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 3ag7_1_A DATA FIRST_RESID 546 DATA SEQUENCE GPLGSEEIKN IDAKIRKWSS GKSGNIRSLL STLQYILWSG SGWKPVPLMD DATA SEQUENCE MIEGNAVRKS YQRALLILHP DKLQQKGASA NQKYMAEKVF ELLQEAWDHF DATA SEQUENCE NTLGP 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 546 G HA2 0.000 nan 3.960 nan 0.000 0.244 546 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 546 G C 0.000 174.859 174.900 -0.068 0.000 0.946 546 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 547 P HA 0.295 nan 4.420 nan 0.000 0.263 547 P C 0.900 178.151 177.300 -0.082 0.000 1.195 547 P CA 0.215 63.271 63.100 -0.074 0.000 0.762 547 P CB 0.286 31.949 31.700 -0.061 0.000 0.799 548 L N 0.593 121.750 121.223 -0.110 0.000 4.137 548 L HA -0.247 4.093 4.340 -0.000 0.000 0.421 548 L C 1.024 177.817 176.870 -0.128 0.000 1.162 548 L CA 0.546 55.301 54.840 -0.141 0.000 0.978 548 L CB -2.242 39.756 42.059 -0.101 0.000 1.957 548 L HN 0.572 nan 8.230 nan 0.000 0.978 549 G N 0.245 108.979 108.800 -0.109 0.000 2.441 549 G HA2 0.288 4.247 3.960 -0.000 0.000 0.243 549 G HA3 0.288 4.247 3.960 -0.000 0.000 0.243 549 G C 1.105 175.946 174.900 -0.099 0.000 1.281 549 G CA 0.223 45.272 45.100 -0.086 0.000 0.854 549 G HN 0.451 nan 8.290 nan 0.000 0.560 550 S N 1.109 116.763 115.700 -0.077 0.000 2.370 550 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 550 S C 1.841 176.401 174.600 -0.068 0.000 1.033 550 S CA 1.708 59.863 58.200 -0.075 0.000 1.011 550 S CB -0.347 62.824 63.200 -0.049 0.000 0.852 550 S HN 0.742 nan 8.310 nan 0.000 0.457 551 E N 1.172 121.341 120.200 -0.052 0.000 2.106 551 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 551 E C 1.930 178.503 176.600 -0.044 0.000 0.984 551 E CA 1.243 57.621 56.400 -0.038 0.000 0.806 551 E CB -0.089 29.595 29.700 -0.027 0.000 0.750 551 E HN 0.707 nan 8.360 nan 0.000 0.458 552 E N 0.449 120.612 120.200 -0.062 0.000 2.072 552 E HA -0.161 4.188 4.350 -0.000 0.000 0.191 552 E C 1.998 178.542 176.600 -0.093 0.000 0.985 552 E CA 0.919 57.279 56.400 -0.067 0.000 0.801 552 E CB -0.029 29.625 29.700 -0.076 0.000 0.750 552 E HN 0.278 nan 8.360 nan 0.000 0.452 553 I N 0.917 121.390 120.570 -0.161 0.000 2.226 553 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 553 I C 1.792 177.843 176.117 -0.110 0.000 1.100 553 I CA 1.275 62.413 61.300 -0.270 0.000 1.374 553 I CB -0.637 37.096 38.000 -0.446 0.000 1.057 553 I HN 0.012 nan 8.210 nan 0.000 0.413 554 K N 1.111 121.475 120.400 -0.061 0.000 2.148 554 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 554 K C 1.750 178.365 176.600 0.025 0.000 1.050 554 K CA 0.822 57.109 56.287 -0.001 0.000 0.942 554 K CB -0.442 32.056 32.500 -0.003 0.000 0.724 554 K HN 0.249 nan 8.250 nan 0.000 0.446 555 N N 0.449 119.155 118.700 0.011 0.000 2.188 555 N HA -0.071 4.668 4.740 -0.000 0.000 0.184 555 N C 1.753 177.295 175.510 0.053 0.000 1.018 555 N CA 0.995 54.062 53.050 0.028 0.000 0.858 555 N CB -0.108 38.387 38.487 0.014 0.000 0.989 555 N HN 0.178 nan 8.380 nan 0.000 0.426 556 I N 1.191 121.797 120.570 0.060 0.000 2.179 556 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 556 I C 1.600 177.810 176.117 0.154 0.000 1.088 556 I CA 1.081 62.449 61.300 0.114 0.000 1.357 556 I CB -0.242 37.848 38.000 0.151 0.000 1.051 556 I HN -0.012 nan 8.210 nan 0.000 0.409 557 D N 1.203 121.707 120.400 0.174 0.000 2.116 557 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 557 D C 2.227 178.599 176.300 0.121 0.000 0.998 557 D CA 1.843 55.944 54.000 0.168 0.000 0.836 557 D CB -0.245 40.645 40.800 0.150 0.000 0.951 557 D HN 0.386 nan 8.370 nan 0.000 0.449 558 A N 0.606 123.483 122.820 0.095 0.000 1.930 558 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 558 A C 2.090 179.733 177.584 0.098 0.000 1.175 