 0.051 0.000 1.107 614 S CB 0.000 63.258 63.200 0.097 0.000 0.593 614 S HN 0.000 nan 8.310 nan 0.000 0.517