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 2cm6_1_A DATA FIRST_RESID 524 DATA SEQUENCE MALYEEEQVE RIXXXEERGK ILVSLMYSTQ QGGLIVGIIR CVHLAAMDAN DATA SEQUENCE GYSDPFVKLW LKPXXXKKAK HKTQIKKKTL NPEFNEEFFY DIKHSDLAKK DATA SEQUENCE SLDISVWDYD IGKSNDYIGG CQLGISAKGE RLKHWYECLK NKDKKIERWH DATA SEQUENCE QLQNE 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 524 M HA 0.000 nan 4.480 nan 0.000 0.227 524 M C 0.000 176.273 176.300 -0.045 0.000 1.140 524 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 524 M CB 0.000 32.567 32.600 -0.056 0.000 1.302 525 A N 1.836 124.613 122.820 -0.072 0.000 2.346 525 A HA 0.495 4.812 4.320 -0.006 0.000 0.252 525 A C 0.922 178.483 177.584 -0.037 0.000 1.089 525 A CA -0.058 51.972 52.037 -0.012 0.000 0.797 525 A CB 0.142 19.204 19.000 0.103 0.000 1.047 525 A HN 1.199 nan 8.150 nan 0.000 0.494 526 L N 1.119 122.373 121.223 0.053 0.000 1.971 526 L HA -0.235 4.101 4.340 -0.006 0.000 0.215 526 L C 2.285 179.184 176.870 0.049 0.000 1.072 526 L CA 3.097 57.968 54.840 0.053 0.000 0.758 526 L CB -1.356 40.751 42.059 0.080 0.000 0.889 526 L HN 0.898 nan 8.230 nan 0.000 0.433 527 Y N -0.047 120.257 120.300 0.008 0.000 2.315 527 Y HA -0.159 4.388 4.550 -0.006 0.000 0.288 527 Y C 2.006 177.916 175.900 0.016 0.000 1.154 527 Y CA 1.621 59.726 58.100 0.008 0.000 1.229 527 Y CB -1.131 37.332 38.460 0.005 0.000 0.980 527 Y HN 0.446 nan 8.280 nan 0.000 0.540 528 E N 0.591 120.382 120.200 -0.681 0.000 2.274 528 E HA -0.139 4.207 4.350 -0.006 0.000 0.194 528 E C 1.696 178.176 176.600 -0.201 0.000 0.996 528 E CA 0.969 57.046 56.400 -0.540 0.000 0.840 528 E CB -0.099 29.290 29.700 -0.519 0.000 0.772 528 E HN 0.731 nan 8.360 nan 0.000 0.491 529 E N 0.766 120.897 120.200 -0.115 0.000 2.338 529 E HA -0.131 4.216 4.350 -0.006 0.000 0.197 529 E C 1.092 177.695 176.600 0.006 0.000 1.007 529 E CA 0.632 57.012 56.400 -0.034 0.000 0.849 529 E CB 0.128 29.828 29.700 -0.002 0.000 0.774 529 E HN 0.284 nan 8.360 nan 0.000 0.506 530 E N 0.138 120.346 120.200 0.013 0.000 2.501 530 E HA 0.083 4.430 4.350 -0.006 0.000 0.201 530 E C -0.082 176.560 176.600 0.070 0.000 1.016 530 E CA -0.048 56.387 56.400 0.059 0.000 0.920 530 E CB 0.590 30.337 29.700 0.078 0.000 1.023 530 E HN 0.189 nan 8.360 nan 0.000 0.474 531 Q N 0.838 120.663 119.800 0.042 0.000 2.309 531 Q HA 0.484 4.821 4.340 -0.006 0.000 0.264 531 Q C -0.968 175.053 176.000 0.035 0.000 1.008 531 Q CA -0.581 55.254 55.803 0.053 0.000 0.853 531 Q CB 3.039 31.804 28.738 0.045 0.000 1.314 531 Q HN -0.097 nan 8.270 nan 0.000 0.448 532 V N 1.360 121.300 119.914 0.044 0.000 2.498 532 V HA 0.442 4.559 4.120 -0.006 0.000 0.283 532 V C -0.801 175.312 176.094 0.031 0.000 1.015 532 V CA -0.512 61.805 62.300 0.029 0.000 0.867 532 V CB 1.451 33.289 31.823 0.025 0.000 1.025 532 V HN 0.840 nan 8.190 nan 0.000 0.441 533 E N 4.195 124.411 120.200 0.026 0.000 2.199 533 E HA 0.803 5.149 4.350 -0.006 0.000 0.265 533 E C -0.004 176.605 176.600 0.015 0.000 0.882 533 E CA -0.957 55.458 56.400 0.026 0.000 0.759 533 E CB 1.941 nan 29.700 nan 0.000 1.148 533 E HN 0.663 nan 8.360 nan 0.000 0.412 534 R N -1.055 119.451 120.500 0.011 0.000 1.507 534 R HA 0.050 4.386 4.340 -0.006 0.000 0.404 534 R C -0.218 176.092 176.300 0.017 0.000 1.291 534 R CA 1.042 57.149 56.100 0.011 0.000 1.082 534 R CB -2.170 28.138 30.300 0.013 0.000 3.235 534 R HN 1.955 nan 8.270 nan 0.000 0.491 540 E N -1.272 118.911 120.200 -0.029 0.000 2.399 540 E HA -0.199 4.148 4.350 -0.006 0.000 0.273 540 E C 0.602 177.185 176.600 -0.029 0.000 1.059 540 E CA 1.557 57.938 56.400 -0.030 0.000 0.789 540 E CB -2.935 nan 29.700 nan 0.000 1.327 540 E HN 0.756 nan 8.360 nan 0.000 0.398 541 R N -0.660 119.820 120.500 -0.034 0.000 2.290 541 R HA 0.493 4.830 4.340 -0.006 0.000 0.197 541 R C 1.603 177.890 176.300 -0.022 0.000 0.913 541 R CA 0.717 56.784 56.100 -0.056 0.000 1.040 541 R CB 0.991 31.225 30.300 -0.110 0.000 0.992 541 R HN 1.747 nan 8.270 nan 0.000 0.500 542 G N 1.614 110.422 108.800 0.014 0.000 2.434 542 G HA2 -0.154 3.803 3.960 -0.006 0.000 0.671 542 G HA3 -0.154 3.803 3.960 -0.006 0.000 0.671 542 G C -1.535 173.402 174.900 0.062 0.000 1.280 542 G CA -0.644 44.489 45.100 0.055 0.000 0.975 542 G HN 0.157 nan 8.290 nan 0.000 0.510 543 K N -1.213 119.242 120.400 0.092 0.000 2.512 543 K HA 0.832 5.149 4.320 -0.006 0.000 0.263 543 K C -1.181 175.625 176.600 0.343 0.000 0.966 543 K CA -1.117 55.275 56.287 0.175 0.000 0.851 543 K CB 2.919 35.487 32.500 0.113 0.000 1.395 543 K HN 1.202 nan 8.250 nan 0.000 0.440 544 I N 1.894 122.718 120.570 0.423 0.000 2.545 544 I HA 0.303 4.470 4.170 -0.006 0.000 0.292 544 I C -1.559 174.744 176.117 0.310 0.000 1.040 544 I CA -1.513 60.027 61.300 0.399 0.000 1.068 544 I CB 1.843 39.995 38.000 0.253 0.000 1.251 544 I HN 0.702 nan 8.210 nan 0.000 0.424 545 L N 8.806 130.009 121.223 -0.033 0.000 2.261 545 L HA 0.514 4.850 4.340 -0.006 0.000 0.289 545 L C -1.145 175.637 176.870 -0.147 0.000 1.059 545 L CA -0.016 54.515 54.840 -0.515 0.000 0.816 545 L CB 1.028 42.377 42.059 -1.183 0.000 1.191 545 L HN 0.376 nan 8.230 nan 0.000 0.431 546 V N 3.980 123.884 119.914 -0.016 0.000 2.555 546 