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 2jf5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 1 M C 0.000 176.228 176.300 -0.121 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.081 0.000 0.000 1 M CB 0.000 32.555 32.600 -0.075 0.000 0.000 2 Q N 4.740 124.438 119.800 -0.169 0.000 2.282 2 Q HA 0.819 5.159 4.340 0.000 0.000 0.260 2 Q C -0.844 174.900 176.000 -0.427 0.000 0.964 2 Q CA -0.797 54.841 55.803 -0.276 0.000 0.880 2 Q CB 2.624 31.183 28.738 -0.298 0.000 1.286 2 Q HN 0.726 nan 8.270 nan 0.000 0.445 3 I N -2.165 118.129 120.570 -0.460 0.000 3.108 3 I HA 0.653 4.823 4.170 0.000 0.000 0.312 3 I C -1.211 174.539 176.117 -0.612 0.000 1.095 3 I CA -1.158 59.820 61.300 -0.537 0.000 1.000 3 I CB 1.580 39.421 38.000 -0.264 0.000 1.229 3 I HN 0.320 nan 8.210 nan 0.000 0.454 4 F N 2.061 121.995 119.950 -0.028 0.000 2.492 4 F HA 0.743 5.270 4.527 0.000 0.000 0.327 4 F C -0.232 175.537 175.800 -0.051 0.000 1.079 4 F CA -1.025 56.954 58.000 -0.035 0.000 0.967 4 F CB 2.051 41.032 39.000 -0.032 0.000 1.169 4 F HN 0.109 nan 8.300 nan 0.000 0.472 5 V N 1.945 121.940 119.914 0.135 0.000 2.482 5 V HA 0.329 4.449 4.120 0.000 0.000 0.295 5 V C -0.473 175.612 176.094 -0.015 0.000 1.026 5 V CA -1.186 61.131 62.300 0.028 0.000 0.856 5 V CB 1.638 33.469 31.823 0.014 0.000 1.001 5 V HN 0.563 nan 8.190 nan 0.000 0.424 6 K N 3.792 124.118 120.400 -0.124 0.000 2.338 6 K HA 0.370 4.690 4.320 0.000 0.000 0.290 6 K C 0.674 177.242 176.600 -0.055 0.000 1.069 6 K CA 0.060 56.260 56.287 -0.146 0.000 0.941 6 K CB 0.457 32.738 32.500 -0.364 0.000 1.023 6 K HN 0.965 nan 8.250 nan 0.000 0.477 7 T N 0.392 114.935 114.554 -0.018 0.000 2.814 7 T HA 0.188 4.538 4.350 0.000 0.000 0.284 7 T C 1.522 176.231 174.700 0.016 0.000 0.998 7 T CA -0.679 61.424 62.100 0.004 0.000 0.935 7 T CB 0.378 69.249 68.868 0.005 0.000 1.167 7 T HN 0.458 nan 8.240 nan 0.000 0.545 8 L N 0.604 121.838 121.223 0.018 0.000 2.265 8 L HA -0.034 4.306 4.340 0.000 0.000 0.215 8 L C 2.955 179.835 176.870 0.016 0.000 1.117 8 L CA 1.627 56.479 54.840 0.020 0.000 0.782 8 L CB -1.129 40.940 42.059 0.016 0.000 0.914 8 L HN 0.972 nan 8.230 nan 0.000 0.441 9 T N -4.290 110.271 114.554 0.011 0.000 3.081 9 T HA 0.204 4.554 4.350 0.000 0.000 0.255 9 T C 1.528 176.233 174.700 0.008 0.000 1.113 9 T CA 0.612 62.717 62.100 0.009 0.000 1.082 9 T CB 0.599 69.470 68.868 0.005 0.000 0.939 9 T HN 0.467 nan 8.240 nan 0.000 0.506 10 G N 1.185 109.991 108.800 0.010 0.000 2.194 10 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 10 