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 2gbj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG GGGGGGGGKT ITLEVEPSDT IENVKAKIQD KEGIPPDQQR DATA SEQUENCE LIFAGKQLED GRTLSDYNIQ KESTLHLVLR LRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.221 176.300 -0.131 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.084 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 2 Q N 2.534 122.228 119.800 -0.176 0.000 2.257 2 Q HA 0.810 5.156 4.340 0.010 0.000 0.255 2 Q C -0.827 174.895 176.000 -0.462 0.000 0.920 2 Q CA -0.734 54.881 55.803 -0.314 0.000 0.927 2 Q CB 2.455 30.992 28.738 -0.335 0.000 1.229 2 Q HN 0.666 nan 8.270 nan 0.000 0.433 3 I N -2.019 118.229 120.570 -0.536 0.000 3.108 3 I HA 0.662 4.838 4.170 0.010 0.000 0.312 3 I C -1.174 174.476 176.117 -0.779 0.000 1.095 3 I CA -1.168 59.778 61.300 -0.590 0.000 1.000 3 I CB 1.615 39.441 38.000 -0.289 0.000 1.229 3 I HN 0.305 nan 8.210 nan 0.000 0.454 4 F N 1.928 121.844 119.950 -0.057 0.000 2.522 4 F HA 0.751 5.282 4.527 0.007 0.000 0.324 4 F C -0.309 175.443 175.800 -0.080 0.000 1.077 4 F CA -1.002 56.963 58.000 -0.058 0.000 0.944 4 F CB 2.157 41.127 39.000 -0.050 0.000 1.175 4 F HN 0.110 nan 8.300 nan 0.000 0.468 5 V N 2.252 122.229 119.914 0.105 0.000 2.525 5 V HA 0.422 4.548 4.120 0.010 0.000 0.299 5 V C -0.630 175.458 176.094 -0.009 0.000 1.034 5 V CA -1.086 61.219 62.300 0.008 0.000 0.863 5 V CB 1.789 33.611 31.823 -0.002 0.000 0.999 5 V HN 0.705 nan 8.190 nan 0.000 0.423 6 K N 2.695 123.040 120.400 -0.093 0.000 2.221 6 K HA 0.636 4.962 4.320 0.010 0.000 0.258 6 K C 0.091 176.693 176.600 0.002 0.000 0.944 6 K CA -0.429 55.816 56.287 -0.070 0.000 0.823 6 K CB 1.796 34.201 32.500 -0.159 0.000 1.113 6 K HN 0.836 nan 8.250 nan 0.000 0.431 7 T N 1.659 116.237 114.554 0.041 0.000 2.851 7 T HA 0.175 4.530 4.350 0.010 0.000 0.298 7 T C 0.325 175.093 174.700 0.114 0.000 0.977 7 T CA -0.827 61.313 62.100 0.067 0.000 1.126 7 T CB 0.591 69.485 68.868 0.043 0.000 0.916 7 T HN 0.429 nan 8.240 nan 0.000 0.529 8 L N 4.052 125.350 121.223 0.125 0.000 2.485 8 L HA 0.329 4.675 4.340 0.010 0.000 0.275 8 L C 1.066 177.968 176.870 0.053 0.000 1.207 8 L CA 0.554 55.452 54.840 0.098 0.000 0.855 8 L CB 0.664 42.758 42.059 0.058 0.000 1.114 8 L HN 1.078 nan 8.230 nan 0.000 0.485 9 T N 1.386 115.962 114.554 0.036 0.000 2.928 9 T HA 0.785 5.141 4.350 0.010 0.000 0.284 9 T C 0.054 174.760 174.700 0.009 0.000 1.008 9 T CA -0.287 61.826 62.100 0.022 0.000 1.057 9 T CB 1.470 70.349 68.868 0.018 0.000 1.018 9 T HN 0.792 nan 8.240 nan 0.000 0.493 10 G N -0.522 108.282 108.800 0.008 0.000 2.473 10 G HA2 0.716 4.682 3.960 0.010 0.000 0.321 10 G HA3 0.716 4.682 3.960 0.010 0.000 0.321 10 G C 0.359 175.260 174.900 0.002 0.000 1.200 10 G CA -0.317 44.785 45.100 0.003 0.000 0.963 10 G HN 1.580 nan 8.290 nan 0.000 0.483 11 G N -1.039 107.760 108.800 -0.001 