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 1r4i_1_A DATA FIRST_RESID 538 DATA SEQUENCE PQKTCLICGD EASGAHYGAL TCGSCKVFFK RAAEGKQKYL CASRNDCTID DATA SEQUENCE KFRRKNCPSC RLRKCYEAGM TLGA 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 538 P HA 0.000 nan 4.420 nan 0.000 0.000 538 P C 0.000 177.298 177.300 -0.004 0.000 0.000 538 P CA 0.000 63.098 63.100 -0.003 0.000 0.000 538 P CB 0.000 31.699 31.700 -0.002 0.000 0.000 539 Q N 0.697 120.495 119.800 -0.003 0.000 2.322 539 Q HA 0.589 4.929 4.340 -0.000 0.000 0.265 539 Q C -0.456 175.540 176.000 -0.007 0.000 0.985 539 Q CA -0.412 55.389 55.803 -0.004 0.000 0.849 539 Q CB 1.670 30.407 28.738 -0.002 0.000 1.274 539 Q HN 0.008 nan 8.270 nan 0.000 0.449 540 K N 1.634 122.029 120.400 -0.009 0.000 2.258 540 K HA 0.504 4.824 4.320 -0.000 0.000 0.284 540 K C -0.408 176.185 176.600 -0.012 0.000 1.051 540 K CA -0.284 55.996 56.287 -0.011 0.000 0.923 540 K CB 0.815 33.307 32.500 -0.013 0.000 1.046 540 K HN 0.826 nan 8.250 nan 0.000 0.474 541 T N -1.208 113.338 114.554 -0.014 0.000 2.885 541 T HA 0.195 4.545 4.350 -0.000 0.000 0.285 541 T C 0.064 174.752 174.700 -0.019 0.000 1.019 541 T CA -0.957 61.132 62.100 -0.018 0.000 1.010 541 T CB 1.233 70.090 68.868 -0.019 0.000 1.022 541 T HN 0.636 nan 8.240 nan 0.000 0.466 542 C N 3.677 122.962 119.300 -0.026 0.000 2.633 542 C HA 0.171 4.631 4.460 -0.000 0.000 0.415 542 C C 1.822 176.796 174.990 -0.027 0.000 1.393 542 C CA -0.420 58.583 59.018 -0.025 0.000 1.700 542 C CB -1.542 26.174 27.740 -0.040 0.000 2.541 542 C HN 0.957 nan 8.230 nan 0.000 0.603 543 L N 6.558 127.769 121.223 -0.019 0.000 2.552 543 L HA 0.109 4.449 4.340 -0.000 0.000 0.227 543 L C 1.385 178.242 176.870 -0.022 0.000 1.146 543 L CA 1.557 56.386 54.840 -0.018 0.000 0.858 543 L CB -0.439 41.612 42.059 -0.012 0.000 0.969 543 L HN 0.734 nan 8.230 nan 0.000 0.451 544 I N -1.593 118.957 120.570 -0.033 0.000 3.196 544 I HA -0.057 4.113 4.170 -0.000 0.000 0.248 544 I C 2.280 178.351 176.117 -0.077 0.000 1.105 544 I CA 1.249 62.520 61.300 -0.049 0.000 1.482 544 I CB -0.725 37.244 38.000 -0.053 0.000 1.400 544 I HN 0.438 nan 8.210 nan 0.000 0.464 545 C N -0.137 119.106 119.300 -0.095 0.000 2.558 545 C HA 0.546 5.006 4.460 -0.000 0.000 0.288 545 C C 1.866 176.785 174.990 -0.117 0.000 1.338 545 C CA 0.466 59.410 59.018 -0.123 0.000 1.760 545 C CB 0.086 27.732 27.740 -0.157 0.000 2.159 545 C HN 0.716 nan 8.230 nan 0.000 0.518 546 G N 0.959 109.703 108.800 -0.093 0.000 2.238 546 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 546 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 546 G C -0.172 174.670 174.900 -0.096 0.000 