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 3ofr_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 E N 1.353 121.565 120.200 0.020 0.000 1.999 2 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 2 E C -0.068 176.549 176.600 0.028 0.000 0.995 2 E CA 1.708 58.123 56.400 0.026 0.000 0.825 2 E CB -0.004 29.713 29.700 0.029 0.000 0.777 2 E HN 0.852 nan 8.360 nan 0.000 0.459 3 T N 0.825 115.396 114.554 0.028 0.000 0.587 3 T HA -0.153 4.197 4.350 -0.000 0.000 0.768 3 T C -0.410 174.308 174.700 0.030 0.000 0.992 3 T CA 0.542 62.659 62.100 0.028 0.000 4.050 3 T CB -1.186 67.698 68.868 0.027 0.000 2.287 3 T HN 0.371 nan 8.240 nan 0.000 0.395 4 I N 1.898 122.484 120.570 0.028 0.000 3.074 4 I HA 0.940 5.110 4.170 -0.000 0.000 0.310 4 I C -0.736 175.389 176.117 0.012 0.000 1.153 4 I CA -1.113 60.202 61.300 0.025 0.000 0.993 4 I CB 2.027 40.050 38.000 0.039 0.000 1.237 4 I HN 1.098 nan 8.210 nan 0.000 0.443 5 A N 3.821 126.642 122.820 0.002 0.000 2.486 5 A HA 0.800 5.120 4.320 -0.000 0.000 0.300 5 A C -1.233 176.340 177.584 -0.018 0.000 1.048 5 A CA -0.656 51.376 52.037 -0.008 0.000 0.696 5 A CB 1.784 20.778 19.000 -0.009 0.000 1.278 5 A HN 0.899 nan 8.150 nan 0.000 0.405 6 K N 1.085 121.477 120.400 -0.013 0.000 2.536 6 K HA 0.599 4.919 4.320 -0.000 0.000 0.269 6 K C -1.691 174.944 176.600 0.059 0.000 0.965 6 K CA -0.887 55.396 56.287 -0.007 0.000 0.860 6 K CB 1.751 34.220 32.500 -0.052 0.000 1.423 6 K HN 0.631 nan 8.250 nan 0.000 0.438 7 H N 1.799 120.848 119.070 -0.035 0.000 2.718 7 H HA 0.379 4.935 4.556 -0.000 0.000 0.295 7 H C -1.178 174.171 175.328 0.035 0.000 1.051 7 H CA -0.740 55.307 56.048 -0.001 0.000 1.260 7 H CB 0.614 30.369 29.762 -0.013 0.000 1.403 7 H HN 0.539 nan 8.280 nan 0.000 0.488 8 R N 3.424 124.136 120.500 0.353 0.000 2.407 8 R HA 0.297 4.637 4.340 -0.000 0.000 0.303 8 R C -0.126 176.316 176.300 0.236 0.000 0.981 8 R CA -0.691 55.589 56.100 0.300 0.000 0.905 8 R CB 1.011 31.381 30.300 0.118 0.000 1.099 8 R HN 0.777 nan 8.270 nan 0.000 0.459 9 H N -1.155 117.958 119.070 0.071 0.000 3.164 9 H HA -0.128 4.428 4.556 -0.000 0.000 0.223 9 H C -0.260 174.969 175.328 -0.165 0.000 1.177 9 H CA 0.293 56.298 56.048 -0.073 0.000 1.120 9 H CB -1.547 28.252 29.762 0.061 0.000 1.192 9 H HN 0.867 nan 8.280 nan 0.000 0.313 10 A N 1.475 124.091 122.820 -0.339 0.000 2.591 10 A HA 0.061 4.381 4.320 -0.000 0.000 0.244 10 A C 1.076 178.522 177.584 -0.231 0.000 1.031 10 A CA 0.534 52.250 52.037 -0.535 0.000 0.767 10 A CB -0.100 18.490 19.000 -0.683 0.000 0.942 10 A HN 0.378 nan 8.150 nan 0.000 0.514 11 R N 1.980 122.400 120.500 -0.133 0.000 4.138 11 R HA 0.337 4.677 4.340 -0.000 0.000 0.206 11 R C -0.087 176.169 176.300 -0.072 0.000 1.667 11 R CA 0.411 56.468 56.100 -0.071 0.000 1.481 11 R CB -0.010 30.275 30.300 -0.025 0.000 1.388 11 R HN 0.647 nan 8.270 nan 0.000 0.776 12 S N -1.517 114.125 115.700 -0.096 0.000 2.596 12 S HA 0.195 4.665 4.470 -0.000 0.000 0.270 12 S C 0.913 175.464 174.600 -0.082 0.000 1.155 12 S CA -0.514 57.641 58.200 -0.075 0.000 0.827 12 S CB 1.173 64.327 63.200 -0.076 0.000 1.130 12 S HN 0.379 nan 8.310 nan 0.000 0.467 13 S N 2.632 118.296 115.700 -0.060 0.000 2.349 13 S HA 0.305 4.775 4.470 -0.000 0.000 0.216 13 S C 1.348 175.908 174.600 -0.067 0.000 1.033 13 S CA 1.564 59.730 58.200 -0.056 0.000 1.021 13 S CB -0.763 62.415 63.200 -0.037 0.000 0.968 13 S HN 2.007 nan 8.310 nan 0.000 0.426 14 A N 0.269 123.055 122.820 -0.056 0.000 3.568 14 A HA -0.067 4.253 4.320 -0.000 0.000 0.179 14 A C 1.711 179.279 177.584 -0.027 0.000 1.298 14 A CA 0.977 52.985 52.037 -0.049 0.000 1.176 14 A CB -1.690 17.282 19.000 -0.045 0.000 0.817 14 A HN 0.446 nan 8.150 nan 0.000 0.393 15 Q N 0.611 120.400 119.800 -0.019 0.000 2.224 15 Q HA -0.311 4.029 4.340 -0.000 0.000 0.213 15 Q C 1.735 177.728 