0.000 2.750 11 G HA2 0.400 4.366 3.960 0.010 0.000 0.228 11 G HA3 0.400 4.366 3.960 0.010 0.000 0.228 11 G C 0.443 175.341 174.900 -0.003 0.000 1.367 11 G CA 0.060 45.159 45.100 -0.001 0.000 0.871 11 G HN 1.801 nan 8.290 nan 0.000 0.560 12 G N -2.656 106.142 108.800 -0.002 0.000 2.887 12 G HA2 0.943 4.909 3.960 0.010 0.000 0.277 12 G HA3 0.943 4.909 3.960 0.010 0.000 0.277 12 G C 1.126 176.025 174.900 -0.002 0.000 1.346 12 G CA 1.082 46.180 45.100 -0.003 0.000 1.058 12 G HN 2.611 nan 8.290 nan 0.000 0.535 13 G N -1.342 107.457 108.800 -0.002 0.000 3.298 13 G HA2 0.247 4.213 3.960 0.010 0.000 0.260 13 G HA3 0.247 4.213 3.960 0.010 0.000 0.260 13 G C 0.947 175.846 174.900 -0.001 0.000 1.681 13 G CA 0.980 46.080 45.100 -0.001 0.000 1.094 13 G HN 1.941 nan 8.290 nan 0.000 0.575 14 G N -1.059 107.742 108.800 0.000 0.000 2.477 14 G HA2 0.600 4.565 3.960 0.010 0.000 0.197 14 G HA3 0.600 4.565 3.960 0.010 0.000 0.197 14 G C 1.450 176.351 174.900 0.001 0.000 1.860 14 G CA 1.525 46.625 45.100 0.001 0.000 0.714 14 G HN 2.559 nan 8.290 nan 0.000 0.782 15 G N -0.007 108.794 108.800 0.002 0.000 2.756 15 G HA2 0.435 4.401 3.960 0.010 0.000 0.272 15 G HA3 0.435 4.401 3.960 0.010 0.000 0.272 15 G C 1.070 175.971 174.900 0.002 0.000 1.128 15 G CA 0.568 45.669 45.100 0.002 0.000 1.145 15 G HN 2.323 nan 8.290 nan 0.000 0.545 16 G N -0.715 108.087 108.800 0.003 0.000 2.698 16 G HA2 0.445 4.411 3.960 0.010 0.000 0.233 16 G HA3 0.445 4.411 3.960 0.010 0.000 0.233 16 G C 1.238 176.142 174.900 0.006 0.000 1.352 16 G CA 1.200 46.303 45.100 0.005 0.000 0.879 16 G HN 2.920 nan 8.290 nan 0.000 0.567 17 G N -2.445 106.360 108.800 0.008 0.000 2.731 17 G HA2 0.599 4.565 3.960 0.010 0.000 0.218 17 G HA3 0.599 4.565 3.960 0.010 0.000 0.218 17 G C 1.103 176.013 174.900 0.016 0.000 1.349 17 G CA 1.253 46.360 45.100 0.011 0.000 1.225 17 G HN 3.098 nan 8.290 nan 0.000 0.526 18 G N -1.063 107.747 108.800 0.016 0.000 2.356 18 G HA2 0.639 4.605 3.960 0.010 0.000 0.281 18 G HA3 0.639 4.605 3.960 0.010 0.000 0.281 18 G C -1.620 173.289 174.900 0.015 0.000 1.246 18 G CA 0.548 45.660 45.100 0.020 0.000 0.889 18 G HN 0.969 nan 8.290 nan 0.000 0.486 19 K N -1.045 119.365 120.400 0.016 0.000 2.597 19 K HA 0.594 4.920 4.320 0.010 0.000 0.282 19 K C -1.671 174.934 176.600 0.008 0.000 0.975 19 K CA -0.655 55.638 56.287 0.009 0.000 0.867 19 K CB 2.307 34.813 32.500 0.011 0.000 1.465 19 K HN 0.554 nan 8.250 nan 0.000 0.417 20 T N 2.360 116.916 114.554 0.004 0.000 2.807 20 T HA 0.551 4.907 4.350 0.010 0.000 0.279 20 T C -0.112 174.617 174.700 0.049 0.000 0.993 20 T CA -0.723 61.386 62.100 0.014 0.000 0.970 20 T CB 0.585 69.441 68.868 -0.021 0.000 0.950 20 T HN 0.501 nan 8.240 nan 0.000 0.441 21 I N -0.407 120.208 120.570 0.075 0.000 2.910 21 I HA 0.812 4.988 4.170 0.010 0.000 0.310 21 I C -0.665 175.537 176.117 0.143 0.000 1.043 21 I CA -0.855 