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 3dxd_1_C DATA FIRST_RESID 543 DATA SEQUENCE FQVYYLGNVP VAKPVGVDVI NGALESVLSS SSREQWTPSH VSVAPATLTI DATA SEQUENCE LHQQTEAVLG ECRVRFLSFL AVGRDVHTFA FIMAAGPASF CCHMFWCEPN DATA SEQUENCE AASLSEAVQA ACMLRYQKCL DAR 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 543 F HA 0.000 nan 4.527 nan 0.000 0.279 543 F C 0.000 175.822 175.800 0.037 0.000 0.967 543 F CA 0.000 58.027 58.000 0.045 0.000 1.383 543 F CB 0.000 39.007 39.000 0.011 0.000 1.145 544 Q N 4.467 123.956 119.800 -0.518 0.000 2.315 544 Q HA 0.781 5.120 4.340 -0.002 0.000 0.273 544 Q C -2.162 173.535 176.000 -0.505 0.000 1.053 544 Q CA -0.666 54.824 55.803 -0.521 0.000 0.817 544 Q CB 2.701 31.299 28.738 -0.233 0.000 1.326 544 Q HN 0.473 nan 8.270 nan 0.000 0.423 545 V N 4.277 123.867 119.914 -0.540 0.000 2.581 545 V HA 0.570 4.689 4.120 -0.002 0.000 0.303 545 V C -1.148 174.762 176.094 -0.306 0.000 1.041 545 V CA -0.567 61.588 62.300 -0.242 0.000 0.907 545 V CB 1.396 33.142 31.823 -0.128 0.000 0.994 545 V HN 0.746 nan 8.190 nan 0.000 0.442 546 Y N 2.723 123.191 120.300 0.281 0.000 2.350 546 Y HA 0.453 5.002 4.550 -0.002 0.000 0.338 546 Y C -0.437 175.618 175.900 0.259 0.000 0.961 546 Y CA -0.829 57.429 58.100 0.264 0.000 1.100 546 Y CB 1.413 40.053 38.460 0.300 0.000 1.179 546 Y HN 0.607 nan 8.280 nan 0.000 0.454 547 Y N 4.232 124.628 120.300 0.161 0.000 2.436 547 Y HA 0.194 4.743 4.550 -0.002 0.000 0.336 547 Y C 0.346 176.135 175.900 -0.185 0.000 1.049 547 Y CA -0.717 57.316 58.100 -0.111 0.000 1.294 547 Y CB 0.575 38.995 38.460 -0.067 0.000 1.179 547 Y HN 0.734 nan 8.280 nan 0.000 0.520 548 L N 5.191 126.038 121.223 -0.627 0.000 2.529 548 L HA 0.298 4.636 4.340 -0.002 0.000 0.223 548 L C 1.206 177.621 176.870 -0.759 0.000 1.113 548 L CA 0.573 55.033 54.840 -0.634 0.000 0.861 548 L CB -0.595 41.122 42.059 -0.571 0.000 1.012 548 L HN 0.959 nan 8.230 nan 0.000 0.461 549 G N 1.162 109.114 108.800 -1.413 0.000 2.483 549 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.521 549 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.521 549 G C -1.227 173.203 174.900 -0.783 0.000 1.278 549 G CA -0.323 44.095 45.100 -1.137 0.000 0.965 549 G HN 0.448 nan 8.290 nan 0.000 0.504 550 N N -1.735 116.666 118.700 -0.498 0.000 2.262 550 N HA 0.822 5.560 4.740 -0.002 0.000 0.295 550 N C -0.479 174.842 175.510 -0.315 0.000 1.161 550 N CA -0.215 52.548 53.050 -0.478 0.000 0.767 550 N CB 2.563 40.613 38.487 -0.727 0.000 1.499 550 N HN 1.926 nan 8.380 nan 0.000 0.476 551 V N -3.424 116.329 119.914 -0.268 0.000 3.049 551 V HA 0.775 4.893 4.120 -0.002 0.000 0.309 551 V C -2.951 173.073 176.094 -0.116 0.000 1.148 551 V CA -2.303 59.898 62.300 -0.164 0.000 0.990 551 V CB 1.788 33.532 31.823 -0.132 0.000 1.039 551 V HN 0.600 nan 8.190 nan 0.000 0.430 552 P HA 0.431 nan 4.420 nan 0.000 0.269 552 P C -0.555 176.747 177.300 0.003 0.000 1.209 552 P CA 0.063 63.151 63.100 -0.020 0.000 0.776 552 P CB 0.995 32.686 31.700 -0.015 0.000 0.876 553 V N -1.281 118.669 119.914 0.061 0.000 3.102 553 V HA 0.798 4.916 4.120 -0.002 0.000 0.312 553 V C 0.696 176.869 176.094 0.133 0.000 1.135 553 V CA -0.540 61.796 62.300 0.060 0.000 1.022 553 V CB 1.408 33.247 31.823 0.026 0.000 1.056 553 V HN 0.441 nan 8.190 nan 0.000 0.436 554 A N 1.034 123.897 122.820 0.072 0.000 2.132 554 A HA 0.394 4.712 4.320 -0.002 0.000 0.213 554 A C 0.914 178.534 177.584 0.060 0.000 1.154 554 A CA 0.676 52.771 52.037 0.098 0.000 0.753 554 A CB -0.132 18.886 19.000 0.030 0.000 0.826 554 A HN 0.835 nan 8.150 nan 0.000 0.469 555 K N -1.082 119.229 120.400 -0.148 0.000 2.443 555 K HA 0.376 4.695 4.320 -0.002 0.000 0.251 555 K C -2.366 173.737 176.600 -0.829 0.000 0.972 555 K CA -1.870 54.139 56.287 -0.463 0.000 0.833 555 K CB 2.532 34.853 32.500 -0.297 0.000 1.317 555 K HN -0.180 nan 8.250 nan 0.000 0.441 556 P HA -0.041 nan 4.420 nan 0.000 0.231 556 P C 0.037 177.131 177.300 -0.344 0.000 1.168 556 P CA 0.551 63.149 63.100 -0.835 0.000 0.779 556 P CB 0.241 31.517 31.700 -0.707 0.000 0.844 557 V N -4.793 114.851 119.914 -0.450 0.000 3.078 557 V HA 0.967 5.086 4.120 -0.002 0.000 0.311 557 V C -0.688 174.871 176.094 -0.891 0.000 1.138 557 V CA -0.545 61.314 62.300 -0.734 0.000 1.007 557 V CB 1.466 33.002 31.823 -0.478 0.000 1.045 557 V HN 0.265 nan 8.190 nan 0.000 0.432 558 G N 