0.996 546 G CA 0.466 45.516 45.100 -0.084 0.000 0.632 546 G HN 0.718 nan 8.290 nan 0.000 0.503 547 D N 0.747 121.070 120.400 -0.128 0.000 2.349 547 D HA 0.334 4.974 4.640 -0.000 0.000 0.239 547 D C 0.719 176.979 176.300 -0.068 0.000 1.315 547 D CA 0.138 54.061 54.000 -0.128 0.000 0.937 547 D CB 0.274 40.986 40.800 -0.147 0.000 1.133 547 D HN 0.340 nan 8.370 nan 0.000 0.489 548 E N -0.277 119.893 120.200 -0.050 0.000 2.415 548 E HA 0.265 4.615 4.350 -0.000 0.000 0.260 548 E C -0.860 175.732 176.600 -0.014 0.000 1.016 548 E CA -0.642 55.744 56.400 -0.024 0.000 0.924 548 E CB 0.336 30.028 29.700 -0.014 0.000 0.961 548 E HN 0.434 nan 8.360 nan 0.000 0.459 549 A N 3.866 126.683 122.820 -0.006 0.000 2.483 549 A HA 0.048 4.368 4.320 -0.000 0.000 0.238 549 A C 0.986 178.589 177.584 0.031 0.000 1.070 549 A CA 0.454 52.498 52.037 0.012 0.000 0.770 549 A CB 1.125 20.127 19.000 0.004 0.000 1.008 549 A HN 0.763 nan 8.150 nan 0.000 0.497 550 S N 1.532 117.278 115.700 0.076 0.000 2.433 550 S HA 0.505 4.975 4.470 -0.000 0.000 0.216 550 S C 0.857 175.528 174.600 0.119 0.000 1.031 550 S CA 1.191 59.464 58.200 0.121 0.000 0.931 550 S CB -0.158 63.151 63.200 0.181 0.000 0.875 550 S HN 1.937 nan 8.310 nan 0.000 0.553 551 G N -0.252 108.621 108.800 0.121 0.000 2.488 551 G HA2 0.573 4.533 3.960 -0.000 0.000 0.301 551 G HA3 0.573 4.533 3.960 -0.000 0.000 0.301 551 G C -1.417 173.183 174.900 -0.499 0.000 1.339 551 G CA -0.247 44.717 45.100 -0.226 0.000 0.803 551 G HN 0.678 nan 8.290 nan 0.000 0.482 552 A N 0.834 123.348 122.820 -0.510 0.000 2.410 552 A HA 0.622 4.942 4.320 -0.000 0.000 0.292 552 A C -0.330 176.892 177.584 -0.605 0.000 1.232 552 A CA -0.150 51.653 52.037 -0.390 0.000 0.893 552 A CB -0.385 18.470 19.000 -0.241 0.000 1.131 552 A HN 0.597 nan 8.150 nan 0.000 0.530 553 H N 2.019 121.012 119.070 -0.128 0.000 2.529 553 H HA 0.280 4.836 4.556 -0.000 0.000 0.348 553 H C -0.159 175.066 175.328 -0.172 0.000 1.079 553 H CA -0.358 55.552 56.048 -0.230 0.000 1.198 553 H CB 0.755 30.427 29.762 -0.150 0.000 1.521 553 H HN 0.776 nan 8.280 nan 0.000 0.514 554 Y N 1.555 121.821 120.300 -0.057 0.000 4.841 554 Y HA -0.388 4.161 4.550 -0.000 0.000 0.223 554 Y C 1.647 177.428 175.900 -0.197 0.000 1.002 554 Y CA 1.888 59.886 58.100 -0.170 0.000 1.941 554 Y CB -1.500 36.738 38.460 -0.371 0.000 1.588 554 Y HN 0.965 nan 8.280 nan 0.000 0.555 555 G N -2.793 105.982 108.800 -0.042 0.000 4.203 555 G HA2 0.442 4.402 3.960 -0.000 0.000 0.197 555 G HA3 0.442 4.402 3.960 -0.000 0.000 0.197 555 G C 0.068 174.933 174.900 -0.058 0.000 1.112 555 G CA -0.028 45.038 45.100 -0.056 0.000 0.856 555 G HN 1.041 nan 8.290 nan 0.000 