176.000 -0.011 0.000 0.998 15 Q CA 2.749 58.546 55.803 -0.010 0.000 0.895 15 Q CB -0.247 28.485 28.738 -0.010 0.000 0.926 15 Q HN 0.777 nan 8.270 nan 0.000 0.417 16 K N -0.881 119.508 120.400 -0.019 0.000 2.137 16 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 16 K C 2.043 178.632 176.600 -0.018 0.000 1.052 16 K CA 1.031 57.308 56.287 -0.017 0.000 0.961 16 K CB 0.251 32.738 32.500 -0.021 0.000 0.741 16 K HN 0.059 nan 8.250 nan 0.000 0.452 17 V N 1.656 121.553 119.914 -0.028 0.000 2.548 17 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 17 V C 2.054 178.138 176.094 -0.017 0.000 1.055 17 V CA 1.482 63.764 62.300 -0.030 0.000 1.065 17 V CB -0.438 31.353 31.823 -0.053 0.000 0.681 17 V HN 0.238 nan 8.190 nan 0.000 0.462 18 R N -0.736 119.758 120.500 -0.010 0.000 2.148 18 R HA -0.091 4.249 4.340 -0.000 0.000 0.227 18 R C 2.127 178.432 176.300 0.008 0.000 1.103 18 R CA 0.919 57.022 56.100 0.005 0.000 0.983 18 R CB -0.330 29.977 30.300 0.013 0.000 0.874 18 R HN 0.320 nan 8.270 nan 0.000 0.451 19 L N -0.025 121.200 121.223 0.003 0.000 2.056 19 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 19 L C 2.065 178.941 176.870 0.009 0.000 1.078 19 L CA 1.459 56.303 54.840 0.006 0.000 0.749 19 L CB -0.194 41.867 42.059 0.003 0.000 0.901 19 L HN -0.056 nan 8.230 nan 0.000 0.433 20 V N -0.802 119.116 119.914 0.006 0.000 2.283 20 V HA -0.228 3.892 4.120 -0.000 0.000 0.243 20 V C 2.664 178.766 176.094 0.013 0.000 1.039 20 V CA 1.421 63.727 62.300 0.009 0.000 1.016 20 V CB -1.117 30.709 31.823 0.005 0.000 0.650 20 V HN 0.509 nan 8.190 nan 0.000 0.449 21 A N 0.235 123.061 122.820 0.010 0.000 1.958 21 A HA -0.310 4.010 4.320 -0.000 0.000 0.221 21 A C 1.867 179.466 177.584 0.025 0.000 1.178 21 A CA 2.327 54.373 52.037 0.015 0.000 0.642 21 A CB -0.680 18.327 19.000 0.012 0.000 0.816 21 A HN 0.587 nan 8.150 nan 0.000 0.453 22 D N -0.307 120.108 120.400 0.025 0.000 2.269 22 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 22 D C 1.763 178.078 176.300 0.024 0.000 0.963 22 D CA 0.551 54.567 54.000 0.027 0.000 0.864 22 D CB -0.290 40.525 40.800 0.024 0.000 0.936 22 D HN 0.497 nan 8.370 nan 0.000 0.505 23 L N -0.023 121.213 121.223 0.022 0.000 2.131 23 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 23 L C 1.898 178.782 176.870 0.024 0.000 1.092 23 L CA 0.568 55.422 54.840 0.022 0.000 0.759 23 L CB -0.042 42.031 42.059 0.024 0.000 0.903 23 L HN 0.015 nan 8.230 nan 0.000 0.435 24 I N -1.060 119.525 120.570 0.026 0.000 3.462 24 I HA 0.026 4.196 4.170 -0.000 0.000 0.290 24 I C 1.399 177.533 176.117 0.028 0.000 1.236 24 I CA 0.269 61.585 61.300 0.027 0.000 1.418 24 I CB -0.263 37.753 38.000 0.026 0.000 1.102 24 I HN 0.045 nan 8.210 nan 0.000 0.441 25 R N 0.586 121.105 120.500 0.032 0.000 2.458 25 R HA 0.267 4.607 4.340 -0.000 0.000 0.303 25 R C 1.078 177.397 176.300 0.032 0.000 1.013 25 R CA 1.056 57.179 56.100 0.038 0.000 1.026 25 R CB -0.153 30.173 30.300 0.044 0.000 0.948 25 R HN 0.444 nan 8.270 nan 0.000 0.417 26 G N 3.108 111.928 108.800 0.033 0.000 2.148 26 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 26 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 26 G C -0.186 174.727 174.900 0.022 0.000 0.981 26 G CA 0.035 45.151 45.100 0.027 0.000 0.670 26 G HN 0.491 nan 8.290 nan 0.000 0.528 27 K N 0.538 120.951 120.400 0.023 0.000 2.098 27 K HA 0.354 4.674 4.320 -0.000 0.000 0.257 27 K C 0.861 177.472 176.600 0.019 0.000 0.999 27 K CA -0.583 55.715 56.287 0.019 0.000 0.924 27 K CB 0.667 33.179 32.500 0.020 0.000 1.028 27 K HN 0.253 nan 8.250 nan 0.000 0.466 28 K N 1.282 121.691 120.400 0.016 0.000 2.472 28 K HA -0.052 4.268 4.320 -0.000 0.000 0.280 28 K C 1.335 177.946 176.600 0.018 0.000 1.028 28 K CA -0.051 56.245 56.287 0.015 0.000 1.045 28 K CB 0.533 33.040 32.500 0.012 0.000 0.902 28 K HN 0.267 nan 