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 1x0g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVELTPAAIQ ELERLQTHGV RRGQAAILRI QVQPSECGDW RYDLALVAEP DATA SEQUENCE KPTDLLTQSQ GWTIAIAAEA AELLRGLRVD YIEDLMGGAF RFHNPNASQT DATA SEQUENCE CGCGMAFRVS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 V N 2.743 122.664 119.914 0.012 0.000 2.555 2 V HA 0.371 4.492 4.120 0.001 0.000 0.286 2 V C -0.368 175.733 176.094 0.012 0.000 1.044 2 V CA -0.400 61.908 62.300 0.012 0.000 1.026 2 V CB 0.215 32.045 31.823 0.012 0.000 0.981 2 V HN 0.588 nan 8.190 nan 0.000 0.480 3 E N 5.360 125.567 120.200 0.013 0.000 2.191 3 E HA 0.729 5.080 4.350 0.001 0.000 0.274 3 E C -1.364 175.243 176.600 0.012 0.000 0.948 3 E CA -0.862 55.545 56.400 0.012 0.000 0.802 3 E CB 2.099 31.806 29.700 0.012 0.000 1.137 3 E HN 0.490 nan 8.360 nan 0.000 0.397 4 L N 2.372 123.601 121.223 0.011 0.000 2.342 4 L HA 0.294 4.635 4.340 0.001 0.000 0.276 4 L C 0.415 177.292 176.870 0.011 0.000 0.997 4 L CA -0.868 53.979 54.840 0.012 0.000 0.838 4 L CB 1.685 43.751 42.059 0.012 0.000 1.224 4 L HN 0.693 nan 8.230 nan 0.000 0.416 5 T N -0.563 113.997 114.554 0.011 0.000 2.734 5 T HA 0.167 4.518 4.350 0.001 0.000 0.314 5 T C -1.654 173.053 174.700 0.011 0.000 1.057 5 T CA -1.077 61.029 62.100 0.010 0.000 1.047 5 T CB 0.575 69.448 68.868 0.009 0.000 0.991 5 T HN 0.424 nan 8.240 nan 0.000 0.540 6 P HA 0.161 nan 4.420 nan 0.000 0.231 6 P C 1.348 178.655 177.300 0.013 0.000 1.168 6 P CA 0.594 63.700 63.100 0.011 0.000 0.779 6 P CB -0.311 31.395 31.700 0.010 0.000 0.844 7 A N 0.661 123.488 122.820 0.012 0.000 2.015 7 A HA 0.069 4.390 4.320 0.001 0.000 0.219 7 A C 2.359 179.953 177.584 0.017 0.000 1.163 7 A CA 1.648 53.694 52.037 0.014 0.000 0.646 7 A CB -1.284 17.722 19.000 0.010 0.000 0.806 7 A HN 0.223 nan 8.150 nan 0.000 0.448 8 A N -0.139 122.690 122.820 0.015 0.000 1.968 8 A HA 0.052 4.372 4.320 0.001 0.000 0.217 8 A C 2.030 179.626 177.584 0.020 0.000 1.169 8 A CA 1.192 53.240 52.037 0.017 0.000 0.638 8 A CB -0.488 18.521 19.000 0.015 0.000 0.812 8 A HN 0.459 nan 8.150 nan 0.000 0.446 9 I N 0.283 120.863 120.570 0.018 0.000 2.226 9 I HA -0.331 3.840 4.170 0.001 0.000 0.245 9 I C 2.694 178.823 176.117 0.021 0.000 1.100 9 I CA 1.610 62.921 61.300 0.018 0.000 1.374 9 I CB -0.368 37.641 38.000 0.015 0.000 1.057 9 I HN 0.474 nan 8.210 nan 0.000 0.413 10 Q N 0.218 120.031 119.800 0.021 0.000 2.224 10 Q HA -0.249 4.091 4.340 0.001 0.000 0.203 10 Q C 1.902 177.920 176.000 0.030 0.000 0.970 10 Q CA 1.425 57.242 55.803 0.024 0.000 0.865 10 Q CB -0.308 28.444 28.738 0.023 0.000 0.922 10 Q HN 0.455 nan 8.270 nan 0.000 0.445 11 E N 1.803 122.024 120.200 0.034 0.000 2.051 11 E HA -0.087 4.264 4.350 0.001 0.000 0.189 11 E C 1.929 178.555 176.600 0.042 0.000 0.979 11 E CA 0.690 57.117 56.400 0.045 0.000 0.803 11 E CB -0.295 29.434 29.700 0.048 0.000 0.761 11 E HN 0.307 nan 8.360 nan 0.000 0.451 12 L N 0.785 122.028 121.223 0.035 0.000 1.990 12 L HA -0.257 4.084 4.340 0.001 0.000 0.213 12 L C 2.571 179.461 176.870 0.032 0.000 1.072 12 L CA 2.177 57.036 54.840 0.032 0.000 0.755 12 L CB -0.620 41.454 42.059 0.025 0.000 0.889 12 L HN 0.265 nan 8.230 nan 0.000 0.432 13 E N -0.481 119.735 120.200 0.028 0.000 2.085 13 E HA -0.276 4.075 4.350 0.001 0.000 0.194 13 E C 2.274 178.892 176.600 0.029 0.000 0.994 13 E CA 0.904 57.319 56.400 0.025 0.000 0.801 13 E CB -0.291 29.422 29.700 0.021 0.000 0.743 13 E HN 0.333 nan 8.360 nan 0.000 0.453 14 R N 1.047 121.567 120.500 0.032 0.000 2.159 14 R HA -0.127 4.214 4.340 0.001 0.000 0.237 14 R C 2.052 178.381 176.300 0.048 0.000 1.131 14 R CA 0.892 57.011 56.100 0.033 0.000 0.982 14 R CB -0.104 30.216 30.300 0.033 0.000 0.868 14 R HN 0.234 nan 8.270 nan 0.000 