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 2r53_1_B DATA FIRST_RESID 26 DATA SEQUENCE KRLKAcRKHE LYVSFQDLGW QDWIIAPKGY AANYcDGEcS FPLNAHMNAT DATA SEQUENCE NHAIVQTLVH LMNPEYVPKP CcAPTKLNAI SVLYFDDNSN VILKKYRNMV DATA SEQUENCE VRAcGcH 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.594 176.600 -0.009 0.000 0.988 26 K CA 0.000 56.288 56.287 0.002 0.000 0.838 26 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 27 R N 1.608 122.100 120.500 -0.013 0.000 2.052 27 R HA 0.108 4.448 4.340 -0.000 0.000 0.224 27 R C 2.359 178.651 176.300 -0.012 0.000 1.165 27 R CA 1.740 57.829 56.100 -0.019 0.000 0.939 27 R CB -1.788 28.499 30.300 -0.022 0.000 0.834 27 R HN 0.200 nan 8.270 nan 0.000 0.435 28 L N -0.031 121.187 121.223 -0.009 0.000 1.933 28 L HA -0.042 4.298 4.340 -0.000 0.000 0.220 28 L C 2.469 179.341 176.870 0.003 0.000 1.078 28 L CA 2.644 57.480 54.840 -0.007 0.000 0.773 28 L CB -0.886 41.170 42.059 -0.004 0.000 0.890 28 L HN 0.331 nan 8.230 nan 0.000 0.434 29 K N 0.638 121.045 120.400 0.012 0.000 2.459 29 K HA 0.252 4.572 4.320 -0.000 0.000 0.193 29 K C 0.786 177.405 176.600 0.032 0.000 1.030 29 K CA 0.346 56.648 56.287 0.025 0.000 1.026 29 K CB -0.005 32.507 32.500 0.020 0.000 0.809 29 K HN 0.477 nan 8.250 nan 0.000 0.504 30 A N 0.926 123.759 122.820 0.022 0.000 2.406 30 A HA 0.015 4.335 4.320 -0.000 0.000 0.243 30 A C 0.089 177.694 177.584 0.035 0.000 1.082 30 A CA -0.300 51.748 52.037 0.019 0.000 0.786 30 A CB 0.110 19.114 19.000 0.006 0.000 1.029 30 A HN 0.506 nan 8.150 nan 0.000 0.495 31 c N 2.546 121.158 118.600 0.020 0.000 2.523 31 c HA 0.482 5.052 4.570 -0.000 0.000 0.406 31 c C 0.670 174.784 174.090 0.040 0.000 1.449 31 c CA 0.446 56.789 56.329 0.023 0.000 1.588 31 c CB -1.851 40.667 42.510 0.013 0.000 2.514 31 c HN 1.051 nan 8.230 nan 0.000 0.606 32 R N 3.615 124.149 120.500 0.056 0.000 2.774 32 R HA 0.367 4.707 4.340 -0.000 0.000 0.279 32 R C -1.690 174.665 176.300 0.091 0.000 1.022 32 R CA -0.993 55.148 56.100 0.069 0.000 0.855 32 R CB 0.589 30.926 30.300 0.061 0.000 1.279 32 R HN 0.662 nan 8.270 nan 0.000 0.485 33 K N 1.656 122.086 120.400 0.049 0.000 2.379 33 K HA 0.149 4.468 4.320 -0.000 0.000 0.284 33 K C -0.954 175.653 176.600 0.012 0.000 1.044 33 K CA -0.142 56.146 56.287 0.002 0.000 0.974 33 K CB 0.434 32.931 32.500 -0.006 0.000 0.962 33 K HN 0.573 nan 8.250 nan 0.000 0.474 34 H N 2.911 121.733 119.070 -0.412 0.000 2.472 34 H HA 0.126 4.682 4.556 -0.000 0.000 0.338 34 H C -0.509 174.636 175.328 -0.305 0.000 1.133 34 H CA -0.896 54.880 56.048 -0.454 0.000 1.216 34 H CB 1.539 30.782 29.762 -0.865 0.000 1.497 34 H HN 0.603 nan 8.280 nan 0.000 0.500 35 E N 2.069 122.246 120.200 -0.039 0.000 2.344 35 E HA 0.123 4.473 4.350 -0.000 0.000 0.270 35 E C -0.991 175.682 176.600 0.121 0.000 1.021 35 E CA -0.194 56.221 56.400 0.026 0.000 0.887 35 E CB 0.971 30.676 29.700 0.007 0.000 0.997 35 E HN 0.142 nan 8.360 nan 0.000 0.429 36 L N 5.269 126.560 121.223 0.114 0.000 2.596 36 L HA 0.229 4.569 4.340 -0.000 0.000 0.265 36 L C -1.889 174.972 176.870 -0.015 0.000 0.962 36 L CA -0.589 54.315 54.840 0.106 0.000 0.891 36 L CB 1.079 43.259 42.059 0.201 0.000 1.248 36 L HN 0.455 nan 8.230 nan 0.000 0.410 37 Y N 4.980 125.195 120.300 -0.142 0.000 2.320 37 Y HA 0.678 5.228 4.550 -0.000 0.000 0.334 37 Y C -1.155 174.557 175.900 -0.314 0.000 1.055 37 Y CA -0.501 57.458 58.100 -0.235 0.000 1.143 37 Y CB 1.633 39.996 38.460 -0.162 0.000 1.193 37 Y HN 0.470 nan 8.280 nan 0.000 0.477 38 V N 7.191 126.445 119.914 -1.099 0.000 2.448 38 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 38 V C -0.952 174.440 176.094 -1.170 0.000 1.025 38 V CA -0.086 61.654 62.300 -0.932 0.000 0.859 38 V CB 1.441 32.764 31.823 -0.834 0.000 0.988 38 V HN 0.930 nan 8.190 nan 0.000 0.431 39 S N 5.815 121.089 115.700 -0.711 0.000 2.451 39 S HA 0.494 4.964 4.470 -0.000 0.000 0.301 39 S C 0.400 174.710 174.600 -0.483 0.000 1.116 39 S CA -0.494 57.383 58.200 -0.537 0.000 1.093 39 S CB 1.194 64.331 63.200 -0.105 0.000 1.017 39 S HN 0.583 nan 8.310 nan 0.000 0.482 40 F N 1.884 121.700 119.950 -0.223 0.000 2.408 40 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 40 F C 2.580 178.219 175.800 -0.267 0.000 1.090 40 F CA 1.075 58.892 58.000 -0.306 0.000 1.427 40 F CB -0.575 38.322 39.000 -0.172 0.000 1.070 40 F HN 0.730 nan 8.300 nan 0.000 0.549 41 Q N 0.234 120.021 119.800 -0.023 0.000 2.123 41 Q HA -0.165 4.175 4.340 -0.000 0.000 0.199 41 Q C 1.591 177.550 176.000 -0.068 0.000 0.966 41 Q CA 1.506 57.298 55.803 -0.017 0.000 0.845 41 Q CB -0.017 28.726 28.738 0.008 0.000 0.907 41 Q HN 0.296 nan 8.270 nan 0.000 0.439 42 D N 0.103 120.426 120.400 -0.129 0.000 2.224 42 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 42 D C 1.740 177.921 176.300 -0.198 0.000 0.965 42 D CA 0.701 54.617 54.000 -0.141 0.000 0.852 42 D CB 0.212 40.917 40.800 -0.158 0.000 0.947 42 D HN 0.335 nan 8.370 nan 0.000 0.494 43 L N -0.385 120.631 121.223 -0.345 0.000 2.313 43 L HA 0.076 4.416 4.340 -0.000 0.000 0.214 43 L C 1.523 178.195 176.870 -0.330 0.000 1.119 43 L CA 0.719 55.235 54.840 -0.541 0.000 0.809 43 L CB -0.019 41.290 42.059 -1.250 0.000 0.933 43 L HN 0.120 nan 8.230 nan 0.000 0.449 44 G N -1.687 107.030 108.800 -0.138 0.000 2.134 44 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.209 44 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.209 44 G C -0.041 175.097 174.900 0.398 0.000 0.993 44 G CA -0.191 44.994 45.100 0.141 0.000 0.669 44 G HN 0.296 nan 8.290 nan 0.000 0.519 45 W N 1.343 122.596 121.300 -0.078 0.000 3.102 45 W HA 0.286 4.946 4.660 -0.000 0.000 0.401 45 W C 1.904 177.969 176.519 -0.757 0.000 1.070 45 W CA 0.155 57.175 57.345 -0.542 0.000 1.921 45 W CB -0.604 28.354 29.460 -0.838 0.000 1.118 45 W HN 0.584 nan 8.180 nan 0.000 0.647 46 Q N 1.105 120.850 119.800 -0.092 0.000 2.167 46 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 46 Q C 1.003 176.985 176.000 -0.031 0.000 0.970 46 Q CA 1.972 57.745 55.803 -0.050 0.000 0.855 46 Q CB -0.972 27.790 28.738 0.040 0.000 0.911 46 Q HN 0.339 nan 8.270 nan 0.000 0.438 47 D N 0.498 120.925 120.400 0.045 0.000 2.218 47 D HA -0.158 4.482 4.640 -0.000 0.000 0.204 47 D C 1.539 178.032 176.300 0.320 0.000 0.976 47 D CA 1.111 55.234 54.000 0.205 0.000 0.853 47 D CB -0.534 40.452 40.800 0.310 0.000 0.939 47 D HN 0.676 nan 8.370 nan 0.000 0.481 48 W N 0.303 121.715 121.300 0.186 0.000 2.871 48 W HA 0.425 5.085 4.660 -0.000 0.000 0.340 48 W C 0.273 176.952 176.519 0.267 0.000 1.058 48 W CA -0.788 56.709 57.345 0.254 0.000 1.633 48 W CB -0.063 29.519 29.460 0.203 0.000 1.067 48 W HN -0.242 nan 8.180 nan 0.000 0.554 49 I N 2.194 122.705 120.570 -0.098 0.000 2.312 49 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 49 I C 1.339 177.471 176.117 0.025 0.000 1.031 49 I CA -0.334 60.900 61.300 -0.109 0.000 1.293 49 I CB 1.472 39.186 38.000 -0.476 0.000 1.403 49 I HN -0.258 nan 8.210 nan 0.000 0.484 50 I N 5.620 126.215 120.570 0.042 0.000 2.206 50 I HA 0.027 4.197 4.170 -0.000 0.000 0.239 50 I C 1.000 177.145 176.117 0.045 0.000 1.078 50 I CA 0.761 62.074 61.300 0.023 0.000 1.367 50 I CB 0.029 37.957 38.000 -0.119 0.000 1.078 50 I HN 0.624 nan 8.210 nan 0.000 0.413 51 A N 0.504 123.349 122.820 0.043 0.000 2.547 51 A HA 0.628 4.948 4.320 -0.000 0.000 0.297 51 A C -2.664 174.991 177.584 0.118 0.000 1.056 51 A CA -1.067 51.022 52.037 0.087 0.000 0.688 51 A CB 1.041 20.076 19.000 0.059 0.000 1.282 51 A HN -0.113 