V HA 0.681 4.797 4.120 -0.006 0.000 0.302 546 V C -0.022 176.189 176.094 0.195 0.000 1.038 546 V CA -0.451 61.949 62.300 0.168 0.000 0.887 546 V CB 1.919 33.959 31.823 0.361 0.000 0.991 546 V HN 0.875 nan 8.190 nan 0.000 0.434 547 S N 5.110 120.912 115.700 0.170 0.000 2.537 547 S HA 0.871 5.338 4.470 -0.006 0.000 0.301 547 S C -1.032 173.674 174.600 0.176 0.000 1.092 547 S CA -0.753 57.550 58.200 0.172 0.000 1.048 547 S CB 1.530 64.775 63.200 0.075 0.000 1.053 547 S HN 0.512 nan 8.310 nan 0.000 0.501 548 L N 2.664 123.982 121.223 0.157 0.000 2.385 548 L HA 0.646 4.983 4.340 -0.006 0.000 0.273 548 L C -0.620 176.269 176.870 0.032 0.000 0.990 548 L CA -0.474 54.386 54.840 0.034 0.000 0.821 548 L CB 2.060 44.023 42.059 -0.159 0.000 1.279 548 L HN 0.693 nan 8.230 nan 0.000 0.412 549 M N 3.281 122.897 119.600 0.027 0.000 2.224 549 M HA 0.337 4.813 4.480 -0.006 0.000 0.281 549 M C -1.891 174.434 176.300 0.041 0.000 1.025 549 M CA -0.583 54.738 55.300 0.034 0.000 0.954 549 M CB 2.225 34.844 32.600 0.032 0.000 1.639 549 M HN 0.525 nan 8.290 nan 0.000 0.461 550 Y N 2.943 123.225 120.300 -0.031 0.000 2.404 550 Y HA 0.342 4.889 4.550 -0.005 0.000 0.344 550 Y C -0.064 175.849 175.900 0.021 0.000 0.995 550 Y CA 0.482 58.581 58.100 -0.002 0.000 1.201 550 Y CB 0.997 39.464 38.460 0.012 0.000 1.151 550 Y HN 0.606 nan 8.280 nan 0.000 0.517 551 S N 4.300 119.770 115.700 -0.383 0.000 2.404 551 S HA 0.098 4.565 4.470 -0.006 0.000 0.309 551 S C 1.165 175.647 174.600 -0.197 0.000 1.076 551 S CA -0.069 58.022 58.200 -0.183 0.000 1.095 551 S CB 0.254 63.400 63.200 -0.091 0.000 0.972 551 S HN 0.942 nan 8.310 nan 0.000 0.484 552 T N 2.461 117.041 114.554 0.043 0.000 2.788 552 T HA -0.123 4.223 4.350 -0.006 0.000 0.268 552 T C 2.162 176.893 174.700 0.052 0.000 1.044 552 T CA 1.675 63.852 62.100 0.128 0.000 1.139 552 T CB -1.038 67.895 68.868 0.108 0.000 0.867 552 T HN 0.753 nan 8.240 nan 0.000 0.454 553 Q N 0.952 120.758 119.800 0.010 0.000 2.124 553 Q HA -0.066 4.270 4.340 -0.006 0.000 0.202 553 Q C 2.193 178.185 176.000 -0.012 0.000 0.977 553 Q CA 1.901 57.703 55.803 -0.003 0.000 0.850 553 Q CB -0.985 27.740 28.738 -0.021 0.000 0.901 553 Q HN 0.853 nan 8.270 nan 0.000 0.429 554 Q N -2.046 117.737 119.800 -0.028 0.000 2.384 554 Q HA 0.327 4.663 4.340 -0.006 0.000 0.207 554 Q C 0.765 176.829 176.000 0.108 0.000 0.904 554 Q CA 0.216 56.003 55.803 -0.027 0.000 0.933 554 Q CB 0.770 29.427 28.738 -0.136 0.000 1.077 554 Q HN 0.850 nan 8.270 nan 0.000 0.522 555 G N 0.520 109.352 108.800 0.054 0.000 2.256 555 G HA2 -0.144 3.813 3.960 -0.006 0.000 0.272 555 G HA3 -0.144 3.813 3.960 -0.006 0.000 0.272 555 G C 0.039 174.978 174.900 0.064 0.000 1.076 555 G CA 0.068 45.233 45.100 0.109 0.000 0.882 555 G HN 0.554 nan 8.290 nan 0.000 0.497 556 G N -1.661 106.932 108.800 -0.344 0.000 2.506 556 G HA2 0.648 4.605 3.960 -0.006 0.000 0.292 556 G HA3 0.648 4.605 3.960 -0.006 0.000 0.292 556 G C -1.227 173.268 174.900 -0.674 0.000 1.425 556 G CA -0.269 44.520 45.100 -0.519 0.000 0.788 556 G HN 1.288 nan 8.290 nan 0.000 0.490 557 L N 0.309 121.265 121.223 -0.445 0.000 2.292 557 L HA 0.769 5.106 4.340 -0.006 0.000 0.284 557 L C -0.528 176.309 176.870 -0.055 0.000 1.065 557 L CA -0.608 54.152 54.840 -0.133 0.000 0.806 557 L CB 0.937 43.031 42.059 0.058 0.000 1.175 557 L HN 0.373 nan 8.230 nan 0.000 0.431 558 I N 5.847 126.456 120.570 0.066 0.000 2.330 558 I HA 0.328 4.495 4.170 -0.006 0.000 0.289 558 I C -0.658 175.529 176.117 0.117 0.000 1.001 558 I CA -0.434 60.949 61.300 0.139 0.000 1.193 558 I CB 1.525 39.600 38.000 0.125 0.000 1.345 558 I HN 0.268 nan 8.210 nan 0.000 0.461 559 V N 5.594 125.602 119.914 0.158 0.000 2.394 559 V HA 0.621 4.738 4.120 -0.006 0.000 0.282 559 V C 0.601 176.813 176.094 0.196 0.000 1.031 559 V CA -0.541 61.883 62.300 0.206 0.000 0.881 559 V CB 1.435 33.443 31.823 0.308 0.000 0.982 559 V HN 0.849 nan 8.190 nan 0.000 0.451 560 G N 5.233 114.126 108.800 0.155 0.000 2.422 560 G HA2 0.622 4.579 3.960 -0.006 0.000 0.317 560 G HA3 0.622 4.579 3.960 -0.006 0.000 0.317 560 G C -0.724 174.266 174.900 0.150 0.000 1.210 560 G CA -0.468 44.698 45.100 0.110 0.000 0.930 560 G HN 0.456 nan 8.290 nan 0.000 0.468 561 I N 4.008 124.687 120.570 0.181 0.000 2.297 561 I HA 0.287 4.454 4.170 -0.006 0.000 0.291 561 I C 0.760 176.977 176.117 0.167 0.000 1.033 561 I CA -0.542 60.853 61.300 0.157 0.000 1.253 561 I CB 0.956 39.027 38.000 0.119 0.000 1.396 561 I HN 0.452 nan 8.210 nan 0.000 0.476 562 I N 6.038 126.688 120.570 0.133 0.000 2.681 562 I HA 0.100 4.267 4.170 -0.006 0.000 0.247 562 I C 0.985 177.227 176.117 0.209 0.000 1.091 562 I CA 0.497 61.865 61.300 0.113 0.000 1.442 562 I CB 0.187 38.177 38.000 -0.017 0.000 1.219 562 I HN 0.619 nan 8.210 nan 0.000 0.451 563 R N -0.907 119.715 120.500 0.204 0.000 2.741 563 R HA 0.609 4.945 4.340 -0.006 0.000 0.274 563 R C -1.879 174.628 176.300 0.344 0.000 1.029 563 R CA -0.848 55.421 56.100 0.281 0.000 0.880 563 R CB 1.353 31.747 30.300 0.156 0.000 1.264 563 R HN 0.011 nan 8.270 nan 0.000 0.465 564 C N 0.304 119.812 119.300 0.347 0.000 2.848 564 C HA 0.870 5.326 4.460 -0.006 0.000 0.317 564 C C -0.594 