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 1sgf_1_B DATA FIRST_RESID 10 DATA SEQUENCE GEFSVcDSVS VWVGDKTTAT DIKGKEVTVL AEVNINNSVF RQYFFETKcR DATA SEQUENCE ASNPVESGcR GIDSKHWNSY cTTTHTFVKA LTTDEKQAAW RFIRIDTAcV DATA SEQUENCE cVLSRKATR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 10 G C 0.000 175.016 174.900 0.193 0.000 0.946 10 G CA 0.000 45.174 45.100 0.123 0.000 0.502 11 E N 0.098 120.391 120.200 0.156 0.000 2.214 11 E HA 0.634 4.987 4.350 0.006 0.000 0.274 11 E C -1.310 175.443 176.600 0.254 0.000 0.977 11 E CA -0.623 55.839 56.400 0.102 0.000 0.827 11 E CB 1.894 31.605 29.700 0.017 0.000 1.130 11 E HN 0.461 nan 8.360 nan 0.000 0.394 12 F N -1.789 118.154 119.950 -0.012 0.000 2.703 12 F HA 0.436 4.967 4.527 0.008 0.000 0.308 12 F C -0.614 175.176 175.800 -0.017 0.000 1.126 12 F CA -1.144 56.848 58.000 -0.013 0.000 0.959 12 F CB 0.723 39.717 39.000 -0.010 0.000 1.297 12 F HN 0.137 nan 8.300 nan 0.000 0.441 13 S N 0.833 116.605 115.700 0.120 0.000 2.585 13 S HA 0.248 4.722 4.470 0.006 0.000 0.273 13 S C 0.846 175.465 174.600 0.032 0.000 1.339 13 S CA -0.452 57.759 58.200 0.018 0.000 1.028 13 S CB 1.656 64.874 63.200 0.030 0.000 0.906 13 S HN 0.663 nan 8.310 nan 0.000 0.528 14 V N 1.539 121.429 119.914 -0.041 0.000 2.548 14 V HA -0.028 4.096 4.120 0.006 0.000 0.249 14 V C 0.416 176.517 176.094 0.012 0.000 1.055 14 V CA 1.104 63.386 62.300 -0.030 0.000 1.065 14 V CB 0.042 31.819 31.823 -0.077 0.000 0.681 14 V HN 0.881 nan 8.190 nan 0.000 0.462 15 c N 0.034 118.637 118.600 0.004 0.000 2.535 15 c HA 0.472 5.045 4.570 0.006 0.000 0.319 15 c C -0.510 173.587 174.090 0.012 0.000 1.171 15 c CA -1.447 54.887 56.329 0.008 0.000 1.394 15 c CB 1.164 43.663 42.510 -0.018 0.000 1.990 15 c HN 0.359 nan 8.230 nan 0.000 0.466 16 D N 1.882 122.294 120.400 0.020 0.000 2.339 16 D HA 0.522 5.166 4.640 0.006 0.000 0.245 16 D C 0.174 176.469 176.300 -0.009 0.000 1.115 16 D CA 0.619 54.627 54.000 0.014 0.000 0.917 16 D CB 1.203 42.012 40.800 0.015 0.000 1.192 16 D HN 0.760 nan 8.370 nan 0.000 0.428 17 S N -0.561 115.128 115.700 -0.018 0.000 2.651 17 S HA 0.794 5.268 4.470 0.006 0.000 0.279 17 S C -0.953 173.616 174.600 -0.051 0.000 1.148 17 S CA -0.846 57.329 58.200 -0.041 0.000 0.837 17 S CB 1.646 64.815 63.200 -0.052 0.000 1.138 17 S HN 0.153 nan 8.310 nan 0.000 0.478 18 V N 1.097 120.963 119.914 -0.080 0.000 2.760 18 V HA 0.683 4.806 4.120 0.006 0.000 0.309 18 V C -0.854 175.135 176.094 -0.176 0.000 1.077 18 V CA -0.509 61.732 62.300 -0.099 0.000 0.910 18 V CB 2.248 34.023 31.823 -0.079 0.000 1.008 18 V HN 1.003 nan 8.190 nan 0.000 0.424 19 S N 3.207 118.769 115.700 -0.230 