60.497 61.300 0.087 0.000 1.053 21 I CB 2.307 40.333 38.000 0.042 0.000 1.242 21 I HN 0.356 nan 8.210 nan 0.000 0.452 22 T N 4.892 119.509 114.554 0.105 0.000 2.807 22 T HA 0.640 4.996 4.350 0.010 0.000 0.279 22 T C -0.314 174.351 174.700 -0.058 0.000 0.993 22 T CA -0.455 61.667 62.100 0.036 0.000 0.970 22 T CB 1.428 70.348 68.868 0.087 0.000 0.950 22 T HN 0.381 nan 8.240 nan 0.000 0.441 23 L N 2.162 123.299 121.223 -0.144 0.000 2.342 23 L HA 0.650 4.996 4.340 0.010 0.000 0.271 23 L C -0.093 176.688 176.870 -0.149 0.000 1.008 23 L CA -1.155 53.614 54.840 -0.118 0.000 0.818 23 L CB 2.037 44.032 42.059 -0.107 0.000 1.296 23 L HN 0.501 nan 8.230 nan 0.000 0.427 24 E N 2.122 122.261 120.200 -0.102 0.000 2.134 24 E HA 0.540 4.896 4.350 0.010 0.000 0.278 24 E C -1.092 175.459 176.600 -0.082 0.000 0.959 24 E CA -0.492 55.851 56.400 -0.095 0.000 0.783 24 E CB 1.420 31.080 29.700 -0.066 0.000 1.095 24 E HN 0.382 nan 8.360 nan 0.000 0.399 25 V N 0.855 120.716 119.914 -0.090 0.000 3.181 25 V HA 0.715 4.841 4.120 0.010 0.000 0.308 25 V C -0.909 175.146 176.094 -0.065 0.000 1.214 25 V CA -0.973 61.282 62.300 -0.075 0.000 1.053 25 V CB 2.160 33.930 31.823 -0.088 0.000 1.069 25 V HN 0.548 nan 8.190 nan 0.000 0.441 26 E N 1.047 121.216 120.200 -0.051 0.000 2.244 26 E HA 0.503 4.858 4.350 0.010 0.000 0.266 26 E C -2.366 174.209 176.600 -0.042 0.000 0.914 26 E CA -2.250 54.124 56.400 -0.043 0.000 0.794 26 E CB 1.882 31.563 29.700 -0.032 0.000 1.210 26 E HN 0.490 nan 8.360 nan 0.000 0.414 27 P HA -0.136 nan 4.420 nan 0.000 0.219 27 P C 1.065 178.349 177.300 -0.026 0.000 1.146 27 P CA 1.340 64.419 63.100 -0.034 0.000 0.808 27 P CB 0.232 31.915 31.700 -0.028 0.000 0.779 28 S N -2.665 113.021 115.700 -0.023 0.000 2.562 28 S HA 0.009 4.485 4.470 0.010 0.000 0.221 28 S C 0.657 175.247 174.600 -0.016 0.000 0.975 28 S CA -0.059 58.129 58.200 -0.019 0.000 0.918 28 S CB -0.866 62.323 63.200 -0.018 0.000 0.772 28 S HN 0.016 nan 8.310 nan 0.000 0.531 29 D N 3.782 124.170 120.400 -0.019 0.000 2.424 29 D HA 0.218 4.864 4.640 0.010 0.000 0.244 29 D C 0.689 176.986 176.300 -0.004 0.000 1.134 29 D CA 0.503 54.493 54.000 -0.016 0.000 0.881 29 D CB 1.275 42.060 40.800 -0.025 0.000 1.191 29 D HN 0.485 nan 8.370 nan 0.000 0.445 30 T N -0.587 113.969 114.554 0.003 0.000 2.849 30 T HA 0.163 4.519 4.350 0.010 0.000 0.284 30 T C 1.805 176.520 174.700 0.026 0.000 1.004 30 T CA -0.885 61.227 62.100 0.020 0.000 1.021 30 T CB 0.800 69.678 68.868 0.017 0.000 1.013 30 T HN 0.115 nan 8.240 nan 0.000 0.527 31 I N 0.703 121.305 120.570 0.054 0.000 2.208 31 I HA -0.134 4.042 4.170 0.010 0.000 0.245 31 I C 2.597 178.728 176.117 0.023 0.000 1.097 31 I CA 1.572 62.899 61.300 0.045 0.000 1.363 31 I CB -1.394 36.655 38.000 0.082 0.000 1.051 31 I HN 0.953 nan 8.210 nan 0.000 0.413 32 E N 1.279 121.494 120.200 0.026 0.000 2.070 32 E HA -0.304 4.052 4.350 