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 3osl_1_D DATA FIRST_RESID 1 DATA SEQUENCE NEcVSKGFGc LPQSDcPQEA RLSYGGcSTV ccDLSKLTGc KGKGGEcNPL DATA SEQUENCE DRQcKELQAE SAScGKGQKc cVWL 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 N HA 0.000 nan 4.740 nan 0.000 0.000 1 N C 0.000 175.519 175.510 0.014 0.000 0.000 1 N CA 0.000 53.062 53.050 0.021 0.000 0.000 1 N CB 0.000 38.499 38.487 0.021 0.000 0.000 2 E N 1.446 121.661 120.200 0.025 0.000 2.051 2 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 2 E C 1.663 178.241 176.600 -0.037 0.000 0.991 2 E CA 1.596 57.993 56.400 -0.005 0.000 0.799 2 E CB 0.078 29.807 29.700 0.048 0.000 0.748 2 E HN 0.634 nan 8.360 nan 0.000 0.449 3 c N 0.041 118.684 118.600 0.072 0.000 2.376 3 c HA -0.180 4.390 4.570 -0.000 0.000 0.275 3 c C 2.670 176.823 174.090 0.106 0.000 1.200 3 c CA 1.428 57.846 56.329 0.149 0.000 1.756 3 c CB -1.016 41.601 42.510 0.178 0.000 2.050 3 c HN 0.407 nan 8.230 nan 0.000 0.460 4 V N 0.650 120.596 119.914 0.054 0.000 2.358 4 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 4 V C 2.653 178.721 176.094 -0.042 0.000 1.047 4 V CA 2.396 64.705 62.300 0.015 0.000 1.035 4 V CB -0.828 31.003 31.823 0.013 0.000 0.658 4 V HN 0.645 nan 8.190 nan 0.000 0.452 5 S N -0.397 115.271 115.700 -0.054 0.000 2.383 5 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 5 S C 1.866 176.387 174.600 -0.133 0.000 1.030 5 S CA 1.148 59.298 58.200 -0.083 0.000 1.002 5 S CB -0.243 62.914 63.200 -0.071 0.000 0.829 5 S HN 0.495 nan 8.310 nan 0.000 0.467 6 K N 0.324 120.618 120.400 -0.177 0.000 2.525 6 K HA 0.114 4.434 4.320 -0.000 0.000 0.192 6 K C 1.295 177.673 176.600 -0.370 0.000 1.029 6 K CA 0.696 56.842 56.287 -0.236 0.000 1.029 6 K CB -0.052 32.202 32.500 -0.410 0.000 0.814 6 K HN 0.501 nan 8.250 nan 0.000 0.503 7 G N 0.834 109.422 108.800 -0.354 0.000 2.144 7 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 7 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 7 G C 0.059 174.570 174.900 -0.648 0.000 0.988 7 G CA -0.277 44.517 45.100 -0.510 0.000 0.659 7 G HN 0.205 nan 8.290 nan 0.000 0.522 8 F N -0.023 119.918 119.950 -0.015 0.000 2.695 8 F HA 0.827 5.354 4.527 -0.000 0.000 0.392 8 F C 1.125 176.938 175.800 0.022 0.000 1.209 8 F CA -0.184 57.831 58.000 0.025 0.000 1.138 8 F CB 1.032 40.078 39.000 0.078 0.000 1.557 8 F HN 0.288 nan 8.300 nan 0.000 0.496 9 G N -1.050 107.910 108.800 0.267 0.000 2.704 9 G HA2 0.490 4.450 3.960 -0.000 0.000 0.293 9 G HA3 0.490 4.450 3.960 -0.000 0.000 0.293 9 G C -2.173 172.799 174.900 0.120 0.000 1.421 9 G CA -0.723 