558 A CA 1.718 53.804 52.037 0.082 0.000 0.627 558 A CB -0.435 18.601 19.000 0.061 0.000 0.815 558 A HN 0.172 nan 8.150 nan 0.000 0.443 559 K N -0.313 120.149 120.400 0.103 0.000 2.097 559 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 559 K C 1.752 178.454 176.600 0.171 0.000 1.050 559 K CA 1.409 57.768 56.287 0.120 0.000 0.938 559 K CB -0.279 32.278 32.500 0.095 0.000 0.718 559 K HN 0.510 nan 8.250 nan 0.000 0.442 560 I N 0.563 121.231 120.570 0.163 0.000 2.315 560 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 560 I C 2.439 178.705 176.117 0.248 0.000 1.117 560 I CA 1.039 62.474 61.300 0.224 0.000 1.404 560 I CB -0.168 37.931 38.000 0.166 0.000 1.071 560 I HN 0.149 nan 8.210 nan 0.000 0.419 561 R N 0.778 121.373 120.500 0.159 0.000 2.081 561 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 561 R C 2.377 178.736 176.300 0.100 0.000 1.131 561 R CA 1.420 57.587 56.100 0.111 0.000 0.960 561 R CB -0.282 30.065 30.300 0.078 0.000 0.856 561 R HN 0.311 nan 8.270 nan 0.000 0.436 562 K N -0.046 120.426 120.400 0.120 0.000 2.057 562 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 562 K C 1.919 178.591 176.600 0.121 0.000 1.050 562 K CA 1.383 57.727 56.287 0.097 0.000 0.935 562 K CB -0.206 32.352 32.500 0.098 0.000 0.715 562 K HN 0.216 nan 8.250 nan 0.000 0.439 563 W N 1.878 123.186 121.300 0.013 0.000 2.388 563 W HA -0.162 4.491 4.660 -0.012 0.000 0.294 563 W C 1.996 178.515 176.519 0.000 0.000 1.212 563 W CA 2.236 59.587 57.345 0.011 0.000 1.271 563 W CB -0.185 29.293 29.460 0.030 0.000 1.126 563 W HN 0.213 nan 8.180 nan 0.000 0.535 564 S N -0.768 114.885 115.700 -0.079 0.000 2.528 564 S HA 0.083 4.553 4.470 -0.000 0.000 0.219 564 S C 1.095 175.548 174.600 -0.244 0.000 0.985 564 S CA 0.286 58.293 58.200 -0.322 0.000 0.914 564 S CB -0.615 62.568 63.200 -0.028 0.000 0.776 564 S HN 0.098 nan 8.310 nan 0.000 0.526 565 S N 1.380 116.994 115.700 -0.143 0.000 2.575 565 S HA 0.395 4.865 4.470 -0.000 0.000 0.295 565 S C 1.427 175.942 174.600 -0.142 0.000 1.267 565 S CA 0.761 58.897 58.200 -0.106 0.000 1.074 565 S CB -0.625 62.537 63.200 -0.064 0.000 0.829 565 S HN 1.475 nan 8.310 nan 0.000 0.497 566 G N 4.512 113.242 108.800 -0.117 0.000 2.168 566 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.263 566 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.263 566 G C 0.605 175.419 174.900 -0.144 0.000 0.977 566 G CA 0.842 45.874 45.100 -0.113 0.000 0.659 566 G HN 0.713 nan 8.290 nan 0.000 0.533 567 K N 0.053 120.337 120.400 -0.192 0.000 2.425 567 K HA 0.243 4.562 4.320 -0.000 0.000 0.201 567 K C 1.561 178.053 176.600 -0.179 0.000 1.128 567 K CA 0.556 56.710 56.287 -0.222 0.000 1.000 567 K CB 0.616 32.883 32.500 -0.387 0.000 0.961 567 K HN 0.578 nan 8.250 nan 0.000 0.555 568 S N 0.337 115.945 115.700 -0.154 0.000 2.552 568 S HA 0.173 4.643 4.470 -0.000 0.000 0.289 568 S C 1.203 175.725 174.600 -0.131 0.000 1.304 568 S CA 0.700 58.829 58.200 -0.119 0.000 1.063 568 S CB 0.540 63.688 63.200 -0.087 0.000 0.848 568 S HN 0.557 nan 8.310 nan 0.000 0.499 569 G N 2.225 110.955 108.800 -0.117 0.000 2.205 569 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.261 569 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.261 569 G C 0.044 174.860 174.900 -0.140 0.000 0.980 569 G CA 0.207 45.200 45.100 -0.179 0.000 0.632 569 G HN 1.018 nan 8.290 nan 0.000 0.533 570 N N 0.399 119.057 118.700 -0.071 0.000 2.511 570 N HA 0.413 5.152 4.740 -0.000 0.000 0.249 570 N C 1.110 176.636 175.510 0.026 0.000 0.971 570 N CA -0.507 52.544 53.050 0.002 0.000 0.938 570 N CB 1.166 39.636 38.487 -0.029 0.000 1.131 570 N HN 0.063 nan 8.380 nan 0.000 0.505 571 I N 4.697 125.314 120.570 0.078 0.000 2.353 571 I HA -0.037 4.133 4.170 -0.000 0.000 0.248 571 I C 2.031 178.165 