0.000 2.478 19 S HA 0.819 5.292 4.470 0.006 0.000 0.312 19 S C -0.465 173.851 174.600 -0.473 0.000 1.094 19 S CA -0.625 57.293 58.200 -0.471 0.000 1.081 19 S CB 1.695 64.564 63.200 -0.552 0.000 1.007 19 S HN 0.912 nan 8.310 nan 0.000 0.475 20 V N 0.129 119.724 119.914 -0.532 0.000 3.102 20 V HA 0.764 4.888 4.120 0.006 0.000 0.312 20 V C -1.702 174.195 176.094 -0.328 0.000 1.135 20 V CA -1.324 60.793 62.300 -0.305 0.000 1.022 20 V CB 1.240 33.003 31.823 -0.101 0.000 1.056 20 V HN 0.874 nan 8.190 nan 0.000 0.436 21 W N 0.905 122.205 121.300 0.000 0.000 2.417 21 W HA 0.748 5.414 4.660 0.009 0.000 0.317 21 W C -0.532 176.097 176.519 0.184 0.000 1.121 21 W CA -0.598 56.830 57.345 0.139 0.000 1.208 21 W CB 1.955 31.508 29.460 0.155 0.000 1.253 21 W HN 0.535 nan 8.180 nan 0.000 0.533 22 V N 3.024 123.236 119.914 0.498 0.000 2.409 22 V HA 0.527 4.651 4.120 0.006 0.000 0.291 22 V C 0.470 176.757 176.094 0.323 0.000 1.020 22 V CA -0.374 62.142 62.300 0.360 0.000 0.848 22 V CB 1.239 33.235 31.823 0.289 0.000 0.990 22 V HN 0.881 nan 8.190 nan 0.000 0.430 23 G N 2.349 111.254 108.800 0.174 0.000 3.104 23 G HA2 0.061 4.025 3.960 0.006 0.000 0.237 23 G HA3 0.061 4.025 3.960 0.006 0.000 0.237 23 G C 0.429 175.284 174.900 -0.076 0.000 1.035 23 G CA 0.299 45.294 45.100 -0.176 0.000 0.844 23 G HN 0.737 nan 8.290 nan 0.000 0.531 24 D N 0.506 120.931 120.400 0.041 0.000 2.587 24 D HA 0.102 4.746 4.640 0.006 0.000 0.233 24 D C 0.287 176.621 176.300 0.057 0.000 1.213 24 D CA -0.378 53.643 54.000 0.035 0.000 0.827 24 D CB 0.095 40.921 40.800 0.043 0.000 1.006 24 D HN 0.161 nan 8.370 nan 0.000 0.490 25 K N 0.788 121.246 120.400 0.097 0.000 2.285 25 K HA 0.163 4.487 4.320 0.006 0.000 0.286 25 K C 0.958 177.600 176.600 0.070 0.000 1.072 25 K CA -0.064 56.286 56.287 0.105 0.000 0.913 25 K CB 0.874 33.482 32.500 0.180 0.000 1.067 25 K HN 0.079 nan 8.250 nan 0.000 0.479 26 T N -0.778 113.796 114.554 0.034 0.000 3.045 26 T HA 0.023 4.377 4.350 0.006 0.000 0.239 26 T C 0.746 175.449 174.700 0.005 0.000 1.008 26 T CA 0.354 62.464 62.100 0.016 0.000 1.143 26 T CB -0.054 68.819 68.868 0.008 0.000 0.894 26 T HN 0.575 nan 8.240 nan 0.000 0.451 27 T N 0.320 114.873 114.554 -0.001 0.000 2.912 27 T HA 0.863 5.217 4.350 0.006 0.000 0.288 27 T C -0.582 174.104 174.700 -0.024 0.000 1.030 27 T CA -0.533 61.561 62.100 -0.010 0.000 1.020 27 T CB 1.938 70.802 68.868 -0.007 0.000 1.056 27 T HN 0.734 nan 8.240 nan 0.000 0.480 28 A N 1.238 124.040 122.820 -0.029 0.000 2.599 28 A HA 0.785 5.108 4.320 0.006 0.000 0.290 28 A C -0.574 176.997 177.584 -0.022 0.000 1.101 28 A CA -1.106 50.906 52.037 -0.043 0.000 0.674 28 A