0.010 0.000 0.197 32 E C 2.038 178.641 176.600 0.006 0.000 1.004 32 E CA 1.962 58.371 56.400 0.015 0.000 0.805 32 E CB -0.246 29.464 29.700 0.016 0.000 0.744 32 E HN 0.574 nan 8.360 nan 0.000 0.451 33 N N -0.636 118.065 118.700 0.003 0.000 2.104 33 N HA -0.167 4.579 4.740 0.010 0.000 0.190 33 N C 1.950 177.453 175.510 -0.012 0.000 1.024 33 N CA 1.288 54.335 53.050 -0.006 0.000 0.853 33 N CB 0.153 38.635 38.487 -0.008 0.000 1.008 33 N HN 0.028 nan 8.380 nan 0.000 0.424 34 V N 1.334 121.240 119.914 -0.014 0.000 2.343 34 V HA -0.227 3.899 4.120 0.010 0.000 0.247 34 V C 2.074 178.157 176.094 -0.018 0.000 1.051 34 V CA 1.628 63.914 62.300 -0.024 0.000 1.036 34 V CB -0.425 31.379 31.823 -0.032 0.000 0.654 34 V HN 0.336 nan 8.190 nan 0.000 0.451 35 K N 0.322 120.717 120.400 -0.009 0.000 2.147 35 K HA -0.115 4.211 4.320 0.010 0.000 0.205 35 K C 2.279 178.876 176.600 -0.005 0.000 1.049 35 K CA 1.396 57.681 56.287 -0.004 0.000 0.936 35 K CB -0.394 32.107 32.500 0.002 0.000 0.722 35 K HN 0.489 nan 8.250 nan 0.000 0.446 36 A N 1.887 124.703 122.820 -0.005 0.000 1.930 36 A HA -0.185 4.141 4.320 0.010 0.000 0.217 36 A C 1.849 179.428 177.584 -0.009 0.000 1.175 36 A CA 1.447 53.481 52.037 -0.006 0.000 0.627 36 A CB -0.234 18.762 19.000 -0.006 0.000 0.815 36 A HN 0.189 nan 8.150 nan 0.000 0.443 37 K N -0.402 119.989 120.400 -0.014 0.000 2.097 37 K HA -0.001 4.325 4.320 0.010 0.000 0.205 37 K C 1.692 178.283 176.600 -0.015 0.000 1.050 37 K CA 1.373 57.650 56.287 -0.018 0.000 0.938 37 K CB -0.316 32.168 32.500 -0.028 0.000 0.718 37 K HN 0.535 nan 8.250 nan 0.000 0.442 38 I N 1.119 121.682 120.570 -0.013 0.000 2.252 38 I HA -0.299 3.877 4.170 0.010 0.000 0.245 38 I C 2.790 178.904 176.117 -0.004 0.000 1.102 38 I CA 1.198 62.493 61.300 -0.008 0.000 1.385 38 I CB -0.233 37.764 38.000 -0.006 0.000 1.064 38 I HN 0.267 nan 8.210 nan 0.000 0.414 39 Q N 0.955 120.753 119.800 -0.003 0.000 2.096 39 Q HA -0.266 4.080 4.340 0.010 0.000 0.204 39 Q C 1.625 177.624 176.000 -0.002 0.000 0.982 39 Q CA 1.987 57.790 55.803 -0.001 0.000 0.850 39 Q CB 0.043 28.780 28.738 -0.001 0.000 0.901 39 Q HN 0.432 nan 8.270 nan 0.000 0.422 40 D N 0.036 120.433 120.400 -0.005 0.000 2.178 40 D HA -0.129 4.517 4.640 0.010 0.000 0.201 40 D C 1.683 177.981 176.300 -0.004 0.000 0.980 40 D CA 1.009 55.007 54.000 -0.005 0.000 0.842 40 D CB 0.066 40.861 40.800 -0.007 0.000 0.948 40 D HN 0.230 nan 8.370 nan 0.000 0.472 41 K N 0.177 120.575 120.400 -0.004 0.000 2.098 41 K HA 0.006 4.332 4.320 0.010 0.000 0.203 41 K C 1.330 177.931 176.600 0.002 0.000 1.051 41 K CA 0.797 57.083 56.287 -0.001 0.000 0.957 41 K CB 0.317 32.816 32.500 -0.001 0.000 0.738 41 K HN 0.123 nan 8.250 nan 0.000 0.447 42 E N -1.208 118.993 120.200 0.002 0.000 2.572 42 E HA 0.111 4.467 4.350 0.010 0.000 0.220 42 E C 0.844 177.446 176.600 0.004 0.000 0.945 42 E CA 0.438 56.840 56.400 