44.463 45.100 0.143 0.000 0.870 9 G HN 0.721 nan 8.290 nan 0.000 0.492 10 c N 0.539 119.189 118.600 0.084 0.000 2.452 10 c HA 0.784 5.354 4.570 -0.000 0.000 0.379 10 c C 0.332 174.453 174.090 0.051 0.000 1.275 10 c CA -0.314 56.053 56.329 0.064 0.000 2.056 10 c CB -0.753 41.788 42.510 0.052 0.000 2.506 10 c HN 0.545 nan 8.230 nan 0.000 0.560 11 L N 3.043 124.291 121.223 0.041 0.000 2.424 11 L HA 0.448 4.788 4.340 -0.000 0.000 0.258 11 L C -2.507 174.377 176.870 0.024 0.000 0.995 11 L CA -1.887 52.972 54.840 0.033 0.000 0.821 11 L CB 2.347 44.426 42.059 0.033 0.000 1.383 11 L HN 0.293 nan 8.230 nan 0.000 0.410 12 P HA 0.023 nan 4.420 nan 0.000 0.265 12 P C -0.251 177.055 177.300 0.011 0.000 1.187 12 P CA 0.020 63.129 63.100 0.015 0.000 0.766 12 P CB 0.589 32.299 31.700 0.015 0.000 0.820 13 Q N 1.883 121.688 119.800 0.007 0.000 2.133 13 Q HA -0.229 4.111 4.340 -0.000 0.000 0.208 13 Q C 2.055 178.057 176.000 0.003 0.000 0.991 13 Q CA 2.608 58.412 55.803 0.002 0.000 0.867 13 Q CB -0.887 27.851 28.738 -0.000 0.000 0.911 13 Q HN 0.614 nan 8.270 nan 0.000 0.417 14 S N -0.020 115.683 115.700 0.005 0.000 2.440 14 S HA -0.152 4.318 4.470 -0.000 0.000 0.238 14 S C 0.837 175.441 174.600 0.008 0.000 1.010 14 S CA 1.423 59.627 58.200 0.006 0.000 0.972 14 S CB -0.028 63.177 63.200 0.008 0.000 0.774 14 S HN 0.256 nan 8.310 nan 0.000 0.501 15 D N -0.212 120.195 120.400 0.010 0.000 2.398 15 D HA 0.251 4.891 4.640 -0.000 0.000 0.210 15 D C -0.373 175.934 176.300 0.012 0.000 1.094 15 D CA -0.015 53.993 54.000 0.013 0.000 0.839 15 D CB 0.676 41.487 40.800 0.018 0.000 0.963 15 D HN 0.403 nan 8.370 nan 0.000 0.506 16 c N 2.609 121.213 118.600 0.007 0.000 2.455 16 c HA 0.458 5.028 4.570 -0.000 0.000 0.321 16 c C -2.568 171.519 174.090 -0.005 0.000 1.102 16 c CA -1.975 54.356 56.329 0.004 0.000 1.413 16 c CB 0.143 42.656 42.510 0.003 0.000 1.952 16 c HN -0.056 nan 8.230 nan 0.000 0.428 17 P HA 0.133 nan 4.420 nan 0.000 0.272 17 P C 0.772 178.061 177.300 -0.018 0.000 1.230 17 P CA 0.167 63.261 63.100 -0.010 0.000 0.788 17 P CB 0.630 32.325 31.700 -0.007 0.000 0.949 18 Q N 1.341 121.129 119.800 -0.021 0.000 2.152 18 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 18 Q C 1.689 177.667 176.000 -0.037 0.000 0.985 18 Q CA 1.671 57.456 55.803 -0.029 0.000 0.863 18 Q CB -0.407 28.316 28.738 -0.026 0.000 0.904 18 Q HN 0.606 nan 8.270 nan 0.000 0.422 19 E N -0.260 119.922 120.200 -0.030 0.000 2.265 19 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 19 E C 1.123 177.698 176.600 -0.042 0.000 0.996 19 E CA 1.142 57.522 56.400 -0.033 