0.317 556 A N -0.398 122.389 122.820 -0.054 0.000 2.504 556 A HA 0.817 5.136 4.320 -0.000 0.000 0.285 556 A C -0.823 176.742 177.584 -0.032 0.000 1.261 556 A CA -0.701 51.309 52.037 -0.044 0.000 0.741 556 A CB 0.484 19.466 19.000 -0.030 0.000 1.327 556 A HN 0.654 nan 8.150 nan 0.000 0.441 557 L N 2.180 123.387 121.223 -0.028 0.000 2.623 557 L HA 0.238 4.578 4.340 -0.000 0.000 0.281 557 L C 0.813 177.699 176.870 0.026 0.000 1.150 557 L CA 0.184 55.015 54.840 -0.014 0.000 0.965 557 L CB -0.477 41.569 42.059 -0.020 0.000 1.303 557 L HN 0.838 nan 8.230 nan 0.000 0.467 558 T N -0.479 114.135 114.554 0.099 0.000 2.952 558 T HA 0.538 4.888 4.350 -0.000 0.000 0.286 558 T C 0.334 175.087 174.700 0.089 0.000 1.024 558 T CA -1.042 61.118 62.100 0.099 0.000 1.029 558 T CB 1.622 70.573 68.868 0.137 0.000 1.094 558 T HN 0.578 nan 8.240 nan 0.000 0.515 559 C N 0.569 119.886 119.300 0.028 0.000 2.480 559 C HA 0.836 5.295 4.460 -0.000 0.000 0.358 559 C C 2.352 177.338 174.990 -0.005 0.000 1.309 559 C CA 0.013 59.032 59.018 0.002 0.000 2.465 559 C CB -0.382 27.335 27.740 -0.038 0.000 2.379 559 C HN 1.105 nan 8.230 nan 0.000 0.642 560 G N 0.856 109.646 108.800 -0.016 0.000 2.628 560 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 560 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 560 G C 1.751 176.636 174.900 -0.025 0.000 1.240 560 G CA 1.625 46.703 45.100 -0.038 0.000 0.792 560 G HN 1.003 nan 8.290 nan 0.000 0.593 561 S N -0.616 115.088 115.700 0.006 0.000 2.359 561 S HA -0.228 4.241 4.470 -0.000 0.000 0.222 561 S C 2.527 177.195 174.600 0.114 0.000 1.038 561 S CA 1.829 60.062 58.200 0.056 0.000 1.051 561 S CB -0.988 62.241 63.200 0.049 0.000 0.944 561 S HN 0.508 nan 8.310 nan 0.000 0.433 562 C N 1.779 121.118 119.300 0.065 0.000 2.353 562 C HA -0.182 4.278 4.460 -0.000 0.000 0.272 562 C C 2.722 177.835 174.990 0.206 0.000 1.165 562 C CA 1.743 60.822 59.018 0.101 0.000 1.786 562 C CB -1.452 26.295 27.740 0.013 0.000 2.071 562 C HN 0.766 nan 8.230 nan 0.000 0.451 563 K N 0.420 120.882 120.400 0.103 0.000 1.988 563 K HA -0.233 4.087 4.320 -0.000 0.000 0.221 563 K C 1.829 178.574 176.600 0.241 0.000 1.053 563 K CA 2.720 59.087 56.287 0.133 0.000 0.959 563 K CB -0.439 31.936 32.500 -0.209 0.000 0.728 563 K HN 0.368 nan 8.250 nan 0.000 0.447 564 V N 1.303 121.308 119.914 0.152 0.000 2.231 564 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 564 V C 2.215 178.402 176.094 0.155 0.000 1.054 564 V CA 2.248 64.631 62.300 0.139 0.000 1.015 564 V CB -0.897 30.978 31.823 0.086 0.000 0.638 564 V HN 0.451 nan 8.190 nan 0.000 0.444 565 F N 0.591 120.578 119.950 0.062 0.000 2.063 565 F HA -0.346 