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 3h1j_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 0.000 174.771 174.900 -0.216 0.000 0.946 1 G CA 0.000 45.010 45.100 -0.150 0.000 0.502 2 I N -0.124 120.328 120.570 -0.198 0.000 2.379 2 I HA 0.531 4.701 4.170 -0.000 0.000 0.290 2 I C 0.660 176.635 176.117 -0.236 0.000 1.063 2 I CA -0.445 60.776 61.300 -0.131 0.000 1.351 2 I CB 0.825 38.800 38.000 -0.041 0.000 1.410 2 I HN 0.376 nan 8.210 nan 0.000 0.505 3 H N 5.378 124.442 119.070 -0.009 0.000 2.506 3 H HA 0.247 4.803 4.556 -0.000 0.000 0.289 3 H C 0.080 175.374 175.328 -0.057 0.000 1.009 3 H CA 0.199 56.204 56.048 -0.073 0.000 1.303 3 H CB 0.206 29.867 29.762 -0.168 0.000 1.453 3 H HN 0.575 nan 8.280 nan 0.000 0.526 4 F N 1.489 121.500 119.950 0.101 0.000 2.502 4 F HA 0.205 4.732 4.527 -0.000 0.000 0.361 4 F C 1.282 177.098 175.800 0.027 0.000 1.157 4 F CA 0.791 58.822 58.000 0.052 0.000 1.096 4 F CB 0.498 39.519 39.000 0.035 0.000 1.141 4 F HN 0.338 nan 8.300 nan 0.000 0.579 5 G N 2.483 111.428 108.800 0.242 0.000 3.033 5 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.208 5 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.208 5 G C 0.801 175.751 174.900 0.083 0.000 1.006 5 G CA -0.213 44.967 45.100 0.134 0.000 0.808 5 G HN 0.496 nan 8.290 nan 0.000 0.499 6 N N 0.559 119.304 118.700 0.076 0.000 2.513 6 N HA 0.192 4.932 4.740 -0.000 0.000 0.196 6 N C 2.247 177.780 175.510 0.038 0.000 1.041 6 N CA 0.776 53.854 53.050 0.048 0.000 0.916 6 N CB -0.254 38.262 38.487 0.048 0.000 1.172 6 N HN 0.330 nan 8.380 nan 0.000 0.444 7 L N 0.955 122.197 121.223 0.032 0.000 2.500 7 L HA -0.348 3.992 4.340 -0.000 0.000 0.237 7 L C 0.912 177.781 176.870 -0.002 0.000 1.254 7 L CA 2.079 56.917 54.840 -0.005 0.000 0.793 7 L CB -0.981 41.065 42.059 -0.022 0.000 1.065 7 L HN 0.360 nan 8.230 nan 0.000 0.408 8 A N -1.720 121.104 122.820 0.008 0.000 2.602 8 A HA 0.653 4.973 4.320 -0.000 0.000 0.290 8 A C -0.816 176.768 177.584 0.001 0.000 1.114 8 A CA -0.580 51.458 52.037 0.001 0.000 0.683 8 A CB 1.407 20.403 19.000 -0.006 0.000 1.281 8 A HN 0.233 nan 8.150 nan 0.000 0.416 9 R N 0.868 121.363 120.500 -0.008 0.000 2.207 9 R HA 0.615 4.955 4.340 -0.000 0.000 0.334 9 R C -1.697 174.585 176.300 -0.030 0.000 1.013 9 R CA -0.089 56.000 56.100 -0.018 0.000 0.858 9 R CB 0.762 31.050 30.300 -0.020 0.000 1.094 9 R HN 0.513 nan 8.270 nan 0.000 0.457 10 V N 5.270 125.158 119.914 -0.043 0.000 2.735 10 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 10 V C -0.418 175.607 176.094 -0.116 0.000 1.061 10 V CA -0.883 61.382 62.300 -0.059 0.000 0.913 10 V CB 2.223 34.025 31.823 -0.034 0.000 1.005 10 V HN 0.805 nan 8.190 nan 0.000 0.428 11 R N 1.731 122.126 120.500 -0.175 0.000 2.651 11 R HA 