174.523 174.990 0.211 0.000 1.260 564 C CA -0.741 58.489 59.018 0.353 0.000 1.656 564 C CB 1.793 29.718 27.740 0.308 0.000 2.174 564 C HN 0.588 nan 8.230 nan 0.000 0.479 565 V N 1.525 121.494 119.914 0.092 0.000 2.925 565 V HA 0.581 4.698 4.120 -0.006 0.000 0.311 565 V C -0.533 175.422 176.094 -0.232 0.000 1.104 565 V CA -0.163 61.992 62.300 -0.242 0.000 0.954 565 V CB 1.413 32.925 31.823 -0.519 0.000 1.022 565 V HN 1.035 nan 8.190 nan 0.000 0.427 566 H N 3.161 122.235 119.070 0.007 0.000 2.713 566 H HA -0.146 4.407 4.556 -0.005 0.000 0.311 566 H C 0.042 175.371 175.328 0.001 0.000 1.175 566 H CA 0.882 56.924 56.048 -0.010 0.000 1.143 566 H CB -1.582 28.151 29.762 -0.050 0.000 1.434 566 H HN 0.460 nan 8.280 nan 0.000 0.418 567 L N -0.158 121.125 121.223 0.099 0.000 2.483 567 L HA 0.237 4.574 4.340 -0.006 0.000 0.275 567 L C 1.415 178.314 176.870 0.048 0.000 1.220 567 L CA 0.335 55.217 54.840 0.069 0.000 0.833 567 L CB 0.401 42.508 42.059 0.080 0.000 1.102 567 L HN 0.423 nan 8.230 nan 0.000 0.490 568 A N 2.380 125.205 122.820 0.008 0.000 2.511 568 A HA 0.453 4.769 4.320 -0.006 0.000 0.242 568 A C 0.333 177.922 177.584 0.010 0.000 1.069 568 A CA -0.112 51.920 52.037 -0.008 0.000 0.763 568 A CB 0.208 19.184 19.000 -0.039 0.000 1.001 568 A HN 0.801 nan 8.150 nan 0.000 0.498 569 A N 3.278 126.099 122.820 0.001 0.000 2.362 569 A HA 0.570 4.886 4.320 -0.006 0.000 0.276 569 A C 0.536 178.133 177.584 0.023 0.000 1.153 569 A CA -0.225 51.818 52.037 0.011 0.000 0.813 569 A CB 0.008 18.981 19.000 -0.044 0.000 1.081 569 A HN 0.789 nan 8.150 nan 0.000 0.507 570 M N 1.647 121.282 119.600 0.058 0.000 2.502 570 M HA 0.240 4.716 4.480 -0.006 0.000 0.351 570 M C -1.054 175.296 176.300 0.083 0.000 1.118 570 M CA 0.028 55.368 55.300 0.067 0.000 0.952 570 M CB -0.257 32.394 32.600 0.085 0.000 1.424 570 M HN 0.577 nan 8.290 nan 0.000 0.529 571 D N -0.501 119.946 120.400 0.079 0.000 2.581 571 D HA 0.498 5.135 4.640 -0.006 0.000 0.232 571 D C 0.495 176.827 176.300 0.053 0.000 1.143 571 D CA -0.282 53.767 54.000 0.081 0.000 0.881 571 D CB 1.920 42.791 40.800 0.119 0.000 1.500 571 D HN 0.012 nan 8.370 nan 0.000 0.458 572 A N 1.215 124.060 122.820 0.041 0.000 2.121 572 A HA -0.160 4.156 4.320 -0.006 0.000 0.218 572 A C 1.325 178.926 177.584 0.028 0.000 1.154 572 A CA 1.057 53.105 52.037 0.019 0.000 0.679 572 A CB -0.611 18.391 19.000 0.004 0.000 0.795 572 A HN 0.560 nan 8.150 nan 0.000 0.458 573 N N -0.716 118.028 118.700 0.074 0.000 2.521 573 N HA 0.174 4.911 4.740 -0.006 0.000 0.188 573 N C 1.032 176.559 175.510 0.028 0.000 1.146 573 N CA 1.076 54.198 53.050 0.119 0.000 0.893 573 N CB -0.611 38.020 38.487 0.239 0.000 0.975 573 N HN 0.730 nan 8.380 nan 0.000 0.451 574 G N -1.651 107.110 108.800 -0.065 0.000 2.143 574 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.249 574 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.249 574 G C -0.458 174.146 174.900 -0.493 0.000 0.981 574 G CA 0.613 45.553 45.100 -0.267 0.000 0.665 574 G HN 0.437 nan 8.290 nan 0.000 0.528 575 Y N -0.270 120.055 120.300 0.041 0.000 2.876 575 Y HA 0.819 5.368 4.550 -0.001 0.000 0.318 575 Y C 0.779 176.719 175.900 0.066 0.000 1.275 575 Y CA -0.487 57.643 58.100 0.051 0.000 1.144 575 Y CB 1.434 39.924 38.460 0.051 0.000 1.376 575 Y HN 0.173 nan 8.280 nan 0.000 0.589 576 S N -0.522 115.347 115.700 0.282 0.000 2.607 576 S HA 0.338 4.805 4.470 -0.006 0.000 0.273 576 S C -2.020 172.717 174.600 0.229 0.000 1.148 576 S CA -0.985 57.347 58.200 0.219 0.000 0.833 576 S CB 1.555 64.863 63.200 0.180 0.000 1.130 576 S HN 0.486 nan 8.310 nan 0.000 0.470 577 D N 2.962 123.522 120.400 0.266 0.000 2.551 577 D HA 0.262 4.899 4.640 -0.006 0.000 0.294 577 D C -2.603 173.941 176.300 0.407 0.000 1.201 577 D CA -1.192 52.988 54.000 0.300 0.000 0.941 577 D CB 0.898 41.904 40.800 0.344 0.000 0.995 577 D HN 0.175 nan 8.370 nan 0.000 0.502 578 P HA 0.217 nan 4.420 nan 0.000 0.275 578 P C -0.542 177.168 177.300 0.682 0.000 1.228 578 P CA -0.289 63.081 63.100 0.450 0.000 0.786 578 P CB 0.559 32.488 31.700 0.381 0.000 0.927 579 F N -0.017 120.192 119.950 0.433 0.000 2.685 579 F HA 0.734 5.257 4.527 -0.007 0.000 0.315 579 F C -1.776 174.145 175.800 0.201 0.000 1.126 579 F CA -1.573 56.642 58.000 0.358 0.000 0.950 579 F CB 0.783 39.933 39.000 0.251 0.000 1.360 579 F HN 0.031 nan 8.300 nan 0.000 0.469 580 V N 1.536 121.473 119.914 0.039 0.000 2.588 580 V HA 0.519 4.636 4.120 -0.006 0.000 0.304 580 V C -0.797 175.326 176.094 0.049 0.000 1.042 580 V CA -1.083 61.175 62.300 -0.070 0.000 0.877 580 V CB 1.838 33.490 31.823 -0.285 0.000 0.996 580 V HN 0.767 nan 8.190 nan 0.000 0.425 581 K N 4.935 125.407 120.400 0.120 0.000 2.207 581 K HA 0.797 5.114 4.320 -0.006 0.000 0.255 581 K C -1.327 175.335 176.600 0.102 0.000 0.941 581 K CA -0.619 55.739 56.287 0.119 0.000 0.825 581 K CB 2.205 34.809 32.500 0.173 0.000 1.119 581 K HN 0.480 nan 8.250 nan 0.000 0.430 582 L N 1.710 122.969 121.223 0.060 0.000 2.346 582 L HA 0.570 4.906 4.340 -0.006 0.000 0.274 582 L C -1.172 175.871 176.870 0.289 0.000 1.007 582 L CA -0.947 53.983 54.840 0.150 0.000 0.818 582 L CB 1.187 43.315 42.059 0.115 0.000 