0.004 0.000 1.070 42 E CB 1.363 31.066 29.700 0.006 0.000 1.090 42 E HN 0.425 nan 8.360 nan 0.000 0.506 43 G N 1.811 110.613 108.800 0.002 0.000 2.179 43 G HA2 -0.238 3.728 3.960 0.010 0.000 0.260 43 G HA3 -0.238 3.728 3.960 0.010 0.000 0.260 43 G C 0.337 175.239 174.900 0.003 0.000 0.977 43 G CA 0.076 45.177 45.100 0.002 0.000 0.641 43 G HN 0.192 nan 8.290 nan 0.000 0.533 44 I N 2.106 122.678 120.570 0.004 0.000 2.452 44 I HA 0.248 4.424 4.170 0.010 0.000 0.287 44 I C -1.818 174.301 176.117 0.004 0.000 1.079 44 I CA -2.692 58.611 61.300 0.005 0.000 1.387 44 I CB 0.396 38.400 38.000 0.006 0.000 1.404 44 I HN -0.119 nan 8.210 nan 0.000 0.522 45 P HA 0.108 nan 4.420 nan 0.000 0.266 45 P C -1.925 175.378 177.300 0.005 0.000 1.195 45 P CA -0.915 62.188 63.100 0.004 0.000 0.768 45 P CB 0.092 31.794 31.700 0.004 0.000 0.838 46 P HA -0.205 nan 4.420 nan 0.000 0.218 46 P C 1.021 178.326 177.300 0.008 0.000 1.148 46 P CA 1.492 64.596 63.100 0.006 0.000 0.822 46 P CB -0.237 31.466 31.700 0.005 0.000 0.784 47 D N -0.575 119.830 120.400 0.007 0.000 2.312 47 D HA -0.171 4.475 4.640 0.010 0.000 0.211 47 D C 1.253 177.559 176.300 0.009 0.000 0.964 47 D CA 0.918 54.923 54.000 0.008 0.000 0.877 47 D CB -0.672 40.133 40.800 0.008 0.000 0.924 47 D HN 0.280 nan 8.370 nan 0.000 0.515 48 Q N -0.220 119.585 119.800 0.008 0.000 2.246 48 Q HA 0.148 4.494 4.340 0.010 0.000 0.202 48 Q C -0.012 175.994 176.000 0.010 0.000 0.883 48 Q CA -0.017 55.791 55.803 0.008 0.000 0.952 48 Q CB 0.573 29.315 28.738 0.007 0.000 1.078 48 Q HN 0.378 nan 8.270 nan 0.000 0.493 49 Q N 0.618 120.424 119.800 0.010 0.000 2.312 49 Q HA 0.468 4.813 4.340 0.010 0.000 0.263 49 Q C -0.764 175.243 176.000 0.012 0.000 0.995 49 Q CA -0.443 55.367 55.803 0.012 0.000 0.853 49 Q CB 1.912 30.656 28.738 0.010 0.000 1.300 49 Q HN 0.047 nan 8.270 nan 0.000 0.448 50 R N 2.037 122.546 120.500 0.015 0.000 2.494 50 R HA 0.563 4.909 4.340 0.010 0.000 0.305 50 R C -0.878 175.433 176.300 0.019 0.000 0.959 50 R CA -0.600 55.508 56.100 0.015 0.000 0.864 50 R CB 1.384 31.692 30.300 0.015 0.000 1.159 50 R HN 0.416 nan 8.270 nan 0.000 0.446 51 L N 4.157 125.386 121.223 0.010 0.000 2.334 51 L HA 0.611 4.957 4.340 0.010 0.000 0.276 51 L C -0.449 176.429 176.870 0.012 0.000 1.014 51 L CA -0.776 54.074 54.840 0.016 0.000 0.815 51 L CB 1.690 43.745 42.059 -0.007 0.000 1.268 51 L HN 0.474 nan 8.230 nan 0.000 0.428 52 I N 2.394 123.006 120.570 0.070 0.000 2.545 52 I HA 0.456 4.632 4.170 0.010 0.000 0.292 52 I C -1.298 174.943 176.117 0.206 0.000 1.040 52 I CA -0.480 60.867 61.300 0.077 0.000 1.068 52 I CB 2.371 40.406 38.000 0.058 0.000 1.251 52 I HN 0.342 nan 8.210 nan 0.000 0.424 53 F N 4.955 124.873 119.950 -0.053 0.000 2.608 53 F HA 0.636 5.166 4.527 0.006 0.000 0.309 53 F C 0.463 176.252 175.800 -0.019 0.000 1.103 53 F CA -0.439 57.556 58.000 -0.009 0.000 0.954 53 F CB 