8.250 nan 0.000 0.478 29 V N 3.358 123.283 119.914 0.019 0.000 2.277 29 V HA -0.363 3.756 4.120 -0.000 0.000 0.253 29 V C 2.521 178.628 176.094 0.022 0.000 1.067 29 V CA 2.633 64.945 62.300 0.021 0.000 1.047 29 V CB -0.338 31.497 31.823 0.020 0.000 0.649 29 V HN 1.053 nan 8.190 nan 0.000 0.447 30 S N -1.009 114.703 115.700 0.020 0.000 2.377 30 S HA -0.400 4.070 4.470 -0.000 0.000 0.224 30 S C 2.077 176.691 174.600 0.023 0.000 1.042 30 S CA 2.555 60.767 58.200 0.020 0.000 1.086 30 S CB -0.685 62.524 63.200 0.016 0.000 0.995 30 S HN 0.751 nan 8.310 nan 0.000 0.428 31 Q N 0.325 120.136 119.800 0.018 0.000 2.224 31 Q HA -0.036 4.304 4.340 -0.000 0.000 0.203 31 Q C 2.244 178.260 176.000 0.026 0.000 0.970 31 Q CA 1.090 56.903 55.803 0.017 0.000 0.865 31 Q CB -0.497 28.247 28.738 0.011 0.000 0.922 31 Q HN 0.762 nan 8.270 nan 0.000 0.445 32 A N 0.961 123.797 122.820 0.027 0.000 1.835 32 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 32 A C 1.876 179.484 177.584 0.040 0.000 1.199 32 A CA 1.160 53.215 52.037 0.031 0.000 0.615 32 A CB -0.893 18.123 19.000 0.027 0.000 0.838 32 A HN 0.416 nan 8.150 nan 0.000 0.444 33 L N 0.279 121.526 121.223 0.040 0.000 2.151 33 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 33 L C 1.800 178.718 176.870 0.080 0.000 1.084 33 L CA 2.147 57.016 54.840 0.049 0.000 0.764 33 L CB -1.484 40.601 42.059 0.042 0.000 0.891 33 L HN 0.413 nan 8.230 nan 0.000 0.435 34 D N -1.035 119.415 120.400 0.084 0.000 2.149 34 D HA -0.042 4.598 4.640 -0.000 0.000 0.206 34 D C 2.412 178.811 176.300 0.165 0.000 0.967 34 D CA 0.609 54.687 54.000 0.130 0.000 0.848 34 D CB 0.093 40.924 40.800 0.051 0.000 0.998 34 D HN 0.246 nan 8.370 nan 0.000 0.474 35 I N 0.519 121.145 120.570 0.093 0.000 2.248 35 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 35 I C 2.001 178.180 176.117 0.102 0.000 1.107 35 I CA 0.667 62.019 61.300 0.086 0.000 1.373 35 I CB -0.079 37.951 38.000 0.050 0.000 1.055 35 I HN 0.030 nan 8.210 nan 0.000 0.418 36 L N 0.322 121.595 121.223 0.084 0.000 2.027 36 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 36 L C 2.683 179.582 176.870 0.048 0.000 1.074 36 L CA 2.047 56.921 54.840 0.057 0.000 0.745 36 L CB -1.310 40.771 42.059 0.036 0.000 0.898 36 L HN 0.233 nan 8.230 nan 0.000 0.433 37 T N -1.952 112.645 114.554 0.073 0.000 2.803 37 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 37 T C 0.989 175.536 174.700 -0.254 0.000 1.052 37 T CA 1.430 63.479 62.100 -0.085 0.000 1.136 37 T CB -0.447 68.364 68.868 -0.095 0.000 0.864 37 T HN 0.188 nan 8.240 nan 0.000 0.467 38 Y N 1.008 121.310 120.300 0.003 0.000 2.708 38 Y HA 0.381 4.931 4.550 -0.000 0.000 0.287 38 Y C 0.589 176.491 175.900 0.003 0.000 1.145 38 Y CA -0.640 57.462 58.100 0.003 0.000 1.249 38 Y CB 0.015 38.477 38.460 0.003 0.000 1.152 38 Y HN -0.023 nan 8.280 nan 0.000 0.532 39 T N 0.843 115.443 114.554 0.076 0.000 2.756 39 T HA 0.183 4.533 4.350 -0.000 0.000 0.290 39 T C 0.189 174.894 174.700 0.009 0.000 0.985 39 T CA -0.679 61.449 62.100 0.046 0.000 0.955 39 T CB 0.056 68.948 68.868 0.040 0.000 0.930 39 T HN 0.324 nan 8.240 nan 0.000 0.451 40 N N 4.442 123.149 118.700 0.011 0.000 3.245 40 N HA 0.135 4.875 4.740 -0.000 0.000 0.296 40 N C -0.386 175.123 175.510 -0.002 0.000 1.254 40 N CA -0.331 52.718 53.050 -0.003 0.000 1.190 40 N CB 0.311 38.799 38.487 0.001 0.000 1.460 40 N HN 0.160 nan 8.380 nan 0.000 0.538 41 K N 0.787 121.184 120.400 -0.004 0.000 2.426 41 K HA 0.143 4.463 4.320 -0.000 0.000 0.251 41 K C 0.637 177.232 176.600 -0.008 0.000 0.941 41 K CA -0.701 55.583 56.287 -0.004 0.000 0.808 41 K CB 2.094 34.593 32.500 -0.001 0.000 1.265 41 K HN 0.080 nan 8.250 nan 0.000 0.432 42 K N 0.478 120.872 120.400 -0.009 0.000 2.439 42 K HA 0.018 4.338 4.320 -0.000 0.000 0.197 42 K C 1.347 177.942 176.600 -0.007 0.000 1.041 