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_E 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 45.092 45.100 -0.013 0.000 0.502 534 L N 0.830 122.052 121.223 -0.003 0.000 2.706 534 L HA -0.172 4.168 4.340 -0.000 0.000 0.666 534 L C 0.933 177.764 176.870 -0.065 0.000 1.021 534 L CA -0.040 54.785 54.840 -0.024 0.000 1.360 534 L CB -0.879 41.166 42.059 -0.022 0.000 1.957 534 L HN 1.326 nan 8.230 nan 0.000 0.920 535 V N 3.904 123.750 119.914 -0.112 0.000 2.872 535 V HA 0.582 4.702 4.120 -0.000 0.000 0.307 535 V C -1.532 174.471 176.094 -0.152 0.000 1.072 535 V CA -0.230 61.941 62.300 -0.214 0.000 1.148 535 V CB 1.062 32.605 31.823 -0.467 0.000 0.954 535 V HN 0.609 nan 8.190 nan 0.000 0.490 536 P HA 0.449 nan 4.420 nan 0.000 0.292 536 P C 0.324 177.594 177.300 -0.051 0.000 1.304 536 P CA -0.981 62.072 63.100 -0.078 0.000 0.848 536 P CB 1.694 33.361 31.700 -0.055 0.000 1.260 537 R N 0.321 120.812 120.500 -0.015 0.000 2.080 537 R HA -0.116 4.224 4.340 -0.000 0.000 0.236 537 R C 2.294 178.643 176.300 0.081 0.000 1.137 537 R CA 2.530 58.656 56.100 0.044 0.000 0.943 537 R CB -1.621 28.699 30.300 0.033 0.000 0.846 537 R HN 0.626 nan 8.270 nan 0.000 0.431 538 G N 0.031 108.856 108.800 0.041 0.000 2.732 538 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.222 538 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.222 538 G C 1.493 176.437 174.900 0.075 0.000 1.203 538 G CA 1.624 46.752 45.100 0.046 0.000 0.780 538 G HN 0.491 nan 8.290 nan 0.000 0.621 539 S N -0.024 115.704 115.700 0.045 0.000 2.370 539 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 539 S C 1.970 176.714 174.600 0.241 0.000 1.033 539 S CA 1.616 59.865 58.200 0.081 0.000 1.011 539 S CB -0.550 62.550 63.200 -0.167 0.000 0.852 539 S HN 0.697 nan 8.310 nan 0.000 0.457 540 H N 1.662 120.791 119.070 0.099 0.000 2.353 540 H HA -0.009 4.547 4.556 -0.000 0.000 0.298 540 H C 1.940 177.381 175.328 0.188 0.000 1.103 540 H CA 1.923 58.102 56.048 0.217 0.000 1.293 540 H CB -0.323 29.501 29.762 0.103 0.000 1.372 540 H HN 0.348 nan 8.280 nan 0.000 0.501 541 M N -1.068 118.582 119.600 0.083 0.000 2.175 541 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 541 M C 2.672 178.993 176.300 0.036 0.000 1.063 541 M CA 1.355 56.657 55.300 0.005 0.000 1.119 541 M CB -0.202 32.425 32.600 0.045 0.000 1.377 541 M HN 0.436 nan 8.290 nan 0.000 0.415 542 G N 0.697 109.560 108.800 0.104 0.000 2.440 542 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.218 542 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.218 542 G C 1.419 176.431 174.900 0.187 0.000 1.154 542 G CA 0.712 45.896 45.100 0.140 0.000 0.767 542 G HN 0.244 nan 8.290 nan 0.000 0.552 543 L N 0.570 121.922 121.223 0.216 0.000 2.007 543 L HA 0.110 4.450 4.340 -0.000 0.000 0.205 543 L C 2.635 179.573 176.870 0.113 0.000 1.073 543 L CA 2.299 57.248 54.840 0.183 0.000 0.744 543 L CB -1.025 41.118 