1.284 582 L HN 0.652 nan 8.230 nan 0.000 0.424 583 W N 4.391 125.729 121.300 0.062 0.000 2.830 583 W HA 0.466 5.122 4.660 -0.006 0.000 0.335 583 W C -2.062 174.428 176.519 -0.048 0.000 1.043 583 W CA -1.372 55.989 57.345 0.027 0.000 1.239 583 W CB 1.528 30.990 29.460 0.002 0.000 1.378 583 W HN 0.220 nan 8.180 nan 0.000 0.456 584 L N 7.044 128.310 121.223 0.072 0.000 2.261 584 L HA 0.465 4.801 4.340 -0.006 0.000 0.289 584 L C 0.088 176.725 176.870 -0.388 0.000 1.059 584 L CA -0.068 54.579 54.840 -0.321 0.000 0.816 584 L CB 0.107 41.734 42.059 -0.720 0.000 1.191 584 L HN 0.269 nan 8.230 nan 0.000 0.431 585 K N 4.735 124.786 120.400 -0.580 0.000 2.221 585 K HA 0.812 5.128 4.320 -0.006 0.000 0.243 585 K C -2.873 173.514 176.600 -0.356 0.000 0.968 585 K CA -1.644 54.285 56.287 -0.595 0.000 0.846 585 K CB 0.924 32.845 32.500 -0.965 0.000 1.141 585 K HN 0.525 nan 8.250 nan 0.000 0.434 591 K N 1.216 121.621 120.400 0.008 0.000 2.515 591 K HA 0.323 4.639 4.320 -0.006 0.000 0.196 591 K C 2.117 178.789 176.600 0.119 0.000 1.038 591 K CA 1.258 57.566 56.287 0.035 0.000 0.967 591 K CB -0.197 32.360 32.500 0.094 0.000 0.780 591 K HN 0.778 nan 8.250 nan 0.000 0.483 592 A N 0.487 123.391 122.820 0.140 0.000 2.123 592 A HA 0.105 4.422 4.320 -0.006 0.000 0.214 592 A C 0.798 178.578 177.584 0.327 0.000 1.152 592 A CA 0.743 52.957 52.037 0.296 0.000 0.728 592 A CB 0.049 19.242 19.000 0.322 0.000 0.814 592 A HN 0.378 nan 8.150 nan 0.000 0.464 593 K N 0.166 120.576 120.400 0.017 0.000 2.208 593 K HA 0.621 4.938 4.320 -0.006 0.000 0.247 593 K C -1.096 175.275 176.600 -0.380 0.000 0.953 593 K CA -0.634 55.611 56.287 -0.071 0.000 0.837 593 K CB 1.362 33.769 32.500 -0.155 0.000 1.131 593 K HN 0.338 nan 8.250 nan 0.000 0.431 594 H N 0.866 119.900 119.070 -0.060 0.000 3.008 594 H HA 0.385 4.937 4.556 -0.005 0.000 0.354 594 H C -1.092 174.069 175.328 -0.278 0.000 1.252 594 H CA -0.855 55.042 56.048 -0.253 0.000 1.117 594 H CB 2.567 31.928 29.762 -0.668 0.000 1.857 594 H HN 0.604 nan 8.280 nan 0.000 0.547 595 K N 0.104 120.452 120.400 -0.086 0.000 2.542 595 K HA 0.330 4.647 4.320 -0.006 0.000 0.259 595 K C -0.616 176.081 176.600 0.161 0.000 0.932 595 K CA -0.654 55.637 56.287 0.007 0.000 0.820 595 K CB 2.198 34.774 32.500 0.126 0.000 1.345 595 K HN 0.647 nan 8.250 nan 0.000 0.432 596 T N -0.346 114.336 114.554 0.212 0.000 2.754 596 T HA 0.105 4.452 4.350 -0.006 0.000 0.286 596 T C 0.323 175.189 174.700 0.276 0.000 0.997 596 T CA -0.404 61.894 62.100 0.331 0.000 0.982 596 T CB 1.007 69.970 68.868 0.159 0.000 1.027 596 T HN 0.542 nan 8.240 nan 0.000 0.529 597 Q N -0.183 119.787 119.800 0.282 0.000 2.492 597 Q HA 0.386 4.723 4.340 -0.006 0.000 0.238 597 Q C 0.257 176.427 176.000 0.283 0.000 1.045 597 Q CA -0.421 55.493 55.803 0.185 0.000 0.934 597 Q CB 0.297 29.126 28.738 0.152 0.000 1.276 597 Q HN 0.638 nan 8.270 nan 0.000 0.521 598 I N 1.885 122.512 120.570 0.095 0.000 2.365 598 I HA 0.248 4.414 4.170 -0.006 0.000 0.291 598 I C 0.312 176.497 176.117 0.113 0.000 1.004 598 I CA -0.417 60.959 61.300 0.127 0.000 1.311 598 I CB 0.917 38.807 38.000 -0.183 0.000 1.401 598 I HN 0.254 nan 8.210 nan 0.000 0.491 599 K N 5.975 126.467 120.400 0.153 0.000 2.183 599 K HA 0.410 4.727 4.320 -0.006 0.000 0.274 599 K C -0.584 176.053 176.600 0.060 0.000 1.009 599 K CA -0.994 55.306 56.287 0.022 0.000 0.888 599 K CB 1.191 33.608 32.500 -0.138 0.000 1.078 599 K HN 0.191 nan 8.250 nan 0.000 0.459 600 K N 1.839 122.253 120.400 0.024 0.000 2.201 600 K HA 0.181 4.497 4.320 -0.006 0.000 0.278 600 K C -0.153 176.446 176.600 -0.002 0.000 1.027 600 K CA -0.356 55.955 56.287 0.040 0.000 0.909 600 K CB 0.582 33.095 32.500 0.021 0.000 1.062 600 K HN 0.440 nan 8.250 nan 0.000 0.465 601 K N 0.108 120.522 120.400 0.024 0.000 3.419 601 K HA -0.199 4.118 4.320 -0.006 0.000 0.272 601 K C -0.376 176.143 176.600 -0.135 0.000 0.973 601 K CA 0.902 57.145 56.287 -0.074 0.000 0.749 601 K CB -1.090 31.271 32.500 -0.232 0.000 1.403 601 K HN 0.770 nan 8.250 nan 0.000 0.456 602 T N -0.737 113.852 114.554 0.058 0.000 2.923 602 T HA 0.506 4.852 4.350 -0.006 0.000 0.311 602 T C 0.429 175.239 174.700 0.184 0.000 1.183 602 T CA -0.969 61.190 62.100 0.099 0.000 1.020 602 T CB 1.238 70.109 68.868 0.005 0.000 1.165 602 T HN 0.181 nan 8.240 nan 0.000 0.482 603 L N 2.781 124.131 121.223 0.212 0.000 2.607 603 L HA 0.388 4.724 4.340 -0.006 0.000 0.228 603 L C 0.263 177.185 176.870 0.087 0.000 1.123 603 L CA 0.210 55.140 54.840 0.150 0.000 0.890 603 L CB -0.130 42.018 42.059 0.148 0.000 1.103 603 L HN 0.555 nan 8.230 nan 0.000 0.468 604 N N 0.133 118.867 118.700 0.057 0.000 2.703 604 N HA 0.180 4.917 4.740 -0.006 0.000 0.283 604 N C -2.650 172.849 175.510 -0.019 0.000 1.851 604 N CA -0.916 52.139 53.050 0.009 0.000 0.826 604 N CB 0.877 39.351 38.487 -0.021 0.000 1.239 604 N HN -0.048 nan 8.380 nan 0.000 0.495 605 P HA 0.063 nan 4.420 nan 0.000 0.271 605 P C -0.628 176.503 177.300 -0.281 0.000 1.216 605 P CA 0.152 63.096 63.100 -0.260 0.000 0.771 605 P CB 1.059 32.472 31.700 -0.478 0.000 0.864 606 E N 2.401 122.431 120.200 -0.284 0.000 2.146 606 E HA 0.201 4.548 4.350 -0.006 0.000 0.282 