42 K CA 1.595 57.876 56.287 -0.009 0.000 0.970 42 K CB -0.033 32.462 32.500 -0.009 0.000 0.773 42 K HN 0.514 nan 8.250 nan 0.000 0.479 43 A N 1.161 123.975 122.820 -0.010 0.000 1.929 43 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 43 A C 2.478 180.060 177.584 -0.003 0.000 1.176 43 A CA 1.314 53.344 52.037 -0.011 0.000 0.628 43 A CB -0.968 18.022 19.000 -0.016 0.000 0.816 43 A HN 0.469 nan 8.150 nan 0.000 0.444 44 A N 0.040 122.859 122.820 -0.002 0.000 1.884 44 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 44 A C 2.455 180.040 177.584 0.002 0.000 1.197 44 A CA 2.684 54.722 52.037 0.001 0.000 0.637 44 A CB -1.413 17.586 19.000 -0.002 0.000 0.827 44 A HN 1.264 nan 8.150 nan 0.000 0.450 45 V N -0.317 119.596 119.914 -0.002 0.000 2.261 45 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 45 V C 2.278 178.384 176.094 0.021 0.000 1.047 45 V CA 2.293 64.594 62.300 0.001 0.000 1.015 45 V CB -0.839 30.981 31.823 -0.005 0.000 0.642 45 V HN 0.510 nan 8.190 nan 0.000 0.446 46 L N -0.125 121.118 121.223 0.033 0.000 2.085 46 L HA -0.221 4.119 4.340 -0.000 0.000 0.218 46 L C 2.673 179.587 176.870 0.073 0.000 1.080 46 L CA 2.153 57.037 54.840 0.074 0.000 0.776 46 L CB -0.708 41.374 42.059 0.037 0.000 0.891 46 L HN 0.393 nan 8.230 nan 0.000 0.437 47 V N -1.265 118.669 119.914 0.033 0.000 3.307 47 V HA -0.080 4.040 4.120 -0.000 0.000 0.253 47 V C 2.370 178.476 176.094 0.019 0.000 1.149 47 V CA 0.731 63.045 62.300 0.024 0.000 1.112 47 V CB 0.059 31.886 31.823 0.007 0.000 0.777 47 V HN 0.313 nan 8.190 nan 0.000 0.464 48 K N 0.422 120.832 120.400 0.016 0.000 2.148 48 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 48 K C 2.065 178.669 176.600 0.007 0.000 1.050 48 K CA 1.350 57.644 56.287 0.011 0.000 0.942 48 K CB -0.053 32.450 32.500 0.004 0.000 0.724 48 K HN 0.364 nan 8.250 nan 0.000 0.446 49 K N 0.247 120.652 120.400 0.009 0.000 2.155 49 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 49 K C 2.052 178.646 176.600 -0.011 0.000 1.052 49 K CA 0.652 56.936 56.287 -0.005 0.000 0.948 49 K CB 0.140 32.634 32.500 -0.010 0.000 0.728 49 K HN -0.053 nan 8.250 nan 0.000 0.448 50 V N 1.563 121.481 119.914 0.007 0.000 2.283 50 V HA -0.235 3.885 4.120 -0.000 0.000 0.243 50 V C 2.194 178.287 176.094 -0.001 0.000 1.039 50 V CA 1.236 63.538 62.300 0.003 0.000 1.016 50 V CB -0.365 31.471 31.823 0.022 0.000 0.650 50 V HN 0.247 nan 8.190 nan 0.000 0.449 51 L N 0.560 121.785 121.223 0.004 0.000 1.997 51 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 51 L C 2.447 179.320 176.870 0.005 0.000 1.074 51 L CA 2.080 56.925 54.840 0.007 0.000 0.763 51 L CB -0.999 41.068 42.059 0.012 0.000 0.890 51 L HN 0.441 nan 8.230 nan 0.000 0.434 52 E N -1.099 119.102 120.200 0.002 0.000 2.023 52 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 52 E C 2.219 178.816 176.600 -0.006 0.000 1.003 52 E CA 1.578 57.978 56.400 -0.000 0.000 0.809 52 E CB -0.516 29.182 29.700 -0.004 0.000 0.755 52 E HN 0.587 nan 8.360 nan 0.000 0.449 53 S N 0.615 116.306 115.700 -0.016 0.000 2.380 53 S HA -0.258 4.212 4.470 -0.000 0.000 0.229 53 S C 2.131 176.724 174.600 -0.012 0.000 1.043 53 S CA 1.583 59.769 58.200 -0.023 0.000 1.038 53 S CB -0.227 62.951 63.200 -0.036 0.000 0.872 53 S HN 0.355 nan 8.310 nan 0.000 0.456 54 A N 1.425 124.242 122.820 -0.005 0.000 1.902 54 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 54 A C 2.158 179.749 177.584 0.012 0.000 1.181 54 A CA 1.505 53.545 52.037 0.004 0.000 0.623 54 A CB -0.734 18.270 19.000 0.006 0.000 0.818 54 A HN 0.661 nan 8.150 nan 0.000 0.443 55 I N -0.220 120.358 120.570 0.013 0.000 2.142 55 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 55 I C 3.019 179.150 176.117 0.024 0.000 1.078 55 I CA 1.169 62.480 61.300 0.019 0.000 1.343 55 I CB -0.873 37.138 38.000 0.017 0.000 1.046 55 I