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 1l0n_1_G DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPA 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 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.906 174.900 0.010 0.000 0.000 1 G CA 0.000 45.103 45.100 0.005 0.000 0.000 2 R N -1.177 119.327 120.500 0.006 0.000 2.707 2 R HA -0.208 4.132 4.340 0.000 0.000 0.241 2 R C 1.087 177.409 176.300 0.036 0.000 0.746 2 R CA 1.771 57.872 56.100 0.002 0.000 1.713 2 R CB -1.814 28.471 30.300 -0.025 0.000 1.214 2 R HN 1.157 nan 8.270 nan 0.000 0.559 3 Q N -1.617 118.221 119.800 0.064 0.000 0.666 3 Q HA -0.144 4.196 4.340 0.000 0.000 0.322 3 Q C -0.792 175.277 176.000 0.114 0.000 1.073 3 Q CA 1.600 57.487 55.803 0.141 0.000 0.400 3 Q CB -0.838 28.019 28.738 0.199 0.000 5.347 3 Q HN 0.300 nan 8.270 nan 0.000 0.362 4 F N -0.904 119.057 119.950 0.019 0.000 2.562 4 F HA 0.524 5.051 4.527 0.000 0.000 0.319 4 F C 0.749 176.502 175.800 -0.079 0.000 1.154 4 F CA 0.995 58.984 58.000 -0.019 0.000 0.931 4 F CB 2.125 41.111 39.000 -0.022 0.000 1.198 4 F HN 0.725 nan 8.300 nan 0.000 0.444 5 G N 2.231 111.048 108.800 0.029 0.000 2.231 5 G HA2 -0.250 3.710 3.960 0.000 0.000 0.206 5 G HA3 -0.250 3.710 3.960 0.000 0.000 0.206 5 G C 0.159 174.884 174.900 -0.292 0.000 0.996 5 G CA -0.109 44.911 45.100 -0.133 0.000 0.645 5 G HN 0.788 nan 8.290 nan 0.000 0.498 6 H N -0.211 118.858 119.070 -0.002 0.000 2.767 6 H HA 0.494 5.050 4.556 0.000 0.000 0.260 6 H C 2.127 177.424 175.328 -0.051 0.000 1.172 6 H CA -0.361 55.675 56.048 -0.020 0.000 1.048 6 H CB 0.426 30.181 29.762 -0.011 0.000 1.697 6 H HN 0.312 nan 8.280 nan 0.000 0.606 7 L N -0.665 120.557 121.223 -0.001 0.000 1.971 7 L HA 0.057 4.397 4.340 0.000 0.000 0.208 7 L C 1.130 177.979 176.870 -0.035 0.000 1.083 7 L CA 1.174 55.979 54.840 -0.059 0.000 0.753 7 L CB 0.087 42.047 42.059 -0.165 0.000 0.893 7 L HN 0.170 nan 8.230 nan 0.000 0.436 8 T N -2.054 112.475 114.554 -0.042 0.000 2.671 8 T HA 0.332 4.682 4.350 0.000 0.000 0.300 8 T C -1.422 173.261 174.700 -0.030 0.000 1.238 8 T CA -0.780 61.303 62.100 -0.030 0.000 1.020 8 T CB 1.660 70.505 68.868 -0.037 0.000 1.503 8 T HN 0.130 nan 8.240 nan 0.000 0.497 9 R N 1.819 122.303 120.500 -0.028 0.000 2.255 9 R HA 0.708 5.048 4.340 0.000 0.000 0.326 9 R C -1.629 174.643 176.300 -0.047 0.000 0.986 9 R CA -0.373 55.706 56.100 -0.035 0.000 0.847 9 R CB 0.516 30.799 30.300 -0.028 0.000 1.111 9 R HN 0.402 nan 8.270 nan 0.000 0.452 10 V N 5.209 125.085 119.914 -0.063 0.000 2.709 