42.059 0.141 0.000 0.898 543 L HN 0.422 nan 8.230 nan 0.000 0.435 544 E N -1.204 119.003 120.200 0.011 0.000 2.136 544 E HA -0.338 4.011 4.350 -0.000 0.000 0.208 544 E C 2.259 178.920 176.600 0.102 0.000 1.035 544 E CA 1.907 58.302 56.400 -0.010 0.000 0.838 544 E CB -0.202 29.411 29.700 -0.144 0.000 0.748 544 E HN 0.532 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 -0.211 4.259 4.470 -0.000 0.000 0.219 545 S C 1.826 176.598 174.600 0.286 0.000 1.033 545 S CA 1.286 59.593 58.200 0.179 0.000 1.014 545 S CB -0.668 62.606 63.200 0.122 0.000 0.915 545 S HN 0.496 nan 8.310 nan 0.000 0.435 546 Y N 2.668 123.025 120.300 0.095 0.000 1.977 546 Y HA -0.302 4.248 4.550 -0.000 0.000 0.264 546 Y C 2.723 178.670 175.900 0.078 0.000 1.167 546 Y CA 1.558 59.703 58.100 0.075 0.000 1.102 546 Y CB -1.606 36.883 38.460 0.049 0.000 0.948 546 Y HN 0.342 nan 8.280 nan 0.000 0.489 547 A N -0.043 122.869 122.820 0.152 0.000 1.896 547 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 547 A C 2.314 179.977 177.584 0.131 0.000 1.206 547 A CA 2.170 54.224 52.037 0.027 0.000 0.647 547 A CB -1.796 17.216 19.000 0.021 0.000 0.828 547 A HN 0.605 nan 8.150 nan 0.000 0.455 548 F N 1.196 121.176 119.950 0.050 0.000 2.171 548 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 548 F C 2.147 177.981 175.800 0.057 0.000 1.090 548 F CA 1.966 59.992 58.000 0.043 0.000 1.293 548 F CB -0.221 38.804 39.000 0.041 0.000 1.013 548 F HN 0.256 nan 8.300 nan 0.000 0.486 549 N N 0.423 119.178 118.700 0.092 0.000 2.220 549 N HA -0.079 4.660 4.740 -0.000 0.000 0.182 549 N C 2.129 177.635 175.510 -0.008 0.000 1.023 549 N CA 1.174 54.227 53.050 0.004 0.000 0.856 549 N CB -0.444 38.125 38.487 0.138 0.000 0.997 549 N HN 0.319 nan 8.380 nan 0.000 0.429 550 L N 1.801 123.080 121.223 0.093 0.000 2.010 550 L HA -0.284 4.056 4.340 -0.000 0.000 0.219 550 L C 2.415 179.257 176.870 -0.047 0.000 1.077 550 L CA 1.677 56.551 54.840 0.058 0.000 0.773 550 L CB -0.426 41.667 42.059 0.057 0.000 0.892 550 L HN 0.177 nan 8.230 nan 0.000 0.436 551 K N -0.799 119.535 120.400 -0.109 0.000 1.991 551 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 551 K C 2.168 178.650 176.600 -0.198 0.000 1.049 551 K CA 1.546 57.736 56.287 -0.162 0.000 0.932 551 K CB -0.241 32.137 32.500 -0.203 0.000 0.717 551 K HN 0.276 nan 8.250 nan 0.000 0.441 552 Q N 0.268 119.879 119.800 -0.315 0.000 2.133 552 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 552 Q C 2.211 178.136 176.000 -0.124 0.000 0.991 552 Q CA 1.925 57.581 55.803 -0.246 0.000 0.867 552 Q CB -0.971 27.609 28.738 -0.264 0.000 0.911 552 Q HN 0.383 nan 8.270 nan 0.000 0.417 553 T N 1.812 116.312 114.554 -0.088 0.000 2.643 553 T HA -0.114 4.236 4.350 -0.000 0.000 0.264 553 T C 1.864 176.525 174.700 -0.065 0.000 1.045 553 T CA 1.035 63.104 62.100 -0.051 0.000 1.155 553 T CB -0.217 68.641 68.868 -0.017 0.000 0.863 553 T HN 0.085 