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 3l75_1_G DATA FIRST_RESID 1 DATA SEQUENCE GIHFGNLARV RHIITYSLSP FEQRAIPNIF SDALPNVWRR FSSQVFKVAP DATA SEQUENCE PFLGAYLLYS WGTQEFERLK RKNPADYEND Q 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.653 174.900 -0.411 0.000 0.946 1 G CA 0.000 44.976 45.100 -0.207 0.000 0.502 2 I N 2.581 122.831 120.570 -0.533 0.000 2.297 2 I HA 0.494 4.664 4.170 0.000 0.000 0.291 2 I C 0.603 176.353 176.117 -0.612 0.000 1.033 2 I CA -0.696 60.363 61.300 -0.402 0.000 1.253 2 I CB 1.237 39.122 38.000 -0.191 0.000 1.396 2 I HN 0.169 nan 8.210 nan 0.000 0.476 3 H N 4.808 123.822 119.070 -0.093 0.000 3.067 3 H HA 0.248 4.804 4.556 0.000 0.000 0.241 3 H C 0.233 175.519 175.328 -0.071 0.000 0.961 3 H CA -0.159 55.815 56.048 -0.124 0.000 1.123 3 H CB 0.260 29.891 29.762 -0.218 0.000 1.448 3 H HN 0.378 nan 8.280 nan 0.000 0.457 4 F N 1.938 121.942 119.950 0.090 0.000 2.571 4 F HA 0.179 4.706 4.527 0.000 0.000 0.390 4 F C 1.527 177.342 175.800 0.026 0.000 1.043 4 F CA 1.244 59.273 58.000 0.048 0.000 1.164 4 F CB 0.639 39.656 39.000 0.029 0.000 1.049 4 F HN 0.455 nan 8.300 nan 0.000 0.552 5 G N 2.663 111.614 108.800 0.252 0.000 2.380 5 G HA2 -0.248 3.712 3.960 0.000 0.000 0.197 5 G HA3 -0.248 3.712 3.960 0.000 0.000 0.197 5 G C 0.347 175.300 174.900 0.090 0.000 1.001 5 G CA -0.401 44.777 45.100 0.130 0.000 0.668 5 G HN 0.560 nan 8.290 nan 0.000 0.483 6 N N 0.498 119.254 118.700 0.094 0.000 2.365 6 N HA 0.345 5.085 4.740 0.000 0.000 0.257 6 N C 1.581 177.126 175.510 0.058 0.000 1.287 6 N CA -0.048 53.040 53.050 0.064 0.000 0.882 6 N CB 0.817 39.338 38.487 0.057 0.000 1.250 6 N HN 0.360 nan 8.380 nan 0.000 0.507 7 L N 0.183 121.446 121.223 0.067 0.000 2.062 7 L HA 0.262 4.602 4.340 0.000 0.000 0.202 7 L C 1.002 177.884 176.870 0.020 0.000 1.079 7 L CA 0.900 55.763 54.840 0.038 0.000 0.755 7 L CB -0.052 42.040 42.059 0.056 0.000 0.913 7 L HN 0.075 nan 8.230 nan 0.000 0.445 8 A N -0.692 122.145 122.820 0.027 0.000 2.566 8 A HA 0.663 4.983 4.320 0.000 0.000 0.292 8 A C -1.031 176.555 177.584 0.004 0.000 1.112 8 A CA -0.558 51.485 52.037 0.010 0.000 0.707 8 A CB 1.333 20.337 19.000 0.007 0.000 1.302 8 A HN 0.135 nan 8.150 nan 0.000 0.409 9 R N 0.716 121.211 120.500 -0.008 0.000 2.215 9 R HA 0.579 4.919 4.340 0.000 0.000 0.337 9 R C -1.693 174.585 176.300 -0.036 0.000 1.010 9 R CA 0.073 56.160 56.100 -0.021 0.000 0.871 9 R CB 0.435 30.722 30.300 -0.021 0.000 1.134 9 R HN 0.465 nan 8.270 nan 0.000 0.477 10 V N 5.424 125.310 119.914 -0.047 0.000 2.555 10 V HA 0.610 4.730 4.120 0.000 0.000 0.302 10 V C -0.069 175.950 176.094 -0.124 0.000 1.038 10 V CA -0.816 61.444 62.300 -0.067 0.000 0.887 10 V CB 1.917 33.715 31.823 -0.043 0.000 0.991 10 V HN 