1.141 108.996 108.800 -1.575 0.000 2.873 558 G HA2 0.321 4.280 3.960 -0.002 0.000 0.507 558 G HA3 0.321 4.280 3.960 -0.002 0.000 0.507 558 G C -0.129 174.505 174.900 -0.443 0.000 1.440 558 G CA 0.292 44.919 45.100 -0.788 0.000 1.016 558 G HN 2.134 nan 8.290 nan 0.000 0.615 559 V N -0.105 119.760 119.914 -0.081 0.000 2.469 559 V HA -0.100 4.019 4.120 -0.002 0.000 0.251 559 V C 2.504 178.615 176.094 0.028 0.000 1.064 559 V CA 2.614 64.988 62.300 0.122 0.000 1.066 559 V CB -0.482 31.436 31.823 0.157 0.000 0.667 559 V HN 0.886 nan 8.190 nan 0.000 0.461 560 D N 1.159 121.539 120.400 -0.034 0.000 2.149 560 D HA -0.173 4.465 4.640 -0.002 0.000 0.198 560 D C 2.061 178.336 176.300 -0.040 0.000 0.990 560 D CA 1.874 55.854 54.000 -0.034 0.000 0.839 560 D CB -0.697 40.074 40.800 -0.050 0.000 0.948 560 D HN 0.461 nan 8.370 nan 0.000 0.460 561 V N 1.576 121.442 119.914 -0.079 0.000 2.270 561 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 561 V C 2.788 178.866 176.094 -0.028 0.000 1.043 561 V CA 1.806 64.061 62.300 -0.075 0.000 1.014 561 V CB -0.694 31.044 31.823 -0.142 0.000 0.645 561 V HN 0.275 nan 8.190 nan 0.000 0.447 562 I N -0.371 120.207 120.570 0.014 0.000 2.286 562 I HA -0.147 4.022 4.170 -0.002 0.000 0.248 562 I C 2.021 178.151 176.117 0.022 0.000 1.115 562 I CA 1.778 63.103 61.300 0.042 0.000 1.392 562 I CB -0.979 37.094 38.000 0.122 0.000 1.065 562 I HN 0.155 nan 8.210 nan 0.000 0.418 563 N N 1.655 120.374 118.700 0.031 0.000 2.188 563 N HA -0.061 4.677 4.740 -0.002 0.000 0.184 563 N C 1.988 177.506 175.510 0.013 0.000 1.018 563 N CA 1.531 54.599 53.050 0.029 0.000 0.858 563 N CB -0.560 37.949 38.487 0.037 0.000 0.989 563 N HN 0.628 nan 8.380 nan 0.000 0.426 564 G N 0.922 109.721 108.800 -0.001 0.000 2.459 564 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 564 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 564 G C 1.665 176.555 174.900 -0.017 0.000 1.183 564 G CA 1.286 46.380 45.100 -0.010 0.000 0.776 564 G HN 0.426 nan 8.290 nan 0.000 0.552 565 A N 0.402 123.207 122.820 -0.026 0.000 1.902 565 A HA 0.107 4.425 4.320 -0.002 0.000 0.217 565 A C 2.482 180.035 177.584 -0.052 0.000 1.181 565 A CA 1.367 53.376 52.037 -0.048 0.000 0.623 565 A CB -0.428 18.533 19.000 -0.064 0.000 0.818 565 A HN 0.357 nan 8.150 nan 0.000 0.443 566 L N -0.751 120.453 121.223 -0.031 0.000 1.994 566 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 566 L C 2.650 179.523 176.870 0.005 0.000 1.071 566 L CA 1.835 56.666 54.840 -0.015 0.000 0.745 566 L CB -0.634 41.441 42.059 0.026 0.000 0.892 566 L HN 0.461 nan 8.230 nan 0.000 0.431 567 E N -0.691 119.520 120.200 0.017 0.000 2.085 567 E HA -0.251 4.097 4.350 -0.002 0.000 0.194 567 E C 2.342 178.945 176.600 0.006 0.000 0.994 567 E CA 1.548 57.962 56.400 0.024 0.000 0.801 567 E CB -0.121 29.592 29.700 0.023 0.000 0.743 567 E HN 0.321 nan 8.360 nan 0.000 0.453 568 S N 0.150 115.843 115.700 -0.012 0.000 2.356 568 S HA -0.135 4.334 4.470 -0.002 0.000 0.223 568 S C 2.111 176.692 174.600 -0.032 0.000 1.032 568 S CA 1.082 59.268 58.200 -0.023 0.000 1.005 568 S CB -0.177 63.003 63.200 -0.034 0.000 0.867 568 S HN 0.185 nan 8.310 nan 0.000 0.449 569 V N 1.648 121.530 119.914 -0.053 0.000 2.427 569 V HA -0.046 4.073 4.120 -0.002 0.000 0.248 569 V C 2.215 178.292 176.094 -0.029 0.000 1.051 569 V CA 1.796 64.053 62.300 -0.072 0.000 1.048 569 V CB -0.465 31.271 31.823 -0.145 0.000 0.666 569 V HN 0.555 nan 8.190 nan 0.000 0.456 570 L N 0.579 121.801 121.223 -0.002 0.000 2.083 570 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 570 L C 2.747 179.647 176.870 0.051 0.000 1.083 570 L CA 1.896 56.770 54.840 0.058 0.000 0.752 570 L CB -0.761 41.350 42.059 0.087 0.000 0.899 570 L HN 0.577 nan 8.230 nan 0.000 0.433 571 S N -0.870 114.843 115.700 0.023 0.000 2.399 571 S HA -0.145 4.323 4.470 -0.002 0.000 0.231 571 S C 1.846 176.447 174.600 0.002 0.000 1.022 571 S CA 1.110 59.317 58.200 0.010 0.000 0.983 571 S CB -0.446 62.756 63.200 0.003 0.000 0.803 571 S HN 0.504 nan 8.310 nan 0.000 0.480 572 S N 0.757 116.457 115.700 0.000 0.000 2.572 572 S HA 0.428 4.897 4.470 -0.002 0.000 0.228 572 S C 0.413 175.012 174.600 -0.001 0.000 0.963 572 S CA -0.131 58.064 58.200 -0.009 0.000 0.939 572 S CB -0.297 62.891 63.200 -0.020 0.000 0.804 572 S HN 0.740 nan 8.310 nan 0.000 0.480 573 S N 0.736 116.451 115.700 