CB 1.055 20.004 19.000 -0.084 0.000 1.277 28 A HN 0.865 nan 8.150 nan 0.000 0.419 29 T N 1.508 116.050 114.554 -0.019 0.000 2.770 29 T HA 0.457 4.810 4.350 0.006 0.000 0.297 29 T C -0.294 174.437 174.700 0.051 0.000 0.997 29 T CA -0.184 61.918 62.100 0.004 0.000 0.949 29 T CB 0.777 69.634 68.868 -0.018 0.000 0.941 29 T HN 0.700 nan 8.240 nan 0.000 0.457 30 D N 1.465 121.900 120.400 0.059 0.000 2.370 30 D HA -0.004 4.640 4.640 0.006 0.000 0.235 30 D C 1.204 177.580 176.300 0.127 0.000 1.228 30 D CA -0.122 53.935 54.000 0.095 0.000 0.884 30 D CB 0.522 41.359 40.800 0.061 0.000 1.201 30 D HN 0.511 nan 8.370 nan 0.000 0.456 31 I N 0.886 121.531 120.570 0.126 0.000 2.546 31 I HA -0.156 4.018 4.170 0.006 0.000 0.255 31 I C 1.551 177.663 176.117 -0.008 0.000 1.163 31 I CA 0.979 62.292 61.300 0.021 0.000 1.457 31 I CB 0.061 37.934 38.000 -0.210 0.000 1.092 31 I HN 0.335 nan 8.210 nan 0.000 0.434 32 K N 0.538 120.948 120.400 0.016 0.000 2.486 32 K HA 0.146 4.469 4.320 0.006 0.000 0.194 32 K C 1.228 177.838 176.600 0.016 0.000 1.033 32 K CA 0.735 57.026 56.287 0.007 0.000 1.004 32 K CB 0.209 32.717 32.500 0.012 0.000 0.798 32 K HN 0.552 nan 8.250 nan 0.000 0.495 33 G N 1.742 110.560 108.800 0.030 0.000 2.179 33 G HA2 -0.237 3.727 3.960 0.006 0.000 0.220 33 G HA3 -0.237 3.727 3.960 0.006 0.000 0.220 33 G C -0.178 174.732 174.900 0.017 0.000 0.990 33 G CA -0.220 44.894 45.100 0.025 0.000 0.646 33 G HN 0.247 nan 8.290 nan 0.000 0.517 34 K N 0.318 120.729 120.400 0.019 0.000 2.132 34 K HA 0.618 4.942 4.320 0.006 0.000 0.241 34 K C 0.068 176.675 176.600 0.012 0.000 1.000 34 K CA -0.757 55.538 56.287 0.013 0.000 0.911 34 K CB 1.506 34.014 32.500 0.012 0.000 1.093 34 K HN 0.209 nan 8.250 nan 0.000 0.460 35 E N 0.546 120.749 120.200 0.006 0.000 2.373 35 E HA 0.291 4.645 4.350 0.006 0.000 0.263 35 E C -1.432 175.169 176.600 0.002 0.000 1.073 35 E CA -0.512 55.889 56.400 0.002 0.000 0.894 35 E CB 1.198 30.897 29.700 -0.002 0.000 1.008 35 E HN 0.237 nan 8.360 nan 0.000 0.420 36 V N 2.197 122.110 119.914 -0.002 0.000 3.120 36 V HA 0.350 4.473 4.120 0.006 0.000 0.303 36 V C -1.315 174.772 176.094 -0.012 0.000 1.238 36 V CA -0.511 61.786 62.300 -0.005 0.000 1.008 36 V CB 2.768 34.592 31.823 0.001 0.000 1.064 36 V HN 0.809 nan 8.190 nan 0.000 0.434 37 T N 4.214 118.758 114.554 -0.016 0.000 2.758 37 T HA 0.551 4.905 4.350 0.006 0.000 0.285 37 T C -0.276 174.411 174.700 -0.022 0.000 0.981 37 T CA -0.288 61.802 62.100 -0.017 0.000 0.965 37 T CB 1.290 70.147 68.868 -0.018 0.000 0.927 37 T HN 0.570 nan 8.240 nan 0.000 0.448 38 V N 3.725 123.633 119.914 -0.010 0.000 2.924 38 V HA 0.272 4.395 4.120 