4.181 4.527 -0.000 0.000 0.297 565 F C 2.037 177.876 175.800 0.065 0.000 1.099 565 F CA 2.193 60.230 58.000 0.061 0.000 1.220 565 F CB -0.671 38.360 39.000 0.052 0.000 0.972 565 F HN 0.151 nan 8.300 nan 0.000 0.487 566 F N 1.055 121.125 119.950 0.200 0.000 1.982 566 F HA -0.251 4.276 4.527 -0.000 0.000 0.296 566 F C 2.685 178.344 175.800 -0.234 0.000 1.199 566 F CA 2.412 60.405 58.000 -0.012 0.000 1.174 566 F CB -0.997 37.947 39.000 -0.095 0.000 0.963 566 F HN -0.034 nan 8.300 nan 0.000 0.495 567 K N 0.605 121.048 120.400 0.070 0.000 2.128 567 K HA -0.317 4.003 4.320 -0.000 0.000 0.220 567 K C 1.986 178.497 176.600 -0.148 0.000 1.049 567 K CA 2.386 58.611 56.287 -0.104 0.000 0.948 567 K CB -0.522 31.959 32.500 -0.031 0.000 0.742 567 K HN 0.389 nan 8.250 nan 0.000 0.465 568 R N -0.755 119.656 120.500 -0.147 0.000 2.151 568 R HA -0.111 4.229 4.340 -0.000 0.000 0.220 568 R C 2.417 178.562 176.300 -0.258 0.000 1.120 568 R CA 1.572 57.568 56.100 -0.173 0.000 0.882 568 R CB -1.014 29.181 30.300 -0.175 0.000 0.806 568 R HN 0.357 nan 8.270 nan 0.000 0.440 569 A N 1.425 124.018 122.820 -0.378 0.000 1.917 569 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 569 A C 2.402 179.753 177.584 -0.388 0.000 1.182 569 A CA 2.033 53.820 52.037 -0.417 0.000 0.633 569 A CB -1.010 17.703 19.000 -0.477 0.000 0.819 569 A HN 0.545 nan 8.150 nan 0.000 0.448 570 A N -0.413 122.084 122.820 -0.539 0.000 1.901 570 A HA -0.245 4.075 4.320 -0.000 0.000 0.227 570 A C 1.295 178.733 177.584 -0.243 0.000 1.551 570 A CA 2.282 53.948 52.037 -0.618 0.000 0.769 570 A CB -0.613 17.958 19.000 -0.716 0.000 0.845 570 A HN 0.519 nan 8.150 nan 0.000 0.481 571 E N -0.439 119.653 120.200 -0.181 0.000 2.070 571 E HA 0.520 4.870 4.350 -0.000 0.000 0.261 571 E C -0.212 176.314 176.600 -0.123 0.000 0.926 571 E CA 0.667 57.004 56.400 -0.105 0.000 0.760 571 E CB 0.394 30.064 29.700 -0.051 0.000 1.133 571 E HN 0.868 nan 8.360 nan 0.000 0.420 572 G N 0.964 109.678 108.800 -0.144 0.000 2.387 572 G HA2 0.461 4.421 3.960 -0.000 0.000 0.294 572 G HA3 0.461 4.421 3.960 -0.000 0.000 0.294 572 G C -1.249 173.544 174.900 -0.179 0.000 1.509 572 G CA -0.317 44.692 45.100 -0.151 0.000 0.806 572 G HN 0.314 nan 8.290 nan 0.000 0.546 573 K N 0.605 120.908 120.400 -0.162 0.000 2.363 573 K HA 0.454 4.774 4.320 -0.000 0.000 0.240 573 K C 1.086 177.552 176.600 -0.224 0.000 1.169 573 K CA -0.279 55.908 56.287 -0.167 0.000 1.131 573 K CB 0.233 32.666 32.500 -0.112 0.000 1.771 573 K HN 0.456 nan 8.250 nan 0.000 0.380 574 Q N 1.102 120.680 119.800 -0.369 0.000 2.062 574 Q HA 0.044 4.384 4.340 -0.000 0.000 0.196 574 Q C 1.191 176.938 176.000 -0.422 0.000 