0.000 0.832 19 E CB 0.108 29.794 29.700 -0.022 0.000 0.756 19 E HN 0.242 nan 8.360 nan 0.000 0.491 20 A N 0.922 123.719 122.820 -0.039 0.000 2.267 20 A HA 0.167 4.487 4.320 -0.000 0.000 0.213 20 A C 1.032 178.571 177.584 -0.074 0.000 1.192 20 A CA -0.310 51.701 52.037 -0.044 0.000 0.851 20 A CB -0.008 18.981 19.000 -0.018 0.000 0.881 20 A HN 0.024 nan 8.150 nan 0.000 0.494 21 R N -0.433 120.020 120.500 -0.078 0.000 2.539 21 R HA 0.577 4.917 4.340 -0.000 0.000 0.275 21 R C -0.956 175.247 176.300 -0.162 0.000 1.077 21 R CA 0.090 56.131 56.100 -0.098 0.000 1.097 21 R CB 0.526 30.782 30.300 -0.073 0.000 1.018 21 R HN 0.292 nan 8.270 nan 0.000 0.483 22 L N 0.210 121.315 121.223 -0.196 0.000 2.354 22 L HA 0.271 4.611 4.340 -0.000 0.000 0.264 22 L C 1.038 177.729 176.870 -0.299 0.000 1.008 22 L CA -0.504 54.140 54.840 -0.327 0.000 0.819 22 L CB 2.279 44.078 42.059 -0.434 0.000 1.339 22 L HN 0.738 nan 8.230 nan 0.000 0.420 23 S N -0.917 114.521 115.700 -0.438 0.000 2.562 23 S HA 0.082 4.552 4.470 -0.000 0.000 0.221 23 S C 0.411 174.886 174.600 -0.209 0.000 0.975 23 S CA -0.203 57.820 58.200 -0.295 0.000 0.918 23 S CB -0.494 62.546 63.200 -0.267 0.000 0.772 23 S HN 0.388 nan 8.310 nan 0.000 0.531 24 Y N 2.427 122.704 120.300 -0.038 0.000 2.597 24 Y HA 0.396 4.946 4.550 0.000 0.000 0.336 24 Y C 1.685 177.588 175.900 0.005 0.000 1.216 24 Y CA -0.157 57.941 58.100 -0.003 0.000 1.463 24 Y CB 0.095 38.570 38.460 0.025 0.000 1.303 24 Y HN 0.259 nan 8.280 nan 0.000 0.576 25 G N 0.258 109.168 108.800 0.184 0.000 2.621 25 G HA2 0.423 4.383 3.960 -0.000 0.000 0.271 25 G HA3 0.423 4.383 3.960 -0.000 0.000 0.271 25 G C 0.813 175.771 174.900 0.096 0.000 1.236 25 G CA -0.193 44.970 45.100 0.104 0.000 0.958 25 G HN 1.163 nan 8.290 nan 0.000 0.512 26 G N -2.405 106.433 108.800 0.063 0.000 2.253 26 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.209 26 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.209 26 G C 0.371 175.299 174.900 0.046 0.000 0.997 26 G CA 0.264 45.396 45.100 0.052 0.000 0.640 26 G HN 0.997 nan 8.290 nan 0.000 0.496 27 c N 1.636 120.266 118.600 0.050 0.000 2.358 27 c HA 0.704 5.274 4.570 -0.000 0.000 0.342 27 c C 2.011 176.119 174.090 0.030 0.000 1.234 27 c CA 0.352 56.706 56.329 0.041 0.000 1.969 27 c CB 1.296 43.834 42.510 0.046 0.000 2.346 27 c HN 0.424 nan 8.230 nan 0.000 0.525 28 S N 0.886 116.601 115.700 0.025 0.000 2.436 28 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 28 S C 1.508 176.118 174.600 0.017 0.000 1.014 28 S CA 1.418 59.629 58.200 0.019 0.000 0.950 28 S CB -0.145 63.065 63.200 0.017 