1.980 40.946 39.000 -0.057 0.000 1.267 53 F HN 0.628 nan 8.300 nan 0.000 0.444 54 A N 3.301 125.669 122.820 -0.752 0.000 2.783 54 A HA 0.144 4.470 4.320 0.010 0.000 0.292 54 A C 1.597 179.050 177.584 -0.218 0.000 1.495 54 A CA 1.657 53.393 52.037 -0.501 0.000 0.787 54 A CB -2.235 16.506 19.000 -0.433 0.000 1.017 54 A HN 2.748 nan 8.150 nan 0.000 0.516 55 G N -2.237 106.457 108.800 -0.176 0.000 2.148 55 G HA2 -0.268 3.698 3.960 0.010 0.000 0.254 55 G HA3 -0.268 3.698 3.960 0.010 0.000 0.254 55 G C -0.004 174.855 174.900 -0.068 0.000 0.981 55 G CA 1.252 46.283 45.100 -0.115 0.000 0.670 55 G HN 1.301 nan 8.290 nan 0.000 0.528 56 K N -0.185 120.183 120.400 -0.054 0.000 2.371 56 K HA 0.516 4.842 4.320 0.010 0.000 0.251 56 K C 0.021 176.597 176.600 -0.041 0.000 0.934 56 K CA -0.755 55.515 56.287 -0.028 0.000 0.798 56 K CB 1.963 34.465 32.500 0.004 0.000 1.204 56 K HN 0.219 nan 8.250 nan 0.000 0.427 57 Q N 3.011 122.794 119.800 -0.027 0.000 2.332 57 Q HA 0.200 4.546 4.340 0.010 0.000 0.263 57 Q C -0.996 174.961 176.000 -0.073 0.000 0.979 57 Q CA -0.279 55.504 55.803 -0.034 0.000 0.885 57 Q CB 0.568 29.302 28.738 -0.006 0.000 1.218 57 Q HN 0.464 nan 8.270 nan 0.000 0.405 58 L N 3.502 124.645 121.223 -0.134 0.000 2.312 58 L HA 0.371 4.717 4.340 0.010 0.000 0.281 58 L C 0.075 176.951 176.870 0.011 0.000 1.070 58 L CA -0.532 54.155 54.840 -0.255 0.000 0.805 58 L CB 1.259 43.061 42.059 -0.428 0.000 1.174 58 L HN 0.652 nan 8.230 nan 0.000 0.434 59 E N 1.347 121.667 120.200 0.200 0.000 2.331 59 E HA 0.016 4.372 4.350 0.010 0.000 0.272 59 E C -0.227 176.466 176.600 0.157 0.000 1.036 59 E CA -0.588 55.915 56.400 0.171 0.000 0.864 59 E CB 1.407 31.216 29.700 0.182 0.000 1.035 59 E HN 0.512 nan 8.360 nan 0.000 0.408 60 D N 2.388 122.841 120.400 0.089 0.000 2.149 60 D HA -0.110 4.535 4.640 0.010 0.000 0.198 60 D C 1.753 178.092 176.300 0.065 0.000 0.990 60 D CA 1.141 55.181 54.000 0.066 0.000 0.839 60 D CB -0.148 40.676 40.800 0.041 0.000 0.948 60 D HN 0.681 nan 8.370 nan 0.000 0.460 61 G N -0.263 108.572 108.800 0.059 0.000 2.712 61 G HA2 -0.080 3.886 3.960 0.010 0.000 0.212 61 G HA3 -0.080 3.886 3.960 0.010 0.000 0.212 61 G C 0.802 175.719 174.900 0.028 0.000 1.142 61 G CA -0.136 44.985 45.100 0.035 0.000 0.789 61 G HN 0.127 nan 8.290 nan 0.000 0.535 62 R N 0.438 120.970 120.500 0.053 0.000 2.528 62 R HA 0.428 4.773 4.340 0.010 0.000 0.271 62 R C 0.414 176.737 176.300 0.039 0.000 1.056 62 R CA -0.115 55.983 56.100 -0.004 0.000 1.117 62 R CB 0.696 30.928 30.300 -0.114 0.000 1.085 62 R HN 0.214 nan 8.270 nan 0.000 0.530 63 T N -1.614 112.931 114.554 -0.015 0.000 2.902 63 T HA 0.220 4.576 4.350 0.010 0.000 0.280 63 T C 1.678 176.414 174.700 0.061 0.000 0.992 63 T CA -0.832 61.276 62.100 0.014 0.000 1.015 63 T CB 0.729 69.587 68.868 -0.017 0.000 1.044 63 T HN 0.455 nan 8.240 nan 0.000 0.520 64 L N 0.880 122.131 