nan 8.240 nan 0.000 0.420 554 I N 2.284 122.814 120.570 -0.066 0.000 2.300 554 I HA -0.155 4.015 4.170 -0.000 0.000 0.252 554 I C 2.219 178.298 176.117 -0.064 0.000 1.119 554 I CA 1.454 62.715 61.300 -0.066 0.000 1.384 554 I CB -0.951 37.013 38.000 -0.060 0.000 1.062 554 I HN 0.563 nan 8.210 nan 0.000 0.426 555 E N -0.163 119.996 120.200 -0.068 0.000 2.501 555 E HA 0.039 4.389 4.350 -0.000 0.000 0.200 555 E C 0.103 176.672 176.600 -0.051 0.000 1.016 555 E CA -0.256 56.109 56.400 -0.058 0.000 0.921 555 E CB -0.409 29.255 29.700 -0.060 0.000 1.034 555 E HN 0.382 nan 8.360 nan 0.000 0.468 556 D N 2.095 122.463 120.400 -0.052 0.000 2.346 556 D HA -0.043 4.597 4.640 -0.000 0.000 0.260 556 D C 1.148 177.428 176.300 -0.034 0.000 1.252 556 D CA -0.062 53.914 54.000 -0.040 0.000 0.895 556 D CB 0.824 41.603 40.800 -0.035 0.000 1.097 556 D HN -0.111 nan 8.370 nan 0.000 0.489 557 E N 3.358 123.542 120.200 -0.026 0.000 2.172 557 E HA -0.364 3.986 4.350 -0.000 0.000 0.213 557 E C 1.879 178.465 176.600 -0.024 0.000 1.051 557 E CA 2.189 58.576 56.400 -0.022 0.000 0.860 557 E CB -0.383 29.308 29.700 -0.015 0.000 0.755 557 E HN 0.703 nan 8.360 nan 0.000 0.462 558 K N 0.466 120.853 120.400 -0.022 0.000 2.515 558 K HA -0.010 4.310 4.320 -0.000 0.000 0.196 558 K C 2.097 178.675 176.600 -0.036 0.000 1.038 558 K CA 1.182 57.457 56.287 -0.022 0.000 0.967 558 K CB -0.150 32.344 32.500 -0.012 0.000 0.780 558 K HN 0.166 nan 8.250 nan 0.000 0.483 559 L N -2.347 118.847 121.223 -0.049 0.000 2.815 559 L HA 0.141 4.481 4.340 -0.000 0.000 0.241 559 L C 2.135 178.964 176.870 -0.068 0.000 1.047 559 L CA -0.087 54.709 54.840 -0.074 0.000 0.939 559 L CB 0.272 42.270 42.059 -0.102 0.000 1.490 559 L HN 0.126 nan 8.230 nan 0.000 0.510 560 K N 0.857 121.223 120.400 -0.056 0.000 2.495 560 K HA -0.342 3.978 4.320 -0.000 0.000 0.209 560 K C 0.870 177.444 176.600 -0.044 0.000 0.969 560 K CA 2.597 58.856 56.287 -0.047 0.000 0.901 560 K CB -0.148 32.330 32.500 -0.037 0.000 1.111 560 K HN 0.311 nan 8.250 nan 0.000 0.506 561 D N -0.853 119.522 120.400 -0.041 0.000 2.350 561 D HA 0.016 4.656 4.640 -0.000 0.000 0.213 561 D C 0.600 176.876 176.300 -0.040 0.000 1.031 561 D CA 0.634 54.613 54.000 -0.035 0.000 0.861 561 D CB 0.303 41.086 40.800 -0.029 0.000 0.926 561 D HN 0.216 nan 8.370 nan 0.000 0.520 562 K N 0.403 120.771 120.400 -0.052 0.000 2.520 562 K HA 0.205 4.525 4.320 -0.000 0.000 0.205 562 K C -0.024 176.539 176.600 -0.062 0.000 1.035 562 K CA -0.016 56.236 56.287 -0.057 0.000 1.188 562 K CB 1.237 33.693 32.500 -0.073 0.000 0.894 562 K HN 0.056 nan 8.250 nan 0.000 0.497 563 I N 1.185 121.723 120.570 -0.054 0.000 2.586 563 I HA 0.070 4.240 4.170 -0.000 0.000 0.288 563 I C -0.689 175.404 176.117 -0.040 0.000 1.147 563 I CA -0.418 60.850 61.300 -0.053 0.000 1.047 563 I CB 2.013 39.974 38.000 -0.065 0.000 1.244 563 I HN 0.027 nan 8.210 nan 0.000 0.429 564 S N 