606 E C -0.152 176.287 176.600 -0.269 0.000 0.989 606 E CA -0.285 56.013 56.400 -0.171 0.000 0.799 606 E CB 0.660 30.321 29.700 -0.065 0.000 1.088 606 E HN 0.410 nan 8.360 nan 0.000 0.397 607 F N 1.043 121.034 119.950 0.067 0.000 2.419 607 F HA 0.103 4.630 4.527 0.000 0.000 0.283 607 F C 0.715 176.537 175.800 0.036 0.000 1.044 607 F CA -0.289 57.754 58.000 0.073 0.000 1.376 607 F CB -0.109 38.963 39.000 0.121 0.000 1.131 607 F HN 0.428 nan 8.300 nan 0.000 0.585 608 N N 1.419 120.249 118.700 0.218 0.000 2.705 608 N HA -0.210 4.526 4.740 -0.006 0.000 0.255 608 N C -0.763 174.771 175.510 0.041 0.000 1.008 608 N CA 0.175 53.281 53.050 0.092 0.000 0.742 608 N CB -1.136 37.377 38.487 0.042 0.000 0.906 608 N HN 0.487 nan 8.380 nan 0.000 0.541 609 E N 0.494 120.718 120.200 0.040 0.000 2.235 609 E HA 0.430 4.776 4.350 -0.006 0.000 0.265 609 E C -0.428 175.972 176.600 -0.334 0.000 0.940 609 E CA -0.585 55.709 56.400 -0.177 0.000 0.819 609 E CB 1.538 31.136 29.700 -0.170 0.000 1.206 609 E HN 0.171 nan 8.360 nan 0.000 0.409 610 E N 1.219 121.054 120.200 -0.609 0.000 2.293 610 E HA 0.439 4.786 4.350 -0.006 0.000 0.270 610 E C -1.382 174.674 176.600 -0.906 0.000 0.879 610 E CA -0.553 55.537 56.400 -0.516 0.000 0.756 610 E CB 1.580 31.138 29.700 -0.236 0.000 1.208 610 E HN 0.221 nan 8.360 nan 0.000 0.428 611 F N 1.304 121.148 119.950 -0.176 0.000 2.576 611 F HA 0.527 5.051 4.527 -0.005 0.000 0.313 611 F C -0.680 174.945 175.800 -0.293 0.000 1.078 611 F CA -0.974 56.766 58.000 -0.433 0.000 0.921 611 F CB 1.388 39.888 39.000 -0.833 0.000 1.232 611 F HN 0.348 nan 8.300 nan 0.000 0.459 612 F N 2.094 121.842 119.950 -0.336 0.000 2.520 612 F HA 0.635 5.158 4.527 -0.006 0.000 0.322 612 F C -1.695 173.962 175.800 -0.238 0.000 1.103 612 F CA -1.360 56.526 58.000 -0.191 0.000 0.926 612 F CB 1.059 39.999 39.000 -0.101 0.000 1.154 612 F HN 0.302 nan 8.300 nan 0.000 0.453 613 Y N 1.492 121.432 120.300 -0.601 0.000 2.328 613 Y HA 0.241 4.788 4.550 -0.005 0.000 0.336 613 Y C -0.361 175.014 175.900 -0.875 0.000 0.960 613 Y CA -1.173 56.666 58.100 -0.436 0.000 1.134 613 Y CB 1.329 39.703 38.460 -0.144 0.000 1.166 613 Y HN 0.499 nan 8.280 nan 0.000 0.464 614 D N 4.688 124.932 120.400 -0.261 0.000 2.344 614 D HA 0.412 5.048 4.640 -0.006 0.000 0.253 614 D C -0.210 176.104 176.300 0.024 0.000 1.255 614 D CA -0.098 53.866 54.000 -0.061 0.000 0.894 614 D CB 1.010 41.908 40.800 0.163 0.000 1.067 614 D HN 0.607 nan 8.370 nan 0.000 0.492 615 I N -0.175 120.417 120.570 0.037 0.000 2.710 615 I HA 0.261 4.428 4.170 -0.006 0.000 0.290 615 I C -0.577 175.666 176.117 0.211 0.000 1.318 615 I CA -0.976 60.388 61.300 0.106 0.000 1.045 615 I CB 1.990 40.040 38.000 0.084 0.000 1.307 615 I HN 0.166 nan 8.210 nan 0.000 0.424 616 K N 5.218 125.709 120.400 0.152 0.000 2.469 616 K HA -0.002 4.314 4.320 -0.006 0.000 0.274 616 K C 1.223 177.864 176.600 0.068 0.000 0.983 616 K CA 0.146 56.526 56.287 0.156 0.000 0.974 616 K CB 0.307 32.852 32.500 0.075 0.000 0.913 616 K HN 0.574 nan 8.250 nan 0.000 0.493 617 H N 1.559 120.517 119.070 -0.187 0.000 2.387 617 H HA -0.139 4.413 4.556 -0.006 0.000 0.299 617 H C 1.566 176.714 175.328 -0.299 0.000 1.099 617 H CA 2.183 57.867 56.048 -0.607 0.000 1.315 617 H CB 0.317 29.598 29.762 -0.801 0.000 1.380 617 H HN 0.695 nan 8.280 nan 0.000 0.513 618 S N -0.501 115.099 115.700 -0.167 0.000 2.547 618 S HA -0.080 4.387 4.470 -0.006 0.000 0.235 618 S C 0.995 175.509 174.600 -0.144 0.000 0.980 618 S CA 1.224 59.334 58.200 -0.149 0.000 0.941 618 S CB 0.110 63.281 63.200 -0.047 0.000 0.763 618 S HN 0.376 nan 8.310 nan 0.000 0.532 619 D N 0.265 120.586 120.400 -0.132 0.000 2.449 619 D HA 0.254 4.891 4.640 -0.006 0.000 0.210 619 D C 1.541 177.790 176.300 -0.085 0.000 1.094 619 D CA -0.092 53.859 54.000 -0.081 0.000 0.846 619 D CB 0.000 40.782 40.800 -0.030 0.000 1.003 619 D HN 0.306 nan 8.370 nan 0.000 0.504 620 L N 0.859 121.988 121.223 -0.156 0.000 2.275 620 L HA -0.039 4.298 4.340 -0.006 0.000 0.215 620 L C 1.922 178.813 176.870 0.036 0.000 1.119 620 L CA 0.771 55.559 54.840 -0.086 0.000 0.790 620 L CB -0.002 41.910 42.059 -0.245 0.000 0.919 620 L HN -0.059 nan 8.230 nan 0.000 0.443 621 A N -0.443 122.335 122.820 -0.069 0.000 2.167 621 A HA -0.121 4.195 4.320 -0.006 0.000 0.214 621 A C 1.985 179.600 177.584 0.051 0.000 1.151 621 A CA 0.689 52.753 52.037 0.045 0.000 0.735 621 A CB -0.172 18.785 19.000 -0.071 0.000 0.802 621 A HN 0.386 nan 8.150 nan 0.000 0.467 622 K N -0.101 120.300 120.400 0.000 0.000 2.459 622 K HA 0.063 4.379 4.320 -0.006 0.000 0.193 622 K C -0.017 176.544 176.600 -0.066 0.000 1.030 622 K CA 0.406 56.672 56.287 -0.034 0.000 1.026 622 K CB 0.201 32.675 32.500 -0.043 0.000 0.809 622 K HN 0.192 nan 8.250 nan 0.000 0.504 623 K N 0.835 121.211 120.400 -0.040 0.000 2.185 623 K HA 0.442 4.759 4.320 -0.006 0.000 0.240 623 K C -0.092 176.297 176.600 -0.351 0.000 0.983 623 K CA -0.398 55.804 56.287 -0.142 0.000 0.873 623 K CB 1.551 34.008 32.500 -0.072 0.000 1.118 623 K HN -0.015 nan 8.250 nan 0.000 0.441 624 S N 1.030 116.454 115.700 -0.460 0.000 2.521 624 S HA 0.560 5.027 4.470 -0.006 0.000 0.295 624 S C -1.021 173.232 