nan 8.150 nan 0.000 0.400 52 P HA 0.367 nan 4.420 nan 0.000 0.293 52 P C -0.308 177.195 177.300 0.339 0.000 1.304 52 P CA -0.209 63.029 63.100 0.229 0.000 0.767 52 P CB 0.864 32.697 31.700 0.222 0.000 1.247 53 K N -1.043 119.518 120.400 0.268 0.000 2.404 53 K HA 0.385 4.705 4.320 -0.000 0.000 0.194 53 K C 0.999 177.680 176.600 0.136 0.000 1.023 53 K CA 0.161 56.613 56.287 0.275 0.000 1.094 53 K CB -0.145 32.459 32.500 0.173 0.000 0.841 53 K HN 0.780 nan 8.250 nan 0.000 0.523 54 G N 0.500 109.309 108.800 0.016 0.000 2.320 54 G HA2 0.392 4.352 3.960 -0.000 0.000 0.296 54 G HA3 0.392 4.352 3.960 -0.000 0.000 0.296 54 G C -2.063 172.734 174.900 -0.172 0.000 1.306 54 G CA -0.774 44.062 45.100 -0.440 0.000 0.836 54 G HN 0.048 nan 8.290 nan 0.000 0.517 55 Y N -2.925 116.878 120.300 -0.829 0.000 2.774 55 Y HA 0.781 5.331 4.550 -0.000 0.000 0.346 55 Y C -0.377 175.307 175.900 -0.360 0.000 1.222 55 Y CA -1.398 56.496 58.100 -0.344 0.000 1.088 55 Y CB 0.891 39.250 38.460 -0.168 0.000 1.354 55 Y HN 1.612 nan 8.280 nan 0.000 0.455 56 A N 1.167 123.956 122.820 -0.053 0.000 2.415 56 A HA 0.684 5.003 4.320 -0.000 0.000 0.309 56 A C 0.730 178.221 177.584 -0.155 0.000 1.356 56 A CA 0.117 52.112 52.037 -0.071 0.000 0.998 56 A CB -0.440 18.615 19.000 0.092 0.000 1.145 56 A HN 1.496 nan 8.150 nan 0.000 0.545 57 A N 3.360 125.940 122.820 -0.400 0.000 1.887 57 A HA 0.290 4.610 4.320 -0.000 0.000 0.212 57 A C 0.993 178.559 177.584 -0.030 0.000 1.198 57 A CA 0.811 52.705 52.037 -0.238 0.000 0.628 57 A CB -0.430 18.315 19.000 -0.424 0.000 0.847 57 A HN 0.882 nan 8.150 nan 0.000 0.449 58 N N -2.662 116.037 118.700 -0.002 0.000 6.841 58 N HA -0.157 4.583 4.740 -0.000 0.000 0.420 58 N C -0.545 175.096 175.510 0.218 0.000 0.944 58 N CA 1.696 54.806 53.050 0.101 0.000 1.444 58 N CB -0.933 37.578 38.487 0.040 0.000 0.807 58 N HN 1.132 nan 8.380 nan 0.000 0.332 59 Y N -3.794 116.501 120.300 -0.008 0.000 2.774 59 Y HA 0.637 5.187 4.550 -0.000 0.000 0.346 59 Y C -1.245 174.632 175.900 -0.038 0.000 1.222 59 Y CA -1.275 56.805 58.100 -0.033 0.000 1.088 59 Y CB 0.454 38.876 38.460 -0.064 0.000 1.354 59 Y HN 0.722 nan 8.280 nan 0.000 0.455 60 c N 2.021 120.616 118.600 -0.008 0.000 2.358 60 c HA 0.827 5.397 4.570 -0.000 0.000 0.342 60 c C -0.686 173.316 174.090 -0.146 0.000 1.234 60 c CA 0.161 56.419 56.329 -0.118 0.000 1.969 60 c CB 0.596 43.092 42.510 -0.023 0.000 2.346 60 c HN 0.767 nan 8.230 nan 0.000 0.525 61 D N -0.510 119.713 120.400 -0.295 0.000 2.685 61 D HA 0.611 5.251 4.640 -0.000 0.000 0.236 61 D C -0.479 175.721 176.300 -0.167 0.000 1.233 61 D CA 0.933 54.769 54.000 -0.275 0.000 0.760 61 D CB 1.819 42.344 40.800 -0.458 0.000 1.410 61 D HN 1.184 nan 8.370 nan 0.000 0.439 62 G N 1.045 109.805 108.800 -0.067 0.000 2.340 62 G HA2 0.317 4.277 3.960 -0.000 0.000 0.527 62 G HA3 0.317 4.277 3.960 -0.000 0.000 0.527 62 G C -1.103 173.791 174.900 -0.010 0.000 1.381 62 G CA -0.341 44.759 45.100 -0.000 0.000 1.001 62 G HN 0.653 nan 8.290 nan 0.000 0.626 63 E N -1.458 118.739 120.200 -0.005 0.000 2.373 63 E HA 0.481 4.831 4.350 -0.000 0.000 0.267 63 E C -0.326 176.250 176.600 -0.040 0.000 1.032 63 E CA -0.537 55.849 56.400 -0.024 0.000 0.889 63 E CB 1.316 31.007 29.700 -0.015 0.000 0.984 63 E HN 0.483 nan 8.360 nan 0.000 0.425 64 c N 3.796 122.354 118.600 -0.072 0.000 2.566 64 c HA 0.459 5.029 4.570 -0.000 0.000 0.300 64 c C -0.433 173.554 174.090 -0.171 0.000 1.147 64 c CA -0.226 56.042 56.329 -0.101 0.000 1.644 64 c CB -1.554 40.901 42.510 -0.093 0.000 1.691 64 c HN 0.697 nan 8.230 nan 0.000 0.440 65 S N 0.746 116.347 115.700 -0.167 0.000 2.651 65 S HA 0.792 5.262 4.470 -0.000 0.000 0.279 65 S C -0.766 173.715 174.600 -0.199 0.000 1.148 65 S CA -0.620 