10 V HA 0.562 4.682 4.120 0.000 0.000 0.308 10 V C -0.386 175.628 176.094 -0.132 0.000 1.062 10 V CA -0.891 61.364 62.300 -0.074 0.000 0.901 10 V CB 2.117 33.907 31.823 -0.056 0.000 1.003 10 V HN 0.806 nan 8.190 nan 0.000 0.425 11 R N 2.886 123.278 120.500 -0.180 0.000 2.628 11 R HA 0.549 4.889 4.340 0.000 0.000 0.288 11 R C -0.907 175.171 176.300 -0.371 0.000 0.980 11 R CA -0.835 55.002 56.100 -0.439 0.000 0.891 11 R CB 1.401 31.300 30.300 -0.667 0.000 1.188 11 R HN 0.997 nan 8.270 nan 0.000 0.450 12 H N -0.330 118.732 119.070 -0.013 0.000 2.827 12 H HA -0.111 4.445 4.556 0.000 0.000 0.330 12 H C -1.100 174.219 175.328 -0.015 0.000 1.236 12 H CA 0.271 56.312 56.048 -0.012 0.000 1.165 12 H CB -1.705 28.054 29.762 -0.005 0.000 1.532 12 H HN 0.175 nan 8.280 nan 0.000 0.434 13 V N 2.613 122.550 119.914 0.038 0.000 2.524 13 V HA 0.365 4.485 4.120 0.000 0.000 0.297 13 V C 0.778 176.847 176.094 -0.042 0.000 1.035 13 V CA -0.630 61.677 62.300 0.012 0.000 0.867 13 V CB 2.245 34.066 31.823 -0.004 0.000 1.004 13 V HN 0.280 nan 8.190 nan 0.000 0.426 14 I N 3.201 123.728 120.570 -0.072 0.000 2.577 14 I HA 0.550 4.720 4.170 0.000 0.000 0.300 14 I C 0.223 176.165 176.117 -0.291 0.000 0.990 14 I CA -0.089 61.077 61.300 -0.222 0.000 1.283 14 I CB 1.811 39.632 38.000 -0.298 0.000 1.411 14 I HN 0.488 nan 8.210 nan 0.000 0.515 15 T N 4.288 118.610 114.554 -0.387 0.000 2.985 15 T HA 0.408 4.758 4.350 0.000 0.000 0.315 15 T C -0.885 173.636 174.700 -0.297 0.000 1.001 15 T CA -0.493 61.454 62.100 -0.256 0.000 1.016 15 T CB 0.232 69.037 68.868 -0.105 0.000 0.993 15 T HN 0.149 nan 8.240 nan 0.000 0.454 16 Y N 1.275 121.584 120.300 0.016 0.000 2.304 16 Y HA 0.627 5.177 4.550 0.000 0.000 0.328 16 Y C 1.067 176.976 175.900 0.015 0.000 1.123 16 Y CA -0.474 57.635 58.100 0.015 0.000 1.218 16 Y CB 1.126 39.595 38.460 0.015 0.000 1.207 16 Y HN 0.464 nan 8.280 nan 0.000 0.495 17 S N 2.315 118.100 115.700 0.140 0.000 2.667 17 S HA 0.738 5.208 4.470 0.000 0.000 0.292 17 S C -1.865 172.785 174.600 0.083 0.000 1.126 17 S CA -0.669 57.585 58.200 0.089 0.000 0.881 17 S CB 2.006 65.237 63.200 0.051 0.000 1.132 17 S HN 0.459 nan 8.310 nan 0.000 0.492 18 L N 1.453 122.714 121.223 0.063 0.000 2.422 18 L HA 0.653 4.993 4.340 0.000 0.000 0.264 18 L C -0.113 176.790 176.870 0.055 0.000 0.984 18 L CA -0.256 54.619 54.840 0.057 0.000 0.819 18 L CB 2.002 44.092 42.059 0.050 0.000 1.330 18 L HN 0.663 nan 8.230 nan 0.000 0.410 19 S N 4.959 120.698 115.700 0.066 0.000 2.560 19 S HA 0.272 4.742 4.470 0.000 0.000 