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_F 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 3.958 3.960 -0.003 0.000 0.244 533 G C 0.000 174.900 174.900 -0.000 0.000 0.946 533 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 534 L N 1.044 122.267 121.223 0.000 0.000 2.492 534 L HA -0.175 4.163 4.340 -0.003 0.000 0.668 534 L C 0.545 177.377 176.870 -0.064 0.000 1.022 534 L CA -0.527 54.300 54.840 -0.022 0.000 1.371 534 L CB -0.758 41.288 42.059 -0.021 0.000 2.041 534 L HN 0.551 nan 8.230 nan 0.000 0.953 535 V N 5.762 125.609 119.914 -0.112 0.000 2.763 535 V HA 0.204 4.322 4.120 -0.003 0.000 0.306 535 V C -1.123 174.879 176.094 -0.154 0.000 1.059 535 V CA -0.207 61.963 62.300 -0.217 0.000 1.138 535 V CB 1.139 32.685 31.823 -0.462 0.000 0.940 535 V HN 0.569 nan 8.190 nan 0.000 0.489 536 P HA 0.374 nan 4.420 nan 0.000 0.289 536 P C 0.330 177.600 177.300 -0.051 0.000 1.300 536 P CA -0.874 62.179 63.100 -0.078 0.000 0.828 536 P CB 1.334 33.001 31.700 -0.055 0.000 1.235 537 R N 0.322 120.813 120.500 -0.015 0.000 2.080 537 R HA -0.116 4.222 4.340 -0.003 0.000 0.236 537 R C 2.303 178.650 176.300 0.078 0.000 1.137 537 R CA 2.508 58.633 56.100 0.042 0.000 0.943 537 R CB -1.613 28.706 30.300 0.032 0.000 0.846 537 R HN 0.626 nan 8.270 nan 0.000 0.431 538 G N 0.061 108.884 108.800 0.038 0.000 2.732 538 G HA2 -0.404 3.554 3.960 -0.003 0.000 0.222 538 G HA3 -0.404 3.554 3.960 -0.003 0.000 0.222 538 G C 1.491 176.434 174.900 0.071 0.000 1.203 538 G CA 1.599 46.726 45.100 0.044 0.000 0.780 538 G HN 0.490 nan 8.290 nan 0.000 0.621 539 S N 0.059 115.784 115.700 0.041 0.000 2.359 539 S HA -0.206 4.263 4.470 -0.003 0.000 0.224 539 S C 1.977 176.711 174.600 0.224 0.000 1.035 539 S CA 1.670 59.915 58.200 0.075 0.000 1.018 539 S CB -0.596 62.507 63.200 -0.162 0.000 0.876 539 S HN 0.694 nan 8.310 nan 0.000 0.448 540 H N 1.572 120.694 119.070 0.086 0.000 2.390 540 H HA -0.022 4.532 4.556 -0.003 0.000 0.298 540 H C 1.914 177.350 175.328 0.179 0.000 1.106 540 H CA 1.939 58.108 56.048 0.202 0.000 1.297 540 H CB -0.312 29.504 29.762 0.090 0.000 1.375 540 H HN 0.363 nan 8.280 nan 0.000 0.509 541 M N -1.194 118.444 119.600 0.064 0.000 2.200 541 M HA 0.014 4.492 4.480 -0.003 0.000 0.265 541 M C 2.668 178.987 176.300 0.032 0.000 1.066 541 M CA 1.199 56.496 55.300 -0.004 0.000 1.127 541 M CB -0.090 32.533 32.600 0.039 0.000 1.379 541 M HN 0.419 nan 8.290 nan 0.000 0.420 542 G N 0.837 109.697 108.800 0.099 0.000 2.446 542 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.217 542 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.217 542 G C 1.415 176.424 174.900 0.181 0.000 1.168 542 G CA 0.741 45.923 45.100 0.137 0.000 0.771 542 G HN 0.249 nan 8.290 nan 0.000 0.551 543 L N 0.609 121.957 121.223 0.208 0.000 2.007 543 L HA 0.103 4.441 4.340 -0.003 0.000 0.205 543 L C 2.635 179.572 176.870 0.111 