0.000 0.784 28 S HN 0.983 nan 8.310 nan 0.000 0.504 29 T N 0.523 115.089 114.554 0.020 0.000 2.437 29 T HA 0.528 4.878 4.350 -0.000 0.000 0.186 29 T C 0.425 175.134 174.700 0.015 0.000 0.692 29 T CA 0.147 62.257 62.100 0.016 0.000 1.890 29 T CB -0.513 68.366 68.868 0.019 0.000 3.035 29 T HN 0.230 nan 8.240 nan 0.000 0.386 30 V N -1.544 118.380 119.914 0.017 0.000 2.876 30 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 30 V C -0.076 176.032 176.094 0.024 0.000 1.085 30 V CA -1.716 60.591 62.300 0.012 0.000 0.945 30 V CB 0.900 32.720 31.823 -0.004 0.000 1.017 30 V HN 1.073 nan 8.190 nan 0.000 0.428 31 c N 4.551 123.167 118.600 0.027 0.000 2.632 31 c HA 0.696 5.266 4.570 -0.000 0.000 0.415 31 c C 0.492 174.585 174.090 0.006 0.000 1.332 31 c CA 0.099 56.460 56.329 0.053 0.000 1.874 31 c CB -0.863 41.708 42.510 0.100 0.000 2.596 31 c HN 1.178 nan 8.230 nan 0.000 0.590 32 c N 6.045 124.666 118.600 0.034 0.000 2.563 32 c HA 0.509 5.079 4.570 -0.000 0.000 0.314 32 c C -0.454 173.654 174.090 0.029 0.000 1.199 32 c CA -0.445 55.888 56.329 0.006 0.000 1.564 32 c CB 1.211 43.741 42.510 0.034 0.000 2.173 32 c HN 0.924 nan 8.230 nan 0.000 0.485 33 D N 3.712 124.090 120.400 -0.037 0.000 2.422 33 D HA 0.210 4.850 4.640 -0.000 0.000 0.227 33 D C 0.860 177.234 176.300 0.123 0.000 1.190 33 D CA -0.092 53.952 54.000 0.073 0.000 0.905 33 D CB 0.560 41.340 40.800 -0.035 0.000 1.034 33 D HN 0.509 nan 8.370 nan 0.000 0.507 34 L N 2.734 124.059 121.223 0.170 0.000 2.275 34 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 34 L C 2.503 179.424 176.870 0.085 0.000 1.119 34 L CA 1.032 55.934 54.840 0.104 0.000 0.790 34 L CB -0.530 41.586 42.059 0.094 0.000 0.919 34 L HN 0.423 nan 8.230 nan 0.000 0.443 35 S N -0.884 114.882 115.700 0.110 0.000 2.500 35 S HA -0.160 4.310 4.470 -0.000 0.000 0.239 35 S C 1.777 176.413 174.600 0.059 0.000 0.989 35 S CA 0.792 59.039 58.200 0.079 0.000 0.951 35 S CB -0.301 62.956 63.200 0.095 0.000 0.759 35 S HN 0.471 nan 8.310 nan 0.000 0.523 36 K N 0.314 120.747 120.400 0.056 0.000 2.393 36 K HA 0.318 4.638 4.320 -0.000 0.000 0.193 36 K C 0.092 176.706 176.600 0.023 0.000 1.026 36 K CA -0.089 56.219 56.287 0.034 0.000 1.064 36 K CB 0.004 32.518 32.500 0.023 0.000 0.833 36 K HN 0.417 nan 8.250 nan 0.000 0.521 37 L N 1.646 122.885 121.223 0.027 0.000 2.436 37 L HA 0.135 4.475 4.340 -0.000 0.000 0.265 37 L C 0.702 177.580 176.870 0.014 0.000 1.168 37 L CA -0.222 54.630 54.840 0.019 0.000 0.815 37 L CB 0.868 42.941 42.059 0.023 0.000 1.109 37 L HN 0.105 nan 8.230 nan 0.000 0.462 38 T N -1.290 113.270 