0.025 0.000 2.618 573 S HA 0.806 5.275 4.470 -0.002 0.000 0.277 573 S C -0.578 174.021 174.600 -0.001 0.000 1.138 573 S CA -0.585 57.640 58.200 0.040 0.000 0.844 573 S CB 1.561 64.839 63.200 0.130 0.000 1.127 573 S HN 0.490 nan 8.310 nan 0.000 0.474 574 S N 0.303 115.938 115.700 -0.109 0.000 2.621 574 S HA 0.529 4.998 4.470 -0.002 0.000 0.302 574 S C 0.747 174.949 174.600 -0.663 0.000 1.093 574 S CA -1.228 56.798 58.200 -0.290 0.000 1.017 574 S CB 1.330 64.384 63.200 -0.244 0.000 1.077 574 S HN 0.753 nan 8.310 nan 0.000 0.517 575 R N 0.535 120.391 120.500 -1.074 0.000 2.200 575 R HA -0.111 4.227 4.340 -0.002 0.000 0.234 575 R C 1.084 176.724 176.300 -1.100 0.000 1.127 575 R CA 1.500 56.462 56.100 -1.896 0.000 0.989 575 R CB -0.412 28.914 30.300 -1.623 0.000 0.869 575 R HN 0.693 nan 8.270 nan 0.000 0.459 576 E N 0.766 120.604 120.200 -0.603 0.000 2.274 576 E HA -0.133 4.215 4.350 -0.002 0.000 0.194 576 E C 1.637 178.117 176.600 -0.199 0.000 0.996 576 E CA 0.889 57.095 56.400 -0.324 0.000 0.840 576 E CB 0.034 29.602 29.700 -0.220 0.000 0.772 576 E HN 0.411 nan 8.360 nan 0.000 0.491 577 Q N -0.645 119.033 119.800 -0.203 0.000 2.432 577 Q HA -0.030 4.309 4.340 -0.002 0.000 0.205 577 Q C -0.263 175.822 176.000 0.141 0.000 0.945 577 Q CA 0.042 55.833 55.803 -0.020 0.000 0.924 577 Q CB 0.144 28.885 28.738 0.005 0.000 1.016 577 Q HN 0.250 nan 8.270 nan 0.000 0.503 578 W N 2.228 123.469 121.300 -0.098 0.000 2.303 578 W HA 0.104 4.763 4.660 -0.002 0.000 0.318 578 W C 0.077 176.663 176.519 0.111 0.000 1.362 578 W CA -0.734 56.583 57.345 -0.047 0.000 1.234 578 W CB -0.112 29.236 29.460 -0.186 0.000 1.248 578 W HN -0.203 nan 8.180 nan 0.000 0.546 579 T N 7.009 121.764 114.554 0.336 0.000 2.743 579 T HA 0.121 4.470 4.350 -0.002 0.000 0.290 579 T C -2.049 172.770 174.700 0.199 0.000 0.908 579 T CA -1.035 61.187 62.100 0.203 0.000 1.092 579 T CB 0.110 69.059 68.868 0.135 0.000 0.882 579 T HN 0.013 nan 8.240 nan 0.000 0.531 580 P HA 0.224 nan 4.420 nan 0.000 0.268 580 P C -0.373 176.836 177.300 -0.152 0.000 1.204 580 P CA -0.123 62.952 63.100 -0.043 0.000 0.768 580 P CB 0.709 32.416 31.700 0.011 0.000 0.842 581 S N 1.477 117.118 115.700 -0.098 0.000 2.703 581 S HA 0.714 5.183 4.470 -0.002 0.000 0.273 581 S C -1.123 173.524 174.600 0.079 0.000 1.178 581 S CA -0.873 57.324 58.200 -0.004 0.000 0.838 581 S CB 1.379 64.568 63.200 -0.020 0.000 1.178 581 S HN 0.800 nan 8.310 nan 0.000 0.494 582 H N -2.266 116.796 119.070 -0.013 0.000 3.016 582 H HA 0.831 5.385 4.556 -0.002 0.000 0.362 582 H C -1.688 173.642 175.328 0.003 0.000 1.233 582 H CA -1.331 54.709 56.048 -0.014 0.000 1.124 582 H CB 1.236 31.000 29.762 0.003 0.000 1.850 582 H HN 0.532 nan 8.280 nan 0.000 0.549 583 V N 1.556 121.451 119.914 -0.030 0.000 2.398 583 V HA 0.345 4.463 4.120 -0.002 0.000 0.286 583 V C 0.116 176.195 176.094 -0.025 0.000 1.026 583 V CA -0.692 61.550 62.300 -0.095 0.000 0.868 583 V CB 1.386 33.121 31.823 -0.148 0.000 0.982 583 V HN 0.862 nan 8.190 nan 0.000 0.443 584 S N 4.457 120.122 115.700 -0.059 0.000 2.399 584 S HA 0.468 4.936 4.470 -0.002 0.000 0.301 584 S C -0.468 174.108 174.600 -0.041 0.000 1.093 584 S CA -0.443 57.752 58.200 -0.009 0.000 1.077 584 S CB 0.425 63.618 63.200 -0.012 0.000 0.980 584 S HN 0.502 nan 8.310 nan 0.000 0.494 585 V N 5.144 125.032 119.914 -0.043 0.000 2.350 585 V HA 0.742 4.861 4.120 -0.002 0.000 0.276 585 V C 0.449 176.510 176.094 -0.055 0.000 1.028 585 V CA -0.449 61.808 62.300 -0.072 0.000 0.860 585 V CB 0.658 32.424 31.823 -0.095 0.000 0.990 585 V HN 0.955 nan 8.190 nan 0.000 0.453 586 A N 6.226 129.013 122.820 -0.055 0.000 2.413 586 A HA 0.858 5.177 4.320 -0.002 0.000 0.307 586 A C -2.061 175.495 177.584 -0.047 0.000 1.087 586 A CA -1.785 50.227 52.037 -0.042 0.000 0.750 586 A CB 1.693 20.677 19.000 -0.028 0.000 1.296 586 A HN 0.570 nan 8.150 nan 0.000 0.423 587 P HA -0.191 nan 4.420 nan 0.000 0.217 587 P C 1.489 178.772 177.300 -0.029 0.000 1.148 587 P CA 2.410 65.490 63.100 -0.034 0.000 0.828 587 P CB 0.244 31.929 31.700 -0.025 0.000 0.783 588 A N -1.270 121.537 122.820 -0.021 0.000 1.874 588 A HA 0.074 4.393 4.320 -0.002 0.000 0.214 588 A C 1.185 178.765 177.584 -0.006 0.000 1.189 588 A CA 1.804 53.837 52.037 -0.008 0.000 0.615 588 A CB -0.939 18.062 19.000 0.002 0.000 0.830 588 A HN 0.342 nan 8.150 nan 0.000 0.443 589 T N -3.086 111.455 114.554 -0.021 0.000 2.894 589 T HA 0.646 4.995 4.350 -0.002 0.000 0.309 589 T C -0.927 173.738 174.700 -0.059 0.000 1.208 589 T CA -0.740 61.345 62.100 -0.025 0.000 1.016 589 T CB 1.178 70.044 68.868 -0.003 0.000 1.192 589 T HN 0.161 nan 8.240 nan 0.000 0.491 590 L N 1.680 122.854 121.223 -0.082 0.000 2.317 590 L HA 0.676 5.015 4.340 -0.002 0.000 0.281 590 L C -0.170 176.669 176.870 -0.052 0.000 1.024 590 L CA -0.833 53.948 54.840 -0.099 0.000 0.810 590 L CB 2.017 43.960 42.059 -0.193 0.000 1.240 590 L HN 0.798 nan 8.230 nan 0.000 0.427 591 T N 3.537 118.059 114.554 -0.052 0.000 2.809 591 T HA 0.554 4.903 4.350 -0.002 0.000 0.284 591 T C -0.097 174.550 174.700 -0.088 0.000 0.992 591 T CA -0.331 61.738 62.100 -0.052 0.000 0.957 591 T CB 1.164 70.006 68.868 -0.043 0.000 0.942 591 T HN 0.276 nan 8.240 nan 0.000 0.439 592 I N 4.360 124.879 120.570 -0.085 0.000 2.312 592 I HA 0.369 4.538 4.170 -0.002 0.000 0.291 592 I C -0.501 175.521 176.117 -0.159 0.000 1.031 592 I CA -0.530 60.689 61.300 -0.134 0.000 1.293 592 I CB 0.464 38.326 38.000 -0.230 0.000 1.403 592 I HN 0.346 nan 8.210 nan 0.000 0.484 593 L N 5.565 126.645 121.223 -0.238 0.000 2.365 593 L HA 0.437 4.776 4.340 -0.002 0.000 0.273 593 L C 0.282 177.107 176.870 -0.075 0.000 1.000 593 L CA -0.864 53.870 54.840 -0.177 0.000 0.819 593 L CB 1.356 43.245 42.059 -0.285 0.000 1.284 593 L HN 0.505 nan 8.230 nan 0.000 0.418 594 H N 2.586 121.652 119.070 -0.008 0.000 2.972 594 H HA -0.060 4.495 4.556 -0.002 0.000 0.343 594 H C 0.772 176.167 175.328 0.111 0.000 1.054 594 H CA 0.895 56.981 56.048 0.064 0.000 1.412 594 H CB 1.119 30.925 29.762 0.073 0.000 1.385 594 H HN 0.788 nan 8.280 nan 0.000 0.600 595 Q N 2.643 122.600 119.800 0.262 0.000 1.978 595 Q HA -0.275 4.064 4.340 -0.002 0.000 0.211 595 Q C 1.844 178.004 176.000 0.267 0.000 1.013 595 Q CA 2.540 58.501 55.803 0.263 0.000 0.869 595 Q CB 0.019 28.855 28.738 0.165 0.000 0.953 595 Q HN 0.822 nan 8.270 nan 0.000 0.415 596 Q N -1.080 118.877 119.800 0.263 0.000 2.387 596 Q HA -0.063 4.276 4.340 -0.002 0.000 0.208 596 Q C 2.077 178.145 176.000 0.113 0.000 0.935 596 Q CA 1.395 57.286 55.803 0.146 0.000 0.891 596 Q CB 0.077 28.879 28.738 0.106 0.000 1.007 596 Q HN 0.602 nan 8.270 nan 0.000 0.548 597 T N -0.769 113.834 114.554 0.082 0.000 2.881 597 T HA -0.106 4.242 4.350 -0.002 0.000 0.270 597 T C 0.400 175.142 174.700 0.070 0.000 1.068 597 T CA 1.253 63.370 62.100 0.028 0.000 1.131 597 T CB -0.126 68.693 68.868 -0.082 0.000 0.871 597 T HN 0.458 nan 8.240 nan 0.000 0.479 598 E N 0.144 120.426 120.200 0.137 0.000 2.971 598 E HA -0.179 4.170 4.350 -0.002 0.000 0.278 598 E C 0.360 177.013 176.600 0.089 0.000 1.009 598 E CA 0.719 57.199 56.400 0.134 0.000 0.862 598 E CB -2.467 27.308 29.700 0.125 0.000 1.436 598 E HN 0.944 nan 8.360 nan 0.000 0.434 599 A N 0.526 123.404 122.820 0.096 0.000 2.462 599 A HA 0.344 4.663 4.320 -0.002 0.000 0.243 599 A C 0.766 178.393 177.584 0.071 0.000 1.076 599 A CA -0.073 52.007 52.037 0.072 0.000 0.773 599 A CB 0.688 19.724 19.000 0.060 0.000 1.010 599 A HN 0.076 nan 8.150 nan 0.000 0.493 600 V N 4.366 124.306 119.914 0.044 0.000 2.439 600 V HA 0.035 4.154 4.120 -0.002 0.000 0.271 600 V C 1.121 177.239 176.094 0.039 0.000 1.040 600 V CA 0.351 62.665 62.300 0.024 0.000 1.002 600 V CB 0.343 32.176 31.823 0.017 0.000 1.000 600 V HN 0.827 nan 8.190 nan 0.000 0.477 601 L N 4.330 125.563 121.223 0.016 0.000 2.354 601 L HA 0.457 4.796 4.340 -0.002 0.000 0.212 601 L C 1.102 177.981 176.870 0.016 0.000 1.091 601 L CA 0.809 55.668 54.840 0.031 0.000 0.828 601 L CB -0.046 42.005 42.059 -0.013 0.000 0.973 601 L HN 0.783 nan 8.230 nan 0.000 0.461 602 G N -0.401 108.382 108.800 -0.028 0.000 2.576 602 G HA2 0.457 4.416 3.960 -0.002 0.000 0.290 602 G HA3 0.457 4.416 3.960 -0.002 0.000 0.290 602 G C -2.023 172.879 174.900 0.003 0.000 1.442 602 G CA -0.352 44.761 45.100 0.022 0.000 0.792 602 G HN -0.110 nan 8.290 nan 0.000 0.491 603 E N -0.980 119.235 120.200 0.025 0.000 2.308 603 E HA 0.582 4.930 4.350 -0.002 0.000 0.275 603 E C -1.431 175.189 176.600 0.033 0.000 0.890 603 E CA -0.685 55.725 56.400 0.017 0.000 0.754 603 E CB 1.992 31.702 29.700 0.016 0.000 1.207 603 E HN 0.611 nan 8.360 nan 0.000 0.426 604 C N 3.561 122.877 119.300 0.027 0.000 2.431 604 C HA 0.500 4.958 4.460 -0.002 0.000 0.321 604 