0.000 1.073 543 L CA 2.306 57.253 54.840 0.179 0.000 0.744 543 L CB -1.024 41.123 42.059 0.146 0.000 0.898 543 L HN 0.435 nan 8.230 nan 0.000 0.435 544 E N -1.213 118.992 120.200 0.008 0.000 2.108 544 E HA -0.335 4.013 4.350 -0.003 0.000 0.203 544 E C 2.267 178.929 176.600 0.104 0.000 1.022 544 E CA 1.909 58.304 56.400 -0.009 0.000 0.823 544 E CB -0.208 29.407 29.700 -0.142 0.000 0.744 544 E HN 0.530 nan 8.360 nan 0.000 0.456 545 S N -0.913 114.854 115.700 0.111 0.000 2.343 545 S HA -0.215 4.253 4.470 -0.003 0.000 0.219 545 S C 1.824 176.597 174.600 0.288 0.000 1.033 545 S CA 1.322 59.629 58.200 0.178 0.000 1.014 545 S CB -0.673 62.599 63.200 0.120 0.000 0.915 545 S HN 0.500 nan 8.310 nan 0.000 0.435 546 Y N 2.683 123.041 120.300 0.095 0.000 1.977 546 Y HA -0.298 4.251 4.550 -0.002 0.000 0.264 546 Y C 2.706 178.653 175.900 0.078 0.000 1.167 546 Y CA 1.560 59.705 58.100 0.075 0.000 1.102 546 Y CB -1.607 36.883 38.460 0.050 0.000 0.948 546 Y HN 0.339 nan 8.280 nan 0.000 0.489 547 A N -0.014 122.897 122.820 0.151 0.000 1.896 547 A HA -0.329 3.989 4.320 -0.003 0.000 0.220 547 A C 2.318 179.978 177.584 0.127 0.000 1.206 547 A CA 2.201 54.254 52.037 0.026 0.000 0.647 547 A CB -1.807 17.208 19.000 0.024 0.000 0.828 547 A HN 0.608 nan 8.150 nan 0.000 0.455 548 F N 1.176 121.158 119.950 0.053 0.000 2.171 548 F HA -0.160 4.366 4.527 -0.002 0.000 0.300 548 F C 2.161 177.996 175.800 0.058 0.000 1.090 548 F CA 1.978 60.005 58.000 0.045 0.000 1.293 548 F CB -0.220 38.805 39.000 0.043 0.000 1.013 548 F HN 0.256 nan 8.300 nan 0.000 0.486 549 N N 0.433 119.189 118.700 0.093 0.000 2.173 549 N HA -0.084 4.655 4.740 -0.003 0.000 0.184 549 N C 2.130 177.635 175.510 -0.009 0.000 1.025 549 N CA 1.195 54.249 53.050 0.007 0.000 0.852 549 N CB -0.470 38.102 38.487 0.141 0.000 0.998 549 N HN 0.319 nan 8.380 nan 0.000 0.427 550 L N 1.809 123.087 121.223 0.091 0.000 2.010 550 L HA -0.281 4.057 4.340 -0.003 0.000 0.219 550 L C 2.423 179.266 176.870 -0.045 0.000 1.077 550 L CA 1.669 56.544 54.840 0.058 0.000 0.773 550 L CB -0.418 41.679 42.059 0.063 0.000 0.892 550 L HN 0.176 nan 8.230 nan 0.000 0.436 551 K N -0.802 119.534 120.400 -0.107 0.000 1.987 551 K HA -0.239 4.079 4.320 -0.003 0.000 0.216 551 K C 2.165 178.650 176.600 -0.191 0.000 1.051 551 K CA 1.576 57.768 56.287 -0.158 0.000 0.942 551 K CB -0.254 32.124 32.500 -0.202 0.000 0.722 551 K HN 0.271 nan 8.250 nan 0.000 0.444 552 Q N 0.277 119.895 119.800 -0.305 0.000 2.133 552 Q HA -0.178 4.160 4.340 -0.003 0.000 0.208 552 Q C 2.214 178.141 176.000 -0.121 0.000 0.991 552 Q CA 1.989 57.648 55.803 -0.240 0.000 0.867 552 Q CB -1.021 27.564 28.738 -0.254 0.000 0.911 552 Q HN 0.392 nan 8.270 nan 0.000 0.417 553 T N 1.820 116.322 114.554 -0.086 0.000 2.622 553 T HA -0.121 4.227 4.350 -0.003 0.000 0.266 553 T C 1.874 176.537 174.700 -0.062 0.000 1.047 553 T CA 1.088 63.159 