114.554 0.009 0.000 2.916 38 T HA 0.829 5.179 4.350 -0.000 0.000 0.292 38 T C -0.051 174.651 174.700 0.004 0.000 1.064 38 T CA -0.211 61.893 62.100 0.006 0.000 1.011 38 T CB 1.936 70.806 68.868 0.004 0.000 1.152 38 T HN 1.146 nan 8.240 nan 0.000 0.510 39 G N -0.918 107.882 108.800 0.000 0.000 2.746 39 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.685 39 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.685 39 G C 0.937 175.834 174.900 -0.004 0.000 1.350 39 G CA -0.185 44.914 45.100 -0.002 0.000 0.837 39 G HN 1.550 nan 8.290 nan 0.000 0.564 40 c N 0.382 118.978 118.600 -0.007 0.000 2.413 40 c HA -0.008 4.562 4.570 -0.000 0.000 0.278 40 c C 2.924 177.010 174.090 -0.006 0.000 1.224 40 c CA 2.735 59.056 56.329 -0.014 0.000 1.732 40 c CB -1.132 41.368 42.510 -0.016 0.000 2.050 40 c HN 0.929 nan 8.230 nan 0.000 0.463 41 K N -0.017 120.386 120.400 0.005 0.000 2.103 41 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 41 K C 2.022 178.632 176.600 0.015 0.000 1.048 41 K CA 1.890 58.186 56.287 0.015 0.000 0.930 41 K CB -0.712 31.801 32.500 0.021 0.000 0.716 41 K HN 0.621 nan 8.250 nan 0.000 0.444 42 G N 0.912 109.719 108.800 0.012 0.000 2.448 42 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 42 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 42 G C 1.199 176.107 174.900 0.014 0.000 1.127 42 G CA 0.498 45.607 45.100 0.015 0.000 0.766 42 G HN 0.187 nan 8.290 nan 0.000 0.552 43 K N 0.178 120.582 120.400 0.005 0.000 2.410 43 K HA 0.216 4.536 4.320 -0.000 0.000 0.200 43 K C 1.417 178.016 176.600 -0.003 0.000 1.023 43 K CA 0.422 56.709 56.287 -0.000 0.000 1.149 43 K CB 0.513 33.007 32.500 -0.010 0.000 0.859 43 K HN 0.346 nan 8.250 nan 0.000 0.514 44 G N 0.901 109.704 108.800 0.005 0.000 2.141 44 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 44 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 44 G C 0.452 175.350 174.900 -0.002 0.000 0.982 44 G CA 0.066 45.173 45.100 0.012 0.000 0.662 44 G HN 0.528 nan 8.290 nan 0.000 0.527 45 G N -1.007 107.780 108.800 -0.021 0.000 2.531 45 G HA2 0.672 4.632 3.960 -0.000 0.000 0.313 45 G HA3 0.672 4.632 3.960 -0.000 0.000 0.313 45 G C -0.545 174.346 174.900 -0.015 0.000 1.238 45 G CA 0.201 45.264 45.100 -0.061 0.000 0.994 45 G HN 0.536 nan 8.290 nan 0.000 0.493 46 E N -1.284 118.893 120.200 -0.038 0.000 2.275 46 E HA 0.324 4.674 4.350 -0.000 0.000 0.270 46 E C -1.043 175.574 176.600 0.029 0.000 0.882 46 E CA -0.733 55.699 56.400 0.054 0.000 0.758 46 E CB 1.685 31.514 29.700 0.215 0.000 1.195 46 E HN 0.458 nan 8.360 nan 0.000 0.419 47 c N 4.222 122.846 