8.690 124.370 115.700 -0.034 0.000 2.549 564 S HA 0.321 4.791 4.470 -0.000 0.000 0.283 564 S C -1.639 172.945 174.600 -0.027 0.000 1.320 564 S CA -0.794 57.390 58.200 -0.027 0.000 1.058 564 S CB 0.827 64.013 63.200 -0.023 0.000 0.882 564 S HN 0.617 nan 8.310 nan 0.000 0.498 565 P HA -0.136 nan 4.420 nan 0.000 0.225 565 P C 1.150 178.437 177.300 -0.022 0.000 1.148 565 P CA 0.967 64.053 63.100 -0.023 0.000 0.779 565 P CB 0.159 31.847 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 4.135 4.350 -0.000 0.000 0.199 566 E C 1.514 178.100 176.600 -0.023 0.000 1.011 566 E CA 1.591 57.980 56.400 -0.020 0.000 0.836 566 E CB -0.506 29.184 29.700 -0.018 0.000 0.778 566 E HN 0.028 nan 8.360 nan 0.000 0.462 567 D N 0.421 120.807 120.400 -0.024 0.000 2.172 567 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 567 D C 1.875 178.157 176.300 -0.030 0.000 0.999 567 D CA 1.284 55.268 54.000 -0.026 0.000 0.856 567 D CB -0.282 40.502 40.800 -0.027 0.000 0.934 567 D HN 0.190 nan 8.370 nan 0.000 0.453 568 K N 0.876 121.257 120.400 -0.031 0.000 2.057 568 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 568 K C 2.026 178.607 176.600 -0.032 0.000 1.049 568 K CA 1.225 57.491 56.287 -0.034 0.000 0.931 568 K CB 0.074 32.554 32.500 -0.033 0.000 0.714 568 K HN -0.033 nan 8.250 nan 0.000 0.440 569 K N 0.695 121.078 120.400 -0.027 0.000 2.057 569 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 569 K C 1.709 178.293 176.600 -0.027 0.000 1.050 569 K CA 1.558 57.830 56.287 -0.025 0.000 0.935 569 K CB 0.079 32.567 32.500 -0.020 0.000 0.715 569 K HN 0.031 nan 8.250 nan 0.000 0.439 570 K N 0.242 120.625 120.400 -0.029 0.000 2.057 570 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 570 K C 2.099 178.675 176.600 -0.040 0.000 1.049 570 K CA 1.435 57.703 56.287 -0.032 0.000 0.931 570 K CB -0.187 32.294 32.500 -0.031 0.000 0.714 570 K HN 0.065 nan 8.250 nan 0.000 0.440 571 I N 1.637 122.182 120.570 -0.041 0.000 2.142 571 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 571 I C 2.297 178.385 176.117 -0.049 0.000 1.078 571 I CA 1.538 62.809 61.300 -0.049 0.000 1.343 571 I CB -0.269 37.706 38.000 -0.043 0.000 1.046 571 I HN 0.104 nan 8.210 nan 0.000 0.405 572 E N 0.440 120.615 120.200 -0.040 0.000 2.118 572 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 572 E C 1.798 178.380 176.600 -0.029 0.000 0.992 572 E CA 1.535 57.914 56.400 -0.035 0.000 0.804 572 E CB -0.102 29.581 29.700 -0.029 0.000 0.741 572 E HN 0.440 nan 8.360 nan 0.000 0.458 573 D N -0.206 120.176 120.400 -0.029 0.000 2.097 573 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 573 D C 1.796 178.077 176.300 -0.031 0.000 0.984 573 D CA 0.800 54.786 54.000 -0.024 0.000 0.826 573 D CB -0.084 40.702 40.800 -0.023 0.000 0.973 573 D HN 0.022 nan 8.370 nan 0.000 0.460 574 K N 0.616 120.986 120.400 -0.049 0.000 2.026 574 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 