62.100 -0.048 0.000 1.159 553 T CB -0.232 68.628 68.868 -0.013 0.000 0.863 553 T HN 0.084 nan 8.240 nan 0.000 0.422 554 I N 2.297 122.828 120.570 -0.064 0.000 2.236 554 I HA -0.160 4.009 4.170 -0.003 0.000 0.249 554 I C 2.268 178.348 176.117 -0.062 0.000 1.102 554 I CA 1.473 62.735 61.300 -0.064 0.000 1.365 554 I CB -0.962 37.003 38.000 -0.058 0.000 1.051 554 I HN 0.562 nan 8.210 nan 0.000 0.420 555 E N -0.152 120.008 120.200 -0.067 0.000 2.501 555 E HA 0.025 4.373 4.350 -0.003 0.000 0.201 555 E C 0.149 176.719 176.600 -0.050 0.000 1.016 555 E CA -0.250 56.116 56.400 -0.057 0.000 0.920 555 E CB -0.433 29.231 29.700 -0.059 0.000 1.023 555 E HN 0.404 nan 8.360 nan 0.000 0.474 556 D N 2.102 122.471 120.400 -0.050 0.000 2.346 556 D HA -0.048 4.591 4.640 -0.003 0.000 0.260 556 D C 1.138 177.418 176.300 -0.033 0.000 1.252 556 D CA -0.053 53.924 54.000 -0.038 0.000 0.895 556 D CB 0.815 41.595 40.800 -0.033 0.000 1.097 556 D HN -0.114 nan 8.370 nan 0.000 0.489 557 E N 3.330 123.515 120.200 -0.025 0.000 2.200 557 E HA -0.360 3.988 4.350 -0.003 0.000 0.211 557 E C 1.893 178.479 176.600 -0.023 0.000 1.048 557 E CA 2.139 58.526 56.400 -0.021 0.000 0.851 557 E CB -0.351 29.341 29.700 -0.014 0.000 0.747 557 E HN 0.706 nan 8.360 nan 0.000 0.462 558 K N 0.448 120.835 120.400 -0.021 0.000 2.515 558 K HA -0.005 4.313 4.320 -0.003 0.000 0.196 558 K C 2.094 178.672 176.600 -0.036 0.000 1.038 558 K CA 1.136 57.410 56.287 -0.021 0.000 0.967 558 K CB -0.127 32.366 32.500 -0.011 0.000 0.780 558 K HN 0.158 nan 8.250 nan 0.000 0.483 559 L N -2.291 118.903 121.223 -0.048 0.000 2.815 559 L HA 0.139 4.477 4.340 -0.003 0.000 0.241 559 L C 2.141 178.971 176.870 -0.068 0.000 1.047 559 L CA -0.081 54.715 54.840 -0.074 0.000 0.939 559 L CB 0.251 42.249 42.059 -0.101 0.000 1.490 559 L HN 0.129 nan 8.230 nan 0.000 0.510 560 K N 0.862 121.229 120.400 -0.056 0.000 2.450 560 K HA -0.345 3.973 4.320 -0.003 0.000 0.211 560 K C 0.922 177.495 176.600 -0.044 0.000 0.957 560 K CA 2.621 58.880 56.287 -0.047 0.000 0.914 560 K CB -0.175 32.304 32.500 -0.036 0.000 1.105 560 K HN 0.309 nan 8.250 nan 0.000 0.505 561 D N -0.785 119.590 120.400 -0.041 0.000 2.350 561 D HA 0.012 4.650 4.640 -0.003 0.000 0.213 561 D C 0.579 176.855 176.300 -0.040 0.000 1.031 561 D CA 0.675 54.654 54.000 -0.035 0.000 0.861 561 D CB 0.285 41.068 40.800 -0.028 0.000 0.926 561 D HN 0.224 nan 8.370 nan 0.000 0.520 562 K N 0.416 120.785 120.400 -0.053 0.000 2.577 562 K HA 0.211 4.529 4.320 -0.003 0.000 0.210 562 K C -0.073 176.489 176.600 -0.063 0.000 1.048 562 K CA -0.040 56.212 56.287 -0.058 0.000 1.188 562 K CB 1.226 33.682 32.500 -0.074 0.000 0.910 562 K HN 0.047 nan 8.250 nan 0.000 0.483 563 I N 1.235 121.772 120.570 -0.055 0.000 2.586 563 I HA 0.069 4.237 4.170 -0.003 0.000 0.288 563 I C -0.684 175.409 176.117 -0.040 0.000 1.147 563 I CA -0.401 60.868 