0.584 4.924 4.340 -0.000 0.000 0.278 11 R C -0.560 175.527 176.300 -0.355 0.000 1.010 11 R CA -1.007 54.851 56.100 -0.404 0.000 0.896 11 R CB 1.541 31.433 30.300 -0.680 0.000 1.211 11 R HN 1.016 nan 8.270 nan 0.000 0.456 12 H N 0.507 119.573 119.070 -0.006 0.000 2.886 12 H HA -0.141 4.415 4.556 0.000 0.000 0.294 12 H C -0.697 174.625 175.328 -0.010 0.000 1.246 12 H CA 0.413 56.458 56.048 -0.006 0.000 1.142 12 H CB -1.369 28.394 29.762 0.001 0.000 1.358 12 H HN 0.419 nan 8.280 nan 0.000 0.406 13 I N 1.657 122.254 120.570 0.045 0.000 2.410 13 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 13 I C 0.289 176.383 176.117 -0.038 0.000 1.009 13 I CA -0.621 60.687 61.300 0.014 0.000 1.111 13 I CB 1.395 39.395 38.000 0.001 0.000 1.262 13 I HN 0.106 nan 8.210 nan 0.000 0.443 14 I N 5.336 125.865 120.570 -0.069 0.000 2.498 14 I HA 0.484 4.654 4.170 -0.000 0.000 0.301 14 I C 0.211 176.134 176.117 -0.324 0.000 0.984 14 I CA -0.380 60.790 61.300 -0.217 0.000 1.204 14 I CB 2.116 39.966 38.000 -0.250 0.000 1.362 14 I HN 0.556 nan 8.210 nan 0.000 0.471 15 T N 1.288 115.561 114.554 -0.468 0.000 2.909 15 T HA 0.653 5.003 4.350 -0.000 0.000 0.299 15 T C -1.159 173.222 174.700 -0.530 0.000 1.073 15 T CA -0.805 61.077 62.100 -0.363 0.000 0.999 15 T CB 1.499 70.287 68.868 -0.134 0.000 1.098 15 T HN 0.318 nan 8.240 nan 0.000 0.477 16 Y N 0.041 120.346 120.300 0.009 0.000 2.425 16 Y HA 0.741 5.291 4.550 -0.000 0.000 0.344 16 Y C 0.220 176.123 175.900 0.005 0.000 0.969 16 Y CA -0.864 57.241 58.100 0.008 0.000 1.052 16 Y CB 2.657 41.122 38.460 0.009 0.000 1.215 16 Y HN 0.871 nan 8.280 nan 0.000 0.451 17 S N 2.846 118.627 115.700 0.136 0.000 2.588 17 S HA 0.738 5.208 4.470 -0.000 0.000 0.275 17 S C -1.331 173.309 174.600 0.065 0.000 1.130 17 S CA -0.915 57.333 58.200 0.079 0.000 0.855 17 S CB 1.652 64.875 63.200 0.038 0.000 1.116 17 S HN 0.482 nan 8.310 nan 0.000 0.472 18 L N 1.349 122.598 121.223 0.044 0.000 2.342 18 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 18 L C 0.544 177.428 176.870 0.023 0.000 1.008 18 L CA -0.843 54.021 54.840 0.040 0.000 0.818 18 L CB 1.926 44.007 42.059 0.037 0.000 1.296 18 L HN 0.709 nan 8.230 nan 0.000 0.427 19 S N 1.782 117.506 115.700 0.041 0.000 2.558 19 S HA 0.066 4.536 4.470 -0.000 0.000 0.287 19 S C -1.640 172.946 174.600 -0.024 0.000 1.321 19 S CA -0.594 57.631 58.200 0.041 0.000 1.048 19 S CB 0.771 64.052 63.200 0.135 0.000 0.844 19 S HN 0.416 nan 8.310 nan 0.000 0.512 20 P HA -0.011 nan 4.420 nan 0.000 0.220 20 P C 0.528 177.647 177.300 -0.300 0.000 1.148 20 P CA 1.126 64.047 63.100 -0.297 0.000 0.803 20 P CB 0.002 31.402 31.700 -0.499 0.000 0.782 21 F N -0.523 119.432 119.950 0.009 0.000 2.661 21 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 