174.600 -0.579 0.000 1.098 624 S CA -0.735 57.082 58.200 -0.637 0.000 0.999 624 S CB 0.750 nan 63.200 nan 0.000 1.034 624 S HN 0.342 nan 8.310 nan 0.000 0.483 625 L N 2.709 123.553 121.223 -0.631 0.000 2.277 625 L HA 0.606 4.943 4.340 -0.006 0.000 0.284 625 L C 0.006 176.743 176.870 -0.222 0.000 1.028 625 L CA -0.013 54.634 54.840 -0.322 0.000 0.835 625 L CB 0.601 42.592 42.059 -0.113 0.000 1.215 625 L HN 0.737 nan 8.230 nan 0.000 0.425 626 D N 6.057 126.363 120.400 -0.158 0.000 2.277 626 D HA 0.511 5.147 4.640 -0.006 0.000 0.249 626 D C -0.254 176.085 176.300 0.065 0.000 1.134 626 D CA -0.163 53.806 54.000 -0.052 0.000 0.863 626 D CB 0.668 41.457 40.800 -0.019 0.000 1.143 626 D HN 0.610 nan 8.370 nan 0.000 0.458 627 I N 1.670 122.272 120.570 0.054 0.000 2.418 627 I HA 0.480 4.647 4.170 -0.006 0.000 0.287 627 I C 0.055 176.229 176.117 0.095 0.000 1.008 627 I CA -0.608 60.741 61.300 0.081 0.000 1.104 627 I CB 2.011 40.047 38.000 0.060 0.000 1.264 627 I HN 0.502 nan 8.210 nan 0.000 0.438 628 S N 5.084 120.865 115.700 0.134 0.000 2.541 628 S HA 0.794 5.261 4.470 -0.006 0.000 0.280 628 S C -0.863 173.731 174.600 -0.010 0.000 1.112 628 S CA -0.779 57.481 58.200 0.101 0.000 0.925 628 S CB 2.146 65.518 63.200 0.287 0.000 1.067 628 S HN 0.235 nan 8.310 nan 0.000 0.479 629 V N 1.711 121.471 119.914 -0.257 0.000 2.513 629 V HA 0.631 4.747 4.120 -0.006 0.000 0.299 629 V C -1.179 174.615 176.094 -0.500 0.000 1.035 629 V CA -0.505 61.651 62.300 -0.239 0.000 0.889 629 V CB 0.971 32.717 31.823 -0.128 0.000 0.988 629 V HN 0.979 nan 8.190 nan 0.000 0.440 630 W N 1.310 122.412 121.300 -0.331 0.000 2.936 630 W HA 0.524 5.180 4.660 -0.007 0.000 0.338 630 W C -0.653 175.808 176.519 -0.096 0.000 1.121 630 W CA -0.620 56.543 57.345 -0.303 0.000 1.209 630 W CB 1.506 30.547 29.460 -0.698 0.000 1.420 630 W HN 0.598 nan 8.180 nan 0.000 0.516 631 D N 1.588 122.186 120.400 0.329 0.000 2.347 631 D HA 0.094 4.731 4.640 -0.006 0.000 0.235 631 D C -0.936 175.681 176.300 0.527 0.000 1.149 631 D CA -0.496 53.730 54.000 0.377 0.000 0.850 631 D CB 0.363 41.310 40.800 0.245 0.000 1.061 631 D HN 0.258 nan 8.370 nan 0.000 0.487 632 Y N 3.545 124.151 120.300 0.509 0.000 2.526 632 Y HA 0.279 4.826 4.550 -0.005 0.000 0.330 632 Y C -0.617 175.430 175.900 0.246 0.000 1.156 632 Y CA 0.365 58.713 58.100 0.413 0.000 1.419 632 Y CB 0.582 39.209 38.460 0.277 0.000 1.250 632 Y HN 0.363 nan 8.280 nan 0.000 0.540 633 D N 5.745 125.982 120.400 -0.273 0.000 2.575 633 D HA 0.259 4.895 4.640 -0.006 0.000 0.236 633 D C 0.025 176.042 176.300 -0.472 0.000 1.075 633 D CA -0.353 53.513 54.000 -0.225 0.000 0.860 633 D CB 2.023 42.811 40.800 -0.021 0.000 1.475 633 D HN 0.466 nan 8.370 nan 0.000 0.474 634 I N 0.450 120.863 120.570 -0.261 0.000 4.070 634 I HA 0.181 4.348 4.170 -0.006 0.000 0.328 634 I C 1.528 177.599 176.117 -0.077 0.000 1.298 634 I CA 0.496 61.672 61.300 -0.207 0.000 1.173 634 I CB 0.274 38.235 38.000 -0.065 0.000 1.051 634 I HN 0.526 nan 8.210 nan 0.000 0.409 635 G N 1.177 109.965 108.800 -0.020 0.000 3.735 635 G HA2 0.257 4.214 3.960 -0.006 0.000 0.283 635 G HA3 0.257 4.214 3.960 -0.006 0.000 0.283 635 G C 0.290 175.203 174.900 0.023 0.000 1.007 635 G CA -0.120 44.998 45.100 0.030 0.000 0.821 635 G HN 0.352 nan 8.290 nan 0.000 0.505 636 K N -1.851 118.547 120.400 -0.003 0.000 2.617 636 K HA 0.567 4.884 4.320 -0.006 0.000 0.293 636 K C -0.793 175.801 176.600 -0.011 0.000 1.034 636 K CA -0.784 55.502 56.287 -0.002 0.000 0.884 636 K CB 0.445 32.987 32.500 0.070 0.000 1.541 636 K HN -0.123 nan 8.250 nan 0.000 0.409 637 S N 1.067 116.774 115.700 0.011 0.000 2.561 637 S HA -0.005 4.462 4.470 -0.006 0.000 0.294 637 S C -0.047 174.606 174.600 0.088 0.000 1.294 637 S CA -0.254 57.969 58.200 0.038 0.000 1.055 637 S CB -0.344 62.893 63.200 0.062 0.000 0.819 637 S HN 0.519 nan 8.310 nan 0.000 0.503 638 N N 3.288 122.058 118.700 0.118 0.000 2.416 638 N HA 0.074 4.811 4.740 -0.006 0.000 0.246 638 N C -0.627 175.119 175.510 0.393 0.000 1.260 638 N CA 0.182 53.387 53.050 0.258 0.000 0.897 638 N CB 0.213 38.902 38.487 0.337 0.000 1.110 638 N HN 0.543 nan 8.380 nan 0.000 0.439 639 D N 0.754 121.394 120.400 0.400 0.000 2.232 639 D HA 0.049 4.685 4.640 -0.006 0.000 0.242 639 D C -0.216 176.287 176.300 0.339 0.000 1.093 639 D CA -0.210 53.990 54.000 0.334 0.000 0.845 639 D CB 0.561 41.481 40.800 0.199 0.000 1.124 639 D HN 0.330 nan 8.370 nan 0.000 0.467 640 Y N 2.343 122.640 120.300 -0.005 0.000 2.442 640 Y HA 0.103 4.650 4.550 -0.005 0.000 0.330 640 Y C 0.751 176.450 175.900 -0.334 0.000 1.129 640 Y CA 0.192 57.962 58.100 -0.550 0.000 1.365 640 Y CB 0.420 38.521 38.460 -0.599 0.000 1.233 640 Y HN 0.391 nan 8.280 nan 0.000 0.529 641 I N 3.379 123.452 120.570 -0.827 0.000 2.947 641 I HA 0.340 4.506 4.170 -0.006 0.000 0.263 641 I C 1.053 176.643 176.117 -0.879 0.000 1.130 641 I CA 0.753 61.689 61.300 -0.607 0.000 1.448 641 I CB 0.237 38.046 38.000 -0.318 0.000 1.222 641 I HN 0.763 nan 8.210 nan 0.000 0.453 642 G N -0.487 107.577 108.800 -1.227 0.000 2.338 642 G HA2 0.506 4.463 3.960 -0.006 0.000 0.295 642 G HA3 0.506 4.463 3.960 -0.006 0.000 0.295 642 G C -1.425 173.179 