0.453 15 L N 0.436 121.692 121.223 0.055 0.000 2.375 15 L HA -0.062 4.278 4.340 0.001 0.000 0.215 15 L C 2.293 179.202 176.870 0.065 0.000 1.108 15 L CA 0.438 55.322 54.840 0.073 0.000 0.830 15 L CB 0.025 42.123 42.059 0.065 0.000 0.959 15 L HN 0.209 nan 8.230 nan 0.000 0.457 16 Q N -0.643 119.184 119.800 0.045 0.000 2.167 16 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 16 Q C 1.547 177.570 176.000 0.037 0.000 0.970 16 Q CA 1.717 57.540 55.803 0.034 0.000 0.855 16 Q CB -0.710 28.042 28.738 0.024 0.000 0.911 16 Q HN 0.468 nan 8.270 nan 0.000 0.438 17 T N -1.317 113.267 114.554 0.051 0.000 3.595 17 T HA -0.089 4.262 4.350 0.001 0.000 0.185 17 T C 0.213 174.989 174.700 0.127 0.000 0.714 17 T CA 0.267 62.405 62.100 0.064 0.000 2.571 17 T CB -0.699 68.201 68.868 0.053 0.000 2.075 17 T HN 0.450 nan 8.240 nan 0.000 0.333 18 H N 1.561 120.629 119.070 -0.003 0.000 3.098 18 H HA -0.129 4.428 4.556 0.001 0.000 0.279 18 H C 1.104 176.428 175.328 -0.007 0.000 0.770 18 H CA 1.417 57.461 56.048 -0.007 0.000 0.867 18 H CB -1.226 28.531 29.762 -0.007 0.000 1.490 18 H HN 1.325 nan 8.280 nan 0.000 0.299 19 G N 2.337 111.342 108.800 0.340 0.000 4.365 19 G HA2 -0.231 3.730 3.960 0.001 0.000 0.214 19 G HA3 -0.231 3.730 3.960 0.001 0.000 0.214 19 G C 0.395 175.329 174.900 0.058 0.000 1.450 19 G CA 0.442 45.626 45.100 0.141 0.000 0.937 19 G HN 1.612 nan 8.290 nan 0.000 0.625 20 V N 0.344 120.276 119.914 0.030 0.000 5.803 20 V HA 0.241 4.361 4.120 0.001 0.000 0.698 20 V C 0.138 176.235 176.094 0.005 0.000 2.001 20 V CA -0.472 61.839 62.300 0.018 0.000 3.667 20 V CB 0.895 32.724 31.823 0.009 0.000 0.158 20 V HN 0.416 nan 8.190 nan 0.000 0.568 21 R N 2.659 123.164 120.500 0.008 0.000 4.792 21 R HA 0.362 4.703 4.340 0.001 0.000 0.205 21 R C 0.606 176.908 176.300 0.002 0.000 1.875 21 R CA -0.099 55.998 56.100 -0.006 0.000 1.588 21 R CB -0.992 29.296 30.300 -0.020 0.000 1.401 21 R HN 0.602 nan 8.270 nan 0.000 0.834 22 R N -0.647 119.854 120.500 0.002 0.000 2.011 22 R HA -0.108 4.232 4.340 0.001 0.000 0.379 22 R C 0.221 176.525 176.300 0.006 0.000 1.107 22 R CA 0.546 56.647 56.100 0.003 0.000 0.754 22 R CB -1.298 29.002 30.300 -0.000 0.000 2.460 22 R HN 0.639 nan 8.270 nan 0.000 0.482 23 G N 2.834 111.638 108.800 0.007 0.000 3.194 23 G HA2 -0.121 3.839 3.960 0.001 0.000 0.208 23 G HA3 -0.121 3.839 3.960 0.001 0.000 0.208 23 G C 0.243 175.146 174.900 0.006 0.000 1.240 23 G CA 0.268 45.372 45.100 0.007 0.000 1.044 23 G HN 0.466 nan 8.290 nan 0.000 0.495 24 Q N -0.721 119.082 119.800 0.005 0.000 2.712 24 Q HA 0.637 4.978 4.340 0.001 0.000 0.267 24 Q C 0.309 176.312 176.000 0.005 0.000 1.062 24 Q CA -0.911 54.895 55.803 0.004 0.000 0.888 24 Q CB 0.636 29.375 28.738 0.003 0.000 1.374 24 Q HN 0.114 nan 8.270 nan 0.000 0.498 25 A N 0.320 123.143 122.820 0.004 0.000 2.586 25 A HA 0.406 4.727 4.320 0.001 0.000 0.231 25 A C -0.318 177.269 177.584 0.005 0.000 1.055 25 A CA 0.863 52.903 52.037 0.005 0.000 0.756 25 A CB -0.277 18.726 19.000 0.004 0.000 0.988 25 A HN 0.643 nan 8.150 nan 0.000 0.509 26 A N 2.608 125.431 122.820 0.006 0.000 2.547 26 A HA 0.579 4.900 4.320 0.001 0.000 0.279 26 A C -0.623 176.965 177.584 0.008 0.000 1.088 26 A CA -0.357 51.684 52.037 0.007 0.000 0.796 26 A CB 0.421 19.426 19.000 0.009 0.000 1.308 26 A HN 0.710 nan 8.150 nan 0.000 0.415 27 I N 2.094 122.668 120.570 0.007 0.000 2.428 27 I HA 0.321 4.492 4.170 0.001 0.000 0.296 27 I C -0.161 175.961 176.117 0.008 0.000 0.985 27 I CA -0.908 60.397 61.300 0.007 0.000 1.260 27 I CB 1.745 39.749 38.000 0.006 0.000 1.389 27 I HN 0.627 nan 8.210 nan 0.000 0.484 28 L N 7.174 128.402 121.223 0.009 0.000 2.315 28 L HA 0.318 4.658 4.340 0.001 0.000 0.283 28 L C -0.030 176.845 176.870 0.008 0.000 1.089 28 L