574 K C 2.358 178.914 176.600 -0.072 0.000 1.048 574 K CA 0.418 56.663 56.287 -0.071 0.000 0.929 574 K CB -0.819 31.622 32.500 -0.099 0.000 0.713 574 K HN 0.200 nan 8.250 nan 0.000 0.439 575 C N 1.330 120.588 119.300 -0.071 0.000 2.418 575 C HA -0.141 4.319 4.460 -0.000 0.000 0.280 575 C C 2.352 177.335 174.990 -0.012 0.000 1.223 575 C CA 0.848 59.831 59.018 -0.058 0.000 1.736 575 C CB -0.816 26.892 27.740 -0.054 0.000 2.056 575 C HN 0.520 nan 8.230 nan 0.000 0.459 576 D N 0.303 120.703 120.400 -0.001 0.000 2.133 576 D HA -0.159 4.481 4.640 -0.000 0.000 0.192 576 D C 2.048 178.370 176.300 0.036 0.000 1.001 576 D CA 1.429 55.443 54.000 0.023 0.000 0.844 576 D CB -0.556 40.254 40.800 0.016 0.000 0.944 576 D HN 0.630 nan 8.370 nan 0.000 0.447 577 E N -0.265 119.947 120.200 0.020 0.000 2.021 577 E HA -0.189 4.160 4.350 -0.000 0.000 0.200 577 E C 2.255 178.900 176.600 0.074 0.000 1.015 577 E CA 0.713 57.134 56.400 0.035 0.000 0.824 577 E CB -0.114 29.586 29.700 -0.000 0.000 0.762 577 E HN 0.154 nan 8.360 nan 0.000 0.454 578 I N 0.887 121.476 120.570 0.032 0.000 2.163 578 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 578 I C 2.317 178.536 176.117 0.171 0.000 1.085 578 I CA 1.226 62.566 61.300 0.066 0.000 1.347 578 I CB -0.513 37.459 38.000 -0.047 0.000 1.044 578 I HN 0.103 nan 8.210 nan 0.000 0.408 579 L N -0.132 121.155 121.223 0.107 0.000 2.043 579 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 579 L C 2.548 179.501 176.870 0.138 0.000 1.075 579 L CA 1.671 56.581 54.840 0.116 0.000 0.752 579 L CB -0.771 41.346 42.059 0.096 0.000 0.891 579 L HN 0.198 nan 8.230 nan 0.000 0.432 580 K N -0.909 119.571 120.400 0.133 0.000 2.063 580 K HA -0.262 4.057 4.320 -0.000 0.000 0.208 580 K C 2.104 178.807 176.600 0.170 0.000 1.048 580 K CA 2.020 58.383 56.287 0.126 0.000 0.928 580 K CB -0.339 32.225 32.500 0.107 0.000 0.713 580 K HN 0.317 nan 8.250 nan 0.000 0.442 581 W N 1.698 123.018 121.300 0.033 0.000 2.332 581 W HA -0.221 4.439 4.660 -0.000 0.000 0.321 581 W C 1.720 178.295 176.519 0.092 0.000 1.219 581 W CA 1.547 58.919 57.345 0.045 0.000 1.277 581 W CB -0.594 28.880 29.460 0.023 0.000 1.161 581 W HN -0.001 nan 8.180 nan 0.000 0.476 582 L N 0.499 121.917 121.223 0.324 0.000 2.051 582 L HA -0.322 4.018 4.340 -0.000 0.000 0.214 582 L C 2.260 179.246 176.870 0.194 0.000 1.076 582 L CA 1.934 56.933 54.840 0.266 0.000 0.758 582 L CB -0.939 41.271 42.059 0.252 0.000 0.890 582 L HN 0.004 nan 8.230 nan 0.000 0.433 583 D N -1.041 119.424 120.400 0.108 0.000 2.117 583 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 583 D C 2.291 178.571 176.300 -0.034 0.000 0.987 583 D CA 1.537 55.573 54.000 0.059 0.000 0.829 583 D CB -0.022 40.809 40.800 0.051 0.000 0.961 583 D HN 0.127 nan 8.370 nan 0.000 0.460 584 S N -0.704 114.936 115.700 -0.099 0.000 2.607 584 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 584 S