57.429 58.200 -0.252 0.000 0.837 65 S CB 0.691 63.828 63.200 -0.105 0.000 1.138 65 S HN 0.195 nan 8.310 nan 0.000 0.478 66 F N 2.714 122.675 119.950 0.019 0.000 2.563 66 F HA 0.378 4.905 4.527 -0.000 0.000 0.363 66 F C -1.256 174.547 175.800 0.006 0.000 1.123 66 F CA -1.325 56.681 58.000 0.009 0.000 1.307 66 F CB -0.334 38.673 39.000 0.011 0.000 1.115 66 F HN 0.419 nan 8.300 nan 0.000 0.592 67 P HA 0.267 nan 4.420 nan 0.000 0.282 67 P C -1.053 176.335 177.300 0.145 0.000 1.249 67 P CA -0.375 62.849 63.100 0.206 0.000 0.806 67 P CB 1.264 33.022 31.700 0.097 0.000 0.984 68 L N 2.620 123.953 121.223 0.184 0.000 2.270 68 L HA 0.255 4.595 4.340 -0.000 0.000 0.286 68 L C 0.956 177.856 176.870 0.050 0.000 1.059 68 L CA -0.707 54.188 54.840 0.092 0.000 0.839 68 L CB -0.077 42.052 42.059 0.116 0.000 1.221 68 L HN 0.448 nan 8.230 nan 0.000 0.431 69 N N 1.940 120.644 118.700 0.008 0.000 2.356 69 N HA -0.019 4.721 4.740 -0.000 0.000 0.252 69 N C 1.064 176.569 175.510 -0.008 0.000 1.241 69 N CA 0.634 53.659 53.050 -0.041 0.000 0.861 69 N CB 1.296 39.729 38.487 -0.090 0.000 1.075 69 N HN 0.678 nan 8.380 nan 0.000 0.461 70 A N 3.255 126.071 122.820 -0.007 0.000 2.067 70 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 70 A C 1.593 179.278 177.584 0.168 0.000 1.158 70 A CA 1.240 53.321 52.037 0.074 0.000 0.661 70 A CB -0.796 18.258 19.000 0.091 0.000 0.801 70 A HN 0.942 nan 8.150 nan 0.000 0.452 71 H N -0.011 119.064 119.070 0.008 0.000 2.421 71 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 71 H C 2.070 177.400 175.328 0.004 0.000 1.087 71 H CA 1.425 57.477 56.048 0.007 0.000 1.330 71 H CB -0.189 29.578 29.762 0.008 0.000 1.388 71 H HN 0.709 nan 8.280 nan 0.000 0.526 72 M N -0.265 119.410 119.600 0.125 0.000 2.619 72 M HA 0.074 4.554 4.480 -0.000 0.000 0.251 72 M C -0.181 176.125 176.300 0.010 0.000 1.106 72 M CA 0.446 55.780 55.300 0.056 0.000 1.086 72 M CB 0.191 32.809 32.600 0.029 0.000 1.465 72 M HN -0.033 nan 8.290 nan 0.000 0.506 73 N N 2.169 120.884 118.700 0.025 0.000 2.669 73 N HA -0.134 4.606 4.740 -0.000 0.000 0.266 73 N C -0.326 175.156 175.510 -0.047 0.000 1.024 73 N CA 0.959 54.010 53.050 0.002 0.000 0.766 73 N CB -0.919 37.571 38.487 0.006 0.000 0.898 73 N HN 0.696 nan 8.380 nan 0.000 0.548 74 A N 0.672 123.465 122.820 -0.045 0.000 2.445 74 A HA 0.395 4.715 4.320 -0.000 0.000 0.242 74 A C 1.268 178.830 177.584 -0.037 0.000 1.075 74 A CA 0.372 52.363 52.037 -0.076 0.000 0.777 74 A CB 0.350 19.329 19.000 -0.036 0.000 1.013 74 A HN 0.494 nan 8.150 nan 0.000 0.493 75 T N 0.046 114.575 114.554 -0.041 0.000 2.788 75 T HA 0.189 4.539 4.350 -0.000 0.000 0.280 75 T C 0.972 175.701 174.700 0.047 0.000 0.984 75 T CA 0.189 62.296 62.100 0.012 0.000 0.972 75 T CB 0.324 69.210 68.868 0.030 0.000 1.039 75 T HN 0.633 nan 8.240 nan 0.000 0.530 76 N N -0.373 118.363 118.700 0.060 0.000 2.104 76 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 76 N C 1.947 177.498 175.510 0.069 0.000 1.024 76 N CA 0.944 54.030 53.050 0.060 0.000 0.853 76 N CB -0.330 38.189 38.487 0.055 0.000 1.008 76 N HN 0.651 nan 8.380 nan 0.000 0.424 77 H N 1.029 120.113 119.070 0.023 0.000 2.353 77 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 77 H C 1.901 177.243 175.328 0.024 0.000 1.090 77 H CA 1.727 57.791 56.048 0.026 0.000 1.327 77 H CB -0.030 29.748 29.762 0.026 0.000 1.383 77 H HN 0.259 nan 8.280 nan 0.000 0.508 78 A N 0.964 123.875 122.820 0.153 0.000 1.930 78 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 78 A C 2.793 180.381 177.584 0.006 0.000 1.175 78 A CA 1.233 53.318 52.037 0.081 0.000 0.627 78 A CB -0.681 18.340 19.000 0.035 0.000 0.815 78 A HN 0.435 nan 8.150 nan 0.000 0.443 79 I N -0.522 120.072 120.570 0.039 0.000 