CA 0.304 55.150 54.840 0.010 0.000 0.833 28 L CB 0.075 42.141 42.059 0.011 0.000 1.170 28 L HN 0.527 nan 8.230 nan 0.000 0.442 29 R N 5.970 126.474 120.500 0.008 0.000 2.295 29 R HA 0.609 4.950 4.340 0.001 0.000 0.324 29 R C -1.238 175.066 176.300 0.007 0.000 0.968 29 R CA -0.517 55.587 56.100 0.006 0.000 0.837 29 R CB 0.732 31.035 30.300 0.005 0.000 1.133 29 R HN 0.743 nan 8.270 nan 0.000 0.450 30 I N 5.323 125.898 120.570 0.007 0.000 2.378 30 I HA 0.278 4.449 4.170 0.001 0.000 0.291 30 I C -0.064 176.057 176.117 0.006 0.000 0.992 30 I CA -0.705 60.599 61.300 0.007 0.000 1.154 30 I CB 1.757 39.762 38.000 0.009 0.000 1.315 30 I HN 0.680 nan 8.210 nan 0.000 0.448 31 Q N 5.301 125.105 119.800 0.006 0.000 2.683 31 Q HA 0.851 5.191 4.340 0.001 0.000 0.302 31 Q C -1.842 174.161 176.000 0.005 0.000 1.042 31 Q CA -0.855 54.952 55.803 0.005 0.000 0.773 31 Q CB 3.107 31.847 28.738 0.004 0.000 1.508 31 Q HN 0.403 nan 8.270 nan 0.000 0.459 32 V N -0.420 119.497 119.914 0.004 0.000 3.114 32 V HA 0.531 4.652 4.120 0.001 0.000 0.308 32 V C -1.679 174.417 176.094 0.003 0.000 1.168 32 V CA -0.368 61.935 62.300 0.004 0.000 1.015 32 V CB 2.565 34.391 31.823 0.006 0.000 1.050 32 V HN 0.867 nan 8.190 nan 0.000 0.433 33 Q N 3.143 122.944 119.800 0.002 0.000 2.353 33 Q HA 0.473 4.814 4.340 0.001 0.000 0.275 33 Q C -2.717 173.282 176.000 -0.000 0.000 1.029 33 Q CA -1.542 54.261 55.803 0.001 0.000 0.848 33 Q CB 2.550 31.287 28.738 -0.000 0.000 1.390 33 Q HN 0.635 nan 8.270 nan 0.000 0.401 34 P HA 0.065 nan 4.420 nan 0.000 0.267 34 P C -0.810 176.487 177.300 -0.005 0.000 1.205 34 P CA 0.323 63.422 63.100 -0.002 0.000 0.765 34 P CB 1.391 33.090 31.700 -0.002 0.000 0.828 35 S N 0.909 116.605 115.700 -0.007 0.000 3.642 35 S HA 0.570 5.041 4.470 0.001 0.000 0.312 35 S C -1.318 173.273 174.600 -0.017 0.000 1.117 35 S CA -0.443 57.750 58.200 -0.012 0.000 1.104 35 S CB 1.181 64.374 63.200 -0.012 0.000 1.397 35 S HN 0.713 nan 8.310 nan 0.000 0.756 36 E N -0.864 119.321 120.200 -0.024 0.000 2.407 36 E HA 0.614 4.965 4.350 0.001 0.000 0.279 36 E C -1.268 175.305 176.600 -0.045 0.000 1.012 36 E CA -0.877 55.502 56.400 -0.034 0.000 0.800 36 E CB 1.439 31.117 29.700 -0.037 0.000 1.276 36 E HN 1.055 nan 8.360 nan 0.000 0.452 37 C N 0.446 119.709 119.300 -0.061 0.000 3.332 37 C HA 0.935 5.395 4.460 0.001 0.000 0.329 37 C C 0.890 175.802 174.990 -0.131 0.000 1.434 37 C CA -0.275 58.694 59.018 -0.081 0.000 1.314 37 C CB 0.344 28.047 27.740 -0.063 0.000 1.664 37 C HN 0.960 nan 8.230 nan 0.000 0.457 38 G N 0.587 109.285 108.800 -0.169 0.000 2.559 38 G HA2 0.460 4.421 3.960 0.001 0.000 0.235 38 G HA3 0.460 4.421 3.960 0.001 0.000 0.235 38 G C -0.976 173.734 174.900 -0.317 0.000 1.266 38 G CA 0.766 45.698 45.100 -0.281 0.000 0.847 38 G HN 1.128 nan 8.290 nan 0.000 0.583 39 D N -0.356 119.755 120.400 -0.482 0.000 2.654 39 D HA 0.323 4.964 4.640 0.001 0.000 0.231 39 D C -1.664 174.244 176.300 -0.655 0.000 1.239 39 D CA -0.709 53.052 54.000 -0.399 0.000 0.790 39 D CB 0.871 41.530 40.800 -0.235 0.000 1.480 39 D HN 0.406 nan 8.370 nan 0.000 0.442 40 W N 2.421 123.574 121.300 -0.244 0.000 2.391 40 W HA 0.502 5.162 4.660 0.001 0.000 0.311 40 W C 0.744 176.877 176.519 -0.643 0.000 1.087 40 W CA -0.938 56.190 57.345 -0.363 0.000 1.209 40 W CB 1.127 30.387 29.460 -0.333 0.000 1.273 40 W HN 0.123 nan 8.180 nan 0.000 0.482 41 R N 2.909 123.220 120.500 -0.315 0.000 2.404 41 R HA 0.357 4.698 4.340 0.001 0.000 0.291 41 R C -1.253 174.713 176.300 -0.557 0.000 1.025 41 R CA -0.595 55.228 56.100 -0.462 0.000 0.991 41 R CB 0.656 30.817 30.300 -0.231 0.000 1.053 41 R HN 0.545 nan 8.270 nan 0.000 0.479 42 Y N 2.001 122.136 120.300 -0.275 0.000 2.326 42 Y HA 0.182 4.733 4.550 0.001 0.000 0.337 42 Y C -0.395 175.397 175.900 -0.180 0.000 1.023 42 Y CA -0.651 57.294 58.100 -0.259 0.000 1.143 42 Y CB 1.409 39.588 38.460 -0.468 0.000 1.183 42 Y HN 0.551 nan 8.280 nan 0.000 0.485 43 D N 4.060 124.482 120.400 0.038 0.000 2.456 43 D HA 0.249 4.890 4.640 0.001 0.000 0.219 43 D C -0.630 175.695 176.300 0.042 0.000 1.126 43 D CA -0.094 53.924 54.000 0.030 0.000 0.890 43 D CB 0.482 41.293 40.800 0.019 0.000 1.025 43 D HN 0.326 nan 8.370 nan 0.000 0.511 44 L N 1.809 123.056 121.223 0.040 0.000 2.326 44 L HA 0.721 5.062 4.340 0.001 0.000 0.278 44 L C 0.386 177.261 176.870 0.008 0.000 1.092 44 L CA -0.546 54.301 54.840 0.012 0.000 0.810 44 L CB 1.064 43.103 42.059 -0.033 0.000 1.153 44 L HN 0.332 nan 8.230 nan 0.000 0.439 45 A N 4.292 127.121 122.820 0.014 0.000 2.556 45 A HA 0.756 5.077 4.320 0.001 0.000 0.294 45 A C -0.915 176.695 177.584 0.043 0.000 1.091 45 A CA -0.575 51.478 52.037 0.027 0.000 0.704 45 A CB 1.718 20.735 19.000 0.029 0.000 1.300 45 A HN 0.666 nan 8.150 nan 0.000 0.406 46 L N 2.572 123.829 121.223 0.057 0.000 2.426 46 L HA 0.388 4.729 4.340 0.001 0.000 0.255 46 L C 0.066 176.972 176.870 0.060 0.000 1.080 46 L CA -0.775 54.114 54.840 0.082 0.000 0.960 46 L CB 0.344 42.471 42.059 0.113 0.000 1.326 46 L HN 0.619 nan 8.230 nan 0.000 0.441 47 V N -0.658 119.286 119.914 0.050 0.000 3.264 47 V HA 0.446 4.566 4.120 0.001 0.000 0.304 47 V C 1.366 177.477 176.094 0.029 0.000 1.086 47 V CA 0.223 62.544 62.300 0.035 0.000 1.090 47 V CB 1.109 32.949 31.823 0.029 0.000 1.112 47 V HN 0.642 nan 8.190 nan 0.000 0.472 48 A N 0.470 123.301 122.820 0.018 0.000 1.930 48 A HA 0.133 4.454 4.320 0.001 0.000 0.215 48 A C 0.983 178.571 177.584 0.006 0.000 1.176 48 A CA 0.904 52.946 52.037 0.008 0.000 0.632 48 A CB -0.385 18.617 19.000 0.004 0.000 0.819 48 A HN 0.944 nan 8.150 nan 0.000 0.445 49 E N -0.707 119.500 120.200 0.011 0.000 2.369 49 E HA 0.412 4.762 4.350 0.001 0.000 0.270 49 E C -2.853 173.755 176.600 0.013 0.000 0.909 49 E CA -2.184 54.221 56.400 0.009 0.000 0.775 49 E CB 1.981 31.685 29.700 0.005 0.000 1.270 49 E HN 0.155 nan 8.360 nan 0.000 0.445 50 P HA 0.180 nan 4.420 nan 0.000 0.279 50 P C -0.827 176.478 177.300 0.008 0.000 1.252 50 P CA -0.486 62.621 63.100 0.012 0.000 0.811 50 P CB 1.015 32.722 31.700 0.011 0.000 1.035 51 K N 1.749 122.153 120.400 0.007 0.000 2.295 51 K HA 0.130 4.451 4.320 0.001 0.000 0.270 51 K C -1.663 174.939 176.600 0.002 0.000 1.011 51 K CA -1.262 55.027 56.287 0.004 0.000 0.953 51 K CB -0.056 32.445 32.500 0.002 0.000 0.956 51 K HN 0.346 nan 8.250 nan 0.000 0.477 52 P HA -0.056 nan 4.420 nan 0.000 0.301 52 P C 0.203 177.502 177.300 -0.001 0.000 1.560 52 P CA 0.864 63.964 63.100 -0.000 0.000 0.784 52 P CB 0.132 31.832 31.700 -0.001 0.000 1.715 53 T N -3.169 111.384 114.554 -0.002 0.000 3.345 53 T HA 0.025 4.376 4.350 0.001 0.000 0.273 53 T C 0.069 174.766 174.700 -0.005 0.000 0.853 53 T CA -0.196 61.901 62.100 -0.004 0.000 0.812 53 T CB -0.017 68.848 68.868 -0.005 0.000 1.246 53 T HN -0.026 nan 8.240 nan 0.000 0.737 54 D N 1.829 122.228 120.400 -0.002 0.000 2.368 54 D HA 0.282 4.923 4.640 0.001 0.000 0.240 54 D C 0.055 176.354 176.300 -0.001 0.000 1.169 54 D CA 0.153 54.152 54.000 -0.002 0.000 0.906 54 D CB 0.713 41.515 40.800 0.003 0.000 1.187 54 D HN 0.413 nan 8.370 nan 0.000 0.435 55 L N 1.259 122.481 121.223 -0.002 0.000 2.282 55 L HA 0.373 4.713 4.340 0.001 0.000 0.288 55 L C -0.155 176.719 176.870 0.006 0.000 1.033 55 L CA -0.671 54.169 54.840 -0.001 0.000 0.807 55 L CB 0.668 42.723 42.059 -0.006 0.000 1.209 55 L HN 0.052 nan 8.230 nan 0.000 0.423 56 L N 3.101 124.329 121.223 0.008 0.000 2.287 56 L HA 0.533 4.874 4.340 0.001 0.000 0.287 56 L C 0.257 177.137 176.870 0.017 0.000 1.022 56 L CA -0.036 54.814 