21 F C 2.024 177.830 175.800 0.010 0.000 1.137 21 F CA 0.794 58.799 58.000 0.009 0.000 1.454 21 F CB -0.560 38.444 39.000 0.007 0.000 1.103 21 F HN -0.074 nan 8.300 nan 0.000 0.577 22 E N 0.346 120.633 120.200 0.146 0.000 2.400 22 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 22 E C 0.693 177.327 176.600 0.058 0.000 1.012 22 E CA 0.253 56.711 56.400 0.096 0.000 0.875 22 E CB -0.002 29.743 29.700 0.076 0.000 0.859 22 E HN 0.566 nan 8.360 nan 0.000 0.498 23 Q N -0.369 119.452 119.800 0.034 0.000 2.712 23 Q HA 0.623 4.963 4.340 -0.000 0.000 0.267 23 Q C -0.452 175.553 176.000 0.008 0.000 1.062 23 Q CA -0.957 54.856 55.803 0.017 0.000 0.888 23 Q CB 1.243 29.984 28.738 0.004 0.000 1.374 23 Q HN -0.243 nan 8.270 nan 0.000 0.498 24 R N -0.380 120.123 120.500 0.005 0.000 2.312 24 R HA 0.457 4.797 4.340 -0.000 0.000 0.311 24 R C 0.490 176.783 176.300 -0.012 0.000 1.004 24 R CA 0.325 56.428 56.100 0.004 0.000 0.902 24 R CB 1.294 31.603 30.300 0.014 0.000 1.073 24 R HN 0.820 nan 8.270 nan 0.000 0.457 25 A N 4.152 126.961 122.820 -0.018 0.000 1.898 25 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 25 A C 0.819 178.390 177.584 -0.022 0.000 1.181 25 A CA 1.056 53.076 52.037 -0.029 0.000 0.620 25 A CB -0.100 18.882 19.000 -0.031 0.000 0.819 25 A HN 0.622 nan 8.150 nan 0.000 0.442 26 I N 1.180 121.742 120.570 -0.014 0.000 2.521 26 I HA 0.301 4.471 4.170 -0.000 0.000 0.277 26 I C -2.705 173.405 176.117 -0.011 0.000 1.054 26 I CA -1.587 59.701 61.300 -0.020 0.000 1.117 26 I CB 2.067 40.051 38.000 -0.026 0.000 1.217 26 I HN 0.167 nan 8.210 nan 0.000 0.469 27 P HA 0.417 nan 4.420 nan 0.000 0.289 27 P C -0.801 176.504 177.300 0.008 0.000 1.302 27 P CA -0.566 62.539 63.100 0.009 0.000 0.923 27 P CB 1.277 32.984 31.700 0.013 0.000 1.238 28 N N 0.663 119.386 118.700 0.038 0.000 2.714 28 N HA -0.176 4.564 4.740 -0.000 0.000 0.252 28 N C 0.909 176.423 175.510 0.007 0.000 1.014 28 N CA 0.600 53.683 53.050 0.054 0.000 0.735 28 N CB -1.837 36.675 38.487 0.043 0.000 0.924 28 N HN 0.347 nan 8.380 nan 0.000 0.540 29 I N -2.263 118.271 120.570 -0.059 0.000 2.530 29 I HA -0.173 3.997 4.170 -0.000 0.000 0.257 29 I C 1.787 177.595 176.117 -0.515 0.000 1.179 29 I CA 1.525 62.631 61.300 -0.322 0.000 1.440 29 I CB -0.432 37.264 38.000 -0.508 0.000 1.087 29 I HN 0.176 nan 8.210 nan 0.000 0.440 30 F N 0.065 120.025 119.950 0.018 0.000 2.557 30 F HA 0.093 4.620 4.527 -0.000 0.000 0.278 30 F C 2.573 178.384 175.800 0.017 0.000 1.051 30 F CA 0.681 58.690 58.000 0.016 0.000 1.357 30 F CB -0.881 38.124 39.000 0.007 0.000 1.104 30 F HN -0.038 nan 8.300 nan 0.000 0.654 31 S N -0.996 114.832 115.700 0.213 0.000 2.474 31 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 31 S C 1.135 175.784 174.600 0.081 