0.284 19 S C -1.491 173.174 174.600 0.108 0.000 1.327 19 S CA -0.477 57.779 58.200 0.094 0.000 1.055 19 S CB 0.577 63.839 63.200 0.104 0.000 0.868 19 S HN 0.664 nan 8.310 nan 0.000 0.506 20 P HA -0.079 nan 4.420 nan 0.000 0.221 20 P C 0.630 177.918 177.300 -0.019 0.000 1.145 20 P CA 1.160 64.271 63.100 0.019 0.000 0.795 20 P CB -0.092 31.593 31.700 -0.024 0.000 0.775 21 F N 0.122 120.065 119.950 -0.012 0.000 2.797 21 F HA 0.139 4.666 4.527 0.000 0.000 0.302 21 F C 1.810 177.607 175.800 -0.005 0.000 1.130 21 F CA 0.594 58.589 58.000 -0.008 0.000 1.387 21 F CB -0.167 38.829 39.000 -0.006 0.000 1.107 21 F HN -0.071 nan 8.300 nan 0.000 0.577 22 E N -0.082 120.199 120.200 0.134 0.000 2.660 22 E HA 0.109 4.459 4.350 0.000 0.000 0.216 22 E C 0.111 176.735 176.600 0.040 0.000 0.986 22 E CA -0.064 56.385 56.400 0.081 0.000 1.037 22 E CB 0.501 30.246 29.700 0.075 0.000 1.041 22 E HN 0.465 nan 8.360 nan 0.000 0.480 23 Q N 0.353 120.162 119.800 0.015 0.000 2.553 23 Q HA 0.486 4.826 4.340 0.000 0.000 0.293 23 Q C -0.736 175.245 176.000 -0.032 0.000 1.038 23 Q CA -1.247 54.553 55.803 -0.005 0.000 0.777 23 Q CB 1.312 30.048 28.738 -0.003 0.000 1.487 23 Q HN -0.056 nan 8.270 nan 0.000 0.426 24 R N -0.279 120.203 120.500 -0.032 0.000 2.404 24 R HA 0.674 5.014 4.340 0.000 0.000 0.291 24 R C 0.135 176.374 176.300 -0.100 0.000 1.025 24 R CA -0.015 56.062 56.100 -0.039 0.000 0.991 24 R CB 1.100 31.402 30.300 0.004 0.000 1.053 24 R HN 0.752 nan 8.270 nan 0.000 0.479 25 A N 2.592 125.295 122.820 -0.196 0.000 2.067 25 A HA 0.096 4.416 4.320 0.000 0.000 0.217 25 A C 0.152 177.308 177.584 -0.715 0.000 1.156 25 A CA 0.387 52.130 52.037 -0.489 0.000 0.683 25 A CB -0.140 18.450 19.000 -0.684 0.000 0.808 25 A HN 0.656 nan 8.150 nan 0.000 0.455 26 F N -0.058 119.875 119.950 -0.030 0.000 2.584 26 F HA 0.349 4.876 4.527 0.000 0.000 0.328 26 F C -2.370 173.461 175.800 0.051 0.000 1.407 26 F CA -2.270 55.733 58.000 0.006 0.000 1.145 26 F CB 0.501 39.423 39.000 -0.129 0.000 1.440 26 F HN -0.010 nan 8.300 nan 0.000 0.580 27 P HA 0.001 nan 4.420 nan 0.000 0.300 27 P C -0.255 177.106 177.300 0.102 0.000 1.294 27 P CA -0.267 62.850 63.100 0.028 0.000 0.757 27 P CB 0.220 31.934 31.700 0.022 0.000 1.377 28 H N -1.888 117.260 119.070 0.130 0.000 5.586 28 H HA -0.166 4.390 4.556 0.000 0.000 0.132 28 H C 0.864 176.271 175.328 0.132 0.000 0.369 28 H CA 0.436 56.560 56.048 0.128 0.000 1.265 28 H CB -1.791 28.014 29.762 0.072 0.000 1.385 28 H HN 0.340 nan 8.280 nan 0.000 1.034 29 Y N 0.344 120.729 120.300 