54.840 0.016 0.000 0.814 56 L CB 1.673 43.741 42.059 0.015 0.000 1.217 56 L HN 0.598 nan 8.230 nan 0.000 0.420 57 T N 1.358 115.926 114.554 0.023 0.000 2.804 57 T HA 0.507 4.858 4.350 0.001 0.000 0.272 57 T C -1.207 173.516 174.700 0.039 0.000 0.986 57 T CA -0.400 61.715 62.100 0.025 0.000 0.999 57 T CB 1.926 70.805 68.868 0.019 0.000 1.307 57 T HN 0.539 nan 8.240 nan 0.000 0.586 58 Q N 0.697 120.522 119.800 0.042 0.000 2.263 58 Q HA 0.611 4.952 4.340 0.001 0.000 0.266 58 Q C -1.743 174.294 176.000 0.062 0.000 1.002 58 Q CA -0.358 55.481 55.803 0.060 0.000 0.790 58 Q CB 1.855 30.620 28.738 0.045 0.000 1.272 58 Q HN 0.548 nan 8.270 nan 0.000 0.435 59 S N 2.748 118.502 115.700 0.090 0.000 2.546 59 S HA 0.360 4.830 4.470 0.001 0.000 0.272 59 S C -1.199 173.481 174.600 0.133 0.000 1.140 59 S CA -0.335 57.909 58.200 0.073 0.000 0.920 59 S CB 0.892 64.108 63.200 0.028 0.000 1.083 59 S HN 0.632 nan 8.310 nan 0.000 0.476 60 Q N 1.739 121.608 119.800 0.116 0.000 2.437 60 Q HA -0.210 4.131 4.340 0.001 0.000 0.274 60 Q C 0.968 177.138 176.000 0.283 0.000 1.165 60 Q CA 1.583 57.490 55.803 0.174 0.000 0.925 60 Q CB -2.244 26.578 28.738 0.140 0.000 1.327 60 Q HN 1.844 nan 8.270 nan 0.000 0.505 61 G N -2.326 106.583 108.800 0.181 0.000 2.186 61 G HA2 -0.315 3.646 3.960 0.001 0.000 0.266 61 G HA3 -0.315 3.646 3.960 0.001 0.000 0.266 61 G C -0.272 174.700 174.900 0.119 0.000 0.982 61 G CA 0.558 45.727 45.100 0.115 0.000 0.670 61 G HN 0.286 nan 8.290 nan 0.000 0.533 62 W N 0.816 122.114 121.300 -0.004 0.000 2.390 62 W HA 0.622 5.283 4.660 0.001 0.000 0.312 62 W C 0.844 177.360 176.519 -0.006 0.000 1.123 62 W CA -0.389 56.953 57.345 -0.005 0.000 1.202 62 W CB 0.903 30.359 29.460 -0.007 0.000 1.251 62 W HN 0.023 nan 8.180 nan 0.000 0.511 63 T N 4.907 119.570 114.554 0.182 0.000 2.919 63 T HA 0.366 4.717 4.350 0.001 0.000 0.302 63 T C -0.073 174.719 174.700 0.153 0.000 1.031 63 T CA 0.118 62.295 62.100 0.129 0.000 1.127 63 T CB 0.181 69.089 68.868 0.067 0.000 0.952 63 T HN 0.106 nan 8.240 nan 0.000 0.540 64 I N 2.175 122.803 120.570 0.097 0.000 2.466 64 I HA 0.571 4.742 4.170 0.001 0.000 0.289 64 I C 0.037 176.180 176.117 0.044 0.000 1.026 64 I CA -1.011 60.331 61.300 0.069 0.000 1.078 64 I CB 1.692 39.718 38.000 0.042 0.000 1.249 64 I HN 0.625 nan 8.210 nan 0.000 0.429 65 A N 7.509 130.352 122.820 0.039 0.000 2.325 65 A HA 0.944 5.265 4.320 0.001 0.000 0.333 65 A C -0.632 176.961 177.584 0.016 0.000 1.155 65 A CA -0.510 51.542 52.037 0.025 0.000 0.814 65 A CB 1.074 20.089 19.000 0.025 0.000 1.206 65 A HN 0.754 nan 8.150 nan 0.000 0.482 66 I N -1.093 119.481 120.570 0.007 0.000 2.686 66 I HA 0.775 4.946 4.170 0.001 0.000 0.295 66 I C 0.151 176.264 176.117 -0.008 0.000 1.114 66 I CA -1.059 60.241 61.300 0.000 0.000 1.038 66 I CB 2.102 40.100 38.000 -0.004 0.000 1.238 66 I HN 0.689 nan 8.210 nan 0.000 0.420 67 A N 4.303 127.115 122.820 -0.013 0.000 2.522 67 A HA 0.495 4.816 4.320 0.001 0.000 0.256 67 A C 1.631 179.197 177.584 -0.030 0.000 1.086 67 A CA 0.387 52.412 52.037 -0.020 0.000 0.763 67 A CB 0.128 19.113 19.000 -0.025 0.000 1.024 67 A HN 1.411 nan 8.150 nan 0.000 0.502 68 A N 2.147 124.952 122.820 -0.024 0.000 1.984 68 A HA -0.292 4.029 4.320 0.001 0.000 0.224 68 A C 1.960 179.519 177.584 -0.042 0.000 1.256 68 A CA 2.339 54.360 52.037 -0.028 0.000 0.679 68 A CB -0.408 18.579 19.000 -0.022 0.000 0.829 68 A HN 1.008 nan 8.150 nan 0.000 0.483 69 E N -0.756 119.413 120.200 -0.051 0.000 2.400 69 E HA 0.261 4.611 4.350 0.001 0.000 0.195 69 E C 1.477 178.009 176.600 -0.114 0.000 1.012 69 E CA 0.727 57.084 56.400 -0.071 0.000 0.875 69 E CB -0.184 29.479 29.700 -0.061 0.000 0.859 69 E HN 0.518 nan 8.360 nan 0.000 0.498 70 A N 1.002 123.753 122.820 -0.115 0.000 