121.223 0.046 0.000 2.043 64 L HA -0.142 4.204 4.340 0.010 0.000 0.212 64 L C 3.126 180.014 176.870 0.030 0.000 1.075 64 L CA 1.426 56.288 54.840 0.037 0.000 0.752 64 L CB -0.840 41.198 42.059 -0.036 0.000 0.891 64 L HN 0.759 nan 8.230 nan 0.000 0.432 65 S N -0.421 115.279 115.700 -0.001 0.000 2.368 65 S HA -0.191 4.285 4.470 0.010 0.000 0.225 65 S C 1.530 176.119 174.600 -0.018 0.000 1.030 65 S CA 1.385 59.580 58.200 -0.009 0.000 0.999 65 S CB -0.321 62.868 63.200 -0.019 0.000 0.844 65 S HN 0.459 nan 8.310 nan 0.000 0.459 66 D N 0.181 120.539 120.400 -0.070 0.000 2.190 66 D HA -0.109 4.537 4.640 0.010 0.000 0.200 66 D C 0.840 177.025 176.300 -0.192 0.000 0.992 66 D CA 1.181 55.075 54.000 -0.178 0.000 0.854 66 D CB -0.204 40.402 40.800 -0.324 0.000 0.936 66 D HN 0.479 nan 8.370 nan 0.000 0.462 67 Y N 0.197 120.509 120.300 0.020 0.000 2.468 67 Y HA 0.142 4.697 4.550 0.009 0.000 0.268 67 Y C 0.661 176.611 175.900 0.084 0.000 1.177 67 Y CA -0.399 57.738 58.100 0.061 0.000 1.265 67 Y CB -0.593 37.902 38.460 0.059 0.000 1.103 67 Y HN -0.024 nan 8.280 nan 0.000 0.522 68 N N 0.960 119.751 118.700 0.153 0.000 2.740 68 N HA -0.230 4.516 4.740 0.010 0.000 0.248 68 N C -0.909 174.650 175.510 0.081 0.000 1.062 68 N CA -0.047 53.075 53.050 0.120 0.000 0.704 68 N CB -0.960 37.623 38.487 0.160 0.000 0.968 68 N HN 0.268 nan 8.380 nan 0.000 0.547 69 I N 1.830 122.372 120.570 -0.048 0.000 2.297 69 I HA 0.142 4.318 4.170 0.010 0.000 0.291 69 I C 0.605 176.638 176.117 -0.141 0.000 1.033 69 I CA -0.251 60.889 61.300 -0.267 0.000 1.253 69 I CB 1.347 39.089 38.000 -0.431 0.000 1.396 69 I HN 0.208 nan 8.210 nan 0.000 0.476 70 Q N 5.189 124.933 119.800 -0.092 0.000 2.286 70 Q HA 0.371 4.717 4.340 0.010 0.000 0.250 70 Q C -0.363 175.602 176.000 -0.059 0.000 1.021 70 Q CA -0.849 54.926 55.803 -0.047 0.000 0.930 70 Q CB 1.164 29.904 28.738 0.003 0.000 1.266 70 Q HN 0.473 nan 8.270 nan 0.000 0.491 71 K N 0.744 121.118 120.400 -0.044 0.000 2.485 71 K HA -0.081 4.245 4.320 0.010 0.000 0.277 71 K C -0.694 175.900 176.600 -0.010 0.000 0.990 71 K CA 0.637 56.890 56.287 -0.056 0.000 0.994 71 K CB 0.291 32.766 32.500 -0.040 0.000 0.906 71 K HN 0.679 nan 8.250 nan 0.000 0.488 72 E N -0.432 119.749 120.200 -0.032 0.000 3.927 72 E HA -0.167 4.188 4.350 0.010 0.000 0.330 72 E C -0.800 175.951 176.600 0.252 0.000 0.751 72 E CA 0.750 57.253 56.400 0.172 0.000 1.254 72 E CB -1.434 28.406 29.700 0.233 0.000 1.643 72 E HN 0.749 nan 8.360 nan 0.000 0.430 73 S N 0.691 116.447 115.700 0.092 0.000 2.579 73 S HA 0.258 4.733 4.470 0.010 0.000 0.275 73 S C 0.270 174.982 174.600 0.187 0.000 1.345 73 S CA 0.122 58.391 58.200 0.116 0.000 1.031 73 S CB 1.255 64.371 63.200 -0.141 0.000 0.892 73 S HN 0.152 nan 8.310 nan 0.000 0.529 74 T N 3.289 117.999 114.554 0.260 0.000 2.786 74 T HA 0.479 4.834 4.350 0.010 0.000 0.283 74 T C -0.251 174.545 174.700 