176.117 0.028 0.000 1.119 571 I CA 1.306 62.639 61.300 0.055 0.000 1.417 571 I CB 0.064 38.081 38.000 0.028 0.000 1.078 571 I HN 0.503 nan 8.210 nan 0.000 0.421 572 R N -0.501 120.009 120.500 0.017 0.000 2.092 572 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 572 R C 2.350 178.670 176.300 0.034 0.000 1.119 572 R CA 1.436 57.553 56.100 0.029 0.000 0.970 572 R CB -0.447 29.872 30.300 0.032 0.000 0.864 572 R HN 0.299 nan 8.270 nan 0.000 0.440 573 S N 1.196 116.896 115.700 0.000 0.000 2.368 573 S HA -0.091 4.378 4.470 -0.000 0.000 0.225 573 S C 1.933 176.488 174.600 -0.076 0.000 1.030 573 S CA 1.097 59.269 58.200 -0.048 0.000 0.999 573 S CB -0.138 63.002 63.200 -0.100 0.000 0.844 573 S HN 0.199 nan 8.310 nan 0.000 0.459 574 L N 0.773 121.957 121.223 -0.065 0.000 2.023 574 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 574 L C 2.278 179.231 176.870 0.138 0.000 1.073 574 L CA 0.971 55.804 54.840 -0.012 0.000 0.745 574 L CB -0.636 41.450 42.059 0.046 0.000 0.900 574 L HN 0.255 nan 8.230 nan 0.000 0.435 575 L N -0.063 121.218 121.223 0.097 0.000 2.042 575 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 575 L C 2.773 179.788 176.870 0.243 0.000 1.076 575 L CA 1.629 56.538 54.840 0.114 0.000 0.749 575 L CB -0.648 41.516 42.059 0.175 0.000 0.893 575 L HN 0.402 nan 8.230 nan 0.000 0.432 576 S N -1.903 113.925 115.700 0.213 0.000 2.555 576 S HA -0.085 4.384 4.470 -0.000 0.000 0.230 576 S C 1.439 176.217 174.600 0.296 0.000 0.978 576 S CA 0.967 59.311 58.200 0.239 0.000 0.934 576 S CB -0.504 62.789 63.200 0.155 0.000 0.766 576 S HN 0.573 nan 8.310 nan 0.000 0.533 577 T N -1.918 112.833 114.554 0.329 0.000 3.170 577 T HA 0.424 4.774 4.350 -0.000 0.000 0.288 577 T C 1.118 176.172 174.700 0.591 0.000 0.992 577 T CA -0.411 62.005 62.100 0.526 0.000 0.909 577 T CB -0.451 68.687 68.868 0.450 0.000 1.133 577 T HN 0.258 nan 8.240 nan 0.000 0.530 578 L N 1.535 122.886 121.223 0.212 0.000 2.265 578 L HA -0.105 4.234 4.340 -0.000 0.000 0.215 578 L C 3.070 179.759 176.870 -0.302 0.000 1.117 578 L CA 1.307 55.989 54.840 -0.263 0.000 0.782 578 L CB -0.356 41.066 42.059 -1.063 0.000 0.914 578 L HN 0.485 nan 8.230 nan 0.000 0.441 579 Q N -0.747 119.003 119.800 -0.083 0.000 2.436 579 Q HA -0.199 4.141 4.340 -0.000 0.000 0.209 579 Q C 1.127 176.918 176.000 -0.348 0.000 0.965 579 Q CA 1.428 57.126 55.803 -0.175 0.000 0.910 579 Q CB -0.375 28.257 28.738 -0.177 0.000 0.980 579 Q HN 0.491 nan 8.270 nan 0.000 0.491 580 Y N -0.445 119.858 120.300 0.005 0.000 2.457 580 Y HA 0.204 4.752 4.550 -0.003 0.000 0.263 580 Y C 1.496 177.265 175.900 -0.218 0.000 1.164 580 Y CA -0.026 58.084 58.100 0.016 0.000 1.274 580 Y CB 0.610 39.208 38.460 0.231 0.000 1.097 580 Y HN 0.149 nan 8.280 nan 0.000 0.523 581 I N -1.557 118.743 120.570 -0.450 0.000 4.338 581 I HA 0.199 4.369 4.170 -0.000 0.000 0.315 581 I C 0.214 176.074 176.117 -0.429 0.000 1.262 581 I CA 0.225 61.128 61.300 -0.662 0.000 1.298 581 I CB 0.342 37.382 38.000 -1.600 0.000 1.257 581 I HN -0.212 nan 8.210 nan 0.000 0.444 582 L N 1.357 122.296 121.223 -0.474 0.000 2.436 582 L HA 0.151 4.490 4.340 -0.000 0.000 0.265 582 L C -0.307 176.387 176.870 -0.294 0.000 1.168 582 L CA -0.651 53.873 54.840 -0.526 0.000 0.815 582 L CB 0.181 41.810 42.059 -0.716 0.000 1.109 582 L HN 0.287 nan 8.230 nan 0.000 0.462 583 W N 0.847 122.094 121.300 -0.087 0.000 2.049 583 W HA 0.338 4.995 4.660 -0.004 0.000 0.356 583 W C 0.466 176.966 176.519 -0.032 0.000 1.323 583 W CA -0.793 56.521 57.345 -0.052 0.000 1.336 583 W CB -0.203 29.232 29.460 -0.040 0.000 1.176 583 W HN 0.301 nan 8.180 nan 0.000 0.623 584 S N 1.181 117.016 115.700 0.225 0.000 2.546 584 S HA 0.327 4.796 4.470 -0.000 0.000 0.290 584 S C 1.164 175.864 174.600 0.167 0.000 1.290 584 S CA 