0.000 0.997 31 S CA 1.754 60.028 58.200 0.123 0.000 0.949 31 S CB -0.133 63.125 63.200 0.097 0.000 0.766 31 S HN 0.443 nan 8.310 nan 0.000 0.517 32 D N 0.261 120.698 120.400 0.062 0.000 2.618 32 D HA 0.411 5.051 4.640 -0.000 0.000 0.278 32 D C 1.856 178.171 176.300 0.024 0.000 1.203 32 D CA 0.645 54.669 54.000 0.041 0.000 1.073 32 D CB -0.517 40.302 40.800 0.032 0.000 1.632 32 D HN 0.204 nan 8.370 nan 0.000 0.473 33 A N 1.766 124.578 122.820 -0.013 0.000 1.862 33 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 33 A C 2.295 179.876 177.584 -0.005 0.000 1.228 33 A CA 2.087 54.104 52.037 -0.033 0.000 0.665 33 A CB -1.377 17.561 19.000 -0.103 0.000 0.845 33 A HN 0.334 nan 8.150 nan 0.000 0.459 34 L N -0.335 120.866 121.223 -0.036 0.000 2.051 34 L HA -0.193 4.147 4.340 -0.000 0.000 0.214 34 L C -0.276 176.664 176.870 0.116 0.000 1.076 34 L CA 1.994 56.851 54.840 0.029 0.000 0.758 34 L CB -1.930 40.127 42.059 -0.004 0.000 0.890 34 L HN 0.272 nan 8.230 nan 0.000 0.433 35 P HA -0.167 nan 4.420 nan 0.000 0.217 35 P C 1.151 178.560 177.300 0.182 0.000 1.151 35 P CA 1.444 64.632 63.100 0.147 0.000 0.849 35 P CB -0.072 31.690 31.700 0.104 0.000 0.787 36 N N -1.166 117.608 118.700 0.122 0.000 2.300 36 N HA -0.050 4.690 4.740 -0.000 0.000 0.179 36 N C 1.668 177.248 175.510 0.115 0.000 1.016 36 N CA 0.853 53.965 53.050 0.102 0.000 0.876 36 N CB -0.492 38.031 38.487 0.061 0.000 0.979 36 N HN 0.022 nan 8.380 nan 0.000 0.432 37 V N 1.202 121.196 119.914 0.133 0.000 2.287 37 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 37 V C 2.150 178.386 176.094 0.238 0.000 1.053 37 V CA 1.500 63.891 62.300 0.151 0.000 1.027 37 V CB -0.675 31.238 31.823 0.150 0.000 0.646 37 V HN 0.510 nan 8.190 nan 0.000 0.447 38 W N 1.417 122.772 121.300 0.092 0.000 2.354 38 W HA -0.222 4.438 4.660 -0.000 0.000 0.315 38 W C 2.768 179.330 176.519 0.073 0.000 1.206 38 W CA 2.121 59.515 57.345 0.081 0.000 1.290 38 W CB -0.300 29.173 29.460 0.021 0.000 1.152 38 W HN 0.163 nan 8.180 nan 0.000 0.489 39 R N 0.508 121.044 120.500 0.060 0.000 2.136 39 R HA -0.254 4.086 4.340 -0.000 0.000 0.242 39 R C 2.490 178.732 176.300 -0.097 0.000 1.131 39 R CA 2.532 58.606 56.100 -0.043 0.000 0.937 39 R CB -0.549 29.779 30.300 0.046 0.000 0.863 39 R HN 0.186 nan 8.270 nan 0.000 0.435 40 R N -0.443 120.048 120.500 -0.016 0.000 2.070 40 R HA -0.178 4.162 4.340 -0.000 0.000 0.233 40 R C 2.368 178.679 176.300 0.018 0.000 1.137 40 R CA 1.840 57.941 56.100 0.001 0.000 0.945 40 R CB -0.786 29.528 30.300 0.024 0.000 0.845 40 R HN 0.362 nan 8.270 nan 0.000 0.430 41 F N 2.062 121.891 119.950 -0.202 0.000 2.043 41 F HA -0.329 4.198 4.527 0.000 0.000 0.297 41 F C 2.310 177.887 175.800 -0.373 0.000 1.121 41 F CA 1.590 59.433 58.000 -0.261 0.000 