0.142 0.000 2.163 29 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 29 Y C 1.363 177.155 175.900 -0.180 0.000 1.136 29 Y CA 1.405 59.486 58.100 -0.030 0.000 1.147 29 Y CB -0.004 38.393 38.460 -0.105 0.000 0.987 29 Y HN 0.379 nan 8.280 nan 0.000 0.509 30 F N -1.071 118.969 119.950 0.151 0.000 2.317 30 F HA -0.071 4.456 4.527 0.000 0.000 0.293 30 F C 2.398 178.212 175.800 0.025 0.000 1.085 30 F CA 0.826 58.856 58.000 0.049 0.000 1.390 30 F CB -0.714 38.343 39.000 0.095 0.000 1.077 30 F HN -0.118 nan 8.300 nan 0.000 0.517 31 S N 1.028 116.877 115.700 0.248 0.000 2.436 31 S HA -0.221 4.249 4.470 0.000 0.000 0.215 31 S C 1.884 176.530 174.600 0.075 0.000 1.047 31 S CA 1.300 59.599 58.200 0.165 0.000 1.086 31 S CB -0.613 62.722 63.200 0.224 0.000 1.072 31 S HN 0.258 nan 8.310 nan 0.000 0.411 32 K N 1.093 121.534 120.400 0.068 0.000 2.097 32 K HA -0.008 4.312 4.320 0.000 0.000 0.205 32 K C 2.422 178.984 176.600 -0.063 0.000 1.050 32 K CA 0.874 57.146 56.287 -0.024 0.000 0.938 32 K CB -0.718 31.745 32.500 -0.061 0.000 0.718 32 K HN 0.443 nan 8.250 nan 0.000 0.442 33 G N 2.267 110.996 108.800 -0.118 0.000 2.587 33 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 33 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 33 G C 1.462 176.244 174.900 -0.197 0.000 1.240 33 G CA 0.996 45.940 45.100 -0.260 0.000 0.794 33 G HN 0.314 nan 8.290 nan 0.000 0.580 34 I N 1.824 122.303 120.570 -0.152 0.000 2.151 34 I HA -0.148 4.022 4.170 0.000 0.000 0.243 34 I C -0.112 175.974 176.117 -0.051 0.000 1.080 34 I CA 1.460 62.712 61.300 -0.081 0.000 1.339 34 I CB -0.514 37.477 38.000 -0.015 0.000 1.039 34 I HN 0.145 nan 8.210 nan 0.000 0.409 35 P HA -0.163 nan 4.420 nan 0.000 0.216 35 P C 1.163 178.439 177.300 -0.039 0.000 1.150 35 P CA 1.592 64.674 63.100 -0.030 0.000 0.843 35 P CB -0.296 31.387 31.700 -0.028 0.000 0.787 36 N N -0.577 118.091 118.700 -0.055 0.000 2.084 36 N HA -0.118 4.622 4.740 0.000 0.000 0.190 36 N C 1.822 177.302 175.510 -0.050 0.000 1.030 36 N CA 1.388 54.406 53.050 -0.054 0.000 0.849 36 N CB -1.002 37.445 38.487 -0.066 0.000 1.012 36 N HN 0.060 nan 8.380 nan 0.000 0.423 37 V N 0.982 120.858 119.914 -0.063 0.000 2.490 37 V HA -0.117 4.003 4.120 0.000 0.000 0.250 37 V C 2.056 178.130 176.094 -0.033 0.000 1.061 37 V CA 1.225 63.495 62.300 -0.051 0.000 1.064 37 V CB -0.480 31.306 31.823 -0.062 0.000 0.670 37 V HN 0.180 nan 8.190 nan 0.000 0.461 38 L N -0.212 120.993 121.223 -0.030 0.000 2.056 38 L HA -0.070 4.270 4.340 0.000 0.000 0.207 38 L C 3.016 179.875 