0.967 574 Q CA 1.707 57.161 55.803 -0.583 0.000 0.832 574 Q CB -0.469 27.468 28.738 -1.335 0.000 0.899 574 Q HN 1.111 nan 8.270 nan 0.000 0.442 575 K N 0.620 120.814 120.400 -0.344 0.000 3.393 575 K HA -0.181 4.139 4.320 -0.000 0.000 0.272 575 K C -0.672 175.909 176.600 -0.031 0.000 1.004 575 K CA 0.871 57.071 56.287 -0.145 0.000 0.764 575 K CB -3.044 29.404 32.500 -0.087 0.000 1.373 575 K HN 0.213 nan 8.250 nan 0.000 0.458 576 Y N -0.915 119.383 120.300 -0.003 0.000 2.336 576 Y HA 0.648 5.198 4.550 -0.000 0.000 0.331 576 Y C 1.329 177.240 175.900 0.019 0.000 1.211 576 Y CA -1.483 56.627 58.100 0.018 0.000 1.346 576 Y CB 1.190 39.678 38.460 0.047 0.000 1.271 576 Y HN 0.541 nan 8.280 nan 0.000 0.538 577 L N 3.091 124.428 121.223 0.189 0.000 2.362 577 L HA 0.372 4.712 4.340 -0.000 0.000 0.275 577 L C -0.503 176.414 176.870 0.078 0.000 0.998 577 L CA -0.731 54.172 54.840 0.105 0.000 0.820 577 L CB 1.557 43.658 42.059 0.070 0.000 1.270 577 L HN 0.778 nan 8.230 nan 0.000 0.415 578 C N 2.673 122.011 119.300 0.063 0.000 2.580 578 C HA 0.542 5.001 4.460 -0.000 0.000 0.371 578 C C 1.559 176.567 174.990 0.031 0.000 1.308 578 C CA 0.204 59.248 59.018 0.043 0.000 2.428 578 C CB 1.172 28.936 27.740 0.041 0.000 2.529 578 C HN 1.016 nan 8.230 nan 0.000 0.657 579 A N 2.523 125.356 122.820 0.021 0.000 1.896 579 A HA 0.156 4.476 4.320 -0.000 0.000 0.213 579 A C 1.984 179.577 177.584 0.015 0.000 1.306 579 A CA 1.358 53.405 52.037 0.017 0.000 0.626 579 A CB -1.246 17.761 19.000 0.012 0.000 0.994 579 A HN 1.106 nan 8.150 nan 0.000 0.475 580 S N -0.011 115.697 115.700 0.014 0.000 2.327 580 S HA 0.152 4.622 4.470 -0.000 0.000 0.157 580 S C 0.929 175.538 174.600 0.014 0.000 1.227 580 S CA 0.390 58.597 58.200 0.012 0.000 1.907 580 S CB -0.345 62.861 63.200 0.010 0.000 0.563 580 S HN 0.351 nan 8.310 nan 0.000 0.377 581 R N 1.420 121.929 120.500 0.014 0.000 2.865 581 R HA 0.396 4.736 4.340 -0.000 0.000 0.370 581 R C -0.764 175.547 176.300 0.018 0.000 1.168 581 R CA -0.228 55.881 56.100 0.015 0.000 1.058 581 R CB -0.283 30.025 30.300 0.012 0.000 1.419 581 R HN 0.543 nan 8.270 nan 0.000 0.580 582 N N 2.626 121.339 118.700 0.022 0.000 2.714 582 N HA -0.169 4.571 4.740 -0.000 0.000 0.252 582 N C -0.577 174.947 175.510 0.024 0.000 1.014 582 N CA 1.639 54.706 53.050 0.027 0.000 0.735 582 N CB -0.647 37.858 38.487 0.030 0.000 0.924 582 N HN 0.628 nan 8.380 nan 0.000 0.540 583 D N -2.305 118.106 120.400 0.018 0.000 2.783 583 D HA 0.075 4.715 4.640 -0.000 0.000 0.306 583 D C 0.361 176.667 176.300 0.010 0.000 1.633 583 D CA -0.323 53.686 54.000 0.015 0.000 0.796 583 D CB -0.893 39.916 40.800 0.014 0.000 1.230 583 D