0.757 nan 8.190 nan 0.000 0.434 11 R N 1.795 122.179 120.500 -0.192 0.000 2.725 11 R HA 0.571 4.911 4.340 0.000 0.000 0.277 11 R C -0.394 175.678 176.300 -0.379 0.000 0.987 11 R CA -1.012 54.842 56.100 -0.411 0.000 0.901 11 R CB 1.504 31.373 30.300 -0.718 0.000 1.207 11 R HN 1.005 nan 8.270 nan 0.000 0.463 12 H N 0.287 119.351 119.070 -0.010 0.000 2.839 12 H HA -0.158 4.398 4.556 0.000 0.000 0.298 12 H C -0.645 174.674 175.328 -0.015 0.000 1.224 12 H CA 0.360 56.401 56.048 -0.010 0.000 1.144 12 H CB -1.413 28.347 29.762 -0.003 0.000 1.372 12 H HN 0.406 nan 8.280 nan 0.000 0.408 13 I N 1.596 122.190 120.570 0.039 0.000 2.418 13 I HA 0.366 4.536 4.170 0.000 0.000 0.287 13 I C 0.275 176.365 176.117 -0.046 0.000 1.008 13 I CA -0.685 60.619 61.300 0.007 0.000 1.104 13 I CB 1.606 39.600 38.000 -0.009 0.000 1.264 13 I HN 0.103 nan 8.210 nan 0.000 0.438 14 I N 5.097 125.619 120.570 -0.079 0.000 2.412 14 I HA 0.464 4.634 4.170 0.000 0.000 0.296 14 I C 0.176 176.087 176.117 -0.343 0.000 0.987 14 I CA -0.431 60.731 61.300 -0.230 0.000 1.180 14 I CB 2.130 39.980 38.000 -0.250 0.000 1.340 14 I HN 0.555 nan 8.210 nan 0.000 0.455 15 T N 2.069 116.345 114.554 -0.463 0.000 2.906 15 T HA 0.663 5.013 4.350 0.000 0.000 0.295 15 T C -1.206 173.174 174.700 -0.532 0.000 1.061 15 T CA -0.668 61.219 62.100 -0.356 0.000 1.000 15 T CB 1.587 70.373 68.868 -0.136 0.000 1.103 15 T HN 0.344 nan 8.240 nan 0.000 0.486 16 Y N 0.303 120.605 120.300 0.004 0.000 2.406 16 Y HA 0.705 5.255 4.550 0.000 0.000 0.340 16 Y C 0.209 176.110 175.900 0.003 0.000 0.975 16 Y CA -0.829 57.274 58.100 0.004 0.000 1.056 16 Y CB 2.698 41.162 38.460 0.006 0.000 1.210 16 Y HN 0.868 nan 8.280 nan 0.000 0.448 17 S N 3.033 118.819 115.700 0.143 0.000 2.588 17 S HA 0.722 5.192 4.470 0.000 0.000 0.275 17 S C -1.282 173.360 174.600 0.070 0.000 1.130 17 S CA -0.922 57.328 58.200 0.083 0.000 0.855 17 S CB 1.673 64.898 63.200 0.042 0.000 1.116 17 S HN 0.470 nan 8.310 nan 0.000 0.472 18 L N 1.408 122.661 121.223 0.050 0.000 2.333 18 L HA 0.591 4.931 4.340 0.000 0.000 0.269 18 L C 0.622 177.516 176.870 0.039 0.000 1.010 18 L CA -0.810 54.058 54.840 0.046 0.000 0.818 18 L CB 1.952 44.034 42.059 0.039 0.000 1.306 18 L HN 0.739 nan 8.230 nan 0.000 0.430 19 S N 1.731 117.467 115.700 0.060 0.000 2.566 19 S HA 0.097 4.567 4.470 0.000 0.000 0.280 19 S C -1.709 172.906 174.600 0.025 0.000 1.343 19 S CA -0.594 57.655 58.200 0.081 0.000 1.036 19 S CB 0.829 64.127 63.200 0.164 0.000 0.866 19 S HN 0.415 nan 8.310 nan 0.000 0.526 20 P HA 0.040 nan 4.420 nan 0.000 0.221 20 P C 0.533 177.664 177.300 -0.281 0.000 1.150 20 P CA 1.053 64.005 63.100 -0.247 0.000 0.800 20 P CB -0.011 31.419 31.700 -0.450 0.000 0.787 21 F N -0.264 119.690 119.950 