C C -0.240 174.783 174.990 0.054 0.000 1.202 604 C CA -0.840 58.213 59.018 0.058 0.000 1.398 604 C CB 0.936 28.724 27.740 0.080 0.000 2.047 604 C HN 0.759 nan 8.230 nan 0.000 0.465 605 R N 1.960 122.537 120.500 0.128 0.000 2.370 605 R HA 0.210 4.549 4.340 -0.002 0.000 0.309 605 R C 1.032 177.413 176.300 0.136 0.000 1.059 605 R CA -0.208 55.992 56.100 0.167 0.000 0.981 605 R CB 0.624 31.122 30.300 0.330 0.000 0.972 605 R HN 0.687 nan 8.270 nan 0.000 0.437 606 V N 3.778 123.709 119.914 0.028 0.000 2.380 606 V HA -0.318 3.801 4.120 -0.002 0.000 0.251 606 V C 2.487 178.562 176.094 -0.033 0.000 1.063 606 V CA 2.050 64.333 62.300 -0.029 0.000 1.055 606 V CB -0.621 31.170 31.823 -0.054 0.000 0.657 606 V HN 0.755 nan 8.190 nan 0.000 0.455 607 R N -0.561 119.891 120.500 -0.079 0.000 2.200 607 R HA -0.166 4.173 4.340 -0.002 0.000 0.234 607 R C 1.603 177.626 176.300 -0.462 0.000 1.127 607 R CA 1.810 57.740 56.100 -0.282 0.000 0.989 607 R CB -0.139 29.912 30.300 -0.415 0.000 0.869 607 R HN 0.515 nan 8.270 nan 0.000 0.459 608 F N 0.013 120.004 119.950 0.067 0.000 2.653 608 F HA 0.236 4.762 4.527 -0.002 0.000 0.304 608 F C 0.414 176.298 175.800 0.140 0.000 1.092 608 F CA -0.526 57.536 58.000 0.102 0.000 1.279 608 F CB 0.351 39.409 39.000 0.097 0.000 1.044 608 F HN -0.085 nan 8.300 nan 0.000 0.564 609 L N 1.174 122.525 121.223 0.213 0.000 2.433 609 L HA 0.092 4.430 4.340 -0.002 0.000 0.275 609 L C 1.391 178.372 176.870 0.186 0.000 1.128 609 L CA 0.079 55.040 54.840 0.202 0.000 0.875 609 L CB 0.690 42.777 42.059 0.048 0.000 1.171 609 L HN 0.225 nan 8.230 nan 0.000 0.463 610 S N 4.693 120.546 115.700 0.255 0.000 2.456 610 S HA 0.160 4.628 4.470 -0.002 0.000 0.224 610 S C 0.100 174.856 174.600 0.260 0.000 1.035 610 S CA -0.171 58.159 58.200 0.216 0.000 0.940 610 S CB 0.145 63.471 63.200 0.210 0.000 0.799 610 S HN 0.496 nan 8.310 nan 0.000 0.508 611 F N 1.148 121.152 119.950 0.090 0.000 2.665 611 F HA 0.640 5.166 4.527 -0.002 0.000 0.308 611 F C -2.236 173.630 175.800 0.110 0.000 1.112 611 F CA -1.607 56.431 58.000 0.063 0.000 0.972 611 F CB 1.760 40.771 39.000 0.019 0.000 1.295 611 F HN 0.165 nan 8.300 nan 0.000 0.440 612 L N 2.358 123.191 121.223 -0.650 0.000 2.465 612 L HA 1.107 5.446 4.340 -0.002 0.000 0.257 612 L C -1.474 175.032 176.870 -0.606 0.000 0.988 612 L CA -0.753 53.864 54.840 -0.373 0.000 0.827 612 L CB 1.645 43.699 42.059 -0.009 0.000 1.397 612 L HN 0.923 nan 8.230 nan 0.000 0.410 613 A N 1.104 123.784 122.820 -0.233 0.000 2.610 613 A HA 0.820 5.139 4.320 -0.002 0.000 0.291 613 A C -1.415 176.239 177.584 0.116 0.000 1.086 613 A CA -0.671 51.324 52.037 -0.071 0.000 0.677 613 A CB 1.551 20.566 19.000 0.026 0.000 1.278 613 A HN 0.721 nan 8.150 nan 0.000 0.414 614 V N 1.355 121.354 119.914 0.142 0.000 2.509 614 V HA 0.555 4.674 4.120 -0.002 0.000 0.284 614 V C 1.344 177.491 176.094 0.088 0.000 1.047 614 V CA 0.366 62.754 62.300 0.148 0.000 0.952 614 V CB 1.186 33.062 31.823 0.089 0.000 0.988 614 V HN 1.303 nan 8.190 nan 0.000 0.469 615 G N 3.539 112.385 108.800 0.076 0.000 2.683 615 G HA2 0.174 4.132 3.960 -0.002 0.000 0.260 615 G HA3 0.174 4.132 3.960 -0.002 0.000 0.260 615 G C 0.844 175.773 174.900 0.048 0.000 1.238 615 G CA -0.432 44.706 45.100 0.063 0.000 0.934 615 G HN 0.585 nan 8.290 nan 0.000 0.534 616 R N -0.310 120.222 120.500 0.053 0.000 2.096 616 R HA -0.026 4.313 4.340 -0.002 0.000 0.235 616 R C 0.748 177.074 176.300 0.043 0.000 1.127 616 R CA 0.404 56.532 56.100 0.046 0.000 0.968 616 R CB -0.483 29.848 30.300 0.051 0.000 0.861 616 R HN 0.568 nan 8.270 nan 0.000 0.440 617 D N 1.124 121.561 120.400 0.062 0.000 2.339 617 D HA -0.030 4.608 4.640 -0.002 0.000 0.256 617 D C 1.000 177.274 176.300 -0.043 0.000 1.214 617 D CA 0.023 54.059 54.000 0.060 0.000 0.877 617 D CB 1.492 42.389 40.800 0.161 0.000 1.111 617 D HN -0.231 nan 8.370 nan 0.000 0.478 618 V N 4.788 124.629 119.914 -0.121 0.000 2.828 618 V HA -0.244 3.875 4.120 -0.002 0.000 0.260 618 V C 1.291 177.157 176.094 -0.379 0.000 1.101 618 V CA 1.803 63.968 62.300 -0.225 0.000 1.123 618 V CB -0.674 31.005 31.823 -0.240 0.000 0.704 618 V HN 0.576 nan 8.190 nan 0.000 0.493 619 H N -0.243 118.579 119.070 -0.412 0.000 2.529 619 H HA 0.063 4.618 4.556 -0.002 0.000 0.277 619 H C 1.226 176.204 175.328 -0.584 0.000 0.999 619 H CA 0.870 56.473 56.048 -0.742 0.000 1.256 619 