1.199 41 F CB -0.079 38.754 39.000 -0.279 0.000 0.968 41 F HN -0.007 nan 8.300 nan 0.000 0.478 42 S N 0.506 115.913 115.700 -0.489 0.000 2.378 42 S HA -0.318 4.152 4.470 -0.000 0.000 0.229 42 S C 1.966 176.482 174.600 -0.141 0.000 1.052 42 S CA 2.032 59.889 58.200 -0.572 0.000 1.084 42 S CB -0.938 61.824 63.200 -0.730 0.000 0.950 42 S HN 0.664 nan 8.310 nan 0.000 0.440 43 S N 0.390 116.039 115.700 -0.084 0.000 2.474 43 S HA 0.026 4.496 4.470 -0.000 0.000 0.235 43 S C 1.569 176.196 174.600 0.044 0.000 0.997 43 S CA 0.530 58.730 58.200 0.000 0.000 0.949 43 S CB -0.130 63.061 63.200 -0.014 0.000 0.766 43 S HN 0.317 nan 8.310 nan 0.000 0.517 44 Q N 0.071 119.899 119.800 0.047 0.000 2.378 44 Q HA 0.314 4.654 4.340 -0.000 0.000 0.229 44 Q C 2.146 178.170 176.000 0.040 0.000 0.882 44 Q CA 0.375 56.202 55.803 0.039 0.000 0.936 44 Q CB -0.262 28.479 28.738 0.004 0.000 1.092 44 Q HN 0.465 nan 8.270 nan 0.000 0.535 45 V N 0.451 120.403 119.914 0.064 0.000 2.469 45 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 45 V C 1.390 177.384 176.094 -0.167 0.000 1.064 45 V CA 1.574 63.865 62.300 -0.015 0.000 1.066 45 V CB -0.403 31.455 31.823 0.057 0.000 0.667 45 V HN 0.190 nan 8.190 nan 0.000 0.461 46 F N 0.028 119.984 119.950 0.010 0.000 2.780 46 F HA 0.128 4.655 4.527 -0.000 0.000 0.299 46 F C 2.143 177.929 175.800 -0.022 0.000 1.146 46 F CA 0.839 58.836 58.000 -0.005 0.000 1.428 46 F CB -0.024 38.967 39.000 -0.017 0.000 1.115 46 F HN 0.162 nan 8.300 nan 0.000 0.583 47 K N -0.933 119.525 120.400 0.097 0.000 2.262 47 K HA 0.089 4.409 4.320 -0.000 0.000 0.200 47 K C 1.894 178.460 176.600 -0.057 0.000 1.058 47 K CA 0.669 56.971 56.287 0.024 0.000 0.974 47 K CB -0.058 32.449 32.500 0.011 0.000 0.910 47 K HN 0.020 nan 8.250 nan 0.000 0.484 48 V N 1.666 121.532 119.914 -0.079 0.000 2.283 48 V HA -0.126 3.994 4.120 -0.000 0.000 0.239 48 V C 2.335 178.324 176.094 -0.174 0.000 1.035 48 V CA 1.936 64.137 62.300 -0.166 0.000 1.018 48 V CB -0.651 31.114 31.823 -0.097 0.000 0.658 48 V HN 0.293 nan 8.190 nan 0.000 0.459 49 A N 0.782 123.566 122.820 -0.061 0.000 1.915 49 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 49 A C 0.488 178.080 177.584 0.013 0.000 1.198 49 A CA 2.708 54.746 52.037 0.002 0.000 0.647 49 A CB -2.170 16.799 19.000 -0.051 0.000 0.825 49 A HN 0.525 nan 8.150 nan 0.000 0.456 50 P HA -0.193 nan 4.420 nan 0.000 0.212 50 P C -1.248 176.063 177.300 0.018 0.000 1.174 50 P CA 2.702 65.814 63.100 0.020 0.000 0.934 50 P CB -0.971 30.746 31.700 0.028 0.000 0.791 51 P HA -0.197 nan 4.420 nan 0.000 0.216 51 P C 1.535 178.884 177.300 0.082 0.000 1.150 51 P CA 1.724 64.792 63.100 -0.055 0.000 0.843 51 P CB -0.573 31.015 31.700 -0.186 0.000 0.787 52 F N -0.518 119.454 119.950 0.036 0.000 