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 10 G C 0.086 174.983 174.900 -0.006 0.000 0.987 10 G CA 0.036 45.142 45.100 0.009 0.000 0.635 10 G HN 0.653 nan 8.290 nan 0.000 0.520 11 K N 0.440 120.835 120.400 -0.008 0.000 2.120 11 K HA 0.560 4.880 4.320 0.000 0.000 0.245 11 K C -0.124 176.463 176.600 -0.021 0.000 1.024 11 K CA 0.276 56.554 56.287 -0.015 0.000 0.906 11 K CB 0.570 33.066 32.500 -0.007 0.000 1.051 11 K HN 0.082 nan 8.250 nan 0.000 0.491 12 T N 1.915 116.454 114.554 -0.026 0.000 2.792 12 T HA 0.439 4.789 4.350 0.000 0.000 0.280 12 T C -0.168 174.547 174.700 0.025 0.000 0.990 12 T CA -0.732 61.356 62.100 -0.020 0.000 0.960 12 T CB 0.406 69.227 68.868 -0.080 0.000 0.939 12 T HN 0.490 nan 8.240 nan 0.000 0.439 13 I N -0.135 120.472 120.570 0.063 0.000 2.863 13 I HA 0.811 4.981 4.170 0.000 0.000 0.311 13 I C -0.564 175.652 176.117 0.165 0.000 1.026 13 I CA -0.816 60.535 61.300 0.085 0.000 1.077 13 I CB 2.261 40.287 38.000 0.045 0.000 1.262 13 I HN 0.343 nan 8.210 nan 0.000 0.461 14 T N 4.983 119.618 114.554 0.135 0.000 2.807 14 T HA 0.626 4.976 4.350 0.000 0.000 0.279 14 T C -0.332 174.362 174.700 -0.010 0.000 0.993 14 T CA -0.440 61.719 62.100 0.098 0.000 0.970 14 T CB 1.385 70.330 68.868 0.129 0.000 0.950 14 T HN 0.381 nan 8.240 nan 0.000 0.441 15 L N 2.290 123.463 121.223 -0.082 0.000 2.334 15 L HA 0.594 4.934 4.340 0.000 0.000 0.276 15 L C 0.096 176.902 176.870 -0.107 0.000 1.014 15 L CA -1.129 53.664 54.840 -0.077 0.000 0.815 15 L CB 1.754 43.771 42.059 -0.070 0.000 1.268 15 L HN 0.483 nan 8.230 nan 0.000 0.428 16 E N 2.663 122.819 120.200 -0.074 0.000 2.152 16 E HA 0.458 4.808 4.350 0.000 0.000 0.285 16 E C -0.952 175.608 176.600 -0.068 0.000 1.043 16 E CA -0.382 55.974 56.400 -0.073 0.000 0.839 16 E CB 1.095 30.766 29.700 -0.049 0.000 1.069 16 E HN 0.362 nan 8.360 nan 0.000 0.399 17 V N 1.203 121.070 119.914 -0.079 0.000 3.141 17 V HA 0.725 4.845 4.120 0.000 0.000 0.312 17 V C -0.678 175.380 176.094 -0.060 0.000 1.157 17 V CA -0.990 61.268 62.300 -0.069 0.000 1.041 17 V CB 1.786 33.559 31.823 -0.084 0.000 1.071 17 V HN 0.731 nan 8.190 nan 0.000 0.441 18 E N 0.956 121.126 120.200 -0.050 0.000 2.277 18 E HA 0.567 4.917 4.350 0.000 0.000 0.266 18 E C -2.367 174.207 176.600 -0.043 0.000 0.901 18 E CA -2.043 54.331 56.400 -0.043 0.000 0.782 18 E CB 2.249 31.930 29.700 -0.032 0.000 1.228 18 E HN 0.419 nan 8.360 nan 0.000 0.424 19 P HA -0.136 nan 4.420 nan 0.000 0.218 19 P C 0.786 178.068 177.300 -0.030 0.000 1.146 19 P CA 1.010 64.088 63.100 -0.038 0.000 0.813 19 P CB 0.192 