0.007 0.000 2.748 21 F HA 0.006 4.533 4.527 0.000 0.000 0.299 21 F C 1.876 177.680 175.800 0.007 0.000 1.154 21 F CA 0.808 58.811 58.000 0.006 0.000 1.446 21 F CB -0.484 38.520 39.000 0.005 0.000 1.112 21 F HN -0.067 nan 8.300 nan 0.000 0.584 22 E N 0.467 120.752 120.200 0.141 0.000 2.474 22 E HA 0.057 4.407 4.350 0.000 0.000 0.195 22 E C 0.419 177.049 176.600 0.049 0.000 1.039 22 E CA 0.150 56.605 56.400 0.091 0.000 0.881 22 E CB 0.087 29.833 29.700 0.077 0.000 0.970 22 E HN 0.553 nan 8.360 nan 0.000 0.486 23 Q N -0.349 119.466 119.800 0.024 0.000 2.544 23 Q HA 0.565 4.905 4.340 0.000 0.000 0.291 23 Q C -0.557 175.437 176.000 -0.009 0.000 1.068 23 Q CA -0.984 54.822 55.803 0.005 0.000 0.785 23 Q CB 1.532 30.268 28.738 -0.003 0.000 1.481 23 Q HN -0.203 nan 8.270 nan 0.000 0.430 24 R N -0.175 120.321 120.500 -0.006 0.000 2.441 24 R HA 0.398 4.738 4.340 0.000 0.000 0.284 24 R C 0.646 176.931 176.300 -0.026 0.000 1.070 24 R CA 0.488 56.582 56.100 -0.010 0.000 1.047 24 R CB 0.888 31.188 30.300 -0.000 0.000 1.016 24 R HN 0.833 nan 8.270 nan 0.000 0.477 25 A N 3.718 126.518 122.820 -0.033 0.000 1.897 25 A HA 0.032 4.352 4.320 0.000 0.000 0.215 25 A C 0.981 178.546 177.584 -0.033 0.000 1.181 25 A CA 0.936 52.947 52.037 -0.043 0.000 0.620 25 A CB 0.015 18.988 19.000 -0.046 0.000 0.821 25 A HN 0.635 nan 8.150 nan 0.000 0.443 26 I N 1.503 122.057 120.570 -0.027 0.000 2.750 26 I HA 0.246 4.416 4.170 0.000 0.000 0.279 26 I C -2.605 173.498 176.117 -0.024 0.000 1.206 26 I CA -1.569 59.713 61.300 -0.030 0.000 1.101 26 I CB 1.453 39.432 38.000 -0.035 0.000 1.431 26 I HN 0.155 nan 8.210 nan 0.000 0.551 27 P HA 0.304 nan 4.420 nan 0.000 0.284 27 P C -0.424 176.871 177.300 -0.008 0.000 1.258 27 P CA -0.253 62.844 63.100 -0.005 0.000 0.824 27 P CB 0.835 32.534 31.700 -0.001 0.000 1.038 28 N N 0.938 119.645 118.700 0.012 0.000 2.714 28 N HA -0.170 4.570 4.740 0.000 0.000 0.252 28 N C 1.224 176.724 175.510 -0.018 0.000 1.014 28 N CA 0.434 53.497 53.050 0.022 0.000 0.735 28 N CB -1.617 36.883 38.487 0.021 0.000 0.924 28 N HN 0.506 nan 8.380 nan 0.000 0.540 29 I N -0.845 119.682 120.570 -0.073 0.000 2.163 29 I HA -0.284 3.886 4.170 0.000 0.000 0.243 29 I C 1.824 177.716 176.117 -0.374 0.000 1.085 29 I CA 1.810 62.950 61.300 -0.267 0.000 1.347 29 I CB -0.244 37.496 38.000 -0.433 0.000 1.044 29 I HN 0.122 nan 8.210 nan 0.000 0.408 30 F N 0.398 120.350 119.950 0.004 0.000 2.387 30 F HA -0.081 4.446 4.527 0.000 0.000 0.294 30 F C 2.777 178.581 175.800 0.006 0.000 1.093 30 F CA 0.974 58.975 58.000 0.001 0.000 1.420 30 F CB -0.447 38.550 39.000 -0.006 0.000 1.086 30 F HN 0.031 nan 8.300 nan 0.000 0.531 31 S N -1.545 114.250 115.700 0.159 0.000 2.470 31 S HA -0.052 4.418 4.470 0.000 0.000 0.225 