61.300 -0.053 0.000 1.047 563 I CB 1.964 39.925 38.000 -0.065 0.000 1.244 563 I HN 0.039 nan 8.210 nan 0.000 0.429 564 S N 8.701 124.381 115.700 -0.034 0.000 2.549 564 S HA 0.329 4.797 4.470 -0.003 0.000 0.283 564 S C -1.646 172.939 174.600 -0.026 0.000 1.320 564 S CA -0.800 57.384 58.200 -0.027 0.000 1.058 564 S CB 0.825 64.011 63.200 -0.023 0.000 0.882 564 S HN 0.613 nan 8.310 nan 0.000 0.498 565 P HA -0.138 nan 4.420 nan 0.000 0.225 565 P C 1.164 178.451 177.300 -0.021 0.000 1.148 565 P CA 0.986 64.072 63.100 -0.023 0.000 0.779 565 P CB 0.156 31.845 31.700 -0.020 0.000 0.780 566 E N 1.014 121.202 120.200 -0.020 0.000 2.005 566 E HA -0.214 4.134 4.350 -0.003 0.000 0.198 566 E C 1.524 178.111 176.600 -0.022 0.000 1.010 566 E CA 1.587 57.976 56.400 -0.019 0.000 0.825 566 E CB -0.492 29.197 29.700 -0.017 0.000 0.769 566 E HN 0.035 nan 8.360 nan 0.000 0.456 567 D N 0.425 120.811 120.400 -0.023 0.000 2.172 567 D HA -0.213 4.425 4.640 -0.003 0.000 0.196 567 D C 1.878 178.161 176.300 -0.029 0.000 0.999 567 D CA 1.270 55.255 54.000 -0.026 0.000 0.856 567 D CB -0.281 40.504 40.800 -0.026 0.000 0.934 567 D HN 0.188 nan 8.370 nan 0.000 0.453 568 K N 0.903 121.285 120.400 -0.030 0.000 2.026 568 K HA -0.159 4.159 4.320 -0.003 0.000 0.208 568 K C 2.031 178.613 176.600 -0.031 0.000 1.048 568 K CA 1.256 57.523 56.287 -0.033 0.000 0.929 568 K CB 0.068 32.548 32.500 -0.032 0.000 0.713 568 K HN -0.035 nan 8.250 nan 0.000 0.439 569 K N 0.694 121.078 120.400 -0.026 0.000 2.057 569 K HA -0.163 4.155 4.320 -0.003 0.000 0.206 569 K C 1.719 178.304 176.600 -0.026 0.000 1.050 569 K CA 1.567 57.840 56.287 -0.024 0.000 0.935 569 K CB 0.073 32.561 32.500 -0.020 0.000 0.715 569 K HN 0.034 nan 8.250 nan 0.000 0.439 570 K N 0.283 120.667 120.400 -0.027 0.000 2.032 570 K HA -0.155 4.163 4.320 -0.003 0.000 0.209 570 K C 2.107 178.684 176.600 -0.038 0.000 1.048 570 K CA 1.545 57.813 56.287 -0.031 0.000 0.927 570 K CB -0.219 32.264 32.500 -0.030 0.000 0.712 570 K HN 0.065 nan 8.250 nan 0.000 0.441 571 I N 1.640 122.186 120.570 -0.039 0.000 2.163 571 I HA -0.255 3.913 4.170 -0.003 0.000 0.243 571 I C 2.303 178.391 176.117 -0.048 0.000 1.085 571 I CA 1.550 62.821 61.300 -0.047 0.000 1.347 571 I CB -0.263 37.713 38.000 -0.040 0.000 1.044 571 I HN 0.117 nan 8.210 nan 0.000 0.408 572 E N 0.391 120.568 120.200 -0.039 0.000 2.110 572 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 572 E C 1.803 178.386 176.600 -0.028 0.000 0.988 572 E CA 1.466 57.846 56.400 -0.034 0.000 0.804 572 E CB -0.095 29.588 29.700 -0.028 0.000 0.745 572 E HN 0.436 nan 8.360 nan 0.000 0.458 573 D N -0.146 120.238 120.400 -0.028 0.000 2.084 573 D HA -0.125 4.513 4.640 -0.003 0.000 0.196 573 D C 1.796 178.079 176.300 -0.029 0.000 0.985 573 D CA 0.825 54.812 54.000 -0.022 0.000 0.826 573 D CB -0.095 40.692 40.800 -0.021 0.000 0.978 573 D HN 0.018 nan 8.370 