2.098 52 F HA -0.128 4.399 4.527 -0.000 0.000 0.294 52 F C 2.580 178.438 175.800 0.097 0.000 1.107 52 F CA 0.059 58.089 58.000 0.050 0.000 1.234 52 F CB -0.840 38.172 39.000 0.020 0.000 1.002 52 F HN -0.166 nan 8.300 nan 0.000 0.472 53 L N 1.028 122.419 121.223 0.280 0.000 2.021 53 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 53 L C 2.261 179.286 176.870 0.259 0.000 1.074 53 L CA 2.308 57.279 54.840 0.218 0.000 0.760 53 L CB -1.409 40.726 42.059 0.127 0.000 0.889 53 L HN 0.094 nan 8.230 nan 0.000 0.433 54 G N -0.881 108.035 108.800 0.193 0.000 2.511 54 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 54 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 54 G C 1.629 176.639 174.900 0.182 0.000 1.218 54 G CA 1.412 46.607 45.100 0.158 0.000 0.788 54 G HN 0.739 nan 8.290 nan 0.000 0.560 55 A N -0.088 122.852 122.820 0.199 0.000 1.958 55 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 55 A C 2.203 179.900 177.584 0.188 0.000 1.178 55 A CA 2.097 54.244 52.037 0.184 0.000 0.642 55 A CB -0.818 18.307 19.000 0.208 0.000 0.816 55 A HN 0.602 nan 8.150 nan 0.000 0.453 56 Y N 0.697 121.087 120.300 0.151 0.000 2.081 56 Y HA -0.273 4.277 4.550 -0.000 0.000 0.280 56 Y C 1.984 178.015 175.900 0.217 0.000 1.163 56 Y CA 2.119 60.316 58.100 0.162 0.000 1.135 56 Y CB -0.488 38.046 38.460 0.124 0.000 0.970 56 Y HN 0.261 nan 8.280 nan 0.000 0.498 57 L N -0.720 120.572 121.223 0.114 0.000 1.955 57 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 57 L C 2.499 179.385 176.870 0.027 0.000 1.072 57 L CA 1.488 56.358 54.840 0.049 0.000 0.755 57 L CB -1.197 40.959 42.059 0.161 0.000 0.888 57 L HN 0.347 nan 8.230 nan 0.000 0.432 58 L N -0.652 120.630 121.223 0.098 0.000 2.151 58 L HA -0.312 4.028 4.340 -0.000 0.000 0.215 58 L C 2.458 179.438 176.870 0.184 0.000 1.084 58 L CA 1.904 56.838 54.840 0.157 0.000 0.764 58 L CB -0.812 41.325 42.059 0.131 0.000 0.891 58 L HN 0.274 nan 8.230 nan 0.000 0.435 59 Y N -0.051 120.213 120.300 -0.059 0.000 2.070 59 Y HA -0.223 4.327 4.550 -0.000 0.000 0.279 59 Y C 2.648 178.475 175.900 -0.122 0.000 1.134 59 Y CA 1.850 59.882 58.100 -0.113 0.000 1.113 59 Y CB -0.961 37.366 38.460 -0.222 0.000 0.981 59 Y HN 0.267 nan 8.280 nan 0.000 0.487 60 S N 0.265 115.686 115.700 -0.466 0.000 2.368 60 S HA -0.312 4.157 4.470 -0.000 0.000 0.226 60 S C 1.625 176.087 174.600 -0.231 0.000 1.044 60 S CA 1.704 59.633 58.200 -0.452 0.000 1.062 60 S CB -1.316 61.720 63.200 -0.273 0.000 0.931 60 S HN 0.773 nan 8.310 nan 0.000 0.440 61 W N 2.452 123.636 121.300 -0.192 0.000 2.329 61 W HA -0.117 4.543 4.660 -0.000 0.000 0.324 61 W C 2.482 178.941 176.519 -0.101 0.000 1.222 61 W CA 1.626 58.907 57.345 -0.107 0.000 1.270 61 W CB -1.238 28.188 29.460 -0.057 0.000 1.167 61 