31.873 31.700 -0.031 0.000 0.778 20 S N -1.236 114.449 115.700 -0.025 0.000 2.556 20 S HA 0.060 4.530 4.470 0.000 0.000 0.216 20 S C 0.553 175.144 174.600 -0.014 0.000 0.970 20 S CA -0.274 57.915 58.200 -0.018 0.000 0.912 20 S CB -0.456 62.734 63.200 -0.017 0.000 0.790 20 S HN 0.158 nan 8.310 nan 0.000 0.504 21 D N 3.846 124.235 120.400 -0.019 0.000 2.488 21 D HA 0.033 4.673 4.640 0.000 0.000 0.238 21 D C 0.773 177.071 176.300 -0.004 0.000 1.138 21 D CA 0.685 54.675 54.000 -0.016 0.000 0.873 21 D CB 0.898 41.682 40.800 -0.026 0.000 1.183 21 D HN 0.324 nan 8.370 nan 0.000 0.458 22 T N -0.258 114.297 114.554 0.003 0.000 2.828 22 T HA 0.122 4.472 4.350 0.000 0.000 0.290 22 T C 1.936 176.647 174.700 0.019 0.000 1.019 22 T CA -0.937 61.175 62.100 0.019 0.000 1.031 22 T CB 0.805 69.684 68.868 0.018 0.000 1.001 22 T HN 0.158 nan 8.240 nan 0.000 0.531 23 I N 0.842 121.436 120.570 0.040 0.000 2.264 23 I HA -0.137 4.033 4.170 0.000 0.000 0.248 23 I C 2.491 178.613 176.117 0.010 0.000 1.111 23 I CA 1.452 62.766 61.300 0.023 0.000 1.382 23 I CB -1.536 36.489 38.000 0.042 0.000 1.060 23 I HN 0.808 nan 8.210 nan 0.000 0.418 24 E N 0.750 120.959 120.200 0.015 0.000 2.085 24 E HA -0.231 4.119 4.350 0.000 0.000 0.194 24 E C 1.921 178.522 176.600 0.001 0.000 0.994 24 E CA 1.233 57.638 56.400 0.008 0.000 0.801 24 E CB -0.140 29.567 29.700 0.010 0.000 0.743 24 E HN 0.492 nan 8.360 nan 0.000 0.453 25 N N 0.411 119.110 118.700 -0.001 0.000 2.084 25 N HA -0.132 4.608 4.740 0.000 0.000 0.190 25 N C 1.934 177.436 175.510 -0.014 0.000 1.030 25 N CA 0.897 53.942 53.050 -0.008 0.000 0.849 25 N CB -0.461 38.020 38.487 -0.010 0.000 1.012 25 N HN -0.002 nan 8.380 nan 0.000 0.423 26 V N 1.460 121.363 119.914 -0.017 0.000 2.332 26 V HA -0.224 3.896 4.120 0.000 0.000 0.248 26 V C 2.152 178.236 176.094 -0.018 0.000 1.055 26 V CA 1.531 63.816 62.300 -0.025 0.000 1.038 26 V CB -0.408 31.393 31.823 -0.036 0.000 0.651 26 V HN 0.322 nan 8.190 nan 0.000 0.450 27 K N 0.196 120.590 120.400 -0.011 0.000 2.057 27 K HA -0.136 4.184 4.320 0.000 0.000 0.207 27 K C 2.313 178.910 176.600 -0.005 0.000 1.049 27 K CA 1.464 57.748 56.287 -0.006 0.000 0.931 27 K CB -0.431 32.069 32.500 -0.001 0.000 0.714 27 K HN 0.485 nan 8.250 nan 0.000 0.440 28 A N 1.750 124.566 122.820 -0.005 0.000 1.933 28 A HA -0.206 4.114 4.320 0.000 0.000 0.218 28 A C 1.843 179.423 177.584 -0.007 0.000 1.175 28 A CA 1.571 53.605 52.037 -0.005 0.000 0.628 28 A CB -0.260 18.736 19.000 -0.005 0.000 0.814 28 A HN 0.204 nan 8.150 nan 0.000 0.444 29 K N -0.491 