2.179 79 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 79 I C 2.324 178.504 176.117 0.104 0.000 1.088 79 I CA 1.097 62.466 61.300 0.115 0.000 1.357 79 I CB -0.315 37.771 38.000 0.143 0.000 1.051 79 I HN 0.148 nan 8.210 nan 0.000 0.409 80 V N 0.374 120.291 119.914 0.005 0.000 2.343 80 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 80 V C 2.461 178.522 176.094 -0.054 0.000 1.051 80 V CA 2.015 64.294 62.300 -0.034 0.000 1.036 80 V CB -0.702 31.047 31.823 -0.124 0.000 0.654 80 V HN 0.503 nan 8.190 nan 0.000 0.451 81 Q N -0.303 119.419 119.800 -0.130 0.000 2.084 81 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 81 Q C 2.259 178.258 176.000 -0.001 0.000 0.978 81 Q CA 2.173 57.935 55.803 -0.069 0.000 0.844 81 Q CB -0.157 28.557 28.738 -0.040 0.000 0.898 81 Q HN 0.668 nan 8.270 nan 0.000 0.426 82 T N 1.295 115.816 114.554 -0.056 0.000 2.788 82 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 82 T C 1.633 176.334 174.700 0.001 0.000 1.044 82 T CA 1.147 63.151 62.100 -0.159 0.000 1.139 82 T CB -0.181 68.364 68.868 -0.538 0.000 0.867 82 T HN 0.211 nan 8.240 nan 0.000 0.454 83 L N 1.046 122.371 121.223 0.170 0.000 2.044 83 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 83 L C 2.415 179.376 176.870 0.152 0.000 1.075 83 L CA 1.348 56.359 54.840 0.285 0.000 0.747 83 L CB -0.645 41.573 42.059 0.265 0.000 0.903 83 L HN 0.040 nan 8.230 nan 0.000 0.435 84 V N -0.499 119.476 119.914 0.102 0.000 2.490 84 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 84 V C 2.521 178.670 176.094 0.093 0.000 1.061 84 V CA 1.863 64.208 62.300 0.074 0.000 1.064 84 V CB -0.966 30.887 31.823 0.050 0.000 0.670 84 V HN 0.707 nan 8.190 nan 0.000 0.461 85 H N -0.283 118.804 119.070 0.029 0.000 2.423 85 H HA -0.072 4.484 4.556 -0.000 0.000 0.297 85 H C 2.011 177.363 175.328 0.040 0.000 1.075 85 H CA 1.588 57.653 56.048 0.028 0.000 1.342 85 H CB -0.099 29.660 29.762 -0.005 0.000 1.395 85 H HN 0.347 nan 8.280 nan 0.000 0.530 86 L N -0.631 120.583 121.223 -0.016 0.000 2.093 86 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 86 L C 2.351 179.189 176.870 -0.054 0.000 1.085 86 L CA 1.379 56.194 54.840 -0.042 0.000 0.755 86 L CB -0.243 41.872 42.059 0.094 0.000 0.904 86 L HN 0.414 nan 8.230 nan 0.000 0.435 87 M N -0.957 118.636 119.600 -0.012 0.000 2.160 87 M HA -0.115 4.364 4.480 -0.000 0.000 0.264 87 M C 0.382 176.677 176.300 -0.008 0.000 1.073 87 M CA 1.550 56.847 55.300 -0.005 0.000 1.142 87 M CB -0.038 32.568 32.600 0.010 0.000 1.358 87 M HN 0.217 nan 8.290 nan 0.000 0.422 88 N N -0.125 118.576 118.700 0.002 0.000 2.818 88 N HA 0.174 4.914 4.740 -0.000 0.000 0.301 88 N C -2.264 173.280 175.510 0.057 0.000 1.821 88 N CA -1.196 51.903 53.050 0.082 0.000 0.930 88 N CB 0.731 39.286 38.487 0.113 0.000 1.263 88 N HN -0.053 nan 8.380 nan 0.000 0.487 89 P HA -0.228 nan 4.420 nan 0.000 0.218 89 P C 0.940 178.191 177.300 -0.082 0.000 1.146 89 P CA 1.261 64.196 63.100 -0.276 0.000 0.820 89 P CB 0.322 31.879 31.700 -0.239 0.000 0.778 90 E N -2.436 117.740 120.200 -0.039 0.000 2.474 90 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 90 E C 0.524 176.840 176.600 -0.473 0.000 1.041 90 E CA 0.290 56.531 56.400 -0.264 0.000 0.874 90 E CB 0.104 29.548 29.700 -0.426 0.000 0.914 90 E HN 0.311 nan 8.360 nan 0.000 0.498 91 Y N -1.156 119.157 120.300 0.021 0.000 2.453 91 Y HA 0.279 4.829 4.550 -0.000 0.000 0.247 91 Y C -0.197 175.735 175.900 0.053 0.000 1.124 91 Y CA -0.266 57.853 58.100 0.031 0.000 1.243 91 Y CB 1.479 39.950 38.460 0.019 0.000 1.213 91 Y HN -0.215 nan 8.280 nan 0.000 0.523 92 V N 3.176 123.211 119.914 0.202 0.000 2.612 92 V HA 0.354 4.474 4.120 -0.000 0.000 0.301 92 V C -2.483 173.771 176.094 0.265 0.000 1.059 92 V