HN 0.139 nan 8.370 nan 0.000 0.441 584 C N 1.275 120.580 119.300 0.008 0.000 2.767 584 C HA 0.574 5.033 4.460 -0.000 0.000 0.353 584 C C 1.070 176.059 174.990 -0.002 0.000 1.376 584 C CA -0.025 58.994 59.018 0.002 0.000 2.284 584 C CB 0.470 28.209 27.740 -0.003 0.000 2.535 584 C HN 0.519 nan 8.230 nan 0.000 0.745 585 T N 0.701 115.253 114.554 -0.005 0.000 2.791 585 T HA 0.589 4.939 4.350 -0.000 0.000 0.288 585 T C -0.659 174.029 174.700 -0.019 0.000 0.999 585 T CA -0.433 61.663 62.100 -0.007 0.000 0.952 585 T CB 0.310 69.178 68.868 0.001 0.000 0.938 585 T HN 0.398 nan 8.240 nan 0.000 0.444 586 I N 4.423 124.972 120.570 -0.036 0.000 2.315 586 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 586 I C -0.055 176.020 176.117 -0.070 0.000 1.006 586 I CA -0.724 60.538 61.300 -0.064 0.000 1.265 586 I CB 0.367 38.310 38.000 -0.096 0.000 1.387 586 I HN 0.836 nan 8.210 nan 0.000 0.475 587 D N 5.011 125.365 120.400 -0.076 0.000 2.645 587 D HA 0.155 4.795 4.640 -0.000 0.000 0.228 587 D C 0.459 176.634 176.300 -0.208 0.000 1.148 587 D CA -0.780 53.155 54.000 -0.109 0.000 0.860 587 D CB 2.434 43.213 40.800 -0.036 0.000 1.548 587 D HN 0.436 nan 8.370 nan 0.000 0.460 588 K N 0.312 120.486 120.400 -0.376 0.000 2.184 588 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 588 K C 0.676 176.930 176.600 -0.577 0.000 1.048 588 K CA 1.837 57.776 56.287 -0.580 0.000 0.931 588 K CB -0.294 31.657 32.500 -0.915 0.000 0.718 588 K HN 0.406 nan 8.250 nan 0.000 0.465 589 F N -0.445 119.489 119.950 -0.026 0.000 2.727 589 F HA 0.219 4.746 4.527 -0.000 0.000 0.302 589 F C 1.242 177.026 175.800 -0.027 0.000 1.097 589 F CA 0.059 58.045 58.000 -0.023 0.000 1.330 589 F CB 0.485 39.475 39.000 -0.017 0.000 1.084 589 F HN -0.070 nan 8.300 nan 0.000 0.578 590 R N -0.325 120.209 120.500 0.056 0.000 2.519 590 R HA 0.141 4.481 4.340 -0.000 0.000 0.375 590 R C 1.730 178.008 176.300 -0.036 0.000 0.926 590 R CA -0.114 56.002 56.100 0.027 0.000 1.166 590 R CB 0.285 30.608 30.300 0.038 0.000 1.626 590 R HN 0.204 nan 8.270 nan 0.000 0.529 591 R N 0.989 121.441 120.500 -0.079 0.000 2.193 591 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 591 R C 1.246 177.471 176.300 -0.124 0.000 1.110 591 R CA 1.024 57.041 56.100 -0.139 0.000 0.988 591 R CB -0.187 29.999 30.300 -0.190 0.000 0.871 591 R HN -0.002 nan 8.270 nan 0.000 0.458 592 K N 0.580 120.941 120.400 -0.064 0.000 2.155 592 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 592 K C 1.278 177.850 176.600 -0.048 0.000 1.052 592 K CA 1.083 57.346 56.287 -0.040 0.000 0.948 592 K CB -0.125 32.371 32.500 -0.006 0.000 0.728 592 K HN 0.190 nan 8.250 nan 0.000 0.448 593 