119.902 120.400 -0.011 0.000 2.097 29 K HA 0.038 4.358 4.320 0.000 0.000 0.205 29 K C 1.681 178.275 176.600 -0.009 0.000 1.050 29 K CA 1.343 57.622 56.287 -0.013 0.000 0.938 29 K CB -0.298 32.190 32.500 -0.021 0.000 0.718 29 K HN 0.510 nan 8.250 nan 0.000 0.442 30 I N 1.922 122.487 120.570 -0.008 0.000 2.315 30 I HA -0.312 3.858 4.170 0.000 0.000 0.248 30 I C 2.606 178.723 176.117 -0.000 0.000 1.117 30 I CA 1.286 62.584 61.300 -0.003 0.000 1.404 30 I CB -0.267 37.732 38.000 -0.002 0.000 1.071 30 I HN 0.255 nan 8.210 nan 0.000 0.419 31 Q N 0.297 120.096 119.800 -0.001 0.000 2.230 31 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 31 Q C 1.308 177.308 176.000 0.000 0.000 0.963 31 Q CA 1.498 57.301 55.803 0.001 0.000 0.866 31 Q CB -0.316 28.423 28.738 0.001 0.000 0.931 31 Q HN 0.348 nan 8.270 nan 0.000 0.452 32 D N 1.359 121.759 120.400 -0.001 0.000 2.117 32 D HA -0.103 4.537 4.640 0.000 0.000 0.197 32 D C 1.529 177.829 176.300 0.001 0.000 0.987 32 D CA 1.370 55.370 54.000 -0.001 0.000 0.829 32 D CB 0.053 40.852 40.800 -0.003 0.000 0.961 32 D HN 0.319 nan 8.370 nan 0.000 0.460 33 K N -0.225 120.176 120.400 0.001 0.000 2.137 33 K HA 0.029 4.349 4.320 0.000 0.000 0.202 33 K C 1.659 178.262 176.600 0.004 0.000 1.052 33 K CA 0.691 56.980 56.287 0.004 0.000 0.961 33 K CB 0.398 32.901 32.500 0.006 0.000 0.741 33 K HN -0.046 nan 8.250 nan 0.000 0.452 34 E N -1.042 119.161 120.200 0.004 0.000 2.389 34 E HA 0.079 4.429 4.350 0.000 0.000 0.199 34 E C 0.888 177.491 176.600 0.004 0.000 0.978 34 E CA 0.645 57.048 56.400 0.005 0.000 0.912 34 E CB 1.069 30.773 29.700 0.006 0.000 0.907 34 E HN 0.378 nan 8.360 nan 0.000 0.494 35 G N 2.057 110.859 108.800 0.004 0.000 2.160 35 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 35 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 35 G C 0.083 174.985 174.900 0.004 0.000 1.008 35 G CA 0.381 45.483 45.100 0.003 0.000 0.724 35 G HN 0.172 nan 8.290 nan 0.000 0.514 36 I N 1.868 122.441 120.570 0.005 0.000 2.304 36 I HA 0.382 4.553 4.170 0.000 0.000 0.291 36 I C -1.775 174.345 176.117 0.005 0.000 1.018 36 I CA -2.507 58.796 61.300 0.005 0.000 1.260 36 I CB 1.322 39.327 38.000 0.007 0.000 1.390 36 I HN -0.154 nan 8.210 nan 0.000 0.475 37 P HA 0.093 nan 4.420 nan 0.000 0.269 37 P C -2.104 175.199 177.300 0.005 0.000 1.209 37 P CA -1.104 61.998 63.100 0.004 0.000 0.776 37 P CB 0.115 31.818 31.700 0.004 0.000 0.876 38 P HA -0.166 nan 4.420 nan 0.000 0.218 38 P C 1.063 178.367 177.300 0.006 0.000 1.149 38 P CA 1.310 64.413 63.100 0.005 0.000 0.817 38 