HN 0.348 nan 8.210 nan 0.000 0.405 56 A N 1.348 124.179 122.820 0.018 0.000 1.927 56 A HA -0.321 3.998 4.320 -0.000 0.000 0.220 56 A C 2.063 179.671 177.584 0.041 0.000 1.185 56 A CA 2.731 54.783 52.037 0.024 0.000 0.639 56 A CB -1.398 17.600 19.000 -0.003 0.000 0.820 56 A HN 0.559 nan 8.150 nan 0.000 0.451 57 N N -0.390 118.325 118.700 0.024 0.000 2.104 57 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 57 N C 2.015 177.561 175.510 0.060 0.000 1.024 57 N CA 1.153 54.224 53.050 0.036 0.000 0.853 57 N CB -0.277 38.221 38.487 0.019 0.000 1.008 57 N HN 0.536 nan 8.380 nan 0.000 0.424 58 A N 1.526 124.373 122.820 0.044 0.000 1.851 58 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 58 A C 2.061 179.674 177.584 0.049 0.000 1.195 58 A CA 1.772 53.834 52.037 0.041 0.000 0.622 58 A CB -0.818 18.200 19.000 0.030 0.000 0.831 58 A HN 0.474 nan 8.150 nan 0.000 0.444 59 E N -1.591 118.642 120.200 0.056 0.000 2.153 59 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 59 E C 1.889 178.531 176.600 0.069 0.000 0.988 59 E CA 1.401 57.832 56.400 0.052 0.000 0.811 59 E CB -0.330 29.400 29.700 0.051 0.000 0.746 59 E HN 0.823 nan 8.360 nan 0.000 0.466 60 H N 0.254 119.326 119.070 0.002 0.000 2.418 60 H HA 0.135 4.691 4.556 -0.000 0.000 0.300 60 H C 1.099 176.427 175.328 0.001 0.000 1.041 60 H CA 1.075 57.123 56.048 0.001 0.000 1.364 60 H CB 0.318 30.080 29.762 -0.000 0.000 1.439 60 H HN 0.261 nan 8.280 nan 0.000 0.540 61 N N 0.018 118.806 118.700 0.147 0.000 2.325 61 N HA 0.009 4.749 4.740 -0.000 0.000 0.182 61 N C -0.410 175.119 175.510 0.032 0.000 1.088 61 N CA -0.011 53.096 53.050 0.094 0.000 0.879 61 N CB 0.881 39.432 38.487 0.106 0.000 0.983 61 N HN 0.314 nan 8.380 nan 0.000 0.471 62 D N -1.794 118.619 120.400 0.022 0.000 3.009 62 D HA 0.115 4.755 4.640 -0.000 0.000 0.318 62 D C 1.133 177.434 176.300 0.001 0.000 1.273 62 D CA -0.525 53.482 54.000 0.011 0.000 1.001 62 D CB -0.170 40.641 40.800 0.019 0.000 1.411 62 D HN -0.052 nan 8.370 nan 0.000 0.577 63 G N 0.314 109.116 108.800 0.003 0.000 2.547 63 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.221 63 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.221 63 G C 0.811 175.713 174.900 0.002 0.000 1.140 63 G CA 3.021 48.122 45.100 0.001 0.000 0.760 63 G HN 1.051 nan 8.290 nan 0.000 0.583 64 A N -0.583 122.243 122.820 0.010 0.000 5.553 64 A HA -0.047 4.273 4.320 -0.000 0.000 0.268 64 A C 0.696 178.287 177.584 0.012 0.000 2.171 64 A CA 1.447 53.492 52.037 0.014 0.000 0.714 64 A CB -1.661 17.344 19.000 0.008 0.000 1.097 64 A HN 1.844 nan 8.150 nan 0.000 0.349 65 D N -2.059 118.347 120.400 0.010 0.000 3.357 65 D HA -0.115 4.525 4.640 -0.000 0.000 0.238 65 D C 0.548 176.855 176.300 0.012 0.000 1.126 65 D CA 1.108 55.113 54.000 0.009 0.000 0.984 65 D CB -1.022 39.782 40.800 0.006 0.000 0.925 65 D HN 2.008 nan 8.370 nan 0.000 0.414 66 I N -1.182 119.397 120.570 0.014 0.000 3.241 66 I HA -0.061 4.109 4.170 -0.000 0.000 0.280 66 I C 1.121 177.247 176.117 0.014 0.000 1.320 66 I CA 0.923 62.233 61.300 0.016 0.000 1.413 66 I CB -0.400 37.611 38.000 0.018 0.000 1.060 66 I HN 0.100 nan 8.210 nan 0.000 0.500 67 D N 1.788 122.195 120.400 0.012 0.000 2.224 67 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 67 D C 1.098 177.404 176.300 0.010 0.000 0.965 67 D CA 1.076 55.082 54.000 0.010 0.000 0.852 67 D CB 0.233 41.038 40.800 0.009 0.000 0.947 67 D HN 0.502 nan 8.370 nan 0.000 0.494 68 D N -0.059 120.348 120.400 0.011 0.000 2.389 68 D HA 0.007 4.647 4.640 -0.000 0.000 0.206 68 D C 0.747 177.055 176.300 0.012 0.000 1.055 68 D CA -0.223 53.783 54.000 0.010 0.000 0.856 68 D CB 0.589 41.395 40.800 0.009 0.000 0.957 68 D HN 0.055 nan 8.370 nan 0.000 0.509 69 L N 1.404 122.636 121.223 0.014 0.000 2.514 69 L HA 0.056 4.396 4.340 -0.000 0.000 0.280 69 L C 0.441 177.321 