176.870 -0.018 0.000 1.078 38 L CA 2.048 56.876 54.840 -0.020 0.000 0.749 38 L CB -0.743 41.307 42.059 -0.016 0.000 0.901 38 L HN 0.302 nan 8.230 nan 0.000 0.433 39 R N 0.578 121.065 120.500 -0.021 0.000 2.092 39 R HA -0.116 4.224 4.340 0.000 0.000 0.231 39 R C 2.403 178.695 176.300 -0.015 0.000 1.119 39 R CA 1.231 57.321 56.100 -0.017 0.000 0.970 39 R CB -0.020 30.268 30.300 -0.020 0.000 0.864 39 R HN 0.337 nan 8.270 nan 0.000 0.440 40 R N -0.514 119.975 120.500 -0.018 0.000 2.092 40 R HA -0.056 4.284 4.340 0.000 0.000 0.231 40 R C 2.268 178.561 176.300 -0.011 0.000 1.119 40 R CA 1.925 58.017 56.100 -0.015 0.000 0.970 40 R CB -0.328 29.961 30.300 -0.018 0.000 0.864 40 R HN 0.366 nan 8.270 nan 0.000 0.440 41 T N -0.089 114.458 114.554 -0.013 0.000 2.708 41 T HA -0.123 4.227 4.350 0.000 0.000 0.266 41 T C 1.866 176.563 174.700 -0.005 0.000 1.037 41 T CA 0.877 62.971 62.100 -0.010 0.000 1.146 41 T CB -0.266 68.594 68.868 -0.013 0.000 0.865 41 T HN 0.216 nan 8.240 nan 0.000 0.435 42 R N 1.446 121.942 120.500 -0.006 0.000 2.096 42 R HA -0.025 4.315 4.340 0.000 0.000 0.240 42 R C 2.935 179.235 176.300 -0.001 0.000 1.139 42 R CA 1.526 57.624 56.100 -0.004 0.000 0.952 42 R CB -0.751 29.546 30.300 -0.006 0.000 0.854 42 R HN 0.506 nan 8.270 nan 0.000 0.436 43 A N 0.388 123.207 122.820 -0.002 0.000 2.019 43 A HA -0.180 4.140 4.320 0.000 0.000 0.219 43 A C 2.377 179.964 177.584 0.005 0.000 1.164 43 A CA 1.594 53.631 52.037 0.000 0.000 0.644 43 A CB -0.588 18.411 19.000 -0.002 0.000 0.805 43 A HN 0.709 nan 8.150 nan 0.000 0.449 44 C N -1.638 117.666 119.300 0.007 0.000 2.935 44 C HA 0.369 4.829 4.460 0.000 0.000 0.308 44 C C 2.293 177.296 174.990 0.022 0.000 1.263 44 C CA 0.156 59.183 59.018 0.014 0.000 1.738 44 C CB -1.321 26.428 27.740 0.015 0.000 2.237 44 C HN 0.536 nan 8.230 nan 0.000 0.600 45 I N 2.360 122.940 120.570 0.017 0.000 2.087 45 I HA -0.257 3.913 4.170 0.000 0.000 0.240 45 I C 2.530 178.667 176.117 0.033 0.000 1.054 45 I CA 2.003 63.317 61.300 0.023 0.000 1.311 45 I CB -0.987 37.020 38.000 0.012 0.000 1.024 45 I HN 0.217 nan 8.210 nan 0.000 0.402 46 L N 0.139 121.376 121.223 0.023 0.000 2.450 46 L HA -0.174 4.166 4.340 0.000 0.000 0.225 46 L C 2.509 179.395 176.870 0.028 0.000 1.145 46 L CA 1.283 56.136 54.840 0.023 0.000 0.801 46 L CB -0.554 41.513 42.059 0.014 0.000 0.924 46 L HN 0.322 nan 8.230 nan 0.000 0.447 47 R N -2.295 118.226 120.500 0.034 0.000 2.257 47 R HA 0.085 4.425 4.340 0.000 0.000 0.195 47 R C 1.925 178.261 176.300 0.060 0.000 0.921 47 R