N N 1.204 119.881 118.700 -0.038 0.000 1.997 593 N HA -0.171 4.569 4.740 -0.000 0.000 0.198 593 N C 0.895 176.375 175.510 -0.050 0.000 1.070 593 N CA 1.002 54.033 53.050 -0.031 0.000 0.864 593 N CB -0.664 37.813 38.487 -0.017 0.000 1.066 593 N HN 0.134 nan 8.380 nan 0.000 0.425 594 C N 2.873 122.140 119.300 -0.056 0.000 2.146 594 C HA 0.401 4.861 4.460 -0.000 0.000 0.338 594 C C -1.289 173.647 174.990 -0.091 0.000 1.074 594 C CA -1.916 57.069 59.018 -0.055 0.000 1.527 594 C CB -0.395 27.331 27.740 -0.023 0.000 1.915 594 C HN 0.297 nan 8.230 nan 0.000 0.453 595 P HA -0.143 nan 4.420 nan 0.000 0.214 595 P C 1.975 179.283 177.300 0.014 0.000 1.163 595 P CA 1.523 64.469 63.100 -0.257 0.000 0.883 595 P CB 0.122 31.179 31.700 -1.072 0.000 0.788 596 S N -1.165 114.590 115.700 0.092 0.000 2.404 596 S HA -0.292 4.178 4.470 -0.000 0.000 0.230 596 S C 2.082 176.766 174.600 0.140 0.000 1.046 596 S CA 2.095 60.414 58.200 0.199 0.000 1.135 596 S CB -1.382 61.906 63.200 0.146 0.000 1.056 596 S HN 0.141 nan 8.310 nan 0.000 0.426 597 C N 1.755 121.097 119.300 0.070 0.000 2.367 597 C HA -0.133 4.327 4.460 -0.000 0.000 0.276 597 C C 2.853 177.867 174.990 0.039 0.000 1.195 597 C CA 1.557 60.603 59.018 0.047 0.000 1.756 597 C CB -1.756 25.992 27.740 0.014 0.000 2.046 597 C HN 0.766 nan 8.230 nan 0.000 0.453 598 R N 0.607 121.093 120.500 -0.024 0.000 2.154 598 R HA -0.241 4.099 4.340 -0.000 0.000 0.236 598 R C 2.251 178.555 176.300 0.007 0.000 1.121 598 R CA 2.473 58.504 56.100 -0.116 0.000 0.915 598 R CB -0.884 29.188 30.300 -0.380 0.000 0.856 598 R HN 0.578 nan 8.270 nan 0.000 0.431 599 L N 0.973 122.306 121.223 0.183 0.000 2.021 599 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 599 L C 2.874 179.928 176.870 0.307 0.000 1.074 599 L CA 2.328 57.387 54.840 0.365 0.000 0.760 599 L CB -0.465 41.896 42.059 0.504 0.000 0.889 599 L HN 0.336 nan 8.230 nan 0.000 0.433 600 R N 0.022 120.682 120.500 0.267 0.000 2.103 600 R HA -0.281 4.059 4.340 -0.000 0.000 0.242 600 R C 2.474 178.898 176.300 0.206 0.000 1.142 600 R CA 2.251 58.501 56.100 0.251 0.000 0.960 600 R CB -0.346 30.045 30.300 0.152 0.000 0.858 600 R HN 0.408 nan 8.270 nan 0.000 0.439 601 K N -0.084 120.393 120.400 0.129 0.000 2.113 601 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 601 K C 2.017 178.682 176.600 0.109 0.000 1.047 601 K CA 1.850 58.189 56.287 0.088 0.000 0.928 601 K CB -0.125 32.394 32.500 0.031 0.000 0.716 601 K HN 0.323 nan 8.250 nan 0.000 0.446 602 C N -0.098 119.286 119.300 0.140 0.000 2.491 602 C HA -0.129 4.330 4.460 -0.000 0.000 0.283 602 C C 2.370 177.453 174.990 0.154 0.000 1.238 602 C CA 0.669 59.774 59.018 0.145 