31 S C 1.117 175.753 174.600 0.061 0.000 1.006 31 S CA 1.311 59.570 58.200 0.099 0.000 0.934 31 S CB -0.043 63.204 63.200 0.079 0.000 0.778 31 S HN 0.334 nan 8.310 nan 0.000 0.517 32 D N 0.525 120.947 120.400 0.036 0.000 2.954 32 D HA 0.474 5.114 4.640 0.000 0.000 0.266 32 D C 1.996 178.299 176.300 0.006 0.000 1.277 32 D CA 0.668 54.682 54.000 0.022 0.000 1.130 32 D CB -0.343 40.466 40.800 0.015 0.000 1.440 32 D HN 0.227 nan 8.370 nan 0.000 0.427 33 A N 1.265 124.067 122.820 -0.030 0.000 1.837 33 A HA -0.164 4.156 4.320 0.000 0.000 0.216 33 A C 2.238 179.805 177.584 -0.030 0.000 1.210 33 A CA 1.743 53.752 52.037 -0.047 0.000 0.632 33 A CB -1.272 17.669 19.000 -0.100 0.000 0.843 33 A HN 0.308 nan 8.150 nan 0.000 0.448 34 L N -0.426 120.756 121.223 -0.068 0.000 2.013 34 L HA -0.169 4.171 4.340 0.000 0.000 0.212 34 L C -0.293 176.625 176.870 0.080 0.000 1.073 34 L CA 1.876 56.706 54.840 -0.018 0.000 0.753 34 L CB -1.735 40.282 42.059 -0.070 0.000 0.890 34 L HN 0.248 nan 8.230 nan 0.000 0.432 35 P HA -0.171 nan 4.420 nan 0.000 0.217 35 P C 1.174 178.576 177.300 0.169 0.000 1.151 35 P CA 1.430 64.612 63.100 0.137 0.000 0.849 35 P CB -0.078 31.681 31.700 0.097 0.000 0.787 36 N N -1.001 117.761 118.700 0.104 0.000 2.270 36 N HA -0.067 4.673 4.740 0.000 0.000 0.181 36 N C 1.620 177.182 175.510 0.087 0.000 1.016 36 N CA 0.945 54.044 53.050 0.082 0.000 0.870 36 N CB -0.412 38.100 38.487 0.043 0.000 0.979 36 N HN 0.007 nan 8.380 nan 0.000 0.431 37 V N 0.840 120.812 119.914 0.098 0.000 2.407 37 V HA -0.196 3.924 4.120 0.000 0.000 0.248 37 V C 2.095 178.290 176.094 0.168 0.000 1.055 37 V CA 1.238 63.597 62.300 0.099 0.000 1.049 37 V CB -0.553 31.315 31.823 0.076 0.000 0.662 37 V HN 0.516 nan 8.190 nan 0.000 0.455 38 W N 1.393 122.720 121.300 0.046 0.000 2.379 38 W HA -0.192 4.468 4.660 0.000 0.000 0.307 38 W C 2.694 179.288 176.519 0.124 0.000 1.200 38 W CA 1.938 59.336 57.345 0.089 0.000 1.297 38 W CB -0.199 29.294 29.460 0.054 0.000 1.140 38 W HN 0.165 nan 8.180 nan 0.000 0.507 39 R N 0.623 121.145 120.500 0.037 0.000 2.094 39 R HA -0.222 4.118 4.340 0.000 0.000 0.239 39 R C 2.509 178.723 176.300 -0.143 0.000 1.137 39 R CA 2.247 58.309 56.100 -0.065 0.000 0.943 39 R CB -0.514 29.802 30.300 0.027 0.000 0.850 39 R HN 0.135 nan 8.270 nan 0.000 0.433 40 R N -0.506 119.952 120.500 -0.069 0.000 2.083 40 R HA -0.187 4.153 4.340 0.000 0.000 0.237 40 R C 2.321 178.538 176.300 -0.139 0.000 1.137 40 R CA 1.770 57.824 56.100 -0.077 0.000 0.951 40 R CB -0.756 29.533 30.300 -0.018 0.000 0.851 40 R HN 0.276 nan 8.270 nan 0.000 0.434 41 F N 2.137 121.922 119.950 -0.275 0.000 2.043 41 F HA -0.261 4.266 4.527 0.000 0.000 0.297 41 F C 2.335 177.841 175.800 -0.489 0.000 1.121 41 F CA 1.898 