H CB -0.164 28.547 29.762 -1.751 0.000 1.402 619 H HN 0.588 nan 8.280 nan 0.000 0.566 620 T N -1.498 112.924 114.554 -0.220 0.000 2.882 620 T HA 0.353 4.702 4.350 -0.002 0.000 0.287 620 T C -0.582 174.218 174.700 0.168 0.000 0.992 620 T CA -0.782 61.319 62.100 0.001 0.000 1.076 620 T CB 1.361 70.267 68.868 0.063 0.000 0.961 620 T HN 0.104 nan 8.240 nan 0.000 0.490 621 F N 1.538 121.554 119.950 0.111 0.000 2.576 621 F HA 0.765 5.291 4.527 -0.002 0.000 0.313 621 F C -1.071 174.897 175.800 0.280 0.000 1.078 621 F CA -1.204 56.895 58.000 0.164 0.000 0.921 621 F CB 1.628 40.717 39.000 0.148 0.000 1.232 621 F HN 1.059 nan 8.300 nan 0.000 0.459 622 A N 4.942 127.364 122.820 -0.663 0.000 2.549 622 A HA 0.768 5.087 4.320 -0.002 0.000 0.297 622 A C -2.036 175.209 177.584 -0.565 0.000 1.061 622 A CA -0.524 51.228 52.037 -0.476 0.000 0.690 622 A CB 0.979 19.881 19.000 -0.163 0.000 1.287 622 A HN 1.019 nan 8.150 nan 0.000 0.402 623 F N 0.090 119.858 119.950 -0.303 0.000 2.563 623 F HA 0.877 5.403 4.527 -0.002 0.000 0.316 623 F C -0.984 174.891 175.800 0.124 0.000 1.076 623 F CA -1.319 56.624 58.000 -0.095 0.000 0.921 623 F CB 1.175 40.145 39.000 -0.050 0.000 1.209 623 F HN 0.381 nan 8.300 nan 0.000 0.462 624 I N 4.613 125.413 120.570 0.384 0.000 2.359 624 I HA 0.323 4.492 4.170 -0.002 0.000 0.294 624 I C -0.501 175.888 176.117 0.452 0.000 0.987 624 I CA -0.708 60.792 61.300 0.334 0.000 1.225 624 I CB 1.607 39.763 38.000 0.259 0.000 1.366 624 I HN 0.496 nan 8.210 nan 0.000 0.466 625 M N 4.728 124.599 119.600 0.452 0.000 2.336 625 M HA 0.392 4.871 4.480 -0.002 0.000 0.342 625 M C -0.002 176.549 176.300 0.418 0.000 1.128 625 M CA -0.716 54.853 55.300 0.448 0.000 1.016 625 M CB 1.613 34.485 32.600 0.453 0.000 1.665 625 M HN 0.608 nan 8.290 nan 0.000 0.445 626 A N 2.709 125.782 122.820 0.422 0.000 2.671 626 A HA 0.516 4.835 4.320 -0.002 0.000 0.306 626 A C 1.207 178.856 177.584 0.109 0.000 1.473 626 A CA 0.074 52.310 52.037 0.332 0.000 1.155 626 A CB -0.502 18.749 19.000 0.418 0.000 1.123 626 A HN 0.980 nan 8.150 nan 0.000 0.545 627 A N 2.217 125.044 122.820 0.013 0.000 2.067 627 A HA 0.417 4.736 4.320 -0.002 0.000 0.219 627 A C 1.246 178.746 177.584 -0.141 0.000 1.158 627 A CA 1.482 53.492 52.037 -0.045 0.000 0.661 627 A CB -0.127 18.860 19.000 -0.021 0.000 0.801 627 A HN 1.525 nan 8.150 nan 0.000 0.452 628 G N -3.215 105.472 108.800 -0.188 0.000 2.600 628 G HA2 0.449 4.407 3.960 -0.002 0.000 0.293 628 G HA3 0.449 4.407 3.960 -0.002 0.000 0.293 628 G C -2.415 172.361 174.900 -0.208 0.000 1.408 628 G CA -0.253 44.736 45.100 -0.185 0.000 0.782 628 G HN -0.154 nan 8.290 nan 0.000 0.482 629 P HA -0.042 nan 4.420 nan 0.000 0.216 629 P C 1.011 178.224 177.300 -0.145 0.000 1.154 629 P CA 2.495 65.555 63.100 -0.066 0.000 0.865 629 P CB 0.310 31.991 31.700 -0.032 0.000 0.789 630 A N -2.450 120.207 122.820 -0.273 0.000 2.585 630 A HA 0.450 4.769 4.320 -0.002 0.000 0.281 630 A C 0.194 177.444 177.584 -0.557 0.000 0.945 630 A CA 0.007 51.863 52.037 -0.302 0.000 1.031 630 A CB 0.075 19.033 19.000 -0.069 0.000 1.221 630 A HN 0.063 nan 8.150 nan 0.000 0.496 631 S N -0.004 115.150 115.700 -0.911 0.000 2.672 631 S HA 0.803 5.272 4.470 -0.002 0.000 0.291 631 S C -1.602 172.508 174.600 -0.816 0.000 1.145 631 S CA -0.306 57.499 58.200 -0.659 0.000 1.013 631 S CB 0.346 63.363 63.200 -0.305 0.000 1.017 631 S HN 0.247 nan 8.310 nan 0.000 0.487 632 F N 2.660 122.627 119.950 0.028 0.000 2.540 632 F HA 0.657 5.183 4.527 -0.002 0.000 0.317 632 F C 0.162 175.975 175.800 0.021 0.000 1.104 632 F CA -0.953 57.073 58.000 0.044 0.000 0.913 632 F CB 1.592 40.615 39.000 0.038 0.000 1.170 632 F HN 0.596 nan 8.300 nan 0.000 0.450 633 C N 3.270 122.695 119.300 0.209 0.000 2.431 633 C HA 0.718 5.177 4.460 -0.002 0.000 0.321 633 C C -0.684 174.325 174.990 0.032 0.000 1.202 633 C CA -0.895 58.160 59.018 0.061 0.000 1.398 633 C CB 0.041 27.800 27.740 0.032 0.000 2.047 633 C HN 1.029 nan 8.230 nan 0.000 0.465 634 C N 7.554 126.790 119.300 -0.107 0.000 2.273 634 C HA 0.584 5.042 4.460 -0.002 0.000 0.328 634 C C -0.099 174.668 174.990 -0.370 0.000 1.275 634 C CA -0.206 58.725 59.018 -0.146 0.000 1.704 634 C CB -0.721 26.963 27.740 -0.095 0.000 2.326 634 C HN 0.951 nan 8.230 nan 0.000 0.517 635 H N 5.818 124.613 119.070 -0.459 0.000 2.467 635 H HA 0.478 5.033 4.556 -0.002 0.000 