nan 0.000 0.456 574 K N 0.596 120.968 120.400 -0.047 0.000 2.032 574 K HA -0.090 4.228 4.320 -0.003 0.000 0.209 574 K C 2.351 178.910 176.600 -0.068 0.000 1.048 574 K CA 0.418 56.665 56.287 -0.067 0.000 0.927 574 K CB -0.812 31.631 32.500 -0.095 0.000 0.712 574 K HN 0.207 nan 8.250 nan 0.000 0.441 575 C N 1.287 120.548 119.300 -0.066 0.000 2.418 575 C HA -0.141 4.318 4.460 -0.003 0.000 0.280 575 C C 2.361 177.345 174.990 -0.010 0.000 1.223 575 C CA 0.839 59.824 59.018 -0.055 0.000 1.736 575 C CB -0.815 26.895 27.740 -0.051 0.000 2.056 575 C HN 0.522 nan 8.230 nan 0.000 0.459 576 D N 0.279 120.679 120.400 0.000 0.000 2.157 576 D HA -0.160 4.478 4.640 -0.003 0.000 0.191 576 D C 2.049 178.372 176.300 0.037 0.000 1.004 576 D CA 1.448 55.462 54.000 0.024 0.000 0.854 576 D CB -0.548 40.261 40.800 0.016 0.000 0.936 576 D HN 0.630 nan 8.370 nan 0.000 0.446 577 E N -0.275 119.939 120.200 0.022 0.000 2.021 577 E HA -0.190 4.158 4.350 -0.003 0.000 0.200 577 E C 2.259 178.905 176.600 0.078 0.000 1.015 577 E CA 0.719 57.141 56.400 0.038 0.000 0.824 577 E CB -0.111 29.591 29.700 0.003 0.000 0.762 577 E HN 0.160 nan 8.360 nan 0.000 0.454 578 I N 0.869 121.462 120.570 0.038 0.000 2.163 578 I HA -0.275 3.893 4.170 -0.003 0.000 0.243 578 I C 2.303 178.526 176.117 0.177 0.000 1.085 578 I CA 1.213 62.558 61.300 0.075 0.000 1.347 578 I CB -0.494 37.483 38.000 -0.038 0.000 1.044 578 I HN 0.100 nan 8.210 nan 0.000 0.408 579 L N -0.120 121.170 121.223 0.111 0.000 2.013 579 L HA -0.289 4.049 4.340 -0.003 0.000 0.212 579 L C 2.557 179.511 176.870 0.139 0.000 1.073 579 L CA 1.703 56.614 54.840 0.119 0.000 0.753 579 L CB -0.781 41.336 42.059 0.097 0.000 0.890 579 L HN 0.193 nan 8.230 nan 0.000 0.432 580 K N -0.898 119.581 120.400 0.132 0.000 2.032 580 K HA -0.270 4.048 4.320 -0.003 0.000 0.209 580 K C 2.105 178.803 176.600 0.164 0.000 1.048 580 K CA 2.123 58.484 56.287 0.123 0.000 0.927 580 K CB -0.380 32.183 32.500 0.105 0.000 0.712 580 K HN 0.315 nan 8.250 nan 0.000 0.441 581 W N 1.724 123.044 121.300 0.035 0.000 2.332 581 W HA -0.239 4.419 4.660 -0.003 0.000 0.321 581 W C 1.745 178.321 176.519 0.094 0.000 1.219 581 W CA 1.649 59.021 57.345 0.046 0.000 1.277 581 W CB -0.628 28.846 29.460 0.025 0.000 1.161 581 W HN 0.019 nan 8.180 nan 0.000 0.476 582 L N 0.449 121.843 121.223 0.285 0.000 2.051 582 L HA -0.314 4.024 4.340 -0.003 0.000 0.214 582 L C 2.269 179.249 176.870 0.183 0.000 1.076 582 L CA 1.934 56.924 54.840 0.251 0.000 0.758 582 L CB -0.931 41.284 42.059 0.259 0.000 0.890 582 L HN -0.002 nan 8.230 nan 0.000 0.433 583 D N -1.059 119.402 120.400 0.102 0.000 2.117 583 D HA -0.178 4.460 4.640 -0.003 0.000 0.197 583 D C 2.285 178.560 176.300 -0.042 0.000 0.987 583 D CA 1.521 55.553 54.000 0.054 0.000 0.829 583 D CB -0.023 40.807 40.800 0.050 0.000 0.961 583 D HN 0.128 nan 8.370 nan 0.000 0.460 584 S N -0.692 