174.900 -0.492 0.000 1.461 642 G CA -0.035 44.525 45.100 -0.900 0.000 0.817 642 G HN 0.322 nan 8.290 nan 0.000 0.556 643 G N -1.826 106.890 108.800 -0.140 0.000 2.708 643 G HA2 0.848 4.805 3.960 -0.006 0.000 0.289 643 G HA3 0.848 4.805 3.960 -0.006 0.000 0.289 643 G C -0.523 174.388 174.900 0.018 0.000 1.416 643 G CA 0.196 45.300 45.100 0.006 0.000 0.829 643 G HN 2.035 nan 8.290 nan 0.000 0.480 644 C N -1.488 117.819 119.300 0.012 0.000 3.090 644 C HA 0.883 5.340 4.460 -0.006 0.000 0.305 644 C C -0.724 174.224 174.990 -0.069 0.000 1.292 644 C CA -1.014 57.987 59.018 -0.028 0.000 1.482 644 C CB 1.124 28.834 27.740 -0.049 0.000 1.897 644 C HN 0.891 nan 8.230 nan 0.000 0.469 645 Q N 0.994 120.724 119.800 -0.116 0.000 2.321 645 Q HA 0.753 5.090 4.340 -0.006 0.000 0.270 645 Q C -1.514 174.340 176.000 -0.243 0.000 1.032 645 Q CA -0.420 55.279 55.803 -0.173 0.000 0.784 645 Q CB 1.486 30.119 28.738 -0.175 0.000 1.264 645 Q HN 0.813 nan 8.270 nan 0.000 0.448 646 L N 2.273 123.308 121.223 -0.313 0.000 2.334 646 L HA 0.953 5.289 4.340 -0.006 0.000 0.275 646 L C 0.384 176.751 176.870 -0.840 0.000 1.036 646 L CA -0.656 53.968 54.840 -0.359 0.000 0.807 646 L CB 1.816 43.809 42.059 -0.110 0.000 1.231 646 L HN 0.822 nan 8.230 nan 0.000 0.438 647 G N 0.973 109.250 108.800 -0.871 0.000 2.321 647 G HA2 0.119 4.076 3.960 -0.006 0.000 0.298 647 G HA3 0.119 4.076 3.960 -0.006 0.000 0.298 647 G C -0.231 174.367 174.900 -0.503 0.000 1.385 647 G CA -0.679 43.587 45.100 -1.390 0.000 0.856 647 G HN 0.582 nan 8.290 nan 0.000 0.584 648 I N 0.009 120.431 120.570 -0.247 0.000 2.614 648 I HA -0.005 4.162 4.170 -0.006 0.000 0.258 648 I C 1.949 178.063 176.117 -0.005 0.000 1.189 648 I CA 1.545 62.897 61.300 0.086 0.000 1.462 648 I CB 0.228 38.326 38.000 0.163 0.000 1.092 648 I HN 0.320 nan 8.210 nan 0.000 0.442 649 S N 0.905 116.538 115.700 -0.113 0.000 2.575 649 S HA 0.366 4.833 4.470 -0.006 0.000 0.215 649 S C 0.730 175.267 174.600 -0.104 0.000 0.966 649 S CA 0.130 58.272 58.200 -0.097 0.000 0.911 649 S CB -0.075 63.054 63.200 -0.119 0.000 0.780 649 S HN 0.457 nan 8.310 nan 0.000 0.514 650 A N 1.643 124.391 122.820 -0.120 0.000 2.259 650 A HA 0.593 4.909 4.320 -0.006 0.000 0.278 650 A C 0.394 177.958 177.584 -0.032 0.000 1.107 650 A CA -0.389 51.594 52.037 -0.090 0.000 0.828 650 A CB 0.516 19.447 19.000 -0.115 0.000 1.111 650 A HN 0.201 nan 8.150 nan 0.000 0.498 651 K N -1.056 119.335 120.400 -0.017 0.000 2.295 651 K HA 0.717 5.034 4.320 -0.006 0.000 0.239 651 K C 0.789 177.408 176.600 0.032 0.000 0.991 651 K CA -0.053 56.236 56.287 0.003 0.000 0.845 651 K CB 1.116 33.614 32.500 -0.004 0.000 1.197 651 K HN 2.500 nan 8.250 nan 0.000 0.441 652 G N 0.927 109.748 108.800 0.035 0.000 2.581 652 G HA2 -0.346 3.610 3.960 -0.006 0.000 0.291 652 G HA3 -0.346 3.610 3.960 -0.006 0.000 0.291 652 G C 0.861 175.820 174.900 0.099 0.000 1.277 652 G CA 0.925 46.059 45.100 0.057 0.000 0.959 652 G HN 0.730 nan 8.290 nan 0.000 0.554 653 E N -0.021 120.258 120.200 0.131 0.000 2.219 653 E HA -0.091 4.256 4.350 -0.006 0.000 0.198 653 E C 3.009 179.806 176.600 0.328 0.000 0.998 653 E CA 1.972 58.492 56.400 0.200 0.000 0.818 653 E CB -0.111 29.700 29.700 0.185 0.000 0.741 653 E HN 0.398 nan 8.360 nan 0.000 0.477 654 R N -0.692 119.955 120.500 0.245 0.000 2.075 654 R HA -0.050 4.286 4.340 -0.006 0.000 0.232 654 R C 2.331 178.747 176.300 0.193 0.000 1.126 654 R CA 1.111 57.305 56.100 0.157 0.000 0.963 654 R CB -1.348 28.939 30.300 -0.021 0.000 0.858 654 R HN 0.358 nan 8.270 nan 0.000 0.435 655 L N 1.358 122.670 121.223 0.148 0.000 2.027 655 L HA -0.041 4.295 4.340 -0.006 0.000 0.206 655 L C 2.019 179.057 176.870 0.280 0.000 1.074 655 L CA 1.873 56.818 54.840 0.175 0.000 0.745 655 L CB -0.532 41.580 42.059 0.089 0.000 0.898 655 L HN 0.091 nan 8.230 nan 0.000 0.433 656 K N -0.994 119.544 120.400 0.230 0.000 2.044 656 K HA -0.297 4.020 4.320 -0.006 0.000 0.210 656 K C 2.199 179.005 176.600 0.343 0.000 1.049 656 K CA 2.125 58.550 56.287 0.231 0.000 0.927 656 K CB -0.752 31.846 32.500 0.164 0.000 0.713 656 K HN 0.644 nan 8.250 nan 0.000 0.443 657 H N -0.801 118.430 119.070 0.268 0.000 2.387 657 H HA -0.169 4.383 4.556 -0.006 0.000 0.299 657 H C 2.030 177.533 175.328 0.292 0.000 1.090 657 H CA 1.067 57.282 56.048 0.278 0.000 1.332 657 H CB 0.069 30.068 29.762 0.395 0.000 1.386 657 H HN 0.410 nan 8.280 nan 0.000 0.516 658 W N 0.715 122.101 121.300 0.143 0.000 2.407 658 W HA -0.236 4.420 4.660 -0.007 0.000 0.305 658 W C 1.712 178.280 176.519 0.082 0.000 1.196 658 W CA 1.043 58.397 57.345 0.016 0.000 1.311 658 W CB -0.662 28.803 29.460 0.007 0.000 1.135 658 W HN 0.238 nan 8.180 nan 0.000 0.514 659 Y N 1.424 121.841 120.300 0.195 0.000 2.165 659 Y HA -0.300 4.246 4.550 -0.006 0.000 0.286 659 Y C 2.736 178.651 175.900 0.025 0.000 1.155 659 Y CA 2.818 60.970 58.100 0.087 0.000 1.164 659 Y CB -0.755 37.775 38.460 0.118 0.000 0.978 659 Y HN 0.050 nan 8.280 nan 0.000 0.513 660 E N -0.920 119.429 120.200 0.247 0.000 2.070 660 E HA -0.330 4.017 4.350 -0.006 0.000 0.197 660 E C 2.454 179.081 176.600 0.046 0.000 1.004 660 E CA 1.725 58.221 56.400 0.160 0.000 0.805 660 E CB -0.560 29.263 29.700 0.205 0.000 0.744 660 E HN 0.569 nan 8.360 nan 0.000 0.451 661 C N 0.230 119.513 119.300 -0.028 0.000 2.425 661 C HA -0.076 4.380 4.460 -0.006 0.000 0.277 661 C C 2.554 177.451 174.990 -0.155 0.000 1.280 661 C CA 0.633 59.578 59.018 -0.121 0.000 1.744 661 C CB -1.133 26.434 27.740 -0.288 0.000 1.989 661 C HN 0.538 nan 8.230 nan 0.000 0.491 662 L N 0.689 121.757 121.223 -0.257 0.000 2.056 662 L HA -0.089 4.247 4.340 -0.006 0.000 0.207 662 L C 2.816 179.635 176.870 -0.085 0.000 1.078 662 L CA 1.694 56.400 54.840 -0.223 0.000 0.749 662 L CB -0.323 41.475 42.059 -0.435 0.000 0.901 662 L HN 0.169 nan 8.230 nan 0.000 0.433 663 K N -0.503 119.820 120.400 -0.128 0.000 2.525 663 K HA 0.055 4.371 4.320 -0.006 0.000 0.192 663 K C -0.184 176.395 176.600 -0.034 0.000 1.029 663 K CA 0.206 56.452 56.287 -0.068 0.000 1.029 663 K CB -0.631 31.867 32.500 -0.003 0.000 0.814 663 K HN 0.470 nan 8.250 nan 0.000 0.503 664 N N 0.722 119.401 118.700 -0.035 0.000 2.722 664 N HA 0.132 4.868 4.740 -0.006 0.000 0.242 664 N C -1.420 174.077 175.510 -0.022 0.000 1.398 664 N CA -0.356 52.682 53.050 -0.021 0.000 0.755 664 N CB 0.925 39.419 38.487 0.011 0.000 1.268 664 N HN 0.091 nan 8.380 nan 0.000 0.522 665 K N 0.623 120.987 120.400 -0.061 0.000 2.414 665 K HA 0.074 4.391 4.320 -0.006 0.000 0.272 665 K C -0.043 176.565 176.600 0.014 0.000 0.993 665 K CA -0.058 56.215 56.287 -0.022 0.000 0.964 665 K CB 0.538 32.977 32.500 -0.102 0.000 0.925 665 K HN 0.384 nan 8.250 nan 0.000 0.487 666 D N -0.819 119.611 120.400 0.051 0.000 3.046 666 D HA -0.145 4.492 4.640 -0.006 0.000 0.210 666 D C -0.824 175.487 176.300 0.019 0.000 1.124 666 D CA 1.283 55.299 54.000 0.027 0.000 0.986 666 D CB -0.793 40.015 40.800 0.014 0.000 1.118 666 D HN 0.270 nan 8.370 nan 0.000 0.416 667 K N 0.392 120.806 120.400 0.024 0.000 2.274 667 K HA 0.365 4.681 4.320 -0.006 0.000 0.262 667 K C 0.075 176.695 176.600 0.033 0.000 0.961 667 K CA -0.699 55.602 56.287 0.023 0.000 0.833 667 K CB 2.357 34.870 32.500 0.022 0.000 1.102 667 K HN 0.131 nan 8.250 nan 0.000 0.436 668 K N 2.968 123.386 120.400 0.030 0.000 2.378 668 K HA 0.187 4.504 4.320 -0.006 0.000 0.288 668 K C -0.349 176.286 176.600 0.058 0.000 1.057 668 K CA -0.178 56.133 56.287 0.040 0.000 0.971 668 K CB 0.244 32.759 32.500 0.025 0.000 0.975 668 K HN 0.401 nan 8.250 nan 0.000 0.475 669 I N 5.212 125.845 120.570 0.104 0.000 2.355 669 I HA 0.204 4.370 4.170 -0.006 0.000 0.288 669 I C 0.024 176.283 176.117 0.237 0.000 0.999 669 I CA -0.602 60.794 61.300 0.159 0.000 1.163 669 I CB 1.210 39.350 38.000 0.233 0.000 1.316 669 I HN 0.674 nan 8.210 nan 0.000 0.454 670 E N 6.009 126.231 120.200 0.036 0.000 2.249 670 E HA 0.869 5.215 4.350 -0.006 0.000 0.263 670 E C -0.756 175.609 176.600 -0.391 0.000 0.950 670 E CA -1.168 55.175 56.400 -0.094 0.000 0.827 670 E CB 2.407 32.027 29.700 -0.133 0.000 1.220 670 E HN 0.316 nan 8.360 nan 0.000 0.411 671 R N 0.528 120.706 120.500 -0.538 0.000 2.633 671 R HA 0.238 4.575 4.340 -0.006 0.000 0.255 671 R C -2.300 173.673 176.300 -0.543 0.000 1.106 671 R CA -0.507 55.219 56.100 -0.622 0.000 0.959 671 R CB 0.843 30.536 30.300 -1.011 0.000 1.259 671 R HN 0.661 nan 8.270 nan 0.000 0.453 672 W N 4.224 125.318 121.300 -0.343 0.000 2.238 672 W HA 0.312 4.966 4.660 -0.009 0.000 0.321 672 W C 0.407 176.660 176.519 -0.444 0.000 1.293 672 W CA 0.204 57.401 57.345 -0.247 0.000 1.204 672 W CB 0.744 30.134 29.460 -0.117 0.000 1.167 672 W HN 0.247 nan 8.180 nan 0.000 0.553 673 H N 2.490 121.744 119.070 0.307 0.000 2.538 673 H HA 0.218 4.771 4.556 -0.006 0.000 0.353 673 H C -0.127 175.309 175.328 0.179 0.000 1.109 673 H CA -0.882 55.288 56.048 0.204 0.000 1.192 673 H CB 1.604 31.467 29.762 0.168 0.000 1.555 673 H HN 0.202 nan 8.280 nan 0.000 0.518 674 Q N 2.334 122.273 119.800 0.232 0.000 2.304 674 Q HA 0.203 4.540 4.340 -0.006 0.000 0.260 674 Q C 0.105 176.172 176.000 0.110 0.000 0.965 674 Q CA -0.351 55.532 55.803 0.135 0.000 0.898 674 Q CB 1.412 30.200 28.738 0.083 0.000 1.196 674 Q HN 0.442 nan 8.270 nan 0.000 0.402 675 L N 3.416 124.678 121.223 0.066 0.000 2.367 675 L HA 0.114 4.451 4.340 -0.006 0.000 0.275 675 L C 0.767 177.624 176.870 -0.021 0.000 1.129 675 L CA -0.144 54.701 54.840 0.009 0.000 0.839 675 L CB 0.373 42.404 42.059 -0.048 0.000 1.133 675 L HN 0.373 nan 8.230 nan 0.000 0.453 676 Q N 1.678 121.467 119.800 -0.019 0.000 2.385 676 Q HA 0.253 4.590 4.340 -0.006 0.000 0.262 676 Q C -0.490 175.506 176.000 -0.007 0.000 1.050 676 Q CA -0.893 54.905 55.803 -0.009 0.000 0.903 676 Q CB 1.047 29.794 28.738 0.016 0.000 1.325 676 Q HN 0.366 nan 8.270 nan 0.000 0.485 677 N N 2.246 120.965 118.700 0.032 0.000 2.807 677 N HA 0.013 4.749 4.740 -0.006 0.000 0.259 677 N C -0.866 174.726 175.510 0.136 0.000 1.149 677 N CA 0.650 53.769 53.050 0.114 0.000 1.042 677 N CB -0.181 38.351 38.487 0.075 0.000 1.367 677 N HN 0.425 nan 8.380 nan 0.000 0.516 678 E N 0.000 120.323 120.200 0.205 0.000 2.725 678 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 678 E CA 0.000 56.465 56.400 0.108 0.000 0.976 678 E CB 0.000 29.709 29.700 0.016 0.000 0.812 678 E HN 0.000 nan 8.360 nan 0.000 0.440