0.326 635 H C -0.436 174.576 175.328 -0.527 0.000 1.094 635 H CA -0.038 55.685 56.048 -0.542 0.000 1.253 635 H CB 1.450 30.699 29.762 -0.855 0.000 1.439 635 H HN 0.596 nan 8.280 nan 0.000 0.479 636 M N 3.116 122.403 119.600 -0.523 0.000 2.457 636 M HA 0.388 4.866 4.480 -0.002 0.000 0.300 636 M C -1.441 174.482 176.300 -0.628 0.000 1.141 636 M CA -0.545 54.512 55.300 -0.406 0.000 0.901 636 M CB 2.148 34.563 32.600 -0.309 0.000 1.687 636 M HN 0.335 nan 8.290 nan 0.000 0.449 637 F N 1.041 121.044 119.950 0.088 0.000 2.588 637 F HA 0.513 5.039 4.527 -0.002 0.000 0.310 637 F C -1.124 174.768 175.800 0.155 0.000 1.082 637 F CA -0.737 57.375 58.000 0.186 0.000 0.929 637 F CB 1.643 40.849 39.000 0.345 0.000 1.254 637 F HN 0.543 nan 8.300 nan 0.000 0.455 638 W N 3.639 124.998 121.300 0.099 0.000 2.475 638 W HA 0.620 5.279 4.660 -0.001 0.000 0.317 638 W C -1.769 174.917 176.519 0.279 0.000 1.046 638 W CA -0.969 56.413 57.345 0.062 0.000 1.215 638 W CB 1.711 30.977 29.460 -0.323 0.000 1.335 638 W HN 0.453 nan 8.180 nan 0.000 0.471 639 C N 5.532 124.811 119.300 -0.035 0.000 2.369 639 C HA 0.407 4.866 4.460 -0.002 0.000 0.322 639 C C -0.075 174.949 174.990 0.057 0.000 1.258 639 C CA -0.655 58.390 59.018 0.045 0.000 1.487 639 C CB 1.378 29.128 27.740 0.016 0.000 2.165 639 C HN 0.471 nan 8.230 nan 0.000 0.483 640 E N 3.620 123.921 120.200 0.168 0.000 2.179 640 E HA 0.276 4.625 4.350 -0.002 0.000 0.275 640 E C -1.732 174.991 176.600 0.205 0.000 0.945 640 E CA -1.661 54.884 56.400 0.242 0.000 0.792 640 E CB 1.811 31.698 29.700 0.312 0.000 1.125 640 E HN 0.425 nan 8.360 nan 0.000 0.397 641 P HA -0.100 nan 4.420 nan 0.000 0.225 641 P C -0.234 177.114 177.300 0.079 0.000 1.156 641 P CA 1.037 64.249 63.100 0.188 0.000 0.787 641 P CB 0.440 32.220 31.700 0.133 0.000 0.802 642 N N -2.590 116.115 118.700 0.009 0.000 3.116 642 N HA 0.387 5.126 4.740 -0.002 0.000 0.244 642 N C -0.134 175.331 175.510 -0.075 0.000 1.485 642 N CA -0.532 52.423 53.050 -0.158 0.000 0.884 642 N CB -0.146 38.215 38.487 -0.210 0.000 1.415 642 N HN -0.217 nan 8.380 nan 0.000 0.524 643 A N -0.818 121.935 122.820 -0.111 0.000 2.238 643 A HA 0.493 4.812 4.320 -0.002 0.000 0.208 643 A C 1.780 179.299 177.584 -0.108 0.000 1.177 643 A CA 0.874 52.872 52.037 -0.065 0.000 0.804 643 A CB -1.210 17.802 19.000 0.020 0.000 0.823 643 A HN 0.839 nan 8.150 nan 0.000 0.482 644 A N 0.729 123.495 122.820 -0.089 0.000 1.877 644 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 644 A C 2.541 180.047 177.584 -0.130 0.000 1.186 644 A CA 2.205 54.183 52.037 -0.099 0.000 0.620 644 A CB -0.930 18.024 19.000 -0.077 0.000 0.822 644 A HN 0.956 nan 8.150 nan 0.000 0.443 645 S N -0.466 115.170 115.700 -0.106 0.000 2.383 645 S HA -0.113 4.355 4.470 -0.002 0.000 0.227 645 S C 1.884 176.374 174.600 -0.183 0.000 1.026 645 S CA 1.368 59.490 58.200 -0.131 0.000 0.981 645 S CB -0.618 62.499 63.200 -0.139 0.000 0.818 645 S HN 0.418 nan 8.310 nan 0.000 0.472 646 L N 3.012 124.107 121.223 -0.212 0.000 2.017 646 L HA -0.029 4.310 4.340 -0.002 0.000 0.208 646 L C 2.682 179.132 176.870 -0.700 0.000 1.073 646 L CA 2.320 56.917 54.840 -0.405 0.000 0.745 646 L CB -1.295 40.495 42.059 -0.449 0.000 0.894 646 L HN 0.593 nan 8.230 nan 0.000 0.432 647 S N -1.391 113.838 115.700 -0.785 0.000 2.383 647 S HA -0.196 4.273 4.470 -0.002 0.000 0.227 647 S C 1.811 176.229 174.600 -0.303 0.000 1.026 647 S CA 1.231 58.989 58.200 -0.736 0.000 0.981 647 S CB -0.699 62.333 63.200 -0.279 0.000 0.818 647 S HN 0.630 nan 8.310 nan 0.000 0.472 648 E N 1.650 121.711 120.200 -0.232 0.000 2.106 648 E HA 0.073 4.422 4.350 -0.002 0.000 0.192 648 E C 2.410 178.919 176.600 -0.151 0.000 0.984 648 E CA 0.873 57.182 56.400 -0.152 0.000 0.806 648 E CB -0.405 29.222 29.700 -0.122 0.000 0.750 648 E HN 0.711 nan 8.360 nan 0.000 0.458 649 A N 0.813 123.520 122.820 -0.188 0.000 1.877 649 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 649 A C 2.469 179.958 177.584 -0.159 0.000 1.186 649 A CA 1.197 53.137 52.037 -0.162 0.000 0.620 649 A CB -0.634 18.264 19.000 -0.170 0.000 0.822 649 A HN 0.124 nan 8.150 nan 0.000 0.443 650 V N 0.044 119.836 119.914 -0.205 0.000 2.358 650 V HA -0.298 3.821 4.120 -0.002 0.000 0.246 650 V C 2.700 178.733 176.094 -0.101 0.000 1.047 650 V CA 2.206 64.414 62.300 -0.153 0.000 1.035 650 V CB -0.835 30.928 31.823 -0.099 