176.870 0.017 0.000 1.223 69 L CA 0.761 55.611 54.840 0.017 0.000 0.864 69 L CB -0.196 41.874 42.059 0.018 0.000 1.118 69 L HN -0.227 nan 8.230 nan 0.000 0.494 70 K N 0.833 121.245 120.400 0.019 0.000 2.426 70 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 70 K C -0.928 175.687 176.600 0.025 0.000 0.941 70 K CA -0.734 55.565 56.287 0.021 0.000 0.808 70 K CB 2.297 34.809 32.500 0.019 0.000 1.265 70 K HN 0.239 nan 8.250 nan 0.000 0.432 71 V N 3.736 123.666 119.914 0.027 0.000 2.242 71 V HA 0.001 4.120 4.120 -0.000 0.000 0.242 71 V C 0.901 177.018 176.094 0.039 0.000 1.240 71 V CA 0.633 62.953 62.300 0.033 0.000 1.211 71 V CB -0.834 31.008 31.823 0.032 0.000 1.338 71 V HN 0.963 nan 8.190 nan 0.000 0.499 72 T N 2.157 116.735 114.554 0.040 0.000 3.007 72 T HA 0.074 4.424 4.350 -0.000 0.000 0.270 72 T C 0.663 175.395 174.700 0.054 0.000 1.107 72 T CA 0.541 62.665 62.100 0.039 0.000 1.118 72 T CB 0.029 68.917 68.868 0.034 0.000 0.889 72 T HN 0.453 nan 8.240 nan 0.000 0.506 73 K N 0.353 120.799 120.400 0.076 0.000 2.571 73 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 73 K C -1.971 174.727 176.600 0.163 0.000 0.956 73 K CA -0.910 55.451 56.287 0.123 0.000 0.822 73 K CB 1.648 34.227 32.500 0.133 0.000 1.286 73 K HN 0.355 nan 8.250 nan 0.000 0.439 74 I N 5.526 126.215 120.570 0.198 0.000 2.586 74 I HA 0.607 4.777 4.170 -0.000 0.000 0.288 74 I C -1.848 174.414 176.117 0.243 0.000 1.147 74 I CA -0.907 60.487 61.300 0.156 0.000 1.047 74 I CB 0.947 38.983 38.000 0.059 0.000 1.244 74 I HN 0.575 nan 8.210 nan 0.000 0.429 75 F N 6.790 126.748 119.950 0.013 0.000 2.665 75 F HA 0.696 5.223 4.527 -0.000 0.000 0.308 75 F C -1.903 173.905 175.800 0.014 0.000 1.112 75 F CA -1.165 56.841 58.000 0.011 0.000 0.972 75 F CB 1.159 40.165 39.000 0.009 0.000 1.295 75 F HN 0.120 nan 8.300 nan 0.000 0.440 76 V N 2.674 122.591 119.914 0.005 0.000 2.483 76 V HA 0.616 4.736 4.120 -0.000 0.000 0.297 76 V C -1.407 174.710 176.094 0.038 0.000 1.027 76 V CA -0.076 62.176 62.300 -0.080 0.000 0.855 76 V CB 1.347 33.128 31.823 -0.071 0.000 0.995 76 V HN 0.899 nan 8.190 nan 0.000 0.424 77 D N 4.036 124.470 120.400 0.057 0.000 2.385 77 D HA 0.385 5.025 4.640 -0.000 0.000 0.254 77 D C -0.275 176.049 176.300 0.040 0.000 1.053 77 D CA -0.247 53.819 54.000 0.110 0.000 0.992 77 D CB 1.722 42.634 40.800 0.188 0.000 1.145 77 D HN 0.871 nan 8.370 nan 0.000 0.523 78 E N -0.209 120.008 120.200 0.028 0.000 2.227 78 E HA 0.553 4.903 4.350 -0.000 0.000 0.282 78 E C 0.214 176.756 176.600 -0.096 0.000 1.015 78 E CA -0.984 55.382 56.400 -0.057 0.000 0.823 78 E CB 1.263 30.945 29.700 -0.030 0.000 1.081 78 E HN 0.341 nan 8.360 nan 0.000 0.396 79 G N 3.131 111.731 108.800 -0.333 0.000 2.525 79 G HA2 0.366 4.326 3.960 -0.000 0.000 0.287 79 G HA3 0.366 4.326 3.960 -0.000 0.000 0.287 79 G C -2.164 172.667 174.900 -0.114 0.000 1.350 79 G CA -1.245 43.583 45.100 -0.454 0.000 1.039 79 G HN 0.538 nan 8.290 nan 0.000 0.513 80 P HA 0.239 nan 4.420 nan 0.000 0.274 80 P C -0.536 176.772 177.300 0.013 0.000 1.237 80 P CA -0.226 62.899 63.100 0.042 0.000 0.793 80 P CB 1.293 33.057 31.700 0.107 0.000 0.977 81 S N 1.489 117.195 115.700 0.010 0.000 2.525 81 S HA 0.428 4.898 4.470 -0.000 0.000 0.278 81 S C 0.545 175.149 174.600 0.006 0.000 1.234 81 S CA -0.672 57.528 58.200 -0.000 0.000 1.058 81 S CB 0.248 63.447 63.200 -0.003 0.000 0.983 81 S HN 0.355 nan 8.310 nan 0.000 0.495 82 M N 2.376 121.976 119.600 0.001 0.000 2.216 82 M HA 0.503 4.983 4.480 -0.000 0.000 0.356 82 M C -0.660 175.639 176.300 -0.002 0.000 1.205 82 M CA -0.333 54.967 55.300 -0.000 0.000 1.122 82 M CB 0.405 33.003 32.600 -0.004 0.000 1.571 82 M HN 0.225 nan 8.290 nan 0.000 0.464 83 K N 3.350 123.750 120.400 -0.001 0.000 2.244 83 K HA 0.646 4.965 4.320 -0.000 0.000 0.260 83 K C -0.575 176.024 176.600 -0.002 0.000 0.951 83 K CA -0.870 55.416 56.287 -0.001 0.000 0.826 83 K CB 1.927 34.427 32.500 0.001 0.000 1.108 83 K HN 0.658 nan 8.250 nan 0.000 0.433 84 R N 1.563 122.061 120.500 -0.003 0.000 3.045 84 R HA 0.622 4.962 4.340 -0.000 0.000 0.245 84 R C -0.193 176.105 176.300 -0.003 0.000 1.333 84 R CA -0.896 55.202 56.100 -0.003 0.000 1.036 84 R CB 0.976 31.274 30.300 -0.004 0.000 1.340 84 R HN 0.550 nan 8.270 nan 0.000 0.488 85 I N 0.748 121.316 120.570 -0.003 0.000 2.994 85 I HA 0.371 4.541 4.170 -0.000 0.000 0.306 85 I C -1.047 175.069 176.117 -0.002 0.000 1.195 85 I CA -1.113 60.186 61.300 -0.002 0.000 1.001 85 I CB 2.413 40.412 38.000 -0.002 0.000 1.244 85 I HN 0.311 nan 8.210 nan 0.000 0.437 86 M N 7.100 126.699 119.600 -0.002 0.000 2.067 86 M HA 0.510 4.990 4.480 -0.000 0.000 0.286 86 M C -2.762 173.537 176.300 -0.002 0.000 0.922 86 M CA -2.412 52.887 55.300 -0.002 0.000 0.937 86 M CB 1.149 33.747 32.600 -0.003 0.000 1.550 86 M HN -0.022 nan 8.290 nan 0.000 0.433 87 P HA 0.353 nan 4.420 nan 0.000 0.268 87 P C -1.047 176.252 177.300 -0.002 0.000 1.204 87 P CA -0.059 63.040 63.100 -0.002 0.000 0.768 87 P CB 0.657 32.355 31.700 -0.002 0.000 0.842 88 R N 2.089 122.588 120.500 -0.001 0.000 2.987 88 R HA 0.775 5.115 4.340 -0.000 0.000 0.248 88 R C -0.784 175.515 176.300 -0.001 0.000 1.264 88 R CA -1.029 55.070 56.100 -0.001 0.000 1.026 88 R CB 0.870 31.169 30.300 -0.001 0.000 1.286 88 R HN 0.449 nan 8.270 nan 0.000 0.483 89 A N 1.406 124.225 122.820 -0.001 0.000 2.511 89 A HA 0.210 4.530 4.320 -0.000 0.000 0.242 89 A C -0.473 177.111 177.584 -0.001 0.000 1.069 89 A CA 0.598 52.635 52.037 -0.001 0.000 0.763 89 A CB -0.196 18.803 19.000 -0.001 0.000 1.001 89 A HN 0.748 nan 8.150 nan 0.000 0.498 90 K N 0.845 121.244 120.400 -0.001 0.000 3.230 90 K HA -0.237 4.083 4.320 -0.000 0.000 0.285 90 K C 1.015 177.614 176.600 -0.001 0.000 1.196 90 K CA 0.906 57.193 56.287 -0.001 0.000 0.838 90 K CB -2.074 30.426 32.500 -0.001 0.000 1.262 90 K HN 2.364 nan 8.250 nan 0.000 0.492 91 G N 0.234 109.034 108.800 -0.001 0.000 2.253 91 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.251 91 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.251 91 G C 0.140 175.039 174.900 -0.001 0.000 0.998 91 G CA 0.438 45.538 45.100 -0.001 0.000 0.621 91 G HN 0.346 nan 8.290 nan 0.000 0.524 92 R N 1.135 121.634 120.500 -0.001 0.000 2.537 92 R HA 0.438 4.778 4.340 -0.000 0.000 0.281 92 R C 0.556 176.856 176.300 -0.001 0.000 0.988 92 R CA 0.780 56.880 56.100 -0.001 0.000 1.077 92 R CB 0.456 30.756 30.300 -0.001 0.000 0.932 92 R HN 0.686 nan 8.270 nan 0.000 0.409 93 A N 3.151 125.971 122.820 -0.001 0.000 2.330 93 A HA 0.364 4.683 4.320 -0.000 0.000 0.327 93 A C -0.959 176.624 177.584 -0.001 0.000 1.155 93 A CA -0.801 51.236 52.037 -0.001 0.000 0.803 93 A CB 1.213 20.212 19.000 -0.001 0.000 1.208 93 A HN 0.575 nan 8.150 nan 0.000 0.477 94 D N 0.119 120.519 120.400 -0.001 0.000 2.228 94 D HA 0.497 5.137 4.640 -0.000 0.000 0.247 94 D C 1.141 177.440 176.300 -0.002 0.000 0.995 94 D CA -0.485 53.514 54.000 -0.001 0.000 0.903 94 D CB 1.879 42.678 40.800 -0.002 0.000 1.205 94 D HN 0.551 nan 8.370 nan 0.000 0.459 95 R N 1.935 122.434 120.500 -0.002 0.000 2.104 95 R HA 0.064 4.404 4.340 -0.000 0.000 0.219 95 R C 0.058 176.357 176.300 -0.002 0.000 1.150 95 R CA 1.226 57.325 56.100 -0.002 0.000 0.900 95 R CB -0.683 29.616 30.300 -0.001 0.000 0.804 95 R HN 0.656 nan 8.270 nan 0.000 0.448 96 I N -1.343 119.225 120.570 -0.003 0.000 8.714 96 I HA -0.151 4.019 4.170 -0.000 0.000 0.126 96 I C -1.939 174.175 176.117 -0.005 0.000 1.854 96 I CA 0.304 61.602 61.300 -0.004 0.000 2.050 96 I CB -0.493 37.504 38.000 -0.004 0.000 3.870 96 I HN 0.140 nan 8.210 nan 0.000 0.173 97 L N 7.122 128.341 121.223 -0.006 0.000 2.298 97 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 