2.302 70 A HA 0.478 4.799 4.320 0.001 0.000 0.219 70 A C 2.087 179.596 177.584 -0.124 0.000 1.243 70 A CA 0.690 52.629 52.037 -0.164 0.000 0.856 70 A CB -0.317 18.598 19.000 -0.143 0.000 0.893 70 A HN 0.355 nan 8.150 nan 0.000 0.491 71 A N 0.460 123.227 122.820 -0.088 0.000 1.884 71 A HA -0.217 4.104 4.320 0.001 0.000 0.219 71 A C 1.934 179.477 177.584 -0.068 0.000 1.197 71 A CA 1.885 53.885 52.037 -0.062 0.000 0.637 71 A CB -0.398 18.574 19.000 -0.047 0.000 0.827 71 A HN 0.415 nan 8.150 nan 0.000 0.450 72 E N -0.171 119.977 120.200 -0.086 0.000 2.150 72 E HA -0.102 4.249 4.350 0.001 0.000 0.193 72 E C 1.957 178.502 176.600 -0.092 0.000 0.985 72 E CA 0.900 57.253 56.400 -0.077 0.000 0.814 72 E CB -0.395 29.260 29.700 -0.075 0.000 0.752 72 E HN 0.695 nan 8.360 nan 0.000 0.466 73 L N -0.112 121.018 121.223 -0.155 0.000 2.376 73 L HA -0.058 4.282 4.340 0.001 0.000 0.219 73 L C 2.213 179.055 176.870 -0.046 0.000 1.133 73 L CA 0.517 55.260 54.840 -0.163 0.000 0.816 73 L CB -0.104 41.721 42.059 -0.391 0.000 0.933 73 L HN 0.054 nan 8.230 nan 0.000 0.449 74 L N -0.812 120.388 121.223 -0.039 0.000 2.500 74 L HA 0.118 4.458 4.340 0.001 0.000 0.219 74 L C 1.222 178.089 176.870 -0.005 0.000 1.057 74 L CA -0.172 54.670 54.840 0.002 0.000 0.854 74 L CB 0.053 42.112 42.059 0.001 0.000 1.078 74 L HN 0.243 nan 8.230 nan 0.000 0.480 75 R N 0.722 121.215 120.500 -0.012 0.000 2.585 75 R HA 0.191 4.532 4.340 0.001 0.000 0.275 75 R C 0.791 177.094 176.300 0.005 0.000 1.018 75 R CA 0.901 56.999 56.100 -0.004 0.000 1.072 75 R CB 0.047 30.343 30.300 -0.006 0.000 0.953 75 R HN 0.242 nan 8.270 nan 0.000 0.419 76 G N 1.834 110.642 108.800 0.013 0.000 2.279 76 G HA2 -0.279 3.681 3.960 0.001 0.000 0.223 76 G HA3 -0.279 3.681 3.960 0.001 0.000 0.223 76 G C -0.043 174.879 174.900 0.037 0.000 1.015 76 G CA -0.009 45.108 45.100 0.029 0.000 0.621 76 G HN 0.625 nan 8.290 nan 0.000 0.506 77 L N 2.462 123.690 121.223 0.009 0.000 2.559 77 L HA 0.549 4.890 4.340 0.001 0.000 0.274 77 L C 0.752 177.621 176.870 -0.003 0.000 1.205 77 L CA 0.267 55.095 54.840 -0.021 0.000 0.907 77 L CB 0.392 42.382 42.059 -0.114 0.000 1.153 77 L HN 0.415 nan 8.230 nan 0.000 0.490 78 R N 4.927 125.449 120.500 0.035 0.000 2.393 78 R HA 0.554 4.895 4.340 0.001 0.000 0.315 78 R C -1.834 174.459 176.300 -0.012 0.000 0.952 78 R CA -0.695 55.418 56.100 0.021 0.000 0.842 78 R CB 1.369 31.700 30.300 0.052 0.000 1.163 78 R HN 0.548 nan 8.270 nan 0.000 0.450 79 V N 4.616 124.489 119.914 -0.067 0.000 2.370 79 V HA 0.262 4.382 4.120 0.001 0.000 0.279 79 V C -0.076 175.984 176.094 -0.057 0.000 1.029 79 V CA -0.466 61.748 62.300 -0.142 0.000 0.870 79 V CB 1.352 33.062 31.823 -0.188 0.000 0.984 79 V HN 0.778 nan 8.190 nan 0.000 0.451 80 D N 2.553 122.929 120.400 -0.041 0.000 2.687 80 D HA 0.548 5.188 4.640 0.001 0.000 0.264 80 D C -1.657 174.700 176.300 0.095 0.000 1.091 80 D CA -0.442 53.567 54.000 0.015 0.000 1.123 80 D CB 2.222 42.999 40.800 -0.039 0.000 1.407 80 D HN 0.424 nan 8.370 nan 0.000 0.591 81 Y N 0.192 120.392 120.300 -0.167 0.000 2.390 81 Y HA 0.516 5.067 4.550 0.001 0.000 0.324 81 Y C -1.811 173.937 175.900 -0.253 0.000 1.151 81 Y CA -0.567 57.314 58.100 -0.365 0.000 1.053 81 Y CB 0.734 38.804 38.460 -0.650 0.000 1.277 81 Y HN 0.328 nan 8.280 nan 0.000 0.432 82 I N 5.303 125.357 120.570 -0.860 0.000 2.608 82 I HA 0.401 4.572 4.170 0.001 0.000 0.295 82 I C -1.016 174.688 176.117 -0.688 0.000 1.049 82 I CA -0.834 60.128 61.300 -0.563 0.000 1.063 82 I CB 2.394 40.212 38.000 -0.303 0.000 1.248 82 I HN 0.582 nan 8.210 nan 0.000 0.424 83 E N 4.275 124.233 120.200 -0.404 0.000 2.145 83 E HA 0.359 4.709 4.350 0.001 0.000 0.270 83 E C -1.421 175.079 176.600 -0.167 0.000 0.906 83 E CA -0.527 55.708 56.400 -0.276 