1.269 59.546 58.200 0.128 0.000 1.069 584 S CB -0.286 62.982 63.200 0.113 0.000 0.846 584 S HN 1.627 nan 8.310 nan 0.000 0.495 585 G N 2.875 111.710 108.800 0.059 0.000 2.198 585 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 585 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 585 G C 0.914 175.863 174.900 0.082 0.000 1.025 585 G CA 0.823 45.964 45.100 0.068 0.000 0.769 585 G HN 1.140 nan 8.290 nan 0.000 0.507 586 S N -1.295 114.355 115.700 -0.083 0.000 2.419 586 S HA 0.280 4.750 4.470 -0.000 0.000 0.233 586 S C 2.442 177.009 174.600 -0.054 0.000 1.016 586 S CA 1.676 59.753 58.200 -0.205 0.000 0.974 586 S CB -0.099 62.634 63.200 -0.778 0.000 0.786 586 S HN 2.417 nan 8.310 nan 0.000 0.492 587 G N -0.242 108.538 108.800 -0.033 0.000 2.179 587 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 587 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 587 G C -0.206 174.692 174.900 -0.004 0.000 0.990 587 G CA -0.107 44.984 45.100 -0.014 0.000 0.646 587 G HN 0.589 nan 8.290 nan 0.000 0.517 588 W N 2.854 124.048 121.300 -0.178 0.000 2.303 588 W HA 0.550 5.216 4.660 0.010 0.000 0.318 588 W C -0.205 176.238 176.519 -0.126 0.000 1.362 588 W CA 0.146 57.394 57.345 -0.161 0.000 1.234 588 W CB 0.403 29.736 29.460 -0.211 0.000 1.248 588 W HN 0.046 nan 8.180 nan 0.000 0.546 589 K N 8.120 127.972 120.400 -0.913 0.000 2.183 589 K HA 0.269 4.588 4.320 -0.000 0.000 0.274 589 K C -2.008 174.014 176.600 -0.962 0.000 1.009 589 K CA -1.631 54.227 56.287 -0.716 0.000 0.888 589 K CB 1.090 33.297 32.500 -0.489 0.000 1.078 589 K HN 0.209 nan 8.250 nan 0.000 0.459 590 P HA -0.041 nan 4.420 nan 0.000 0.265 590 P C -0.767 176.448 177.300 -0.141 0.000 1.187 590 P CA -0.121 62.895 63.100 -0.139 0.000 0.766 590 P CB 0.598 32.273 31.700 -0.043 0.000 0.820 591 V N 4.777 124.714 119.914 0.038 0.000 2.488 591 V HA 0.302 4.422 4.120 -0.000 0.000 0.293 591 V C -2.034 174.122 176.094 0.104 0.000 1.027 591 V CA -1.827 60.492 62.300 0.031 0.000 0.862 591 V CB 1.789 33.642 31.823 0.049 0.000 1.008 591 V HN 0.544 nan 8.190 nan 0.000 0.428 592 P HA 0.328 nan 4.420 nan 0.000 0.274 592 P C 1.056 178.400 177.300 0.073 0.000 1.246 592 P CA -0.397 62.748 63.100 0.076 0.000 0.795 592 P CB 1.565 33.295 31.700 0.050 0.000 1.006 593 L N 0.255 121.521 121.223 0.071 0.000 2.129 593 L HA -0.176 4.163 4.340 -0.000 0.000 0.212 593 L C 2.426 179.326 176.870 0.050 0.000 1.087 593 L CA 1.477 56.354 54.840 0.061 0.000 0.757 593 L CB -0.624 41.467 42.059 0.052 0.000 0.896 593 L HN 0.332 nan 8.230 nan 0.000 0.434 594 M N -1.033 118.593 119.600 0.042 0.000 2.460 594 M HA -0.118 4.361 4.480 -0.000 0.000 0.263 594 M C 0.746 177.066 176.300 0.033 0.000 1.071 594 M CA 1.200 56.521 55.300 0.035 0.000 1.096 594 M CB -0.720 31.897 32.600 0.028 0.000 1.408 594 M HN 0.159 nan 8.290 nan 0.000 0.463 595 D N 0.272 120.692 120.400 0.034 0.000 2.342 595 D HA 0.132 4.772 4.640 -0.000 0.000 0.221 595 D C 0.923 177.245 176.300 0.037 0.000 1.101 595 D CA 0.263 54.280 54.000 0.027 0.000 0.837 595 D CB 0.156 40.964 40.800 0.013 0.000 0.938 595 D HN 0.456 nan 8.370 nan 0.000 0.508 596 M N -1.812 117.816 119.600 0.046 0.000 3.404 596 M HA 0.302 4.782 4.480 -0.000 0.000 0.398 596 M C -0.335 175.994 176.300 0.050 0.000 1.599 596 M CA -0.243 55.086 55.300 0.048 0.000 0.696 596 M CB 0.820 33.453 32.600 0.054 0.000 1.427 596 M HN -0.321 nan 8.290 nan 0.000 0.502 597 I N 0.855 121.459 120.570 0.056 0.000 2.368 597 I HA 0.075 4.245 4.170 -0.000 0.000 0.238 597 I C 1.633 177.803 176.117 0.088 0.000 1.076 597 I CA 1.012 62.351 61.300 0.065 0.000 1.397 597 I CB -0.674 37.357 38.000 0.052 0.000 1.141 597 I HN 0.594 nan 8.210 nan 0.000 0.430 598 E N 1.668 121.918 120.200 0.083 0.000 2.374 598 E HA 0.076 4.425 4.350 -0.000 0.000 0.260 598 E