0.000 1.735 602 C CB -1.182 26.727 27.740 0.281 0.000 2.080 602 C HN 0.503 nan 8.230 nan 0.000 0.463 603 Y N 1.048 121.500 120.300 0.254 0.000 2.228 603 Y HA -0.233 4.316 4.550 -0.000 0.000 0.285 603 Y C 2.480 178.451 175.900 0.118 0.000 1.178 603 Y CA 2.057 60.275 58.100 0.198 0.000 1.202 603 Y CB -0.590 37.957 38.460 0.145 0.000 0.974 603 Y HN 0.498 nan 8.280 nan 0.000 0.527 604 E N -0.757 119.586 120.200 0.239 0.000 2.072 604 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 604 E C 2.268 178.927 176.600 0.100 0.000 0.982 604 E CA 0.740 57.226 56.400 0.144 0.000 0.803 604 E CB -0.220 29.546 29.700 0.110 0.000 0.755 604 E HN 0.396 nan 8.360 nan 0.000 0.453 605 A N -0.015 122.855 122.820 0.082 0.000 2.225 605 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 605 A C 1.600 179.207 177.584 0.038 0.000 1.164 605 A CA 1.183 53.247 52.037 0.044 0.000 0.710 605 A CB -0.528 18.486 19.000 0.024 0.000 0.780 605 A HN 0.418 nan 8.150 nan 0.000 0.473 606 G N -2.092 106.747 108.800 0.066 0.000 2.130 606 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 606 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 606 G C 0.188 175.099 174.900 0.018 0.000 0.999 606 G CA 0.286 45.422 45.100 0.060 0.000 0.686 606 G HN 0.383 nan 8.290 nan 0.000 0.515 607 M N -0.370 119.206 119.600 -0.041 0.000 2.043 607 M HA 0.586 5.066 4.480 -0.000 0.000 0.272 607 M C 0.950 177.175 176.300 -0.125 0.000 1.279 607 M CA 1.537 56.705 55.300 -0.221 0.000 1.109 607 M CB 1.036 33.276 32.600 -0.600 0.000 1.377 607 M HN 0.529 nan 8.290 nan 0.000 0.469 608 T N -1.257 113.165 114.554 -0.219 0.000 2.669 608 T HA 0.301 4.651 4.350 -0.000 0.000 0.305 608 T C -0.520 174.238 174.700 0.097 0.000 1.838 608 T CA -0.876 61.260 62.100 0.060 0.000 0.978 608 T CB 0.305 69.236 68.868 0.105 0.000 1.851 608 T HN 0.601 nan 8.240 nan 0.000 0.503 609 L N 0.822 122.154 121.223 0.182 0.000 2.537 609 L HA 0.516 4.856 4.340 -0.000 0.000 0.224 609 L C 1.846 178.816 176.870 0.167 0.000 1.065 609 L CA 0.637 55.596 54.840 0.198 0.000 0.860 609 L CB 0.511 42.666 42.059 0.161 0.000 1.086 609 L HN 1.050 nan 8.230 nan 0.000 0.482 610 G N -0.530 108.347 108.800 0.128 0.000 2.789 610 G HA2 0.227 4.187 3.960 -0.000 0.000 0.218 610 G HA3 0.227 4.187 3.960 -0.000 0.000 0.218 610 G C 0.351 175.297 174.900 0.077 0.000 0.980 610 G CA -0.044 45.112 45.100 0.094 0.000 0.848 610 G HN 0.528 nan 8.290 nan 0.000 0.591 611 A N 0.000 122.872 122.820 0.086 0.000 0.000 611 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 611 A CA 0.000 52.079 52.037 0.070 0.000 0.000 611 A CB 0.000 19.034 19.000 0.057 0.000 0.000 611 A HN 0.000 nan 8.150 nan 0.000 0.000