CA 0.090 56.211 56.100 0.035 0.000 1.069 47 R CB 0.133 30.449 30.300 0.026 0.000 1.115 47 R HN 0.036 nan 8.270 nan 0.000 0.571 48 V N 0.967 120.934 119.914 0.087 0.000 2.326 48 V HA 0.011 4.131 4.120 0.000 0.000 0.238 48 V C 2.336 178.577 176.094 0.245 0.000 1.038 48 V CA 1.746 64.145 62.300 0.164 0.000 1.032 48 V CB -0.637 31.271 31.823 0.142 0.000 0.675 48 V HN 0.319 nan 8.190 nan 0.000 0.467 49 A N 1.217 124.137 122.820 0.167 0.000 1.881 49 A HA -0.232 4.088 4.320 0.000 0.000 0.219 49 A C 0.551 178.244 177.584 0.181 0.000 1.215 49 A CA 2.820 54.956 52.037 0.166 0.000 0.648 49 A CB -2.266 16.777 19.000 0.072 0.000 0.832 49 A HN 0.538 nan 8.150 nan 0.000 0.455 50 P HA -0.138 nan 4.420 nan 0.000 0.213 50 P C -1.352 175.997 177.300 0.081 0.000 1.170 50 P CA 2.244 65.391 63.100 0.078 0.000 0.902 50 P CB -1.104 30.621 31.700 0.042 0.000 0.789 51 P HA -0.199 nan 4.420 nan 0.000 0.218 51 P C 1.345 178.614 177.300 -0.053 0.000 1.154 51 P CA 1.446 64.502 63.100 -0.072 0.000 0.872 51 P CB -0.608 30.959 31.700 -0.221 0.000 0.790 52 F N -0.608 119.400 119.950 0.097 0.000 2.113 52 F HA -0.152 4.375 4.527 0.000 0.000 0.297 52 F C 2.411 178.357 175.800 0.243 0.000 1.103 52 F CA 1.489 59.587 58.000 0.163 0.000 1.248 52 F CB -1.582 37.486 39.000 0.113 0.000 0.999 52 F HN -0.202 nan 8.300 nan 0.000 0.475 53 V N -0.405 119.701 119.914 0.319 0.000 2.490 53 V HA -0.172 3.948 4.120 0.000 0.000 0.250 53 V C 2.247 178.481 176.094 0.234 0.000 1.061 53 V CA 1.655 64.088 62.300 0.223 0.000 1.064 53 V CB -1.224 30.628 31.823 0.050 0.000 0.670 53 V HN 0.222 nan 8.190 nan 0.000 0.461 54 A N 0.280 123.210 122.820 0.183 0.000 1.908 54 A HA -0.182 4.138 4.320 0.000 0.000 0.218 54 A C 2.143 179.850 177.584 0.204 0.000 1.181 54 A CA 2.160 54.283 52.037 0.144 0.000 0.627 54 A CB -0.955 18.097 19.000 0.087 0.000 0.818 54 A HN 0.889 nan 8.150 nan 0.000 0.445 55 F N -1.032 118.993 119.950 0.125 0.000 2.113 55 F HA -0.152 4.375 4.527 0.000 0.000 0.297 55 F C 2.123 178.068 175.800 0.242 0.000 1.103 55 F CA 1.849 59.941 58.000 0.152 0.000 1.248 55 F CB -0.579 38.496 39.000 0.126 0.000 0.999 55 F HN 0.332 nan 8.300 nan 0.000 0.475 56 Y N 1.436 121.733 120.300 -0.005 0.000 2.102 56 Y HA -0.312 4.238 4.550 0.000 0.000 0.280 56 Y C 1.955 177.802 175.900 -0.089 0.000 1.178 56 Y CA 2.371 60.392 58.100 -0.132 0.000 1.146 56 Y CB -0.777 37.721 38.460 0.063 0.000 0.968 56 Y HN 0.186 nan 8.280 nan 0.000 0.504 57 L N -1.384 120.019 121.223 0.302 0.000 2.027 57 L HA -0.203 4.137 4.340 0.000 0.000 0.206 57 L C 