P CB -0.011 31.691 31.700 0.004 0.000 0.785 39 D N -0.736 119.668 120.400 0.006 0.000 2.263 39 D HA -0.141 4.499 4.640 0.000 0.000 0.208 39 D C 1.535 177.840 176.300 0.008 0.000 0.971 39 D CA 1.023 55.027 54.000 0.007 0.000 0.867 39 D CB -0.220 40.584 40.800 0.007 0.000 0.929 39 D HN 0.215 nan 8.370 nan 0.000 0.492 40 Q N -0.640 119.165 119.800 0.007 0.000 2.280 40 Q HA 0.148 4.488 4.340 0.000 0.000 0.201 40 Q C -0.130 175.876 176.000 0.009 0.000 0.890 40 Q CA -0.052 55.756 55.803 0.008 0.000 0.947 40 Q CB 0.698 29.441 28.738 0.007 0.000 1.081 40 Q HN 0.344 nan 8.270 nan 0.000 0.502 41 Q N 0.992 120.798 119.800 0.009 0.000 2.241 41 Q HA 0.400 4.741 4.340 0.000 0.000 0.254 41 Q C -0.642 175.365 176.000 0.011 0.000 0.917 41 Q CA -0.359 55.450 55.803 0.010 0.000 0.919 41 Q CB 1.799 30.542 28.738 0.008 0.000 1.237 41 Q HN 0.006 nan 8.270 nan 0.000 0.434 42 R N 3.152 123.661 120.500 0.014 0.000 2.437 42 R HA 0.469 4.809 4.340 0.000 0.000 0.310 42 R C -1.454 174.856 176.300 0.017 0.000 0.955 42 R CA -0.401 55.707 56.100 0.013 0.000 0.851 42 R CB 0.760 31.068 30.300 0.014 0.000 1.161 42 R HN 0.592 nan 8.270 nan 0.000 0.446 43 L N 5.718 126.945 121.223 0.006 0.000 2.307 43 L HA 0.517 4.857 4.340 0.000 0.000 0.284 43 L C -0.538 176.336 176.870 0.008 0.000 1.023 43 L CA -1.024 53.822 54.840 0.009 0.000 0.810 43 L CB 1.705 43.753 42.059 -0.018 0.000 1.231 43 L HN 0.545 nan 8.230 nan 0.000 0.423 44 I N 3.598 124.205 120.570 0.062 0.000 2.465 44 I HA 0.402 4.572 4.170 0.000 0.000 0.291 44 I C -0.809 175.414 176.117 0.176 0.000 1.014 44 I CA -0.457 60.884 61.300 0.070 0.000 1.093 44 I CB 1.715 39.744 38.000 0.048 0.000 1.267 44 I HN 0.364 nan 8.210 nan 0.000 0.431 45 F N 5.255 125.173 119.950 -0.052 0.000 2.561 45 F HA 0.675 5.202 4.527 0.000 0.000 0.313 45 F C 0.652 176.446 175.800 -0.010 0.000 1.126 45 F CA -0.536 57.455 58.000 -0.016 0.000 0.918 45 F CB 1.823 40.781 39.000 -0.071 0.000 1.199 45 F HN 0.724 nan 8.300 nan 0.000 0.444 46 A N 3.967 126.365 122.820 -0.704 0.000 2.704 46 A HA 0.123 4.443 4.320 0.000 0.000 0.299 46 A C 1.749 179.177 177.584 -0.260 0.000 1.507 46 A CA 1.613 53.302 52.037 -0.581 0.000 0.776 46 A CB -2.176 16.346 19.000 -0.797 0.000 1.027 46 A HN 2.766 nan 8.150 nan 0.000 0.475 47 G N -1.877 106.815 108.800 -0.181 0.000 2.245 47 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 47 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 47 G C 0.244 175.105 174.900 -0.065 0.000 0.985 47 G CA 1.260 46.288 45.100 -0.119 0.000 0.625 47 G HN 1.161 nan 8.290 nan 0.000 0.536 