C 1.238 175.689 174.600 -0.249 0.000 0.969 584 S CA 0.464 58.575 58.200 -0.148 0.000 0.927 584 S CB 0.068 63.191 63.200 -0.129 0.000 0.772 584 S HN 0.132 nan 8.310 nan 0.000 0.533 585 N N 0.280 118.775 118.700 -0.342 0.000 2.297 585 N HA -0.010 4.730 4.740 -0.000 0.000 0.247 585 N C 0.479 175.735 175.510 -0.424 0.000 1.138 585 N CA 0.820 53.588 53.050 -0.470 0.000 0.813 585 N CB -0.076 37.836 38.487 -0.959 0.000 1.496 585 N HN 0.477 nan 8.380 nan 0.000 0.480 586 Q N 0.902 120.381 119.800 -0.535 0.000 2.195 586 Q HA -0.274 4.066 4.340 -0.000 0.000 0.214 586 Q C -0.463 175.231 176.000 -0.510 0.000 0.868 586 Q CA 2.259 57.493 55.803 -0.948 0.000 1.301 586 Q CB -2.162 26.183 28.738 -0.656 0.000 1.954 586 Q HN 0.469 nan 8.270 nan 0.000 0.571 587 T N -3.429 110.943 114.554 -0.303 0.000 3.312 587 T HA 0.475 4.825 4.350 -0.000 0.000 0.266 587 T C 0.568 175.227 174.700 -0.068 0.000 0.849 587 T CA 0.182 62.183 62.100 -0.165 0.000 0.897 587 T CB -0.384 68.400 68.868 -0.140 0.000 1.251 587 T HN 0.679 nan 8.240 nan 0.000 0.564 588 A N 2.293 125.078 122.820 -0.058 0.000 2.598 588 A HA 0.283 4.602 4.320 -0.000 0.000 0.239 588 A C 0.483 178.168 177.584 0.167 0.000 1.032 588 A CA 0.160 52.231 52.037 0.057 0.000 0.760 588 A CB -0.375 18.676 19.000 0.085 0.000 0.946 588 A HN 0.526 nan 8.150 nan 0.000 0.512 589 E N 1.229 121.500 120.200 0.117 0.000 2.892 589 E HA -0.152 4.197 4.350 -0.000 0.000 0.273 589 E C 1.425 178.128 176.600 0.172 0.000 0.921 589 E CA 1.254 57.717 56.400 0.105 0.000 0.968 589 E CB 0.463 30.213 29.700 0.082 0.000 0.941 589 E HN 0.687 nan 8.360 nan 0.000 0.492 590 K N 3.308 123.779 120.400 0.120 0.000 2.025 590 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 590 K C 0.662 177.394 176.600 0.221 0.000 1.049 590 K CA 1.585 57.972 56.287 0.165 0.000 0.933 590 K CB -0.086 32.439 32.500 0.042 0.000 0.714 590 K HN 0.480 nan 8.250 nan 0.000 0.438 591 E N 1.479 121.764 120.200 0.142 0.000 3.109 591 E HA -0.182 4.167 4.350 -0.000 0.000 0.221 591 E C -0.056 176.624 176.600 0.134 0.000 1.409 591 E CA 1.129 57.601 56.400 0.120 0.000 1.234 591 E CB -0.227 29.521 29.700 0.081 0.000 1.197 591 E HN 0.705 nan 8.360 nan 0.000 0.451 592 E N -3.036 117.276 120.200 0.186 0.000 1.187 592 E HA -0.163 4.187 4.350 -0.000 0.000 0.208 592 E C 1.022 177.723 176.600 0.168 0.000 1.023 592 E CA 0.011 56.505 56.400 0.156 0.000 0.949 592 E CB -1.432 28.333 29.700 0.107 0.000 4.811 592 E HN 0.147 nan 8.360 nan 0.000 0.630 593 F N 2.498 122.532 119.950 0.140 0.000 2.147 593 F HA -0.126 4.401 4.527 -0.001 0.000 0.301 593 F C 1.866 177.698 175.800 0.053 0.000 1.084 593 F CA 2.529 60.634 58.000 0.176 0.000 1.268 593 F CB 0.055 39.240 39.000 0.309 0.000 1.009 593 F HN 0.130 nan 8.300 nan 0.000 0.486 594 E N -0.722 119.675 120.200 0.328 0.000 2.058 594 E HA -0.320 4.030 4.350 -0.000 0.000 0.194 594 E C 2.008 178.599 176.600 -0.016 0.000 0.997 594 E