97 L C 0.450 177.314 176.870 -0.010 0.000 1.013 97 L CA -0.417 54.419 54.840 -0.007 0.000 0.824 97 L CB 1.218 43.273 42.059 -0.007 0.000 1.221 97 L HN 0.687 nan 8.230 nan 0.000 0.418 98 K N 4.485 124.879 120.400 -0.010 0.000 2.316 98 K HA 0.357 4.677 4.320 -0.000 0.000 0.289 98 K C -0.025 176.563 176.600 -0.019 0.000 1.070 98 K CA -0.378 55.901 56.287 -0.014 0.000 0.928 98 K CB 1.206 33.699 32.500 -0.012 0.000 1.039 98 K HN 0.440 nan 8.250 nan 0.000 0.480 99 R N 1.153 121.637 120.500 -0.027 0.000 2.536 99 R HA 0.300 4.640 4.340 -0.000 0.000 0.279 99 R C 0.256 176.521 176.300 -0.059 0.000 1.001 99 R CA -0.429 55.647 56.100 -0.039 0.000 1.027 99 R CB 1.495 31.771 30.300 -0.039 0.000 1.096 99 R HN 0.695 nan 8.270 nan 0.000 0.502 100 T N -2.050 112.451 114.554 -0.088 0.000 2.896 100 T HA 0.566 4.916 4.350 -0.000 0.000 0.297 100 T C -0.453 174.106 174.700 -0.234 0.000 1.108 100 T CA -0.820 61.197 62.100 -0.138 0.000 1.004 100 T CB 1.894 70.699 68.868 -0.104 0.000 1.159 100 T HN 0.457 nan 8.240 nan 0.000 0.499 101 S N 0.560 116.082 115.700 -0.296 0.000 2.689 101 S HA 0.630 5.100 4.470 -0.000 0.000 0.306 101 S C -1.177 173.115 174.600 -0.513 0.000 1.104 101 S CA -1.036 56.959 58.200 -0.342 0.000 0.973 101 S CB 0.874 63.949 63.200 -0.209 0.000 1.121 101 S HN 0.817 nan 8.310 nan 0.000 0.523 102 H N 0.598 119.569 119.070 -0.166 0.000 2.638 102 H HA 0.456 5.012 4.556 -0.000 0.000 0.317 102 H C -0.918 174.298 175.328 -0.187 0.000 1.006 102 H CA -0.492 55.446 56.048 -0.185 0.000 1.222 102 H CB 0.561 30.221 29.762 -0.170 0.000 1.419 102 H HN 0.324 nan 8.280 nan 0.000 0.489 103 I N 2.580 123.102 120.570 -0.080 0.000 2.474 103 I HA 0.082 4.252 4.170 -0.000 0.000 0.287 103 I C 0.655 176.660 176.117 -0.188 0.000 1.048 103 I CA 0.405 61.626 61.300 -0.132 0.000 1.383 103 I CB 1.035 38.993 38.000 -0.070 0.000 1.412 103 I HN 0.411 nan 8.210 nan 0.000 0.531 104 T N 5.555 119.867 114.554 -0.403 0.000 2.841 104 T HA 0.578 4.928 4.350 -0.000 0.000 0.285 104 T C -0.596 173.913 174.700 -0.318 0.000 0.991 104 T CA -0.486 61.350 62.100 -0.439 0.000 0.966 104 T CB 1.457 69.804 68.868 -0.869 0.000 0.962 104 T HN 0.163 nan 8.240 nan 0.000 0.438 105 V N 3.723 123.559 119.914 -0.130 0.000 2.555 105 V HA 0.667 4.787 4.120 -0.000 0.000 0.302 105 V C -0.541 175.557 176.094 0.007 0.000 1.038 105 V CA -0.663 61.611 62.300 -0.044 0.000 0.887 105 V CB 2.097 33.909 31.823 -0.019 0.000 0.991 105 V HN 0.704 nan 8.190 nan 0.000 0.434 106 V N 4.978 124.921 119.914 0.049 0.000 2.525 106 V HA 0.562 4.682 4.120 -0.000 0.000 0.299 106 V C -0.545 175.580 176.094 0.051 0.000 1.034 106 V CA -0.593 61.745 62.300 0.064 0.000 0.863 106 V CB 1.959 33.845 31.823 0.105 0.000 0.999 106 V HN 0.578 nan 8.190 nan 0.000 0.423 107 V N 4.771 124.708 119.914 0.038 0.000 2.735 107 V HA 0.970 5.090 4.120 -0.000 0.000 0.310 107 V C -0.079 176.033 176.094 0.030 0.000 1.061 107 V CA 0.533 62.852 62.300 0.032 0.000 0.913 107 V CB 2.394 34.233 31.823 0.026 0.000 1.005 107 V HN 1.192 nan 8.190 nan 0.000 0.428 108 S N 3.142 118.857 115.700 0.026 0.000 2.873 108 S HA 0.543 5.013 4.470 -0.000 0.000 0.303 108 S C -1.312 173.299 174.600 0.019 0.000 1.222 108 S CA 0.078 58.291 58.200 0.023 0.000 0.923 108 S CB 1.833 65.047 63.200 0.023 0.000 1.286 108 S HN 0.845 nan 8.310 nan 0.000 0.571 109 D N -0.463 119.947 120.400 0.016 0.000 2.895 109 D HA 0.545 5.185 4.640 -0.000 0.000 0.350 109 D C -0.042 176.265 176.300 0.012 0.000 1.389 109 D CA -0.343 53.665 54.000 0.013 0.000 0.812 109 D CB 0.217 41.025 40.800 0.012 0.000 1.164 109 D HN 0.684 nan 8.370 nan 0.000 0.455 110 R N 0.000 120.508 120.500 0.013 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.106 56.100 0.011 0.000 0.921 110 R CB 0.000 30.306 30.300 0.009 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535