48 K N 0.696 121.069 120.400 -0.044 0.000 2.143 48 K HA 0.463 4.783 4.320 0.000 0.000 0.272 48 K C 0.388 176.981 176.600 -0.012 0.000 1.001 48 K CA -0.484 55.803 56.287 -0.000 0.000 0.915 48 K CB 1.265 33.795 32.500 0.050 0.000 1.047 48 K HN 0.327 nan 8.250 nan 0.000 0.458 49 Q N 3.301 123.099 119.800 -0.003 0.000 2.304 49 Q HA 0.160 4.500 4.340 0.000 0.000 0.260 49 Q C -1.009 174.953 176.000 -0.062 0.000 0.965 49 Q CA -0.279 55.514 55.803 -0.017 0.000 0.898 49 Q CB 0.539 29.283 28.738 0.011 0.000 1.196 49 Q HN 0.450 nan 8.270 nan 0.000 0.402 50 L N 3.805 124.944 121.223 -0.139 0.000 2.312 50 L HA 0.379 4.719 4.340 0.000 0.000 0.281 50 L C -0.031 176.833 176.870 -0.009 0.000 1.070 50 L CA -0.786 53.886 54.840 -0.279 0.000 0.805 50 L CB 1.162 42.980 42.059 -0.402 0.000 1.174 50 L HN 0.593 nan 8.230 nan 0.000 0.434 51 E N 1.511 121.819 120.200 0.180 0.000 2.231 51 E HA 0.118 4.468 4.350 0.000 0.000 0.277 51 E C -0.091 176.589 176.600 0.133 0.000 0.999 51 E CA -0.575 55.918 56.400 0.155 0.000 0.827 51 E CB 1.685 31.483 29.700 0.164 0.000 1.101 51 E HN 0.451 nan 8.360 nan 0.000 0.393 52 D N 2.435 122.880 120.400 0.076 0.000 2.116 52 D HA -0.141 4.499 4.640 0.000 0.000 0.193 52 D C 1.586 177.918 176.300 0.055 0.000 0.998 52 D CA 1.770 55.802 54.000 0.054 0.000 0.836 52 D CB -0.100 40.721 40.800 0.034 0.000 0.951 52 D HN 0.697 nan 8.370 nan 0.000 0.449 53 G N -0.112 108.719 108.800 0.051 0.000 2.920 53 G HA2 -0.047 3.913 3.960 0.000 0.000 0.208 53 G HA3 -0.047 3.913 3.960 0.000 0.000 0.208 53 G C 0.600 175.523 174.900 0.037 0.000 1.159 53 G CA -0.189 44.932 45.100 0.036 0.000 0.784 53 G HN 0.137 nan 8.290 nan 0.000 0.535 54 R N 0.210 120.754 120.500 0.074 0.000 2.549 54 R HA 0.492 4.832 4.340 0.000 0.000 0.267 54 R C 0.205 176.557 176.300 0.087 0.000 1.045 54 R CA -0.253 55.878 56.100 0.053 0.000 1.115 54 R CB 0.552 30.869 30.300 0.029 0.000 1.121 54 R HN 0.169 nan 8.270 nan 0.000 0.543 55 T N -2.104 112.472 114.554 0.036 0.000 2.944 55 T HA 0.283 4.633 4.350 0.000 0.000 0.284 55 T C 1.604 176.367 174.700 0.105 0.000 1.010 55 T CA -0.926 61.202 62.100 0.047 0.000 1.025 55 T CB 0.841 69.710 68.868 0.000 0.000 1.079 55 T HN 0.463 nan 8.240 nan 0.000 0.516 56 L N 1.187 122.444 121.223 0.056 0.000 2.013 56 L HA -0.158 4.182 4.340 0.000 0.000 0.212 56 L C 3.182 180.064 176.870 0.020 0.000 1.073 56 L CA 1.989 56.842 54.840 0.022 0.000 0.753 56 L CB -1.026 40.998 42.059 -0.059 0.000 0.890 56 L HN 0.925 nan 8.230 nan 0.000 0.432 57 S N -0.927 114.769 115.700 -0.006 0.000 2.382 57 S HA -0.202 