CA 1.648 58.139 56.400 0.152 0.000 0.801 594 E CB -0.467 29.346 29.700 0.188 0.000 0.746 594 E HN 0.692 nan 8.360 nan 0.000 0.450 595 H N 0.545 119.565 119.070 -0.084 0.000 2.267 595 H HA -0.222 4.334 4.556 -0.000 0.000 0.291 595 H C 2.144 177.322 175.328 -0.251 0.000 1.094 595 H CA 2.175 58.139 56.048 -0.140 0.000 1.227 595 H CB 0.152 29.835 29.762 -0.133 0.000 1.351 595 H HN 0.039 nan 8.280 nan 0.000 0.483 596 Q N 0.127 119.798 119.800 -0.215 0.000 2.181 596 Q HA -0.193 4.147 4.340 -0.000 0.000 0.205 596 Q C 2.367 178.125 176.000 -0.403 0.000 0.980 596 Q CA 1.734 57.277 55.803 -0.433 0.000 0.862 596 Q CB -0.325 27.844 28.738 -0.948 0.000 0.905 596 Q HN 0.715 nan 8.270 nan 0.000 0.429 597 Q N 0.688 120.255 119.800 -0.389 0.000 1.969 597 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 597 Q C 1.817 177.706 176.000 -0.185 0.000 0.978 597 Q CA 1.155 56.796 55.803 -0.270 0.000 0.830 597 Q CB 0.111 28.747 28.738 -0.170 0.000 0.896 597 Q HN 0.196 nan 8.270 nan 0.000 0.431 598 K N 0.643 120.950 120.400 -0.155 0.000 2.113 598 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 598 K C 1.810 178.297 176.600 -0.188 0.000 1.047 598 K CA 1.465 57.672 56.287 -0.133 0.000 0.928 598 K CB -0.190 32.232 32.500 -0.130 0.000 0.716 598 K HN 0.300 nan 8.250 nan 0.000 0.446 599 D N 1.121 121.353 120.400 -0.281 0.000 2.127 599 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 599 D C 1.717 177.902 176.300 -0.190 0.000 1.000 599 D CA 1.204 55.044 54.000 -0.266 0.000 0.839 599 D CB -0.070 40.565 40.800 -0.275 0.000 0.955 599 D HN 0.151 nan 8.370 nan 0.000 0.446 600 L N 0.113 121.209 121.223 -0.212 0.000 2.109 600 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 600 L C 2.189 178.945 176.870 -0.190 0.000 1.086 600 L CA 1.201 55.904 54.840 -0.228 0.000 0.760 600 L CB -0.292 41.568 42.059 -0.331 0.000 0.910 600 L HN 0.048 nan 8.230 nan 0.000 0.437 601 E N 0.080 120.205 120.200 -0.125 0.000 2.070 601 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 601 E C 2.037 178.639 176.600 0.004 0.000 1.004 601 E CA 1.277 57.694 56.400 0.028 0.000 0.805 601 E CB -0.537 29.213 29.700 0.085 0.000 0.744 601 E HN 0.729 nan 8.360 nan 0.000 0.451 602 G N 1.632 110.405 108.800 -0.045 0.000 2.469 602 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 602 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 602 G C 1.558 176.437 174.900 -0.036 0.000 1.136 602 G CA 0.552 45.626 45.100 -0.044 0.000 0.759 602 G HN 0.093 nan 8.290 nan 0.000 0.562 603 L N 0.157 121.348 121.223 -0.052 0.000 1.971 603 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 603 L C 3.421 180.282 176.870 -0.016 0.000 1.083 603 L CA 1.202 56.017 54.840 -0.042 0.000 0.753 603 L CB -0.640 41.380 42.059 -0.064 0.000 0.893 603 L HN 0.323 nan 8.230 nan 0.000 0.436 604 A N 0.592 123.405 122.820 -0.011 0.000 1.870 604 A HA -0.355 3.965 4.320 -0.000 0.000 0.219 604 A C 1.854 