C 1.157 177.845 176.600 0.147 0.000 1.101 598 E CA 0.321 56.781 56.400 0.100 0.000 0.907 598 E CB 0.706 30.450 29.700 0.074 0.000 1.014 598 E HN 0.219 nan 8.360 nan 0.000 0.427 599 G N 2.378 111.288 108.800 0.184 0.000 2.476 599 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.218 599 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.218 599 G C 1.206 176.255 174.900 0.250 0.000 1.164 599 G CA 0.950 46.229 45.100 0.297 0.000 0.768 599 G HN 0.558 nan 8.290 nan 0.000 0.560 600 N N 1.172 119.971 118.700 0.165 0.000 2.149 600 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 600 N C 2.374 177.961 175.510 0.129 0.000 1.019 600 N CA 1.303 54.440 53.050 0.145 0.000 0.857 600 N CB -0.504 38.043 38.487 0.101 0.000 0.997 600 N HN 0.358 nan 8.380 nan 0.000 0.426 601 A N 0.336 123.218 122.820 0.104 0.000 1.930 601 A HA -0.038 4.281 4.320 -0.000 0.000 0.217 601 A C 2.431 180.060 177.584 0.074 0.000 1.175 601 A CA 1.081 53.164 52.037 0.076 0.000 0.627 601 A CB -0.664 18.372 19.000 0.060 0.000 0.815 601 A HN 0.092 nan 8.150 nan 0.000 0.443 602 V N 0.282 120.228 119.914 0.052 0.000 2.261 602 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 602 V C 2.624 178.767 176.094 0.081 0.000 1.047 602 V CA 2.267 64.531 62.300 -0.061 0.000 1.015 602 V CB -0.868 30.683 31.823 -0.454 0.000 0.642 602 V HN 0.529 nan 8.190 nan 0.000 0.446 603 R N 0.069 120.699 120.500 0.215 0.000 2.105 603 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 603 R C 2.414 178.847 176.300 0.223 0.000 1.135 603 R CA 1.752 58.071 56.100 0.364 0.000 0.967 603 R CB -0.371 30.192 30.300 0.439 0.000 0.861 603 R HN 0.482 nan 8.270 nan 0.000 0.442 604 K N 0.423 120.915 120.400 0.153 0.000 2.057 604 K HA -0.069 4.250 4.320 -0.000 0.000 0.206 604 K C 2.074 178.731 176.600 0.095 0.000 1.050 604 K CA 1.573 57.919 56.287 0.099 0.000 0.935 604 K CB 0.070 32.610 32.500 0.066 0.000 0.715 604 K HN -0.028 nan 8.250 nan 0.000 0.439 605 S N -0.190 115.586 115.700 0.128 0.000 2.383 605 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 605 S C 1.515 176.269 174.600 0.256 0.000 1.026 605 S CA 0.915 59.234 58.200 0.200 0.000 0.981 605 S CB -0.390 62.942 63.200 0.220 0.000 0.818 605 S HN 0.416 nan 8.310 nan 0.000 0.472 606 Y N 2.373 122.691 120.300 0.029 0.000 2.181 606 Y HA -0.176 4.371 4.550 -0.007 0.000 0.288 606 Y C 2.572 178.395 175.900 -0.128 0.000 1.146 606 Y CA 1.995 60.029 58.100 -0.111 0.000 1.164 606 Y CB -0.648 37.605 38.460 -0.346 0.000 0.982 606 Y HN 0.250 nan 8.280 nan 0.000 0.515 607 Q N 0.298 120.014 119.800 -0.140 0.000 2.061 607 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 607 Q C 2.323 178.254 176.000 -0.115 0.000 0.984 607 Q CA 2.077 57.772 55.803 -0.180 0.000 0.846 607 Q CB -0.196 28.518 28.738 -0.040 0.000 0.902 607 Q HN 0.490 nan 8.270 nan 0.000 0.421 608 R N -0.227 120.280 120.500 0.012 0.000 2.091 608 R HA -0.154 4.185 4.340 -0.000 0.000 0.238 608 R C 2.333 178.748 176.300 0.192 0.000 1.136 608 R CA 1.218 57.378 56.100 0.101 0.000 0.959 608 R CB -0.459 29.901 30.300 0.100 0.000 0.856 608 R HN 0.346 nan 8.270 nan 0.000 0.437 609 A N 1.150 124.081 122.820 0.185 0.000 1.898 609 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 609 A C 2.089 179.603 177.584 -0.117 0.000 1.181 609 A CA 0.978 52.987 52.037 -0.046 0.000 0.620 609 A CB -0.396 18.453 19.000 -0.252 0.000 0.819 609 A HN 0.110 nan 8.150 nan 0.000 0.442 610 L N -0.215 120.861 121.223 -0.244 0.000 2.042 610 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 610 L C 2.386 179.220 176.870 -0.061 0.000 1.076 610 L CA 1.575 56.331 54.840 -0.139 0.000 0.749 610 L CB -0.657 41.236 42.059 -0.277 0.000 0.893 610 L HN 0.403 nan 8.230 nan 0.000 0.432 611 L N -1.653 119.526 121.223 -0.073 0.000 2.362 611 L HA -0.172 4.168 4.340 -0.000 0.000 0.219 611 L C 2.214 179.069 176.870 -0.026 0.000 1.134 611 L CA 0.783 55.590 54.840 -0.055 0.000 0.807 611 L CB -0.257 41.774 42.059 -0.046 0.000 0.927 611 L HN 0.280 nan 8.230 nan 0.000 0.447 612 I N -1.001 119.561 120.570 -0.012 0.000 2.494 612 I HA -0.166 4.004 4.170 -0.000 0.000 0.250 612 I C 1.956 178.053 176.117 -0.033 0.000 1.112 612 I CA 0.930 62.222 61.300 -0.013 0.000 1.438 612 I CB 0.143 38.133 38.000 -0.017 0.000 1.111 612 I HN 0.144 nan 8.210 nan 0.000 0.431 613 L N -0.717 120.466 121.223 -0.067 0.000 2.554 613 L HA 0.092 4.431 4.340 -0.000 0.000 0.225 613 L C 0.846 177.508 176.870 -0.346 0.000 1.104 613 L CA -0.133 54.644 54.840 -0.104 0.000 0.866 613 L CB -0.257 41.797 42.059 -0.009 0.000 1.047 613 L HN 0.220 nan 8.230 nan 0.000 0.468 614 H N 2.420 121.203 119.070 -0.477 0.000 2.964 614 H HA -0.006 4.553 4.556 0.005 0.000 0.328 614 H C -1.408 173.648 175.328 -0.453 0.000 1.030 614 H CA -1.053 54.563 56.048 -0.719 0.000 1.445 614 H CB 1.097 30.630 29.762 -0.382 0.000 1.449 614 H HN -0.122 nan 8.280 nan 0.000 0.581 615 P HA -0.190 nan 4.420 nan 0.000 0.218 615 P C 0.936 178.223 177.300 -0.021 0.000 1.148 615 P CA 1.465 64.424 63.100 -0.235 0.000 0.822 615 P CB 0.346 31.883 31.700 -0.273 0.000 0.784 616 D N -0.178 120.344 120.400 0.203 0.000 2.144 616 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 616 D C 1.955 178.284 176.300 0.049 0.000 0.978 616 D CA 1.120 55.207 54.000 0.145 0.000 0.833 616 D CB -0.173 40.721 40.800 0.155 0.000 0.961 616 D HN -0.092 nan 8.370 nan 0.000 0.470 617 K N -0.104 120.320 120.400 0.041 0.000 2.097 617 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 617 K C 2.306 178.912 176.600 0.010 0.000 1.050 617 K CA 0.467 56.748 56.287 -0.011 0.000 0.938 617 K CB -0.297 32.185 32.500 -0.030 0.000 0.718 617 K HN 0.309 nan 8.250 nan 0.000 0.442 618 L N 0.894 122.127 121.223 0.016 0.000 2.056 618 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 618 L C 2.806 179.683 176.870 0.011 0.000 1.078 618 L CA 1.184 56.044 54.840 0.032 0.000 0.749 618 L CB -0.432 41.645 42.059 0.030 0.000 0.901 618 L HN 0.146 nan 8.230 nan 0.000 0.433 619 Q N 0.535 120.335 119.800 0.000 0.000 2.030 619 Q HA -0.272 4.067 4.340 -0.000 0.000 0.204 619 Q C 2.103 178.101 176.000 -0.004 0.000 0.986 619 Q CA 1.875 57.675 55.803 -0.005 0.000 0.843 619 Q CB -0.276 28.459 28.738 -0.004 0.000 0.904 619 Q HN 0.458 nan 8.270 nan 0.000 0.420 620 Q N -0.720 119.079 119.800 -0.002 0.000 2.364 620 Q HA -0.076 4.264 4.340 -0.000 0.000 0.209 620 Q C 1.342 177.341 176.000 -0.001 0.000 0.977 620 Q CA 0.953 56.753 55.803 -0.005 0.000 0.885 620 Q CB 0.135 28.866 28.738 -0.013 0.000 0.941 620 Q HN 0.167 nan 8.270 nan 0.000 0.464 621 K N -0.755 119.650 120.400 0.008 0.000 2.374 621 K HA 0.100 4.420 4.320 -0.000 0.000 0.196 621 K C 0.690 177.296 176.600 0.010 0.000 1.023 621 K CA 0.619 56.917 56.287 0.018 0.000 1.103 621 K CB 0.998 33.525 32.500 0.044 0.000 0.848 621 K HN 0.301 nan 8.250 nan 0.000 0.528 622 G N 1.844 110.642 108.800 -0.003 0.000 2.198 622 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 622 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 622 G C 0.307 175.185 174.900 -0.037 0.000 1.042 622 G CA 0.301 45.390 45.100 -0.018 0.000 0.791 622 G HN 0.463 nan 8.290 nan 0.000 0.502 623 A N -0.033 122.764 122.820 -0.040 0.000 2.448 623 A HA 0.696 5.016 4.320 -0.000 0.000 0.239 623 A C 1.276 178.786 177.584 -0.123 0.000 1.080 623 A CA 0.937 52.915 52.037 -0.098 0.000 0.779 623 A CB 0.266 19.217 19.000 -0.083 0.000 1.026 623 A HN 2.139 nan 8.150 nan 0.000 0.499 624 S N 0.619 116.203 115.700 -0.192 0.000 2.614 624 S HA 0.453 4.923 4.470 -0.000 0.000 0.265 624 S C 1.300 175.820 174.600 -0.133 0.000 1.303 624 S CA -0.088 58.016 58.200 -0.160 0.000 1.000 624 S CB 1.036 64.118 63.200 -0.196 0.000 0.935 624 S HN 1.727 nan 8.310 nan 0.000 0.551 625 A N 2.138 124.903 122.820 -0.090 0.000 1.917 625 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 625 A C 2.033 179.595 177.584 -0.037 0.000 1.182 625 A CA 1.924 53.930 52.037 -0.052 0.000 0.633 625 A CB -1.201 17.771 19.000 -0.046 0.000 0.819 625 A HN 0.855 nan 8.150 nan 0.000 0.448 626 N N -0.426 118.224 118.700 -0.083 0.000 2.300 626 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 626 N C 1.866 177.328 175.510 -0.080 0.000 1.016 626 N CA 1.263 54.276 53.050 -0.061 0.000 0.876 626 N CB -0.436 37.989 38.487 -0.103 0.000 0.979 626 N HN 0.667 nan 8.380 nan 0.000 0.432 627 Q N 0.754 120.398 119.800 -0.260 0.000 2.084 627 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 627 Q C 1.750 177.653 176.000 -0.160 0.000 0.978 627 Q CA 1.222 56.727 55.803 -0.497 0.000 0.844 627 Q CB -0.002 28.173 28.738 -0.939 0.000 0.898 627 Q HN 0.351 nan 8.270 nan 0.000 0.426 628 K N -0.221 120.133 120.400 -0.078 0.000 2.026 628 K HA -0.200 4.119 4.320 -0.000 0.000 0.208 628 K C 1.982 178.611 176.600 0.050 0.000 1.048 628 K CA 1.355 57.643 56.287 0.001 0.000 0.929 628 K CB -0.292 32.203 32.500 -0.009 0.000 0.713 628 K HN 0.197 nan 8.250 nan 0.000 0.439 629 Y N 1.409 121.689 120.300 -0.033 0.000 2.097 629 Y HA -0.285 4.271 4.550 0.011 0.000 0.282 629 Y C 2.373 178.289 175.900 0.026 0.000 1.152 629 Y CA 1.758 59.854 58.100 -0.006 0.000 1.136 629 Y CB -0.124 38.326 38.460 -0.017 0.000 0.975 629 Y HN -0.017 nan 8.280 nan 0.000 0.498 630 M N -0.590 119.127 119.600 0.194 0.000 2.086 630 M HA -0.225 4.254 4.480 -0.000 0.000 0.261 630 M C 2.352 178.701 176.300 0.083 0.000 1.067 630 M CA 1.952 57.344 55.300 0.153 0.000 1.116 630 M CB -0.321 32.417 32.600 0.230 0.000 1.348 630 M HN 0.453 nan 8.290 nan 0.000 0.407 631 A N -0.240 122.666 122.820 0.144 0.000 1.902 631 A HA -0.248 4.071 4.320 -0.000 0.000 0.217 631 A C 1.907 179.519 177.584 0.046 0.000 1.181 631 A CA 2.048 54.156 52.037 0.117 0.000 0.623 631 A CB -0.913 18.183 19.000 0.159 0.000 0.818 631 A HN 0.685 nan 8.150 nan 0.000 0.443 632 E N -0.272 119.912 120.200 -0.027 0.000 2.077 632 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 632 E C 1.696 178.284 176.600 -0.021 0.000 0.989 632 E CA 1.331 57.711 56.400 -0.032 0.000 0.800 632 E CB -0.027 29.599 29.700 -0.123 0.000 0.746 632 E HN 0.359 nan 8.360 nan 0.000 0.452 633 K N 0.265 120.592 120.400 -0.122 0.000 2.057 633 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 633 K C 2.232 178.850 176.600 0.029 0.000 1.050 633 K CA 0.887 57.128 56.287 -0.077 0.000 0.935 633 K CB -0.541 31.888 32.500 -0.118 0.000 0.715 633 K HN 0.127 nan 8.250 nan 0.000 0.439 634 V N 1.066 121.006 119.914 0.044 0.000 2.427 634 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 634 V C 2.134 178.295 176.094 0.112 0.000 1.051 634 V CA 1.364 63.707 62.300 0.071 0.000 1.048 634 V CB -0.545 31.245 31.823 -0.054 0.000 0.666 634 V HN 0.084 nan 8.190 nan 0.000 0.456 635 F N 1.314 121.241 119.950 -0.038 0.000 2.134 635 F HA -0.138 4.407 4.527 0.029 0.000 0.299 635 F C 2.356 178.160 175.800 0.007 0.000 1.097 635 F CA 1.825 59.804 58.000 -0.034 0.000 1.264 635 F CB -0.283 38.672 39.000 -0.073 0.000 1.001 635 F HN 0.221 nan 8.300 nan 0.000 0.479 636 E N 0.298 120.511 120.200 0.022 0.000 2.070 636 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 636 E C 2.293 178.861 176.600 -0.054 0.000 1.004 636 E CA 1.875 58.247 56.400 -0.047 0.000 0.805 636 E CB -0.472 29.232 29.700 0.005 0.000 0.744 636 E HN 0.441 nan 8.360 nan 0.000 0.451 637 L N 0.561 121.787 121.223 0.004 0.000 2.046 637 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 637 L C 2.497 179.379 176.870 0.021 0.000 1.077 637 