118.600 0.040 0.000 2.629 47 c HA 0.343 4.913 4.570 -0.000 0.000 0.410 47 c C 0.307 174.436 174.090 0.065 0.000 1.339 47 c CA -0.290 56.057 56.329 0.031 0.000 1.810 47 c CB -1.272 41.253 42.510 0.025 0.000 2.549 47 c HN 0.565 nan 8.230 nan 0.000 0.589 48 N N 3.318 122.052 118.700 0.057 0.000 2.321 48 N HA 0.513 5.253 4.740 -0.000 0.000 0.290 48 N C -2.848 172.696 175.510 0.057 0.000 1.212 48 N CA -0.900 52.203 53.050 0.089 0.000 0.767 48 N CB 2.582 41.155 38.487 0.143 0.000 1.494 48 N HN 0.321 nan 8.380 nan 0.000 0.479 49 P HA 0.103 nan 4.420 nan 0.000 0.269 49 P C 1.019 178.342 177.300 0.039 0.000 1.215 49 P CA -0.145 62.981 63.100 0.043 0.000 0.780 49 P CB 0.960 32.686 31.700 0.043 0.000 0.898 50 L N 1.084 122.322 121.223 0.025 0.000 2.187 50 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 50 L C 1.797 178.682 176.870 0.025 0.000 1.100 50 L CA 1.878 56.729 54.840 0.018 0.000 0.765 50 L CB -1.011 41.055 42.059 0.012 0.000 0.904 50 L HN 0.441 nan 8.230 nan 0.000 0.437 51 D N -0.272 120.147 120.400 0.032 0.000 2.363 51 D HA -0.122 4.518 4.640 -0.000 0.000 0.226 51 D C 1.138 177.469 176.300 0.051 0.000 1.020 51 D CA -0.015 54.005 54.000 0.035 0.000 0.892 51 D CB -0.200 40.617 40.800 0.029 0.000 0.900 51 D HN 0.049 nan 8.370 nan 0.000 0.531 52 R N 1.353 121.896 120.500 0.071 0.000 2.347 52 R HA 0.090 4.430 4.340 -0.000 0.000 0.304 52 R C -0.051 176.316 176.300 0.111 0.000 1.072 52 R CA -0.320 55.850 56.100 0.118 0.000 0.980 52 R CB 0.323 30.733 30.300 0.183 0.000 0.986 52 R HN 0.081 nan 8.270 nan 0.000 0.448 53 Q N 4.761 124.634 119.800 0.123 0.000 2.296 53 Q HA 0.306 4.646 4.340 -0.000 0.000 0.262 53 Q C -1.001 175.085 176.000 0.143 0.000 0.981 53 Q CA -0.146 55.718 55.803 0.101 0.000 0.905 53 Q CB 0.419 29.209 28.738 0.087 0.000 1.186 53 Q HN 0.878 nan 8.270 nan 0.000 0.399 54 c N 1.997 120.618 118.600 0.035 0.000 3.295 54 c HA 0.544 5.114 4.570 -0.000 0.000 0.341 54 c C -1.465 172.548 174.090 -0.129 0.000 1.418 54 c CA -1.209 55.069 56.329 -0.085 0.000 1.240 54 c CB 1.525 43.821 42.510 -0.356 0.000 1.562 54 c HN 0.689 nan 8.230 nan 0.000 0.457 55 K N 2.062 122.337 120.400 -0.209 0.000 2.263 55 K HA 0.328 4.648 4.320 -0.000 0.000 0.282 55 K C -0.069 176.404 176.600 -0.212 0.000 1.089 55 K CA 0.476 56.667 56.287 -0.160 0.000 0.907 55 K CB 1.024 33.450 32.500 -0.124 0.000 1.148 55 K HN 0.855 nan 8.250 nan 0.000 0.470 56 E N 3.485 123.596 120.200 -0.148 0.000 2.313 56 E HA 0.097 4.447 4.350 -0.000 0.000 0.276 56 E C -0.723 175.809 176.600 -0.113 0.000 1.031 56 E CA -0.406 55.910 56.400 -0.141 0.000 0.857 56 