0.006 0.000 0.305 38 V C 0.047 176.132 176.094 -0.016 0.000 1.073 38 V CA -0.786 61.517 62.300 0.006 0.000 1.098 38 V CB 0.631 32.497 31.823 0.071 0.000 1.000 38 V HN 0.565 nan 8.190 nan 0.000 0.484 39 L N 3.044 124.242 121.223 -0.042 0.000 2.298 39 L HA 0.603 4.946 4.340 0.006 0.000 0.284 39 L C 0.957 177.772 176.870 -0.092 0.000 1.013 39 L CA 0.302 55.091 54.840 -0.085 0.000 0.824 39 L CB 0.746 42.717 42.059 -0.146 0.000 1.221 39 L HN 0.787 nan 8.230 nan 0.000 0.418 40 A N 4.262 127.031 122.820 -0.086 0.000 1.849 40 A HA -0.128 4.196 4.320 0.006 0.000 0.217 40 A C 0.682 178.179 177.584 -0.144 0.000 1.202 40 A CA 1.292 53.262 52.037 -0.111 0.000 0.629 40 A CB -0.519 18.424 19.000 -0.094 0.000 0.834 40 A HN 0.717 nan 8.150 nan 0.000 0.447 41 E N -0.698 119.419 120.200 -0.139 0.000 2.242 41 E HA 0.592 4.946 4.350 0.006 0.000 0.275 41 E C -1.234 175.220 176.600 -0.243 0.000 1.002 41 E CA -0.859 55.443 56.400 -0.163 0.000 0.841 41 E CB 1.689 31.321 29.700 -0.114 0.000 1.109 41 E HN 0.063 nan 8.360 nan 0.000 0.394 42 V N 1.916 121.608 119.914 -0.371 0.000 3.102 42 V HA 0.290 4.413 4.120 0.006 0.000 0.312 42 V C 0.426 176.229 176.094 -0.485 0.000 1.135 42 V CA -0.354 61.645 62.300 -0.501 0.000 1.022 42 V CB 1.652 33.031 31.823 -0.741 0.000 1.056 42 V HN 1.039 nan 8.190 nan 0.000 0.436 43 N N 0.803 119.326 118.700 -0.295 0.000 2.684 43 N HA -0.209 4.535 4.740 0.006 0.000 0.221 43 N C -0.374 175.103 175.510 -0.056 0.000 0.185 43 N CA 2.262 55.242 53.050 -0.118 0.000 4.102 43 N CB -0.986 37.443 38.487 -0.097 0.000 0.910 43 N HN 0.581 nan 8.380 nan 0.000 0.224 44 I N 1.549 122.080 120.570 -0.064 0.000 3.023 44 I HA 0.248 4.422 4.170 0.006 0.000 0.312 44 I C 1.207 177.300 176.117 -0.040 0.000 1.056 44 I CA -0.290 60.990 61.300 -0.032 0.000 1.033 44 I CB 1.383 39.378 38.000 -0.009 0.000 1.233 44 I HN 0.429 nan 8.210 nan 0.000 0.462 45 N N 1.348 120.033 118.700 -0.026 0.000 2.251 45 N HA -0.245 4.499 4.740 0.006 0.000 0.196 45 N C -0.148 175.343 175.510 -0.031 0.000 0.993 45 N CA 1.552 54.586 53.050 -0.026 0.000 0.896 45 N CB -0.412 38.066 38.487 -0.016 0.000 0.994 45 N HN 0.395 nan 8.380 nan 0.000 0.452 46 N N -1.006 117.676 118.700 -0.030 0.000 2.629 46 N HA 0.115 4.859 4.740 0.006 0.000 0.277 46 N C -1.296 174.198 175.510 -0.028 0.000 1.188 46 N CA -0.284 52.748 53.050 -0.029 0.000 0.835 46 N CB 1.452 39.928 38.487 -0.018 0.000 1.420 46 N HN 0.063 nan 8.380 nan 0.000 0.542 47 S N 0.633 116.306 115.700 -0.044 0.000 3.317 47 S HA -0.142 4.331 4.470 0.006 0.000 0.358 47 S C 1.570 176.168 174.600 -0.004 0.000 0.945 47 S CA 0.304 58.481 58.200 -0.038 0.000 1.279 47 S CB -0.736 62.455 