CA -2.009 60.405 62.300 0.190 0.000 0.886 92 V CB 2.626 34.554 31.823 0.175 0.000 1.007 92 V HN -0.155 nan 8.190 nan 0.000 0.426 93 P HA 0.331 nan 4.420 nan 0.000 0.276 93 P C -0.807 176.383 177.300 -0.182 0.000 1.252 93 P CA -0.562 62.552 63.100 0.022 0.000 0.802 93 P CB 1.160 32.857 31.700 -0.005 0.000 1.035 94 K N 1.304 121.393 120.400 -0.519 0.000 2.219 94 K HA 0.310 4.630 4.320 -0.000 0.000 0.258 94 K C -2.035 174.441 176.600 -0.206 0.000 1.008 94 K CA -1.406 54.565 56.287 -0.526 0.000 0.928 94 K CB -0.795 31.369 32.500 -0.561 0.000 0.983 94 K HN 0.368 nan 8.250 nan 0.000 0.484 95 P HA -0.045 nan 4.420 nan 0.000 0.271 95 P C -0.529 176.749 177.300 -0.037 0.000 1.244 95 P CA -0.519 62.557 63.100 -0.040 0.000 0.793 95 P CB 0.407 32.094 31.700 -0.022 0.000 0.984 96 C N 0.408 119.715 119.300 0.013 0.000 2.411 96 C HA 0.550 5.010 4.460 -0.000 0.000 0.330 96 C C 0.314 175.336 174.990 0.054 0.000 1.224 96 C CA -0.941 58.082 59.018 0.008 0.000 1.770 96 C CB 0.384 28.121 27.740 -0.005 0.000 2.297 96 C HN 0.711 nan 8.230 nan 0.000 0.507 97 c N 5.077 123.695 118.600 0.029 0.000 2.540 97 c HA 0.660 5.230 4.570 -0.000 0.000 0.377 97 c C 0.775 174.880 174.090 0.026 0.000 1.274 97 c CA 0.917 57.278 56.329 0.053 0.000 1.718 97 c CB -2.005 40.510 42.510 0.009 0.000 2.391 97 c HN 1.257 nan 8.230 nan 0.000 0.565 98 A N 7.308 130.147 122.820 0.032 0.000 2.485 98 A HA 0.910 5.230 4.320 -0.000 0.000 0.292 98 A C -2.932 174.584 177.584 -0.112 0.000 1.147 98 A CA -1.476 50.477 52.037 -0.140 0.000 0.750 98 A CB 1.162 19.933 19.000 -0.383 0.000 1.331 98 A HN 0.580 nan 8.150 nan 0.000 0.419 99 P HA 0.150 nan 4.420 nan 0.000 0.268 99 P C 0.660 177.967 177.300 0.012 0.000 1.204 99 P CA 0.502 63.587 63.100 -0.026 0.000 0.768 99 P CB 0.783 32.470 31.700 -0.021 0.000 0.842 100 T N -0.178 114.444 114.554 0.113 0.000 2.990 100 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 100 T C 0.370 175.125 174.700 0.091 0.000 1.041 100 T CA 0.190 62.390 62.100 0.168 0.000 1.010 100 T CB 0.235 69.203 68.868 0.167 0.000 1.003 100 T HN 0.251 nan 8.240 nan 0.000 0.499 101 K N 0.516 120.954 120.400 0.064 0.000 2.571 101 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 101 K C -2.212 174.415 176.600 0.045 0.000 0.956 101 K CA -0.684 55.632 56.287 0.049 0.000 0.822 101 K CB 1.590 34.117 32.500 0.044 0.000 1.286 101 K HN 0.040 nan 8.250 nan 0.000 0.439 102 L N 1.757 123.007 121.223 0.044 0.000 2.333 102 L HA 0.539 4.879 4.340 -0.000 0.000 0.263 102 L C -0.530 176.372 176.870 0.053 0.000 1.014 102 L CA -0.670 54.200 54.840 0.051 0.000 0.820 102 L CB 2.097 44.187 42.059 0.052 0.000 1.352 102 L HN 0.534 nan 8.230 nan 0.000 0.421 103 N N -0.125 118.613 118.700 0.063 0.000 2.321 103 N HA 0.749 5.489 4.740 -0.000 0.000 0.299 103 N C -0.793 174.756 175.510 0.066 0.000 1.048 103 N CA -0.711 52.375 53.050 0.060 0.000 0.836 103 N CB 2.083 40.607 38.487 0.062 0.000 1.269 103 N HN 0.794 nan 8.380 nan 0.000 0.486 104 A N 1.888 124.741 122.820 0.054 0.000 2.327 104 A HA 0.660 4.980 4.320 -0.000 0.000 0.255 104 A C 0.013 177.623 177.584 0.044 0.000 1.099 104 A CA -0.106 51.964 52.037 0.055 0.000 0.801 104 A CB 0.029 19.055 19.000 0.043 0.000 1.062 104 A HN 0.766 nan 8.150 nan 0.000 0.496 105 I N -3.378 117.215 120.570 0.039 0.000 3.004 105 I HA 0.655 4.825 4.170 -0.000 0.000 0.305 105 I C -0.666 175.468 176.117 0.029 0.000 1.312 105 I CA -0.546 60.760 61.300 0.009 0.000 0.992 105 I CB 2.144 40.090 38.000 -0.090 0.000 1.282 105 I HN 0.348 nan 8.210 nan 0.000 0.449 106 S N 2.444 118.156 115.700 0.020 0.000 2.472 106 S HA 0.804 5.274 4.470 -0.000 0.000 0.303 106 S C -0.620 174.015 174.600 0.058 0.000 1.099 106 S CA -0.576 57.635 58.200 0.019 0.000 1.077 106 S CB 1.932 