W HN 0.254 nan 8.180 nan 0.000 0.467 62 G N -0.518 108.199 108.800 -0.138 0.000 2.475 62 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 62 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 62 G C 1.358 176.010 174.900 -0.415 0.000 1.125 62 G CA 1.803 46.642 45.100 -0.435 0.000 0.755 62 G HN 0.376 nan 8.290 nan 0.000 0.565 63 T N 0.745 115.066 114.554 -0.389 0.000 2.639 63 T HA -0.100 4.250 4.350 -0.000 0.000 0.261 63 T C 2.453 177.008 174.700 -0.243 0.000 1.053 63 T CA 1.536 63.433 62.100 -0.339 0.000 1.158 63 T CB -0.335 68.180 68.868 -0.588 0.000 0.863 63 T HN 0.371 nan 8.240 nan 0.000 0.413 64 Q N 0.571 120.190 119.800 -0.301 0.000 2.077 64 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 64 Q C 2.423 178.253 176.000 -0.284 0.000 0.989 64 Q CA 1.875 57.536 55.803 -0.237 0.000 0.853 64 Q CB -0.233 28.386 28.738 -0.199 0.000 0.907 64 Q HN 0.432 nan 8.270 nan 0.000 0.418 65 E N 0.559 120.455 120.200 -0.506 0.000 2.085 65 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 65 E C 1.520 177.939 176.600 -0.302 0.000 0.994 65 E CA 1.262 57.344 56.400 -0.530 0.000 0.801 65 E CB -0.388 28.648 29.700 -1.107 0.000 0.743 65 E HN 0.388 nan 8.360 nan 0.000 0.453 66 F N 1.237 120.956 119.950 -0.386 0.000 2.134 66 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 66 F C 2.015 177.711 175.800 -0.173 0.000 1.097 66 F CA 1.718 59.573 58.000 -0.241 0.000 1.264 66 F CB -0.137 38.739 39.000 -0.206 0.000 1.001 66 F HN 0.015 nan 8.300 nan 0.000 0.479 67 E N 0.436 120.521 120.200 -0.192 0.000 2.072 67 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 67 E C 2.402 178.862 176.600 -0.232 0.000 0.985 67 E CA 0.928 57.189 56.400 -0.231 0.000 0.801 67 E CB -0.518 29.121 29.700 -0.101 0.000 0.750 67 E HN 0.450 nan 8.360 nan 0.000 0.452 68 R N 0.721 121.104 120.500 -0.195 0.000 2.080 68 R HA -0.092 4.248 4.340 -0.000 0.000 0.236 68 R C 2.425 178.624 176.300 -0.167 0.000 1.137 68 R CA 1.174 57.183 56.100 -0.151 0.000 0.943 68 R CB -0.411 29.810 30.300 -0.132 0.000 0.846 68 R HN 0.136 nan 8.270 nan 0.000 0.431 69 L N 1.071 122.169 121.223 -0.208 0.000 2.651 69 L HA -0.167 4.173 4.340 -0.000 0.000 0.236 69 L C 2.183 178.912 176.870 -0.234 0.000 1.173 69 L CA 0.738 55.458 54.840 -0.200 0.000 0.843 69 L CB -0.322 41.615 42.059 -0.203 0.000 0.964 69 L HN 0.169 nan 8.230 nan 0.000 0.454 70 K N 0.070 120.307 120.400 -0.272 0.000 2.029 70 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 70 K C 0.859 177.379 176.600 -0.133 0.000 1.042 70 K CA 0.274 56.418 56.287 -0.238 0.000 0.949 70 K CB -0.066 32.281 32.500 -0.254 0.000 0.740 70 K HN 0.163 nan 8.250 nan 0.000 0.442 71 R N 2.807 123.241 120.500 -0.110 0.000 2.705 71 R HA -0.092 4.248 4.340 -0.000 0.000 0.264 71 R C 0.617 176.892 