114.944 115.700 -0.107 0.000 2.607 584 S HA 0.009 4.477 4.470 -0.003 0.000 0.224 584 S C 1.222 175.671 174.600 -0.252 0.000 0.969 584 S CA 0.455 58.565 58.200 -0.151 0.000 0.927 584 S CB 0.056 63.177 63.200 -0.132 0.000 0.772 584 S HN 0.131 nan 8.310 nan 0.000 0.533 585 N N 0.283 118.775 118.700 -0.347 0.000 2.297 585 N HA -0.012 4.726 4.740 -0.003 0.000 0.247 585 N C 0.497 175.748 175.510 -0.432 0.000 1.138 585 N CA 0.804 53.570 53.050 -0.472 0.000 0.813 585 N CB -0.058 37.853 38.487 -0.959 0.000 1.496 585 N HN 0.493 nan 8.380 nan 0.000 0.480 586 Q N 0.911 120.379 119.800 -0.553 0.000 2.195 586 Q HA -0.276 4.062 4.340 -0.003 0.000 0.214 586 Q C -0.455 175.239 176.000 -0.511 0.000 0.868 586 Q CA 2.258 57.486 55.803 -0.958 0.000 1.301 586 Q CB -2.111 26.235 28.738 -0.653 0.000 1.954 586 Q HN 0.459 nan 8.270 nan 0.000 0.571 587 T N -3.241 111.130 114.554 -0.305 0.000 3.265 587 T HA 0.477 4.826 4.350 -0.003 0.000 0.263 587 T C 0.579 175.238 174.700 -0.068 0.000 0.862 587 T CA 0.191 62.191 62.100 -0.167 0.000 0.900 587 T CB -0.359 68.424 68.868 -0.141 0.000 1.260 587 T HN 0.677 nan 8.240 nan 0.000 0.547 588 A N 2.336 125.122 122.820 -0.056 0.000 2.598 588 A HA 0.252 4.570 4.320 -0.003 0.000 0.239 588 A C 0.489 178.174 177.584 0.168 0.000 1.032 588 A CA 0.188 52.263 52.037 0.063 0.000 0.760 588 A CB -0.406 18.654 19.000 0.099 0.000 0.946 588 A HN 0.536 nan 8.150 nan 0.000 0.512 589 E N 1.241 121.511 120.200 0.116 0.000 2.892 589 E HA -0.159 4.189 4.350 -0.003 0.000 0.273 589 E C 1.420 178.122 176.600 0.170 0.000 0.921 589 E CA 1.281 57.743 56.400 0.103 0.000 0.968 589 E CB 0.459 30.208 29.700 0.082 0.000 0.941 589 E HN 0.691 nan 8.360 nan 0.000 0.492 590 K N 3.253 123.725 120.400 0.119 0.000 2.025 590 K HA -0.185 4.133 4.320 -0.003 0.000 0.207 590 K C 0.668 177.401 176.600 0.222 0.000 1.049 590 K CA 1.572 57.961 56.287 0.169 0.000 0.933 590 K CB -0.072 32.459 32.500 0.052 0.000 0.714 590 K HN 0.481 nan 8.250 nan 0.000 0.438 591 E N 1.466 121.751 120.200 0.142 0.000 3.109 591 E HA -0.182 4.166 4.350 -0.003 0.000 0.221 591 E C -0.061 176.618 176.600 0.130 0.000 1.409 591 E CA 1.126 57.598 56.400 0.119 0.000 1.234 591 E CB -0.222 29.526 29.700 0.080 0.000 1.197 591 E HN 0.707 nan 8.360 nan 0.000 0.451 592 E N -3.063 117.245 120.200 0.179 0.000 1.187 592 E HA -0.163 4.185 4.350 -0.003 0.000 0.208 592 E C 1.027 177.717 176.600 0.150 0.000 1.023 592 E CA 0.020 56.508 56.400 0.146 0.000 0.949 592 E CB -1.426 28.334 29.700 0.100 0.000 4.811 592 E HN 0.142 nan 8.360 nan 0.000 0.630 593 F N 2.515 122.543 119.950 0.130 0.000 2.115 593 F HA -0.144 4.382 4.527 -0.002 0.000 0.300 593 F C 1.881 177.710 175.800 0.048 0.000 1.092 593 F CA 2.582 60.683 58.000 0.168 0.000 1.245 593 F CB 0.026 39.209 39.000 0.305 0.000 0.995 593 F HN 0.136 nan 8.300 nan 0.000 0.481 594 E N -0.752 119.622 120.200 0.289 0.000 2.058 