65.133 63.200 0.002 0.000 1.031 106 S HN 0.461 nan 8.310 nan 0.000 0.487 107 V N 3.552 123.512 119.914 0.077 0.000 2.656 107 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 107 V C -0.977 175.204 176.094 0.146 0.000 1.051 107 V CA -0.792 61.582 62.300 0.124 0.000 0.893 107 V CB 1.788 33.719 31.823 0.180 0.000 0.999 107 V HN 0.701 nan 8.190 nan 0.000 0.426 108 L N 6.543 127.830 121.223 0.108 0.000 2.305 108 L HA 0.800 5.140 4.340 -0.000 0.000 0.284 108 L C -0.967 175.945 176.870 0.071 0.000 1.013 108 L CA 0.003 54.861 54.840 0.031 0.000 0.819 108 L CB 1.010 43.038 42.059 -0.052 0.000 1.227 108 L HN 0.718 nan 8.230 nan 0.000 0.417 109 Y N 2.380 122.603 120.300 -0.128 0.000 2.670 109 Y HA 0.622 5.172 4.550 -0.000 0.000 0.334 109 Y C -1.744 174.093 175.900 -0.104 0.000 1.185 109 Y CA -2.117 55.932 58.100 -0.085 0.000 1.053 109 Y CB 0.637 39.155 38.460 0.096 0.000 1.298 109 Y HN 0.353 nan 8.280 nan 0.000 0.459 110 F N 3.078 123.110 119.950 0.136 0.000 2.411 110 F HA 0.288 4.815 4.527 -0.000 0.000 0.350 110 F C 0.480 176.348 175.800 0.114 0.000 1.114 110 F CA -0.444 57.580 58.000 0.039 0.000 1.135 110 F CB 0.788 39.861 39.000 0.121 0.000 1.120 110 F HN 0.697 nan 8.300 nan 0.000 0.495 111 D N 1.192 121.678 120.400 0.143 0.000 2.398 111 D HA -0.015 4.625 4.640 -0.000 0.000 0.264 111 D C 0.554 176.895 176.300 0.068 0.000 1.263 111 D CA -0.301 53.778 54.000 0.131 0.000 1.037 111 D CB 0.455 41.281 40.800 0.042 0.000 1.101 111 D HN 0.409 nan 8.370 nan 0.000 0.551 112 D N -1.283 119.106 120.400 -0.018 0.000 2.348 112 D HA -0.083 4.557 4.640 -0.000 0.000 0.216 112 D C 0.247 176.525 176.300 -0.036 0.000 0.970 112 D CA 0.788 54.751 54.000 -0.061 0.000 0.889 112 D CB -0.276 40.464 40.800 -0.100 0.000 0.912 112 D HN 0.385 nan 8.370 nan 0.000 0.524 113 N N -0.353 118.339 118.700 -0.013 0.000 2.251 113 N HA 0.051 4.791 4.740 -0.000 0.000 0.217 113 N C -0.050 175.463 175.510 0.005 0.000 1.124 113 N CA -0.057 52.986 53.050 -0.012 0.000 0.843 113 N CB 0.910 39.390 38.487 -0.012 0.000 1.024 113 N HN -0.261 nan 8.380 nan 0.000 0.501 114 S N -0.457 115.259 115.700 0.027 0.000 3.382 114 S HA -0.172 4.298 4.470 -0.000 0.000 0.293 114 S C -0.129 174.589 174.600 0.196 0.000 1.262 114 S CA 0.285 58.521 58.200 0.060 0.000 0.969 114 S CB -1.411 61.757 63.200 -0.053 0.000 1.136 114 S HN 0.517 nan 8.310 nan 0.000 0.635 115 N N 1.032 119.807 118.700 0.125 0.000 2.530 115 N HA 0.329 5.069 4.740 -0.000 0.000 0.277 115 N C -0.056 175.468 175.510 0.023 0.000 1.168 115 N CA -0.090 52.998 53.050 0.062 0.000 0.979 115 N CB 0.958 39.437 38.487 -0.014 0.000 1.141 115 N HN 0.130 nan 8.380 nan 0.000 0.459 116 V N 3.573 123.442 119.914 -0.074 0.000 2.364 116 V HA 0.402 4.522 4.120 -0.000 0.000 0.272 116 V C 0.489 176.395 176.094 -0.313 0.000 1.036 116 V CA -0.452 61.672 62.300 -0.294 0.000 0.880 116 V CB 0.168 31.821 31.823 -0.284 0.000 0.991 116 V HN 0.436 nan 8.190 nan 0.000 0.460 117 I N 5.492 125.762 120.570 -0.499 0.000 2.530 117 I HA 0.492 4.662 4.170 -0.000 0.000 0.297 117 I C -0.835 175.076 176.117 -0.342 0.000 1.011 117 I CA -0.899 60.135 61.300 -0.444 0.000 1.107 117 I CB 2.169 39.824 38.000 -0.576 0.000 1.285 117 I HN 0.394 nan 8.210 nan 0.000 0.436 118 L N 6.457 127.578 121.223 -0.171 0.000 2.298 118 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 118 L C -0.714 176.118 176.870 -0.064 0.000 1.013 118 L CA -0.086 54.704 54.840 -0.083 0.000 0.824 118 L CB 0.929 42.942 42.059 -0.077 0.000 1.221 118 L HN 0.524 nan 8.230 nan 0.000 0.418 119 K N 4.080 124.454 120.400 -0.043 0.000 2.324 119 K HA 0.411 4.731 4.320 -0.000 0.000 0.253 119 K C -1.094 175.317 176.600 -0.315 0.000 0.932 119 K CA -0.826 55.340 56.287 -0.200 0.000 0.799 119 K CB 1.511 