4.268 4.470 0.000 0.000 0.228 57 S C 1.545 176.132 174.600 -0.022 0.000 1.027 57 S CA 1.289 59.481 58.200 -0.014 0.000 0.991 57 S CB -0.571 62.616 63.200 -0.020 0.000 0.823 57 S HN 0.386 nan 8.310 nan 0.000 0.469 58 D N 1.096 121.458 120.400 -0.062 0.000 2.172 58 D HA -0.123 4.517 4.640 0.000 0.000 0.196 58 D C 0.940 177.103 176.300 -0.227 0.000 0.999 58 D CA 1.300 55.191 54.000 -0.180 0.000 0.856 58 D CB -0.361 40.250 40.800 -0.315 0.000 0.934 58 D HN 0.608 nan 8.370 nan 0.000 0.453 59 Y N -0.193 120.105 120.300 -0.003 0.000 2.493 59 Y HA 0.106 4.656 4.550 0.000 0.000 0.275 59 Y C 0.613 176.546 175.900 0.055 0.000 1.183 59 Y CA -0.478 57.645 58.100 0.039 0.000 1.258 59 Y CB -0.275 38.198 38.460 0.021 0.000 1.108 59 Y HN -0.174 nan 8.280 nan 0.000 0.521 60 N N 1.246 120.016 118.700 0.117 0.000 2.708 60 N HA -0.248 4.492 4.740 0.000 0.000 0.251 60 N C -0.827 174.710 175.510 0.045 0.000 1.017 60 N CA 0.346 53.449 53.050 0.087 0.000 0.742 60 N CB -1.300 37.259 38.487 0.120 0.000 0.943 60 N HN 0.420 nan 8.380 nan 0.000 0.539 61 I N 1.186 121.685 120.570 -0.119 0.000 2.363 61 I HA 0.024 4.194 4.170 0.000 0.000 0.292 61 I C 1.091 177.108 176.117 -0.166 0.000 1.075 61 I CA -0.001 61.083 61.300 -0.359 0.000 1.333 61 I CB 0.465 38.106 38.000 -0.599 0.000 1.415 61 I HN 0.243 nan 8.210 nan 0.000 0.502 62 Q N 5.028 124.775 119.800 -0.088 0.000 2.427 62 Q HA 0.404 4.745 4.340 0.000 0.000 0.232 62 Q C -0.424 175.539 176.000 -0.062 0.000 1.018 62 Q CA -1.252 54.524 55.803 -0.045 0.000 0.965 62 Q CB 1.144 29.888 28.738 0.011 0.000 1.232 62 Q HN 0.414 nan 8.270 nan 0.000 0.510 63 K N 0.691 121.059 120.400 -0.053 0.000 2.436 63 K HA -0.004 4.316 4.320 0.000 0.000 0.275 63 K C -0.350 176.225 176.600 -0.042 0.000 0.999 63 K CA 0.148 56.387 56.287 -0.081 0.000 0.980 63 K CB 0.231 32.691 32.500 -0.066 0.000 0.919 63 K HN 0.600 nan 8.250 nan 0.000 0.484 64 E N -0.784 119.338 120.200 -0.131 0.000 3.673 64 E HA -0.218 4.132 4.350 0.000 0.000 0.309 64 E C -0.829 175.892 176.600 0.202 0.000 0.819 64 E CA 0.791 57.209 56.400 0.031 0.000 1.111 64 E CB -1.337 28.514 29.700 0.250 0.000 1.561 64 E HN 0.708 nan 8.360 nan 0.000 0.450 65 S N 0.989 116.739 115.700 0.084 0.000 2.560 65 S HA 0.149 4.619 4.470 0.000 0.000 0.284 65 S C 0.282 175.026 174.600 0.240 0.000 1.327 65 S CA 0.251 58.568 58.200 0.195 0.000 1.055 65 S CB 1.103 64.312 63.200 0.015 0.000 0.868 65 S HN 0.136 nan 8.310 nan 0.000 0.506 66 T N 4.273 119.031 114.554 0.339 0.000 2.767 66 T HA 0.447 4.797 4.350 0.000 0.000 0.284 66 T C -0.451 174.412 