59.689 58.000 -0.348 0.000 1.199 41 F CB -0.495 38.278 39.000 -0.378 0.000 0.968 41 F HN -0.113 nan 8.300 nan 0.000 0.478 42 S N 0.177 115.429 115.700 -0.748 0.000 2.359 42 S HA -0.276 4.194 4.470 0.000 0.000 0.223 42 S C 2.089 176.345 174.600 -0.573 0.000 1.039 42 S CA 1.858 59.577 58.200 -0.802 0.000 1.042 42 S CB -1.113 61.664 63.200 -0.704 0.000 0.915 42 S HN 0.633 nan 8.310 nan 0.000 0.439 43 S N 0.293 115.766 115.700 -0.379 0.000 2.595 43 S HA 0.055 4.525 4.470 0.000 0.000 0.235 43 S C 1.355 175.802 174.600 -0.255 0.000 0.974 43 S CA 0.450 58.504 58.200 -0.242 0.000 0.942 43 S CB -0.083 63.025 63.200 -0.153 0.000 0.766 43 S HN 0.335 nan 8.310 nan 0.000 0.536 44 Q N -0.104 119.464 119.800 -0.387 0.000 2.210 44 Q HA 0.278 4.618 4.340 0.000 0.000 0.252 44 Q C 2.052 177.791 176.000 -0.435 0.000 0.811 44 Q CA 0.427 56.033 55.803 -0.329 0.000 0.953 44 Q CB 0.209 28.797 28.738 -0.250 0.000 1.136 44 Q HN 0.498 nan 8.270 nan 0.000 0.491 45 V N 0.604 120.065 119.914 -0.755 0.000 2.324 45 V HA -0.224 3.896 4.120 0.000 0.000 0.250 45 V C 1.664 177.402 176.094 -0.593 0.000 1.060 45 V CA 1.768 63.558 62.300 -0.850 0.000 1.042 45 V CB -0.739 30.284 31.823 -1.333 0.000 0.650 45 V HN 0.151 nan 8.190 nan 0.000 0.450 46 F N 0.011 119.830 119.950 -0.219 0.000 2.811 46 F HA 0.175 4.702 4.527 0.000 0.000 0.301 46 F C 2.005 177.728 175.800 -0.129 0.000 1.151 46 F CA 0.269 58.185 58.000 -0.140 0.000 1.412 46 F CB -0.594 38.339 39.000 -0.111 0.000 1.113 46 F HN 0.108 nan 8.300 nan 0.000 0.579 47 K N -0.619 119.749 120.400 -0.053 0.000 2.214 47 K HA 0.081 4.401 4.320 0.000 0.000 0.201 47 K C 1.921 178.445 176.600 -0.127 0.000 1.049 47 K CA 0.574 56.817 56.287 -0.072 0.000 0.978 47 K CB 0.060 32.504 32.500 -0.092 0.000 0.842 47 K HN 0.006 nan 8.250 nan 0.000 0.474 48 V N 1.264 121.081 119.914 -0.163 0.000 2.284 48 V HA -0.114 4.006 4.120 0.000 0.000 0.236 48 V C 2.194 178.169 176.094 -0.199 0.000 1.044 48 V CA 1.846 64.020 62.300 -0.209 0.000 1.019 48 V CB -0.710 31.039 31.823 -0.123 0.000 0.657 48 V HN 0.317 nan 8.190 nan 0.000 0.465 49 A N 0.954 123.731 122.820 -0.071 0.000 1.906 49 A HA -0.277 4.043 4.320 0.000 0.000 0.222 49 A C 0.523 178.139 177.584 0.054 0.000 1.282 49 A CA 2.960 55.023 52.037 0.043 0.000 0.675 49 A CB -2.348 16.662 19.000 0.016 0.000 0.838 49 A HN 0.536 nan 8.150 nan 0.000 0.469 50 P HA -0.206 nan 4.420 nan 0.000 0.214 50 P C -1.245 176.062 177.300 0.011 0.000 1.164 50 P CA 2.864 65.989 63.100 0.041 0.000 0.942 50 P CB -0.979 30.735 31.700 0.025 0.000 0.791 51 P HA -0.176 nan 4.420 nan 0.000 0.218 51 P C 1.478 178.797 177.300 0.033 0.000 1.148 51 P CA 1.621 64.665 63.100 -0.094 0.000 0.822 51 P CB -0.583 30.980 31.700 -0.228 0.000 0.784 52 F N -0.763 119.218 