33.845 32.500 -0.276 0.000 1.154 119 K HN 0.566 nan 8.250 nan 0.000 0.425 120 K N 3.974 124.196 120.400 -0.297 0.000 2.264 120 K HA 0.169 4.489 4.320 -0.000 0.000 0.277 120 K C -1.460 174.983 176.600 -0.261 0.000 1.067 120 K CA -0.444 55.721 56.287 -0.202 0.000 0.900 120 K CB 0.447 32.888 32.500 -0.099 0.000 1.124 120 K HN 0.441 nan 8.250 nan 0.000 0.469 121 Y N 4.636 124.929 120.300 -0.011 0.000 2.385 121 Y HA 0.225 4.775 4.550 -0.000 0.000 0.341 121 Y C 0.439 176.335 175.900 -0.007 0.000 0.965 121 Y CA -0.677 57.416 58.100 -0.011 0.000 1.180 121 Y CB 0.878 39.325 38.460 -0.022 0.000 1.139 121 Y HN 0.497 nan 8.280 nan 0.000 0.502 122 R N 1.574 122.164 120.500 0.151 0.000 2.583 122 R HA 0.363 4.703 4.340 -0.000 0.000 0.268 122 R C -0.293 176.068 176.300 0.102 0.000 1.101 122 R CA -0.782 55.377 56.100 0.097 0.000 1.180 122 R CB 0.346 30.684 30.300 0.064 0.000 1.128 122 R HN 0.634 nan 8.270 nan 0.000 0.568 123 N N 0.143 118.889 118.700 0.078 0.000 2.714 123 N HA -0.156 4.584 4.740 -0.000 0.000 0.253 123 N C -0.166 175.397 175.510 0.088 0.000 1.024 123 N CA 0.960 54.053 53.050 0.072 0.000 0.726 123 N CB -0.453 38.069 38.487 0.058 0.000 0.908 123 N HN 0.671 nan 8.380 nan 0.000 0.542 124 M N -1.447 118.216 119.600 0.105 0.000 2.538 124 M HA 0.163 4.643 4.480 -0.000 0.000 0.259 124 M C 0.332 176.768 176.300 0.227 0.000 1.217 124 M CA 0.581 55.972 55.300 0.151 0.000 1.131 124 M CB 0.673 33.322 32.600 0.081 0.000 1.382 124 M HN -0.079 nan 8.290 nan 0.000 0.520 125 V N 2.782 122.798 119.914 0.169 0.000 2.409 125 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 125 V C -0.105 176.049 176.094 0.100 0.000 1.020 125 V CA -1.220 61.178 62.300 0.162 0.000 0.848 125 V CB 1.774 33.694 31.823 0.162 0.000 0.990 125 V HN 0.140 nan 8.190 nan 0.000 0.430 126 V N 4.092 124.055 119.914 0.082 0.000 2.406 126 V HA 0.553 4.673 4.120 -0.000 0.000 0.272 126 V C 0.944 177.067 176.094 0.049 0.000 1.043 126 V CA -0.330 62.005 62.300 0.059 0.000 0.915 126 V CB 1.075 32.928 31.823 0.051 0.000 0.988 126 V HN 0.760 nan 8.190 nan 0.000 0.466 127 R N 3.470 123.998 120.500 0.046 0.000 2.146 127 R HA 0.543 4.883 4.340 -0.000 0.000 0.206 127 R C 0.641 176.961 176.300 0.033 0.000 1.049 127 R CA 1.175 57.298 56.100 0.038 0.000 1.029 127 R CB 0.222 30.544 30.300 0.038 0.000 0.949 127 R HN 0.928 nan 8.270 nan 0.000 0.471 128 A N -0.123 122.721 122.820 0.039 0.000 2.539 128 A HA 0.630 4.950 4.320 -0.000 0.000 0.296 128 A C -0.856 176.763 177.584 0.060 0.000 1.073 128 A CA -0.628 51.436 52.037 0.045 0.000 0.700 128 A CB 1.407 20.434 19.000 0.046 0.000 1.296 128 A HN 0.190 nan 8.150 nan 0.000 0.405 129 c N -0.247 118.393 118.600 0.066 0.000 2.595 129 c HA 1.054 5.624 4.570 -0.000 0.000 0.338 129 c C 0.735 174.902 174.090 0.128 0.000 1.219 129 c CA 0.165 56.548 56.329 0.091 0.000 1.811 129 c CB 1.583 44.123 42.510 0.051 0.000 2.313 129 c HN 1.516 nan 8.230 nan 0.000 0.499 130 G N -0.550 108.378 108.800 0.214 0.000 2.601 130 G HA2 0.520 4.480 3.960 -0.000 0.000 0.291 130 G HA3 0.520 4.480 3.960 -0.000 0.000 0.291 130 G C -1.604 173.399 174.900 0.172 0.000 1.456 130 G CA -0.344 44.837 45.100 0.135 0.000 0.804 130 G HN 0.832 nan 8.290 nan 0.000 0.499 131 c N 1.353 119.942 118.600 -0.018 0.000 2.482 131 c HA 0.697 5.267 4.570 -0.000 0.000 0.378 131 c C 0.309 174.344 174.090 -0.092 0.000 1.284 131 c CA -0.221 56.120 56.329 0.020 0.000 1.826 131 c CB -1.481 41.005 42.510 -0.040 0.000 2.473 131 c HN 0.732 nan 8.230 nan 0.000 0.562 132 H N 0.000 119.072 119.070 0.003 0.000 2.539 132 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 132 H CA 0.000 56.057 56.048 0.015 0.000 1.023 132 H CB 0.000 29.763 29.762 0.001 0.000 1.292 132 H HN 0.000 nan 8.280 nan 0.000 0.496