L CA 0.864 55.722 54.840 0.030 0.000 0.747 637 L CB -0.344 41.776 42.059 0.102 0.000 0.896 637 L HN 0.164 nan 8.230 nan 0.000 0.432 638 L N -0.871 120.356 121.223 0.007 0.000 2.017 638 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 638 L C 2.808 179.708 176.870 0.051 0.000 1.073 638 L CA 1.331 56.199 54.840 0.047 0.000 0.745 638 L CB -0.526 41.552 42.059 0.032 0.000 0.894 638 L HN 0.374 nan 8.230 nan 0.000 0.432 639 Q N -0.408 119.309 119.800 -0.138 0.000 2.084 639 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 639 Q C 2.101 178.142 176.000 0.068 0.000 0.978 639 Q CA 1.654 57.421 55.803 -0.061 0.000 0.844 639 Q CB -0.132 28.457 28.738 -0.248 0.000 0.898 639 Q HN 0.531 nan 8.270 nan 0.000 0.426 640 E N 0.415 120.628 120.200 0.022 0.000 2.110 640 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 640 E C 1.818 178.461 176.600 0.071 0.000 0.988 640 E CA 0.968 57.389 56.400 0.036 0.000 0.804 640 E CB 0.024 29.727 29.700 0.005 0.000 0.745 640 E HN 0.290 nan 8.360 nan 0.000 0.458 641 A N 1.656 124.526 122.820 0.083 0.000 1.929 641 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 641 A C 2.009 179.709 177.584 0.193 0.000 1.176 641 A CA 0.886 52.992 52.037 0.115 0.000 0.628 641 A CB -1.235 17.814 19.000 0.082 0.000 0.816 641 A HN 0.719 nan 8.150 nan 0.000 0.444 642 W N 1.002 122.255 121.300 -0.079 0.000 2.338 642 W HA -0.244 4.401 4.660 -0.024 0.000 0.304 642 W C 1.474 177.970 176.519 -0.039 0.000 1.212 642 W CA 2.111 59.336 57.345 -0.200 0.000 1.264 642 W CB -0.252 28.865 29.460 -0.572 0.000 1.142 642 W HN 0.542 nan 8.180 nan 0.000 0.512 643 D N -1.112 119.288 120.400 0.001 0.000 2.144 643 D HA -0.286 4.353 4.640 -0.000 0.000 0.200 643 D C 2.052 178.294 176.300 -0.098 0.000 0.978 643 D CA 1.893 55.822 54.000 -0.118 0.000 0.833 643 D CB -0.389 40.410 40.800 -0.000 0.000 0.961 643 D HN 0.202 nan 8.370 nan 0.000 0.470 644 H N -1.128 117.896 119.070 -0.078 0.000 2.321 644 H HA -0.135 4.421 4.556 0.001 0.000 0.300 644 H C 1.739 177.014 175.328 -0.089 0.000 1.087 644 H CA 1.894 57.902 56.048 -0.068 0.000 1.319 644 H CB -0.514 29.238 29.762 -0.017 0.000 1.379 644 H HN 0.239 nan 8.280 nan 0.000 0.501 645 F N 1.318 121.182 119.950 -0.142 0.000 2.091 645 F HA -0.255 4.266 4.527 -0.011 0.000 0.299 645 F C 1.835 177.423 175.800 -0.354 0.000 1.103 645 F CA 1.831 59.694 58.000 -0.227 0.000 1.228 645 F CB -0.512 38.383 39.000 -0.176 0.000 0.984 645 F HN 0.207 nan 8.300 nan 0.000 0.477 646 N N -0.312 117.979 118.700 -0.681 0.000 2.521 646 N HA -0.052 4.687 4.740 -0.000 0.000 0.188 646 N C 1.342 176.533 175.510 -0.532 0.000 1.146 646 N CA 1.367 53.957 53.050 -0.766 0.000 0.893 646 N CB -0.086 37.958 38.487 -0.738 0.000 0.975 646 N HN 0.618 nan 8.380 nan 0.000 0.451 647 T N -3.282 110.995 114.554 -0.461 0.000 3.400 647 T HA 0.223 4.573 4.350 -0.000 0.000 0.228 647 T C 1.863 176.338 174.700 -0.376 0.000 0.992 647 T CA -0.244 61.646 62.100 -0.351 0.000 1.222 647 T CB -0.084 68.631 68.868 -0.255 0.000 1.236 647 T HN -0.104 nan 8.240 nan 0.000 0.357 648 L N 1.475 122.407 121.223 -0.485 0.000 2.162 648 L HA 0.421 4.761 4.340 -0.000 0.000 0.205 648 L C 1.905 178.506 176.870 -0.447 0.000 1.086 648 L CA 0.789 55.335 54.840 -0.491 0.000 0.778 648 L CB -1.169 40.520 42.059 -0.618 0.000 0.928 648 L HN 0.871 nan 8.230 nan 0.000 0.446 649 G N 0.196 108.681 108.800 -0.524 0.000 2.645 649 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.239 649 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.239 649 G C -2.702 172.203 174.900 0.008 0.000 1.331 649 G CA -0.275 44.711 45.100 -0.189 0.000 0.890 649 G HN 0.177 nan 8.290 nan 0.000 0.572 650 P HA 0.000 nan 4.420 nan 0.000 0.216 650 P CA 0.000 63.180 63.100 0.134 0.000 0.800 650 P CB 0.000 31.772 31.700 0.120 0.000 0.726