2.426 179.360 176.870 0.107 0.000 1.074 57 L CA 1.170 56.146 54.840 0.226 0.000 0.745 57 L CB -0.958 41.219 42.059 0.197 0.000 0.898 57 L HN 0.097 nan 8.230 nan 0.000 0.433 58 V N -0.573 119.370 119.914 0.048 0.000 2.392 58 V HA -0.353 3.767 4.120 0.000 0.000 0.249 58 V C 2.269 178.389 176.094 0.043 0.000 1.059 58 V CA 2.067 64.402 62.300 0.058 0.000 1.051 58 V CB -0.705 31.154 31.823 0.060 0.000 0.658 58 V HN 0.439 nan 8.190 nan 0.000 0.455 59 Y N 1.849 121.948 120.300 -0.335 0.000 2.114 59 Y HA -0.311 4.239 4.550 0.000 0.000 0.284 59 Y C 2.918 178.693 175.900 -0.209 0.000 1.143 59 Y CA 2.587 60.449 58.100 -0.396 0.000 1.135 59 Y CB -0.547 37.428 38.460 -0.808 0.000 0.980 59 Y HN 0.400 nan 8.280 nan 0.000 0.499 60 T N -2.266 112.248 114.554 -0.066 0.000 2.857 60 T HA -0.259 4.091 4.350 0.000 0.000 0.266 60 T C 1.666 176.316 174.700 -0.082 0.000 1.048 60 T CA 1.227 63.257 62.100 -0.116 0.000 1.139 60 T CB -1.123 67.722 68.868 -0.038 0.000 0.874 60 T HN 0.689 nan 8.240 nan 0.000 0.455 61 W N 2.223 123.453 121.300 -0.116 0.000 2.354 61 W HA 0.113 4.773 4.660 0.000 0.000 0.315 61 W C 2.514 178.975 176.519 -0.096 0.000 1.206 61 W CA 1.509 58.810 57.345 -0.074 0.000 1.290 61 W CB -0.754 28.683 29.460 -0.038 0.000 1.152 61 W HN 0.303 nan 8.180 nan 0.000 0.489 62 G N -0.516 108.373 108.800 0.149 0.000 2.469 62 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 62 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 62 G C 1.390 176.131 174.900 -0.265 0.000 1.136 62 G CA 1.752 46.842 45.100 -0.017 0.000 0.759 62 G HN 0.334 nan 8.290 nan 0.000 0.562 63 T N 0.190 114.545 114.554 -0.330 0.000 2.851 63 T HA -0.040 4.310 4.350 0.000 0.000 0.262 63 T C 2.419 177.008 174.700 -0.186 0.000 1.043 63 T CA 1.269 63.211 62.100 -0.264 0.000 1.140 63 T CB -0.148 68.484 68.868 -0.394 0.000 0.872 63 T HN 0.328 nan 8.240 nan 0.000 0.446 64 Q N 0.480 120.105 119.800 -0.291 0.000 2.030 64 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 64 Q C 2.413 178.210 176.000 -0.340 0.000 0.986 64 Q CA 1.770 57.402 55.803 -0.285 0.000 0.843 64 Q CB -0.147 28.416 28.738 -0.292 0.000 0.904 64 Q HN 0.446 nan 8.270 nan 0.000 0.420 65 E N 0.284 120.138 120.200 -0.577 0.000 2.085 65 E HA -0.219 4.131 4.350 0.000 0.000 0.194 65 E C 1.538 177.993 176.600 -0.241 0.000 0.994 65 E CA 1.265 57.355 56.400 -0.517 0.000 0.801 65 E CB -0.357 28.812 29.700 -0.885 0.000 0.743 65 E HN 0.336 nan 8.360 nan 0.000 0.453 66 F N 1.483 121.241 119.950 -0.320 0.000 2.046 66 F HA -0.178 4.349 4.527 0.000 0.000 0.297 66 