63.200 -0.015 0.000 0.905 47 S HN 0.414 nan 8.310 nan 0.000 0.507 48 V N 0.436 120.339 119.914 -0.019 0.000 2.490 48 V HA 0.023 4.146 4.120 0.006 0.000 0.250 48 V C 0.603 176.802 176.094 0.175 0.000 1.061 48 V CA 2.128 64.459 62.300 0.052 0.000 1.064 48 V CB -0.640 31.209 31.823 0.042 0.000 0.670 48 V HN 0.850 nan 8.190 nan 0.000 0.461 49 F N -1.321 118.639 119.950 0.017 0.000 2.654 49 F HA 0.625 5.156 4.527 0.005 0.000 0.314 49 F C -0.994 174.808 175.800 0.004 0.000 1.116 49 F CA -1.882 56.131 58.000 0.021 0.000 1.017 49 F CB 0.950 39.968 39.000 0.031 0.000 1.285 49 F HN -0.205 nan 8.300 nan 0.000 0.448 50 R N 2.576 123.278 120.500 0.337 0.000 2.500 50 R HA 0.435 4.779 4.340 0.006 0.000 0.277 50 R C -0.746 175.634 176.300 0.133 0.000 1.026 50 R CA -0.636 55.531 56.100 0.112 0.000 1.058 50 R CB 1.243 31.556 30.300 0.022 0.000 1.078 50 R HN 0.903 nan 8.270 nan 0.000 0.509 51 Q N 2.922 122.638 119.800 -0.140 0.000 2.323 51 Q HA 0.126 4.470 4.340 0.006 0.000 0.257 51 Q C -1.432 174.200 176.000 -0.615 0.000 1.022 51 Q CA 0.191 55.827 55.803 -0.278 0.000 0.919 51 Q CB 0.918 29.490 28.738 -0.276 0.000 1.220 51 Q HN 0.447 nan 8.270 nan 0.000 0.427 52 Y N 2.028 122.091 120.300 -0.394 0.000 2.393 52 Y HA 0.419 4.971 4.550 0.005 0.000 0.341 52 Y C -0.680 175.048 175.900 -0.286 0.000 0.988 52 Y CA -0.716 57.246 58.100 -0.230 0.000 1.078 52 Y CB 1.178 39.588 38.460 -0.082 0.000 1.203 52 Y HN 0.436 nan 8.280 nan 0.000 0.453 53 F N 3.210 123.460 119.950 0.501 0.000 2.507 53 F HA 0.356 4.887 4.527 0.006 0.000 0.325 53 F C -0.711 175.338 175.800 0.416 0.000 1.116 53 F CA -1.256 56.991 58.000 0.411 0.000 0.930 53 F CB 1.088 40.229 39.000 0.236 0.000 1.146 53 F HN 0.301 nan 8.300 nan 0.000 0.447 54 F N 3.600 123.706 119.950 0.260 0.000 2.413 54 F HA 0.394 4.922 4.527 0.002 0.000 0.359 54 F C -0.035 175.718 175.800 -0.078 0.000 1.122 54 F CA -0.149 57.724 58.000 -0.212 0.000 1.160 54 F CB 0.261 38.941 39.000 -0.534 0.000 1.146 54 F HN 0.502 nan 8.300 nan 0.000 0.514 55 E N 3.042 123.036 120.200 -0.344 0.000 2.244 55 E HA 0.489 4.843 4.350 0.006 0.000 0.266 55 E C -1.055 175.310 176.600 -0.391 0.000 0.914 55 E CA -1.040 55.219 56.400 -0.234 0.000 0.794 55 E CB 2.123 31.763 29.700 -0.100 0.000 1.210 55 E HN 0.410 nan 8.360 nan 0.000 0.414 56 T N 2.424 116.832 114.554 -0.243 0.000 2.949 56 T HA 0.369 4.723 4.350 0.006 0.000 0.300 56 T C -0.766 173.837 174.700 -0.161 0.000 0.988 56 T CA -0.878 61.089 62.100 -0.223 0.000 0.993 56 T CB 1.006 69.773 68.868 -0.169 0.000 0.984 56 T HN 0.254 nan 8.240 nan 0.000 0.442 57 K N 0.758 121.075 120.400 -0.138 0.000 2.313 57 K HA 0.812 5.135 4.320 0.006 0.000 