0.000 0.761 83 E CB 1.799 31.409 29.700 -0.150 0.000 1.116 83 E HN 0.654 nan 8.360 nan 0.000 0.408 84 D N 1.465 121.781 120.400 -0.140 0.000 2.846 84 D HA 0.206 4.847 4.640 0.001 0.000 0.273 84 D C 1.037 177.298 176.300 -0.065 0.000 1.145 84 D CA -0.739 53.207 54.000 -0.091 0.000 1.091 84 D CB 0.366 41.114 40.800 -0.087 0.000 1.364 84 D HN 0.206 nan 8.370 nan 0.000 0.613 85 L N -0.828 120.366 121.223 -0.048 0.000 2.081 85 L HA -0.117 4.224 4.340 0.001 0.000 0.212 85 L C 1.863 178.713 176.870 -0.034 0.000 1.080 85 L CA 1.208 56.027 54.840 -0.035 0.000 0.754 85 L CB -0.740 41.302 42.059 -0.027 0.000 0.893 85 L HN 0.454 nan 8.230 nan 0.000 0.433 86 M N -0.205 119.370 119.600 -0.041 0.000 2.628 86 M HA 0.183 4.663 4.480 0.001 0.000 0.232 86 M C 1.206 177.480 176.300 -0.043 0.000 1.128 86 M CA 0.741 56.021 55.300 -0.035 0.000 1.040 86 M CB -0.981 31.599 32.600 -0.033 0.000 1.608 86 M HN 0.417 nan 8.290 nan 0.000 0.507 87 G N 0.237 109.003 108.800 -0.057 0.000 2.466 87 G HA2 -0.087 3.873 3.960 0.001 0.000 0.218 87 G HA3 -0.087 3.873 3.960 0.001 0.000 0.218 87 G C -0.211 174.609 174.900 -0.133 0.000 1.237 87 G CA -0.597 44.464 45.100 -0.065 0.000 0.954 87 G HN 0.641 nan 8.290 nan 0.000 0.580 88 G N -0.556 108.167 108.800 -0.128 0.000 2.557 88 G HA2 0.964 4.925 3.960 0.001 0.000 0.310 88 G HA3 0.964 4.925 3.960 0.001 0.000 0.310 88 G C -0.323 174.418 174.900 -0.265 0.000 1.328 88 G CA 0.864 45.800 45.100 -0.273 0.000 0.945 88 G HN 2.131 nan 8.290 nan 0.000 0.494 89 A N 2.237 124.716 122.820 -0.567 0.000 2.547 89 A HA 0.756 5.076 4.320 0.001 0.000 0.297 89 A C -0.804 176.572 177.584 -0.346 0.000 1.056 89 A CA -0.795 51.096 52.037 -0.244 0.000 0.688 89 A CB 0.946 19.889 19.000 -0.095 0.000 1.282 89 A HN 0.592 nan 8.150 nan 0.000 0.400 90 F N 1.622 121.606 119.950 0.055 0.000 2.545 90 F HA 0.350 4.878 4.527 0.001 0.000 0.348 90 F C 1.226 176.840 175.800 -0.310 0.000 1.163 90 F CA 0.926 58.852 58.000 -0.124 0.000 1.331 90 F CB 0.683 39.550 39.000 -0.222 0.000 1.138 90 F HN 0.379 nan 8.300 nan 0.000 0.602 91 R N 2.969 123.323 120.500 -0.244 0.000 2.532 91 R HA 0.355 4.695 4.340 0.001 0.000 0.297 91 R C -1.671 174.438 176.300 -0.319 0.000 0.984 91 R CA -0.931 55.060 56.100 -0.181 0.000 0.884 91 R CB 1.270 31.518 30.300 -0.087 0.000 1.182 91 R HN 0.453 nan 8.270 nan 0.000 0.442 92 F N 2.444 122.467 119.950 0.121 0.000 2.411 92 F HA 0.319 4.846 4.527 0.001 0.000 0.352 92 F C 0.926 176.787 175.800 0.103 0.000 1.123 92 F CA -0.463 57.566 58.000 0.048 0.000 1.044 92 F CB 1.201 40.244 39.000 0.071 0.000 1.135 92 F HN 0.258 nan 8.300 nan 0.000 0.461 93 H N 4.130 123.254 119.070 0.089 0.000 2.505 93 H HA 0.390 4.946 4.556 0.001 0.000 0.338 93 H C -1.457 173.911 175.328 0.065 0.000 1.057 93 H CA -0.563 55.532 56.048 0.079 0.000 1.202 93 H CB 1.676 31.460 29.762 0.036 0.000 1.466 93 H HN 0.794 nan 8.280 nan 0.000 0.499 94 N N 5.781 124.355 118.700 -0.209 0.000 2.549 94 N HA 0.179 4.920 4.740 0.001 0.000 0.290 94 N C -2.221 173.209 175.510 -0.133 0.000 1.122 94 N CA -1.599 51.409 53.050 -0.071 0.000 0.885 94 N CB 2.097 40.628 38.487 0.072 0.000 1.455 94 N HN 0.308 nan 8.380 nan 0.000 0.521 95 P HA -0.019 nan 4.420 nan 0.000 0.218 95 P C 0.745 178.037 177.300 -0.014 0.000 1.152 95 P CA 0.720 63.785 63.100 -0.058 0.000 0.826 95 P CB 0.302 32.015 31.700 0.022 0.000 0.790 96 N N 0.390 119.096 118.700 0.010 0.000 2.094 96 N HA -0.168 4.572 4.740 0.001 0.000 0.191 96 N C 1.746 177.287 175.510 0.051 0.000 1.023 96 N CA 1.753 54.818 53.050 0.025 0.000 0.857 96 N CB -0.786 37.711 38.487 0.017 0.000 1.013 96 N HN 0.097 nan 8.380 nan 0.000 0.426 97 A N 0.685 123.552 122.820 0.078 0.000 2.019 97 A HA -0.127 4.193 4.320 0.001 0.000 0.219 97 A C 2.317 179.944 177.584 0.071 