0.000 0.658 650 V HN 0.766 nan 8.190 nan 0.000 0.452 651 Q N 0.076 119.823 119.800 -0.088 0.000 2.096 651 Q HA -0.246 4.093 4.340 -0.002 0.000 0.204 651 Q C 2.265 178.225 176.000 -0.067 0.000 0.982 651 Q CA 2.112 57.873 55.803 -0.071 0.000 0.850 651 Q CB -0.275 28.422 28.738 -0.070 0.000 0.901 651 Q HN 0.634 nan 8.270 nan 0.000 0.422 652 A N 0.768 123.543 122.820 -0.074 0.000 1.902 652 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 652 A C 2.303 179.856 177.584 -0.051 0.000 1.181 652 A CA 1.737 53.738 52.037 -0.059 0.000 0.623 652 A CB -1.032 17.927 19.000 -0.067 0.000 0.818 652 A HN 0.575 nan 8.150 nan 0.000 0.443 653 A N -0.677 122.103 122.820 -0.067 0.000 1.883 653 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 653 A C 2.335 179.892 177.584 -0.044 0.000 1.186 653 A CA 1.856 53.856 52.037 -0.061 0.000 0.624 653 A CB -1.437 17.511 19.000 -0.088 0.000 0.822 653 A HN 0.649 nan 8.150 nan 0.000 0.444 654 C N -1.000 118.270 119.300 -0.050 0.000 2.413 654 C HA -0.154 4.305 4.460 -0.002 0.000 0.276 654 C C 2.866 177.864 174.990 0.013 0.000 1.248 654 C CA 1.446 60.447 59.018 -0.029 0.000 1.742 654 C CB -1.450 26.260 27.740 -0.051 0.000 2.017 654 C HN 0.656 nan 8.230 nan 0.000 0.481 655 M N 0.438 120.041 119.600 0.005 0.000 2.086 655 M HA -0.134 4.345 4.480 -0.002 0.000 0.261 655 M C 2.104 178.448 176.300 0.073 0.000 1.067 655 M CA 1.835 57.164 55.300 0.048 0.000 1.116 655 M CB -0.487 32.122 32.600 0.015 0.000 1.348 655 M HN 0.333 nan 8.290 nan 0.000 0.407 656 L N -0.840 120.398 121.223 0.025 0.000 2.093 656 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 656 L C 2.666 179.544 176.870 0.013 0.000 1.085 656 L CA 0.920 55.766 54.840 0.010 0.000 0.755 656 L CB -0.593 41.460 42.059 -0.011 0.000 0.904 656 L HN 0.216 nan 8.230 nan 0.000 0.435 657 R N -0.251 120.260 120.500 0.020 0.000 2.081 657 R HA -0.248 4.091 4.340 -0.002 0.000 0.235 657 R C 2.311 178.643 176.300 0.052 0.000 1.131 657 R CA 1.625 57.735 56.100 0.017 0.000 0.960 657 R CB -0.889 29.413 30.300 0.003 0.000 0.856 657 R HN 0.316 nan 8.270 nan 0.000 0.436 658 Y N 0.819 121.091 120.300 -0.047 0.000 2.181 658 Y HA -0.224 4.325 4.550 -0.002 0.000 0.288 658 Y C 2.201 178.080 175.900 -0.035 0.000 1.146 658 Y CA 2.227 60.301 58.100 -0.042 0.000 1.164 658 Y CB -0.523 37.916 38.460 -0.036 0.000 0.982 658 Y HN 0.231 nan 8.280 nan 0.000 0.515 659 Q N 0.839 120.573 119.800 -0.110 0.000 2.050 659 Q HA -0.180 4.158 4.340 -0.002 0.000 0.202 659 Q C 2.160 178.061 176.000 -0.165 0.000 0.980 659 Q CA 2.244 57.937 55.803 -0.183 0.000 0.840 659 Q CB -0.244 28.451 28.738 -0.072 0.000 0.898 659 Q HN 0.430 nan 8.270 nan 0.000 0.424 660 K N -0.487 119.855 120.400 -0.097 0.000 2.044 660 K HA -0.203 4.116 4.320 -0.002 0.000 0.210 660 K C 2.399 178.940 176.600 -0.098 0.000 1.049 660 K CA 1.459 57.699 56.287 -0.078 0.000 0.927 660 K CB -0.754 31.718 32.500 -0.047 0.000 0.713 660 K HN 0.469 nan 8.250 nan 0.000 0.443 661 C N 1.103 120.332 119.300 -0.117 0.000 2.432 661 C HA 0.005 4.464 4.460 -0.002 0.000 0.280 661 C C 2.392 177.276 174.990 -0.177 0.000 1.353 661 C CA 0.232 59.179 59.018 -0.119 0.000 1.766 661 C CB -0.947 26.749 27.740 -0.074 0.000 1.924 661 C HN 0.349 nan 8.230 nan 0.000 0.509 662 L N 0.475 121.527 121.223 -0.285 0.000 2.131 662 L HA 0.016 4.354 4.340 -0.002 0.000 0.206 662 L C 2.465 179.243 176.870 -0.153 0.000 1.087 662 L CA 1.422 56.105 54.840 -0.262 0.000 0.767 662 L CB -0.711 41.123 42.059 -0.375 0.000 0.917 662 L HN 0.255 nan 8.230 nan 0.000 0.441 663 D N 0.660 120.981 120.400 -0.131 0.000 2.144 663 D HA -0.147 4.492 4.640 -0.002 0.000 0.199 663 D C 2.213 178.474 176.300 -0.065 0.000 0.984 663 D CA 1.484 55.432 54.000 -0.085 0.000 0.834 663 D CB 0.040 40.797 40.800 -0.072 0.000 0.955 663 D HN 0.275 nan 8.370 nan 0.000 0.465 664 A N 0.510 123.290 122.820 -0.066 0.000 2.015 664 A HA -0.084 4.235 4.320 -0.002 0.000 0.219 664 A C 1.431 178.990 177.584 -0.042 0.000 1.163 664 A CA 0.921 52.930 52.037 -0.047 0.000 0.646 664 A CB 0.027 19.001 19.000 -0.043 0.000 0.806 664 A HN 0.099 nan 8.150 nan 0.000 0.448 665 R N 0.000 120.469 120.500 -0.052 0.000 2.786 665 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 665 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 665 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 665 R HN 0.000 nan 8.270 nan 0.000 0.535