F C 2.038 177.742 175.800 -0.160 0.000 1.123 66 F CA 2.296 60.176 58.000 -0.199 0.000 1.199 66 F CB -0.518 38.376 39.000 -0.178 0.000 0.972 66 F HN 0.065 nan 8.300 nan 0.000 0.474 67 E N -0.044 119.986 120.200 -0.283 0.000 2.077 67 E HA -0.240 4.110 4.350 0.000 0.000 0.193 67 E C 2.217 178.644 176.600 -0.288 0.000 0.989 67 E CA 1.273 57.459 56.400 -0.356 0.000 0.800 67 E CB -0.231 29.374 29.700 -0.158 0.000 0.746 67 E HN 0.387 nan 8.360 nan 0.000 0.452 68 K N 0.277 120.544 120.400 -0.223 0.000 2.288 68 K HA -0.039 4.281 4.320 0.000 0.000 0.201 68 K C 2.201 178.698 176.600 -0.172 0.000 1.048 68 K CA 0.505 56.686 56.287 -0.176 0.000 0.956 68 K CB 0.039 32.445 32.500 -0.156 0.000 0.746 68 K HN -0.057 nan 8.250 nan 0.000 0.461 69 S N 0.772 116.348 115.700 -0.206 0.000 2.436 69 S HA -0.014 4.456 4.470 0.000 0.000 0.228 69 S C 1.030 175.526 174.600 -0.173 0.000 1.014 69 S CA 0.879 58.979 58.200 -0.166 0.000 0.950 69 S CB 0.117 63.232 63.200 -0.141 0.000 0.784 69 S HN 0.185 nan 8.310 nan 0.000 0.504 70 K N 1.247 121.498 120.400 -0.248 0.000 2.790 70 K HA 0.200 4.520 4.320 0.000 0.000 0.229 70 K C 0.122 176.631 176.600 -0.152 0.000 1.040 70 K CA 0.143 56.301 56.287 -0.216 0.000 1.211 70 K CB 0.149 32.465 32.500 -0.306 0.000 1.002 70 K HN 0.282 nan 8.250 nan 0.000 0.479 71 R N 0.140 120.565 120.500 -0.124 0.000 2.855 71 R HA 0.499 4.839 4.340 0.000 0.000 0.266 71 R C -1.174 175.083 176.300 -0.072 0.000 1.034 71 R CA -1.051 54.994 56.100 -0.092 0.000 0.944 71 R CB 1.942 32.187 30.300 -0.092 0.000 1.219 71 R HN -0.105 nan 8.270 nan 0.000 0.474 72 K N 0.140 120.507 120.400 -0.055 0.000 2.636 72 K HA 0.130 4.450 4.320 0.000 0.000 0.268 72 K C -1.140 175.440 176.600 -0.034 0.000 0.958 72 K CA -0.469 55.792 56.287 -0.043 0.000 0.875 72 K CB 1.528 34.004 32.500 -0.039 0.000 1.382 72 K HN 0.605 nan 8.250 nan 0.000 0.405 73 N N 1.550 120.233 118.700 -0.028 0.000 1.971 73 N HA 0.314 5.054 4.740 0.000 0.000 0.231 73 N C -1.608 173.891 175.510 -0.019 0.000 1.062 73 N CA -0.098 52.939 53.050 -0.022 0.000 1.093 73 N CB -0.336 38.139 38.487 -0.020 0.000 1.429 73 N HN 0.480 nan 8.380 nan 0.000 0.556 74 P HA 0.319 nan 4.420 nan 0.000 0.277 74 P C -0.713 176.579 177.300 -0.012 0.000 1.276 74 P CA -0.067 63.025 63.100 -0.012 0.000 0.788 74 P CB 0.152 31.846 31.700 -0.010 0.000 1.114 75 A N 0.000 122.814 122.820 -0.010 0.000 2.254 75 A HA 0.000 4.320 4.320 0.000 0.000 0.244 75 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 75 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486