119.950 0.051 0.000 2.259 52 F HA -0.104 4.423 4.527 0.000 0.000 0.298 52 F C 2.486 178.355 175.800 0.115 0.000 1.088 52 F CA -0.077 57.962 58.000 0.066 0.000 1.358 52 F CB -0.571 38.452 39.000 0.038 0.000 1.040 52 F HN -0.146 nan 8.300 nan 0.000 0.505 53 L N 0.651 122.047 121.223 0.288 0.000 2.017 53 L HA -0.050 4.290 4.340 0.000 0.000 0.208 53 L C 2.452 179.476 176.870 0.257 0.000 1.073 53 L CA 2.204 57.198 54.840 0.255 0.000 0.745 53 L CB -1.323 40.845 42.059 0.182 0.000 0.894 53 L HN 0.058 nan 8.230 nan 0.000 0.432 54 G N -0.861 108.046 108.800 0.179 0.000 2.476 54 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 54 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 54 G C 1.606 176.604 174.900 0.163 0.000 1.164 54 G CA 1.024 46.205 45.100 0.136 0.000 0.768 54 G HN 0.677 nan 8.290 nan 0.000 0.560 55 A N -0.130 122.813 122.820 0.206 0.000 1.902 55 A HA -0.057 4.263 4.320 0.000 0.000 0.217 55 A C 2.235 179.962 177.584 0.239 0.000 1.181 55 A CA 1.797 53.960 52.037 0.210 0.000 0.623 55 A CB -0.719 18.427 19.000 0.244 0.000 0.818 55 A HN 0.498 nan 8.150 nan 0.000 0.443 56 Y N 0.698 121.102 120.300 0.174 0.000 2.165 56 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 56 Y C 1.921 177.965 175.900 0.240 0.000 1.155 56 Y CA 1.792 60.009 58.100 0.194 0.000 1.164 56 Y CB -0.339 38.210 38.460 0.148 0.000 0.978 56 Y HN 0.239 nan 8.280 nan 0.000 0.513 57 L N -1.018 120.242 121.223 0.061 0.000 1.976 57 L HA -0.221 4.119 4.340 0.000 0.000 0.209 57 L C 2.442 179.322 176.870 0.016 0.000 1.071 57 L CA 1.265 56.098 54.840 -0.012 0.000 0.746 57 L CB -1.034 41.076 42.059 0.085 0.000 0.890 57 L HN 0.285 nan 8.230 nan 0.000 0.432 58 L N -0.620 120.655 121.223 0.087 0.000 2.051 58 L HA -0.306 4.034 4.340 0.000 0.000 0.214 58 L C 2.507 179.480 176.870 0.171 0.000 1.076 58 L CA 1.905 56.833 54.840 0.146 0.000 0.758 58 L CB -0.825 41.311 42.059 0.128 0.000 0.890 58 L HN 0.246 nan 8.230 nan 0.000 0.433 59 Y N -0.241 120.054 120.300 -0.009 0.000 2.049 59 Y HA -0.275 4.275 4.550 0.000 0.000 0.277 59 Y C 2.700 178.548 175.900 -0.087 0.000 1.143 59 Y CA 1.995 60.065 58.100 -0.050 0.000 1.115 59 Y CB -0.938 37.467 38.460 -0.092 0.000 0.975 59 Y HN 0.230 nan 8.280 nan 0.000 0.487 60 S N 0.205 115.647 115.700 -0.429 0.000 2.380 60 S HA -0.318 4.152 4.470 0.000 0.000 0.229 60 S C 1.582 176.039 174.600 -0.239 0.000 1.050 60 S CA 1.797 59.738 58.200 -0.433 0.000 1.100 60 S CB -1.162 61.848 63.200 -0.317 0.000 0.984 60 S HN 0.762 nan 8.310 nan 0.000 0.434 61 W N 1.988 123.157 121.300 -0.218 0.000 2.304 61 W HA -0.158 4.502 4.660 0.000 0.000 0.328 61 W C 2.457 178.899 176.519 -0.128 0.000 1.242 61 W CA 1.784 59.050 57.345 -0.131 0.000 1.243 61 W CB -1.297 28.116 29.460 -0.079 0.000 