E CB 0.834 30.477 29.700 -0.094 0.000 1.040 56 E HN 0.395 nan 8.360 nan 0.000 0.408 57 L N 5.934 127.087 121.223 -0.116 0.000 2.358 57 L HA 0.117 4.457 4.340 -0.000 0.000 0.274 57 L C 0.906 177.740 176.870 -0.061 0.000 1.136 57 L CA -0.062 54.730 54.840 -0.082 0.000 0.970 57 L CB 0.187 42.198 42.059 -0.081 0.000 1.314 57 L HN 0.790 nan 8.230 nan 0.000 0.427 58 Q N 2.352 122.122 119.800 -0.050 0.000 2.181 58 Q HA -0.190 4.150 4.340 -0.000 0.000 0.205 58 Q C 2.064 178.046 176.000 -0.030 0.000 0.980 58 Q CA 1.753 57.533 55.803 -0.039 0.000 0.862 58 Q CB -0.000 28.719 28.738 -0.031 0.000 0.905 58 Q HN 0.905 nan 8.270 nan 0.000 0.429 59 A N 0.744 123.547 122.820 -0.028 0.000 2.121 59 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 59 A C 1.493 179.065 177.584 -0.020 0.000 1.154 59 A CA 1.016 53.041 52.037 -0.021 0.000 0.679 59 A CB 0.080 19.069 19.000 -0.018 0.000 0.795 59 A HN 0.142 nan 8.150 nan 0.000 0.458 60 E N -0.525 119.660 120.200 -0.026 0.000 2.498 60 E HA 0.110 4.460 4.350 -0.000 0.000 0.203 60 E C 1.613 178.198 176.600 -0.025 0.000 1.013 60 E CA 0.359 56.745 56.400 -0.024 0.000 0.927 60 E CB -0.010 29.673 29.700 -0.028 0.000 1.012 60 E HN 0.461 nan 8.360 nan 0.000 0.482 61 S N 1.415 117.098 115.700 -0.028 0.000 2.382 61 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 61 S C 2.079 176.669 174.600 -0.016 0.000 1.027 61 S CA 1.102 59.286 58.200 -0.026 0.000 0.991 61 S CB -0.055 63.128 63.200 -0.028 0.000 0.823 61 S HN 0.418 nan 8.310 nan 0.000 0.469 62 A N 1.709 124.521 122.820 -0.013 0.000 1.978 62 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 62 A C 2.287 179.868 177.584 -0.006 0.000 1.170 62 A CA 1.957 53.989 52.037 -0.008 0.000 0.636 62 A CB -0.887 18.109 19.000 -0.007 0.000 0.810 62 A HN 0.639 nan 8.150 nan 0.000 0.448 63 S N -1.465 114.230 115.700 -0.007 0.000 2.474 63 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 63 S C 1.651 176.250 174.600 -0.002 0.000 0.997 63 S CA 1.182 59.379 58.200 -0.004 0.000 0.949 63 S CB -1.114 62.083 63.200 -0.004 0.000 0.766 63 S HN 0.557 nan 8.310 nan 0.000 0.517 64 c N 1.152 119.750 118.600 -0.003 0.000 2.468 64 c HA 0.544 5.114 4.570 -0.000 0.000 0.277 64 c C 1.728 175.820 174.090 0.004 0.000 1.400 64 c CA 0.146 56.476 56.329 0.001 0.000 1.770 64 c CB -1.737 40.773 42.510 -0.001 0.000 1.905 64 c HN 0.996 nan 8.230 nan 0.000 0.519 65 G N 0.323 109.124 108.800 0.002 0.000 2.712 65 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.683 65 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.683 65 G C -0.552 174.350 174.900 0.004 0.000 1.320 