0.160 0.000 0.992 74 T CA -0.487 61.721 62.100 0.181 0.000 0.954 74 T CB 0.302 69.230 68.868 0.101 0.000 0.934 74 T HN 0.326 nan 8.240 nan 0.000 0.440 75 L N 3.002 124.244 121.223 0.032 0.000 2.360 75 L HA 0.573 4.919 4.340 0.010 0.000 0.271 75 L C -0.186 176.619 176.870 -0.108 0.000 1.057 75 L CA -1.088 53.801 54.840 0.080 0.000 0.803 75 L CB 0.855 42.923 42.059 0.015 0.000 1.207 75 L HN 0.648 nan 8.230 nan 0.000 0.445 76 H N 1.297 120.429 119.070 0.102 0.000 2.459 76 H HA 0.506 5.067 4.556 0.009 0.000 0.332 76 H C -0.839 174.511 175.328 0.036 0.000 1.094 76 H CA -0.537 55.546 56.048 0.059 0.000 1.224 76 H CB 1.882 31.670 29.762 0.044 0.000 1.449 76 H HN 0.246 nan 8.280 nan 0.000 0.484 77 L N 3.981 125.273 121.223 0.115 0.000 2.307 77 L HA 0.581 4.927 4.340 0.010 0.000 0.284 77 L C -1.270 175.638 176.870 0.064 0.000 1.023 77 L CA -0.582 54.298 54.840 0.066 0.000 0.810 77 L CB 1.250 43.331 42.059 0.037 0.000 1.231 77 L HN 0.467 nan 8.230 nan 0.000 0.423 78 V N 5.501 125.442 119.914 0.046 0.000 2.588 78 V HA 0.407 4.532 4.120 0.010 0.000 0.304 78 V C -0.372 175.736 176.094 0.024 0.000 1.042 78 V CA -0.803 61.517 62.300 0.034 0.000 0.877 78 V CB 1.670 33.511 31.823 0.029 0.000 0.996 78 V HN 0.726 nan 8.190 nan 0.000 0.425 79 L N 5.927 127.161 121.223 0.020 0.000 2.380 79 L HA 0.548 4.894 4.340 0.010 0.000 0.273 79 L C 0.360 177.238 176.870 0.012 0.000 1.138 79 L CA 0.403 55.252 54.840 0.015 0.000 0.832 79 L CB 0.492 42.559 42.059 0.013 0.000 1.124 79 L HN 0.860 nan 8.230 nan 0.000 0.454 80 R N 4.694 125.201 120.500 0.011 0.000 2.670 80 R HA 0.641 4.987 4.340 0.010 0.000 0.289 80 R C -1.364 174.941 176.300 0.008 0.000 0.965 80 R CA -0.970 55.136 56.100 0.009 0.000 0.899 80 R CB 0.919 31.225 30.300 0.010 0.000 1.173 80 R HN 0.588 nan 8.270 nan 0.000 0.456 81 L N 3.431 124.658 121.223 0.007 0.000 2.426 81 L HA 0.247 4.593 4.340 0.010 0.000 0.271 81 L C 1.590 178.464 176.870 0.006 0.000 1.169 81 L CA -0.381 54.463 54.840 0.006 0.000 0.836 81 L CB 0.891 42.953 42.059 0.005 0.000 1.112 81 L HN 0.810 nan 8.230 nan 0.000 0.465 82 R N 2.171 122.675 120.500 0.006 0.000 2.140 82 R HA 0.300 4.646 4.340 0.010 0.000 0.213 82 R C 0.927 177.230 176.300 0.005 0.000 1.059 82 R CA 0.343 56.447 56.100 0.006 0.000 1.000 82 R CB -0.372 29.931 30.300 0.005 0.000 0.910 82 R HN 0.790 nan 8.270 nan 0.000 0.455 83 G N 0.222 109.025 108.800 0.005 0.000 2.750 83 G HA2 -0.161 3.805 3.960 0.010 0.000 0.228 83 G HA3 -0.161 3.805 3.960 0.010 0.000 0.228 83 G C 0.100 175.002 174.900 0.004 0.000 1.367 83 G CA -0.625 44.478 45.100 0.004 0.000 0.871 83 G HN 0.563 nan 8.290 nan 0.000 0.560 84 G N 0.000 108.802 108.800 0.003 0.000 5.446 84 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 84 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 84 G CA 0.000 45.102 45.100 0.003 0.000 0.502 84 G HN 0.000 nan 8.290 nan 0.000 0.925