176.300 -0.042 0.000 0.988 71 R CA 0.445 56.507 56.100 -0.063 0.000 1.103 71 R CB -0.362 29.904 30.300 -0.057 0.000 0.950 71 R HN 0.321 nan 8.270 nan 0.000 0.427 72 K N 0.528 120.926 120.400 -0.004 0.000 2.098 72 K HA 0.221 4.541 4.320 -0.000 0.000 0.261 72 K C -0.168 176.441 176.600 0.014 0.000 0.987 72 K CA -0.682 55.623 56.287 0.031 0.000 0.916 72 K CB 0.835 33.411 32.500 0.127 0.000 1.039 72 K HN 0.303 nan 8.250 nan 0.000 0.455 73 N N 3.199 121.884 118.700 -0.025 0.000 2.500 73 N HA 0.156 4.896 4.740 -0.000 0.000 0.236 73 N C -1.767 173.697 175.510 -0.075 0.000 1.022 73 N CA -2.478 50.538 53.050 -0.056 0.000 0.935 73 N CB 1.058 39.492 38.487 -0.089 0.000 1.147 73 N HN 0.437 nan 8.380 nan 0.000 0.512 74 P HA -0.248 nan 4.420 nan 0.000 0.218 74 P C 0.683 177.968 177.300 -0.025 0.000 1.147 74 P CA 1.096 64.222 63.100 0.044 0.000 0.827 74 P CB 0.139 31.866 31.700 0.045 0.000 0.778 75 A N -0.100 122.676 122.820 -0.072 0.000 2.225 75 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 75 A C 1.841 179.326 177.584 -0.165 0.000 1.164 75 A CA 1.307 53.292 52.037 -0.086 0.000 0.710 75 A CB -0.887 18.072 19.000 -0.069 0.000 0.780 75 A HN 0.145 nan 8.150 nan 0.000 0.473 76 D N -1.721 118.473 120.400 -0.343 0.000 2.333 76 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 76 D C 0.158 176.113 176.300 -0.574 0.000 0.984 76 D CA 0.954 54.624 54.000 -0.549 0.000 0.873 76 D CB 0.034 40.327 40.800 -0.846 0.000 0.935 76 D HN 0.756 nan 8.370 nan 0.000 0.521 77 Y N 0.120 120.414 120.300 -0.010 0.000 2.675 77 Y HA 0.278 4.828 4.550 -0.000 0.000 0.248 77 Y C 1.391 177.286 175.900 -0.008 0.000 1.161 77 Y CA -0.340 57.755 58.100 -0.009 0.000 1.203 77 Y CB 0.341 38.795 38.460 -0.010 0.000 1.262 77 Y HN -0.196 nan 8.280 nan 0.000 0.544 78 E N 0.746 120.996 120.200 0.082 0.000 2.511 78 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 78 E C 0.550 177.173 176.600 0.038 0.000 1.066 78 E CA 0.456 56.889 56.400 0.055 0.000 0.871 78 E CB -0.095 29.619 29.700 0.024 0.000 0.863 78 E HN 0.655 nan 8.360 nan 0.000 0.520 79 N N 0.245 118.969 118.700 0.040 0.000 2.181 79 N HA -0.008 4.732 4.740 -0.000 0.000 0.207 79 N C -0.546 174.987 175.510 0.039 0.000 1.182 79 N CA -0.328 52.739 53.050 0.028 0.000 0.893 79 N CB 0.715 39.210 38.487 0.013 0.000 1.032 79 N HN -0.014 nan 8.380 nan 0.000 0.513 80 D N 1.466 121.905 120.400 0.065 0.000 2.423 80 D HA 0.070 4.710 4.640 -0.000 0.000 0.238 80 D C 0.297 176.621 176.300 0.040 0.000 1.142 80 D CA 0.779 54.819 54.000 0.067 0.000 0.884 80 D CB 0.713 41.582 40.800 0.114 0.000 1.199 80 D HN -0.016 nan 8.370 nan 0.000 0.438 81 Q N 0.000 119.817 119.800 0.028 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 0.016 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