594 E HA -0.328 4.020 4.350 -0.003 0.000 0.194 594 E C 2.024 178.607 176.600 -0.028 0.000 0.997 594 E CA 1.678 58.156 56.400 0.131 0.000 0.801 594 E CB -0.476 29.331 29.700 0.178 0.000 0.746 594 E HN 0.698 nan 8.360 nan 0.000 0.450 595 H N 0.514 119.527 119.070 -0.093 0.000 2.267 595 H HA -0.217 4.336 4.556 -0.004 0.000 0.291 595 H C 2.153 177.330 175.328 -0.252 0.000 1.094 595 H CA 2.152 58.113 56.048 -0.145 0.000 1.227 595 H CB 0.154 29.833 29.762 -0.139 0.000 1.351 595 H HN 0.040 nan 8.280 nan 0.000 0.483 596 Q N 0.149 119.822 119.800 -0.212 0.000 2.181 596 Q HA -0.196 4.142 4.340 -0.003 0.000 0.205 596 Q C 2.368 178.133 176.000 -0.393 0.000 0.980 596 Q CA 1.744 57.294 55.803 -0.423 0.000 0.862 596 Q CB -0.332 27.846 28.738 -0.933 0.000 0.905 596 Q HN 0.714 nan 8.270 nan 0.000 0.429 597 Q N 0.691 120.260 119.800 -0.385 0.000 1.969 597 Q HA -0.129 4.209 4.340 -0.003 0.000 0.198 597 Q C 1.833 177.721 176.000 -0.186 0.000 0.978 597 Q CA 1.178 56.819 55.803 -0.269 0.000 0.830 597 Q CB 0.105 28.739 28.738 -0.173 0.000 0.896 597 Q HN 0.199 nan 8.270 nan 0.000 0.431 598 K N 0.643 120.949 120.400 -0.157 0.000 2.113 598 K HA -0.217 4.101 4.320 -0.003 0.000 0.208 598 K C 1.819 178.304 176.600 -0.191 0.000 1.047 598 K CA 1.464 57.669 56.287 -0.137 0.000 0.928 598 K CB -0.196 32.223 32.500 -0.136 0.000 0.716 598 K HN 0.302 nan 8.250 nan 0.000 0.446 599 D N 1.131 121.361 120.400 -0.284 0.000 2.127 599 D HA -0.213 4.425 4.640 -0.003 0.000 0.190 599 D C 1.715 177.902 176.300 -0.190 0.000 1.000 599 D CA 1.215 55.055 54.000 -0.268 0.000 0.839 599 D CB -0.079 40.559 40.800 -0.269 0.000 0.955 599 D HN 0.153 nan 8.370 nan 0.000 0.446 600 L N 0.096 121.193 121.223 -0.210 0.000 2.109 600 L HA -0.067 4.271 4.340 -0.003 0.000 0.207 600 L C 2.195 178.953 176.870 -0.188 0.000 1.086 600 L CA 1.152 55.857 54.840 -0.225 0.000 0.760 600 L CB -0.280 41.582 42.059 -0.328 0.000 0.910 600 L HN 0.045 nan 8.230 nan 0.000 0.437 601 E N 0.099 120.225 120.200 -0.124 0.000 2.070 601 E HA -0.240 4.109 4.350 -0.003 0.000 0.197 601 E C 2.038 178.641 176.600 0.004 0.000 1.004 601 E CA 1.287 57.705 56.400 0.029 0.000 0.805 601 E CB -0.554 29.196 29.700 0.084 0.000 0.744 601 E HN 0.723 nan 8.360 nan 0.000 0.451 602 G N 1.657 110.430 108.800 -0.044 0.000 2.503 602 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.221 602 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.221 602 G C 1.561 176.440 174.900 -0.034 0.000 1.131 602 G CA 0.609 45.683 45.100 -0.043 0.000 0.756 602 G HN 0.100 nan 8.290 nan 0.000 0.572 603 L N 0.127 121.320 121.223 -0.050 0.000 1.982 603 L HA 0.060 4.399 4.340 -0.003 0.000 0.206 603 L C 3.418 180.280 176.870 -0.013 0.000 1.078 603 L CA 1.188 56.004 54.840 -0.040 0.000 0.749 603 L CB -0.609 41.413 42.059 -0.061 0.000 0.894 603 L HN 0.323 nan 8.230 nan 0.000 0.436 604 A N 0.629 123.444 122.820 -0.007 