174.700 0.271 0.000 0.973 66 T CA -0.597 61.659 62.100 0.259 0.000 0.996 66 T CB 0.436 69.399 68.868 0.158 0.000 0.927 66 T HN 0.159 nan 8.240 nan 0.000 0.456 67 L N 3.428 124.737 121.223 0.143 0.000 2.343 67 L HA 0.390 4.730 4.340 0.000 0.000 0.275 67 L C 0.468 177.355 176.870 0.028 0.000 1.056 67 L CA -0.453 54.480 54.840 0.155 0.000 0.804 67 L CB 0.760 42.855 42.059 0.061 0.000 1.203 67 L HN 0.616 nan 8.230 nan 0.000 0.440 68 H N 2.984 122.101 119.070 0.079 0.000 2.504 68 H HA 0.351 4.907 4.556 0.000 0.000 0.322 68 H C -0.831 174.514 175.328 0.029 0.000 1.055 68 H CA -0.870 55.207 56.048 0.048 0.000 1.231 68 H CB 2.249 32.031 29.762 0.033 0.000 1.417 68 H HN 0.328 nan 8.280 nan 0.000 0.472 69 L N 4.604 125.886 121.223 0.099 0.000 2.292 69 L HA 0.333 4.673 4.340 0.000 0.000 0.284 69 L C -0.914 175.996 176.870 0.066 0.000 1.065 69 L CA -0.268 54.610 54.840 0.063 0.000 0.806 69 L CB 0.900 42.979 42.059 0.033 0.000 1.175 69 L HN 0.296 nan 8.230 nan 0.000 0.431 70 V N 5.372 125.316 119.914 0.049 0.000 2.823 70 V HA 0.395 4.515 4.120 0.000 0.000 0.312 70 V C -0.495 175.613 176.094 0.024 0.000 1.072 70 V CA -0.866 61.456 62.300 0.037 0.000 0.937 70 V CB 1.917 33.758 31.823 0.032 0.000 1.013 70 V HN 0.709 nan 8.190 nan 0.000 0.430 71 L N 4.280 125.515 121.223 0.019 0.000 2.367 71 L HA 0.420 4.760 4.340 0.000 0.000 0.275 71 L C 0.495 177.372 176.870 0.012 0.000 1.129 71 L CA 0.351 55.200 54.840 0.015 0.000 0.839 71 L CB 0.515 42.581 42.059 0.012 0.000 1.133 71 L HN 0.715 nan 8.230 nan 0.000 0.453 72 R N 5.809 126.315 120.500 0.011 0.000 2.230 72 R HA 0.352 4.692 4.340 0.000 0.000 0.337 72 R C -1.572 174.734 176.300 0.008 0.000 1.063 72 R CA -0.745 55.361 56.100 0.010 0.000 0.935 72 R CB 0.344 30.650 30.300 0.010 0.000 1.121 72 R HN 0.492 nan 8.270 nan 0.000 0.486 73 L N 5.693 126.921 121.223 0.008 0.000 2.272 73 L HA 0.377 4.717 4.340 0.000 0.000 0.289 73 L C 0.826 177.700 176.870 0.006 0.000 1.032 73 L CA -0.082 54.762 54.840 0.007 0.000 0.810 73 L CB 1.447 43.510 42.059 0.006 0.000 1.205 73 L HN 0.690 nan 8.230 nan 0.000 0.422 74 R N 2.062 122.565 120.500 0.006 0.000 2.609 74 R HA 0.235 4.575 4.340 0.000 0.000 0.326 74 R C 0.882 177.185 176.300 0.005 0.000 1.090 74 R CA -0.276 55.828 56.100 0.006 0.000 1.072 74 R CB 0.679 30.982 30.300 0.006 0.000 1.330 74 R HN 0.767 nan 8.270 nan 0.000 0.572 75 G N 0.000 108.803 108.800 0.005 0.000 5.446 75 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 75 G CA 0.000 45.102 45.100 0.004 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925