1.170 61 W HN 0.286 nan 8.180 nan 0.000 0.460 62 G N -0.667 108.066 108.800 -0.111 0.000 2.507 62 G HA2 -0.331 3.629 3.960 0.000 0.000 0.221 62 G HA3 -0.331 3.629 3.960 0.000 0.000 0.221 62 G C 1.370 176.035 174.900 -0.392 0.000 1.119 62 G CA 1.852 46.728 45.100 -0.374 0.000 0.751 62 G HN 0.384 nan 8.290 nan 0.000 0.574 63 T N 0.540 114.856 114.554 -0.397 0.000 2.701 63 T HA -0.088 4.262 4.350 0.000 0.000 0.263 63 T C 2.471 177.033 174.700 -0.229 0.000 1.040 63 T CA 1.480 63.380 62.100 -0.332 0.000 1.147 63 T CB -0.231 68.312 68.868 -0.541 0.000 0.865 63 T HN 0.380 nan 8.240 nan 0.000 0.426 64 Q N 0.429 120.050 119.800 -0.298 0.000 2.096 64 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 64 Q C 2.434 178.257 176.000 -0.294 0.000 0.982 64 Q CA 1.445 57.104 55.803 -0.240 0.000 0.850 64 Q CB -0.185 28.430 28.738 -0.205 0.000 0.901 64 Q HN 0.374 nan 8.270 nan 0.000 0.422 65 E N 0.565 120.445 120.200 -0.533 0.000 2.118 65 E HA -0.198 4.152 4.350 0.000 0.000 0.195 65 E C 1.454 177.885 176.600 -0.281 0.000 0.992 65 E CA 0.986 57.048 56.400 -0.562 0.000 0.804 65 E CB -0.284 28.705 29.700 -1.184 0.000 0.741 65 E HN 0.330 nan 8.360 nan 0.000 0.458 66 F N 1.295 121.024 119.950 -0.368 0.000 2.134 66 F HA -0.098 4.429 4.527 0.000 0.000 0.299 66 F C 1.931 177.632 175.800 -0.165 0.000 1.097 66 F CA 1.552 59.414 58.000 -0.230 0.000 1.264 66 F CB -0.051 38.831 39.000 -0.197 0.000 1.001 66 F HN 0.009 nan 8.300 nan 0.000 0.479 67 E N 0.148 120.236 120.200 -0.188 0.000 2.152 67 E HA -0.177 4.173 4.350 0.000 0.000 0.192 67 E C 2.369 178.838 176.600 -0.219 0.000 0.983 67 E CA 0.637 56.890 56.400 -0.245 0.000 0.818 67 E CB -0.493 29.138 29.700 -0.115 0.000 0.758 67 E HN 0.443 nan 8.360 nan 0.000 0.467 68 R N 0.723 121.113 120.500 -0.183 0.000 2.096 68 R HA -0.032 4.308 4.340 0.000 0.000 0.235 68 R C 2.104 178.316 176.300 -0.146 0.000 1.127 68 R CA 0.680 56.694 56.100 -0.143 0.000 0.968 68 R CB -0.108 30.113 30.300 -0.131 0.000 0.861 68 R HN 0.125 nan 8.270 nan 0.000 0.440 69 L N 0.344 121.455 121.223 -0.186 0.000 2.610 69 L HA -0.005 4.335 4.340 0.000 0.000 0.232 69 L C 1.663 178.414 176.870 -0.197 0.000 1.149 69 L CA 0.694 55.434 54.840 -0.166 0.000 0.872 69 L CB 0.029 41.998 42.059 -0.151 0.000 0.992 69 L HN 0.089 nan 8.230 nan 0.000 0.447 70 K N -0.865 119.395 120.400 -0.233 0.000 2.348 70 K HA 0.131 4.451 4.320 0.000 0.000 0.194 70 K C 0.721 177.246 176.600 -0.125 0.000 1.052 70 K CA -0.286 55.872 56.287 -0.215 0.000 1.004 70 K CB 0.522 32.852 32.500 -0.284 0.000 0.873 70 K HN 0.098 nan 8.250 nan 0.000 0.523 71 R N 1.993 122.429 120.500 -0.106 0.000 2.774 71 R HA 0.107 4.447 4.340 0.000 0.000 0.269 71 R C 0.184 176.465 176.300 -0.032 0.000 1.068 71 R CA 0.158 56.221 56.100 -0.061 0.000 1.180 71 R CB 0.319 30.585 30.300 -0.057 0.000 1.077 71 R HN -0.102 nan 8.270 nan 0.000 0.513 72 K N 1.650 122.052 120.400 0.004 0.000 2.174 72 K HA 0.120 4.440 4.320 0.000 0.000 0.275 72 K C 0.198 176.810 176.600 0.020 0.000 1.015 72 K CA -0.645 55.672 56.287 0.050 0.000 0.933 72 K CB 0.474 33.053 32.500 0.132 0.000 1.025 72 K HN 0.349 nan 8.250 nan 0.000 0.463 73 N N 3.924 122.610 118.700 -0.023 0.000 2.589 73 N HA 0.141 4.881 4.740 0.000 0.000 0.232 73 N C -1.682 173.763 175.510 -0.108 0.000 1.015 73 N CA -2.126 50.880 53.050 -0.073 0.000 0.931 73 N CB 0.829 39.251 38.487 -0.109 0.000 1.150 73 N HN 0.190 nan 8.380 nan 0.000 0.512 74 P HA -0.241 nan 4.420 nan 0.000 0.218 74 P C 0.555 177.823 177.300 -0.054 0.000 1.150 74 P CA 1.103 64.216 63.100 0.022 0.000 0.841 74 P CB 0.133 31.853 31.700 0.032 0.000 0.784 75 A N -0.586 122.176 122.820 -0.098 0.000 2.255 75 A HA -0.071 4.249 4.320 0.000 0.000 0.206 75 A C 1.585 179.052 177.584 -0.196 0.000 1.193 75 A CA 0.869 52.843 52.037 -0.107 0.000 0.794 75 A CB -0.795 18.159 19.000 -0.077 0.000 0.794 75 A HN 0.102 nan 8.150 nan 0.000 0.481 76 D N -1.866 118.290 120.400 -0.406 0.000 2.389 76 D HA 0.098 4.738 4.640 0.000 0.000 0.206 76 D C -0.103 175.831 176.300 -0.610 0.000 1.055 76 D CA 0.688 54.327 54.000 -0.602 0.000 0.856 76 D CB 0.174 40.413 40.800 -0.935 0.000 0.957 76 D HN 0.724 nan 8.370 nan 0.000 0.509 77 Y N 0.120 120.414 120.300 -0.009 0.000 2.738 77 Y HA 0.276 4.826 4.550 0.000 0.000 0.249 77 Y C 1.615 177.511 175.900 -0.007 0.000 1.157 77 Y CA -0.376 57.719 58.100 -0.008 0.000 1.189 77 Y CB 0.415 38.869 38.460 -0.009 0.000 1.262 77 Y HN -0.203 nan 8.280 nan 0.000 0.554 78 E N 1.568 121.812 120.200 0.073 0.000 2.077 78 E HA -0.146 4.204 4.350 0.000 0.000 0.193 78 E C 0.091 176.719 176.600 0.046 0.000 0.989 78 E CA 1.157 57.587 56.400 0.051 0.000 0.800 78 E CB -0.131 29.578 29.700 0.015 0.000 0.746 78 E HN 0.551 nan 8.360 nan 0.000 0.452 79 N N 0.900 119.624 118.700 0.039 0.000 3.040 79 N HA 0.061 4.801 4.740 0.000 0.000 0.305 79 N C -0.679 174.858 175.510 0.044 0.000 1.611 79 N CA -0.255 52.815 53.050 0.032 0.000 1.049 79 N CB 0.817 39.315 38.487 0.017 0.000 1.342 79 N HN 0.001 nan 8.380 nan 0.000 0.497 80 D N 0.477 120.914 120.400 0.062 0.000 2.323 80 D HA 0.042 4.682 4.640 0.000 0.000 0.218 80 D C 0.255 176.578 176.300 0.037 0.000 0.973 80 D CA 0.757 54.797 54.000 0.066 0.000 0.890 80 D CB 0.403 41.267 40.800 0.107 0.000 1.011 80 D HN 0.126 nan 8.370 nan 0.000 0.499 81 Q N 0.000 119.816 119.800 0.027 0.000 0.000 81 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 81 Q CA 0.000 55.812 55.803 0.015 0.000 0.000 81 Q CB 0.000 28.746 28.738 0.013 0.000 0.000 81 Q HN 0.000 nan 8.270 nan 0.000 0.000