0.000 1.870 604 A HA -0.352 3.966 4.320 -0.003 0.000 0.219 604 A C 1.850 179.478 177.584 0.073 0.000 1.224 604 A CA 2.777 54.842 52.037 0.047 0.000 0.650 604 A CB -1.434 17.636 19.000 0.118 0.000 0.836 604 A HN 0.656 nan 8.150 nan 0.000 0.454 605 N N 0.262 119.016 118.700 0.091 0.000 2.036 605 N HA -0.141 4.597 4.740 -0.003 0.000 0.195 605 N C -0.984 174.563 175.510 0.062 0.000 1.037 605 N CA 1.819 54.922 53.050 0.088 0.000 0.855 605 N CB -1.021 37.512 38.487 0.076 0.000 1.033 605 N HN 0.424 nan 8.380 nan 0.000 0.423 606 P HA -0.156 nan 4.420 nan 0.000 0.216 606 P C 1.138 178.452 177.300 0.024 0.000 1.150 606 P CA 1.188 64.304 63.100 0.026 0.000 0.843 606 P CB -0.034 31.673 31.700 0.011 0.000 0.787 607 I N -0.112 120.470 120.570 0.020 0.000 2.133 607 I HA -0.178 3.990 4.170 -0.003 0.000 0.238 607 I C 2.416 178.538 176.117 0.008 0.000 1.074 607 I CA 1.463 62.766 61.300 0.006 0.000 1.342 607 I CB -1.581 36.417 38.000 -0.003 0.000 1.053 607 I HN -0.021 nan 8.210 nan 0.000 0.404 608 I N -1.184 119.407 120.570 0.035 0.000 2.830 608 I HA -0.037 4.131 4.170 -0.003 0.000 0.263 608 I C 2.353 178.551 176.117 0.135 0.000 1.230 608 I CA 0.969 62.297 61.300 0.046 0.000 1.480 608 I CB -1.020 37.047 38.000 0.113 0.000 1.095 608 I HN -0.088 nan 8.210 nan 0.000 0.455 609 S N 1.475 117.248 115.700 0.121 0.000 2.344 609 S HA -0.177 4.291 4.470 -0.003 0.000 0.217 609 S C 1.920 176.583 174.600 0.105 0.000 1.033 609 S CA 1.779 60.059 58.200 0.134 0.000 1.017 609 S CB -0.342 62.904 63.200 0.076 0.000 0.941 609 S HN 0.517 nan 8.310 nan 0.000 0.430 610 K N 0.574 121.002 120.400 0.047 0.000 2.089 610 K HA -0.180 4.138 4.320 -0.003 0.000 0.210 610 K C 2.095 178.688 176.600 -0.011 0.000 1.048 610 K CA 1.368 57.665 56.287 0.018 0.000 0.926 610 K CB -0.442 32.058 32.500 0.000 0.000 0.714 610 K HN 0.195 nan 8.250 nan 0.000 0.448 611 L N 0.228 121.416 121.223 -0.058 0.000 2.012 611 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 611 L C 0.712 177.423 176.870 -0.265 0.000 1.073 611 L CA 1.529 56.257 54.840 -0.187 0.000 0.748 611 L CB -0.292 41.590 42.059 -0.294 0.000 0.891 611 L HN 0.126 nan 8.230 nan 0.000 0.431 612 Y N 0.857 121.156 120.300 -0.003 0.000 2.790 612 Y HA 0.130 4.679 4.550 -0.002 0.000 0.348 612 Y C 0.326 176.224 175.900 -0.004 0.000 1.183 612 Y CA -0.070 58.028 58.100 -0.004 0.000 2.002 612 Y CB -0.807 37.650 38.460 -0.004 0.000 2.086 612 Y HN 0.247 nan 8.280 nan 0.000 0.412 613 Q N 0.693 120.518 119.800 0.041 0.000 2.842 613 Q HA 0.272 4.610 4.340 -0.003 0.000 0.323 613 Q C 0.050 176.061 176.000 0.018 0.000 1.111 613 Q CA -0.407 55.416 55.803 0.033 0.000 1.047 613 Q CB 0.407 29.149 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 4.468 4.470 -0.003 0.000 0.327 614 S CA 0.000 58.231 58.200 0.052 0.000 1.107 614 S CB 0.000 63.260 63.200 0.100 0.000 0.593 614 S HN 0.000 nan 8.310 nan 0.000 0.517