65 G CA -0.600 44.502 45.100 0.003 0.000 0.847 65 G HN 0.433 nan 8.290 nan 0.000 0.553 66 K N 0.605 121.007 120.400 0.004 0.000 2.472 66 K HA 0.397 4.716 4.320 -0.000 0.000 0.280 66 K C 1.554 178.158 176.600 0.006 0.000 1.028 66 K CA 1.544 57.834 56.287 0.004 0.000 1.045 66 K CB -0.235 32.268 32.500 0.004 0.000 0.902 66 K HN 2.409 nan 8.250 nan 0.000 0.478 67 G N 2.610 111.414 108.800 0.006 0.000 2.159 67 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.256 67 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.256 67 G C -0.219 174.688 174.900 0.011 0.000 0.977 67 G CA 0.194 45.299 45.100 0.008 0.000 0.652 67 G HN 0.620 nan 8.290 nan 0.000 0.531 68 Q N -0.530 119.275 119.800 0.008 0.000 2.458 68 Q HA 0.689 5.029 4.340 -0.000 0.000 0.282 68 Q C -0.121 175.879 176.000 0.000 0.000 1.106 68 Q CA -0.826 54.983 55.803 0.010 0.000 0.814 68 Q CB 2.133 30.878 28.738 0.013 0.000 1.425 68 Q HN 0.543 nan 8.270 nan 0.000 0.437 69 K N -1.296 119.101 120.400 -0.005 0.000 2.495 69 K HA 0.599 4.919 4.320 -0.000 0.000 0.268 69 K C -1.324 175.253 176.600 -0.039 0.000 1.008 69 K CA -0.857 55.416 56.287 -0.023 0.000 0.882 69 K CB 1.611 34.094 32.500 -0.029 0.000 1.443 69 K HN 0.571 nan 8.250 nan 0.000 0.447 70 c N 2.135 120.698 118.600 -0.061 0.000 2.246 70 c HA 0.557 5.127 4.570 -0.000 0.000 0.329 70 c C -0.121 173.870 174.090 -0.166 0.000 1.221 70 c CA -0.259 56.017 56.329 -0.089 0.000 1.697 70 c CB -1.279 41.189 42.510 -0.069 0.000 2.312 70 c HN 0.686 nan 8.230 nan 0.000 0.509 71 c N 5.038 123.482 118.600 -0.260 0.000 2.366 71 c HA 0.690 5.260 4.570 -0.000 0.000 0.345 71 c C -0.014 173.710 174.090 -0.609 0.000 1.209 71 c CA -0.564 55.453 56.329 -0.520 0.000 2.050 71 c CB 1.047 43.066 42.510 -0.817 0.000 2.359 71 c HN 0.705 nan 8.230 nan 0.000 0.527 72 V N 2.034 121.590 119.914 -0.597 0.000 2.378 72 V HA 0.312 4.432 4.120 -0.000 0.000 0.288 72 V C -0.766 175.065 176.094 -0.438 0.000 1.016 72 V CA -0.426 61.624 62.300 -0.417 0.000 0.840 72 V CB 0.754 32.461 31.823 -0.194 0.000 0.994 72 V HN 0.935 nan 8.190 nan 0.000 0.431 73 W N 5.448 126.750 121.300 0.003 0.000 2.351 73 W HA 0.678 5.338 4.660 -0.000 0.000 0.311 73 W C -0.040 176.481 176.519 0.003 0.000 1.168 73 W CA -0.447 56.900 57.345 0.003 0.000 1.200 73 W CB 0.825 30.286 29.460 0.003 0.000 1.221 73 W HN 0.367 nan 8.180 nan 0.000 0.519 74 L N 0.000 121.369 121.223 0.243 0.000 0.000 74 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 74 L CA 0.000 54.916 54.840 0.126 0.000 0.000 74 L CB 0.000 42.107 42.059 0.079 0.000 0.000 74 L HN 0.000 nan 8.230 nan 0.000 0.000