0.000 1.164 97 A CA 1.639 53.752 52.037 0.127 0.000 0.644 97 A CB -0.725 18.381 19.000 0.176 0.000 0.805 97 A HN 0.330 nan 8.150 nan 0.000 0.449 98 S N -0.629 115.084 115.700 0.022 0.000 2.528 98 S HA -0.115 4.356 4.470 0.001 0.000 0.244 98 S C 0.847 175.458 174.600 0.017 0.000 0.982 98 S CA 0.506 58.707 58.200 0.003 0.000 0.953 98 S CB -0.453 62.732 63.200 -0.025 0.000 0.754 98 S HN 0.548 nan 8.310 nan 0.000 0.529 99 Q N 1.868 121.686 119.800 0.030 0.000 2.314 99 Q HA 0.269 4.609 4.340 0.001 0.000 0.257 99 Q C -0.516 175.499 176.000 0.026 0.000 0.975 99 Q CA 0.303 56.122 55.803 0.027 0.000 0.933 99 Q CB 1.332 30.088 28.738 0.030 0.000 1.195 99 Q HN 0.198 nan 8.270 nan 0.000 0.426 100 T N 1.726 116.290 114.554 0.016 0.000 2.855 100 T HA 0.318 4.668 4.350 0.001 0.000 0.281 100 T C -0.894 173.809 174.700 0.006 0.000 1.007 100 T CA -0.392 61.714 62.100 0.009 0.000 1.009 100 T CB 0.887 69.758 68.868 0.004 0.000 0.983 100 T HN 0.704 nan 8.240 nan 0.000 0.455 101 C N 3.793 123.094 119.300 0.001 0.000 2.341 101 C HA 0.869 5.330 4.460 0.001 0.000 0.338 101 C C 1.103 176.090 174.990 -0.005 0.000 1.257 101 C CA -0.304 58.712 59.018 -0.003 0.000 1.883 101 C CB -0.698 27.038 27.740 -0.006 0.000 2.334 101 C HN 1.016 nan 8.230 nan 0.000 0.524 102 G N 3.126 111.923 108.800 -0.005 0.000 2.580 102 G HA2 0.432 4.393 3.960 0.001 0.000 0.278 102 G HA3 0.432 4.393 3.960 0.001 0.000 0.278 102 G C -0.030 174.872 174.900 0.003 0.000 1.212 102 G CA -0.309 44.791 45.100 0.001 0.000 0.939 102 G HN 1.118 nan 8.290 nan 0.000 0.513 103 C N -0.300 119.006 119.300 0.011 0.000 2.679 103 C HA 0.485 4.946 4.460 0.001 0.000 0.417 103 C C 1.831 176.838 174.990 0.028 0.000 1.302 103 C CA 0.537 59.565 59.018 0.017 0.000 1.973 103 C CB 0.148 27.899 27.740 0.020 0.000 2.715 103 C HN 0.817 nan 8.230 nan 0.000 0.628 104 G N 4.540 113.361 108.800 0.035 0.000 3.233 104 G HA2 0.074 4.034 3.960 0.001 0.000 0.234 104 G HA3 0.074 4.034 3.960 0.001 0.000 0.234 104 G C 1.157 176.121 174.900 0.107 0.000 1.137 104 G CA -0.148 44.988 45.100 0.060 0.000 0.763 104 G HN 0.718 nan 8.290 nan 0.000 0.549 105 M N 1.315 120.963 119.600 0.079 0.000 2.149 105 M HA -0.038 4.443 4.480 0.001 0.000 0.261 105 M C 2.848 179.204 176.300 0.094 0.000 1.064 105 M CA 1.292 56.637 55.300 0.075 0.000 1.102 105 M CB -0.832 31.798 32.600 0.049 0.000 1.369 105 M HN 0.347 nan 8.290 nan 0.000 0.408 106 A N -0.866 122.020 122.820 0.110 0.000 1.940 106 A HA -0.209 4.111 4.320 0.001 0.000 0.219 106 A C 1.996 179.666 177.584 0.143 0.000 1.176 106 A CA 1.462 53.574 52.037 0.125 0.000 0.631 106 A CB -0.968 18.109 19.000 0.128 0.000 0.814 106 A HN 0.440 nan 8.150 nan 0.000 0.446 107 F N -0.768 119.195 119.950 0.022 0.000 2.710 107 F HA 0.195 4.723 4.527 0.001 0.000 0.298 107 F C 1.163 176.969 175.800 0.012 0.000 1.137 107 F CA 0.444 58.451 58.000 0.013 0.000 1.444 107 F CB 0.260 39.265 39.000 0.008 0.000 1.111 107 F HN -0.064 nan 8.300 nan 0.000 0.580 108 R N 0.668 121.234 120.500 0.110 0.000 2.445 108 R HA 0.524 4.865 4.340 0.001 0.000 0.308 108 R C -1.555 174.757 176.300 0.021 0.000 0.961 108 R CA -0.487 55.655 56.100 0.070 0.000 0.862 108 R CB 1.776 32.137 30.300 0.100 0.000 1.144 108 R HN -0.209 nan 8.270 nan 0.000 0.447 109 V N 2.544 122.458 119.914 0.000 0.000 2.419 109 V HA 0.320 4.441 4.120 0.001 0.000 0.287 109 V C 0.170 176.266 176.094 0.004 0.000 1.017 109 V CA -0.803 61.497 62.300 0.000 0.000 0.844 109 V CB 1.222 33.036 31.823 -0.014 0.000 1.011 109 V HN 0.894 nan 8.190 nan 0.000 0.429 110 S N 0.000 115.706 115.700 0.010 0.000 2.498 110 S HA 0.000 4.471 4.470 0.001 0.000 0.327 110 S CA 0.000 58.205 58.200 0.008 0.000 1.107 110 S CB 0.000 63.207 63.200 0.012 0.000 0.593 110 S HN 0.000 nan 8.310 nan 0.000 0.517