179.480 177.584 0.070 0.000 1.224 604 A CA 2.807 54.870 52.037 0.042 0.000 0.650 604 A CB -1.445 17.620 19.000 0.108 0.000 0.836 604 A HN 0.661 nan 8.150 nan 0.000 0.454 605 N N 0.236 118.989 118.700 0.089 0.000 2.036 605 N HA -0.136 4.603 4.740 -0.000 0.000 0.195 605 N C -0.976 174.571 175.510 0.062 0.000 1.037 605 N CA 1.821 54.923 53.050 0.088 0.000 0.855 605 N CB -1.016 37.518 38.487 0.077 0.000 1.033 605 N HN 0.420 nan 8.380 nan 0.000 0.423 606 P HA -0.165 nan 4.420 nan 0.000 0.216 606 P C 1.131 178.446 177.300 0.024 0.000 1.150 606 P CA 1.200 64.316 63.100 0.026 0.000 0.843 606 P CB -0.035 31.671 31.700 0.011 0.000 0.787 607 I N -0.104 120.478 120.570 0.020 0.000 2.133 607 I HA -0.181 3.989 4.170 -0.000 0.000 0.238 607 I C 2.419 178.541 176.117 0.008 0.000 1.074 607 I CA 1.473 62.777 61.300 0.006 0.000 1.342 607 I CB -1.602 36.396 38.000 -0.004 0.000 1.053 607 I HN -0.023 nan 8.210 nan 0.000 0.404 608 I N -1.249 119.342 120.570 0.035 0.000 2.830 608 I HA -0.040 4.130 4.170 -0.000 0.000 0.263 608 I C 2.347 178.546 176.117 0.138 0.000 1.230 608 I CA 0.963 62.291 61.300 0.047 0.000 1.480 608 I CB -0.995 37.073 38.000 0.114 0.000 1.095 608 I HN -0.084 nan 8.210 nan 0.000 0.455 609 S N 1.462 117.235 115.700 0.122 0.000 2.344 609 S HA -0.171 4.299 4.470 -0.000 0.000 0.217 609 S C 1.922 176.585 174.600 0.105 0.000 1.033 609 S CA 1.741 60.022 58.200 0.134 0.000 1.017 609 S CB -0.321 62.924 63.200 0.075 0.000 0.941 609 S HN 0.516 nan 8.310 nan 0.000 0.430 610 K N 0.569 120.998 120.400 0.048 0.000 2.089 610 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 610 K C 2.101 178.696 176.600 -0.009 0.000 1.048 610 K CA 1.411 57.709 56.287 0.019 0.000 0.926 610 K CB -0.448 32.052 32.500 0.001 0.000 0.714 610 K HN 0.195 nan 8.250 nan 0.000 0.448 611 L N 0.220 121.410 121.223 -0.055 0.000 2.042 611 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 611 L C 0.706 177.426 176.870 -0.250 0.000 1.076 611 L CA 1.516 56.249 54.840 -0.178 0.000 0.749 611 L CB -0.280 41.608 42.059 -0.286 0.000 0.893 611 L HN 0.126 nan 8.230 nan 0.000 0.432 612 Y N 0.863 121.162 120.300 -0.003 0.000 2.758 612 Y HA 0.139 4.689 4.550 -0.000 0.000 0.351 612 Y C 0.318 176.216 175.900 -0.004 0.000 1.214 612 Y CA -0.077 58.021 58.100 -0.004 0.000 1.983 612 Y CB -0.781 37.676 38.460 -0.004 0.000 2.062 612 Y HN 0.242 nan 8.280 nan 0.000 0.416 613 Q N 0.699 120.524 119.800 0.042 0.000 2.842 613 Q HA 0.277 4.617 4.340 -0.000 0.000 0.323 613 Q C 0.012 176.023 176.000 0.018 0.000 1.111 613 Q CA -0.401 55.422 55.803 0.033 0.000 1.047 613 Q CB 0.443 29.186 28.738 0.008 0.000 1.280 613 Q HN 0.363 nan 8.270 nan 0.000 0.475 614 S N 0.000 115.735 115.700 0.059 0.000 2.498 614 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 614 S CA 0.000 58.231 58.200 0.051 0.000 1.107 614 S CB 0.000 63.259 63.200 0.099 0.000 0.593 614 S HN 0.000 nan 8.310 nan 0.000 0.517