0.235 57 K C -0.509 176.040 176.600 -0.085 0.000 1.035 57 K CA -0.759 55.462 56.287 -0.111 0.000 0.868 57 K CB 0.966 33.414 32.500 -0.086 0.000 1.232 57 K HN 0.501 nan 8.250 nan 0.000 0.459 58 c N 0.859 119.420 118.600 -0.065 0.000 2.443 58 c HA 0.314 4.888 4.570 0.006 0.000 0.369 58 c C 1.770 175.843 174.090 -0.029 0.000 1.241 58 c CA -0.511 55.794 56.329 -0.041 0.000 2.413 58 c CB 0.404 42.900 42.510 -0.023 0.000 2.451 58 c HN 0.774 nan 8.230 nan 0.000 0.595 59 R N 0.397 120.886 120.500 -0.018 0.000 2.128 59 R HA 0.318 4.662 4.340 0.006 0.000 0.211 59 R C 0.372 176.671 176.300 -0.002 0.000 1.067 59 R CA 0.801 56.894 56.100 -0.012 0.000 1.010 59 R CB 0.142 30.437 30.300 -0.009 0.000 0.922 59 R HN 0.836 nan 8.270 nan 0.000 0.457 60 A N -1.092 121.731 122.820 0.006 0.000 2.610 60 A HA 0.405 4.728 4.320 0.006 0.000 0.291 60 A C 0.016 177.617 177.584 0.029 0.000 1.086 60 A CA -0.644 51.402 52.037 0.015 0.000 0.677 60 A CB 1.467 20.477 19.000 0.015 0.000 1.278 60 A HN 0.025 nan 8.150 nan 0.000 0.414 61 S N -0.145 115.579 115.700 0.040 0.000 2.458 61 S HA 0.044 4.517 4.470 0.006 0.000 0.223 61 S C 0.506 175.152 174.600 0.077 0.000 1.019 61 S CA 1.135 59.378 58.200 0.071 0.000 0.937 61 S CB -0.196 63.044 63.200 0.066 0.000 0.788 61 S HN 0.641 nan 8.310 nan 0.000 0.511 62 N N 1.080 119.813 118.700 0.054 0.000 2.841 62 N HA 0.342 5.086 4.740 0.006 0.000 0.257 62 N C -2.454 173.079 175.510 0.039 0.000 1.396 62 N CA -1.302 51.780 53.050 0.053 0.000 0.823 62 N CB 1.526 40.041 38.487 0.047 0.000 1.162 62 N HN -0.035 nan 8.380 nan 0.000 0.503 63 P HA -0.129 nan 4.420 nan 0.000 0.216 63 P C -0.336 176.982 177.300 0.030 0.000 1.150 63 P CA 1.038 64.157 63.100 0.032 0.000 0.843 63 P CB 0.538 32.262 31.700 0.039 0.000 0.787 64 V N -0.574 119.363 119.914 0.040 0.000 2.588 64 V HA 0.143 4.266 4.120 0.006 0.000 0.304 64 V C 1.038 177.157 176.094 0.042 0.000 1.042 64 V CA -0.436 61.888 62.300 0.038 0.000 0.877 64 V CB 1.745 33.598 31.823 0.049 0.000 0.996 64 V HN -0.217 nan 8.190 nan 0.000 0.425 65 E N 1.968 122.189 120.200 0.035 0.000 2.492 65 E HA -0.158 4.196 4.350 0.006 0.000 0.204 65 E C 1.841 178.469 176.600 0.046 0.000 1.073 65 E CA 1.302 57.723 56.400 0.036 0.000 0.887 65 E CB 0.142 29.858 29.700 0.027 0.000 0.813 65 E HN 0.696 nan 8.360 nan 0.000 0.562 66 S N -1.946 113.787 115.700 0.055 0.000 2.511 66 S HA 0.371 4.844 4.470 0.006 0.000 0.214 66 S C 0.872 175.522 174.600 0.084 0.000 0.997 66 S CA 0.680 58.921 58.200 0.068 0.000 0.908 66 S CB 0.212 63.454 63.200 0.071 0.000 0.803 66 S HN 0.443 nan 8.310 nan 0.000 0.504 67 G N 0.404 109.252 108.800 0.079 0.000 2.436 67 G HA2 -0.162 3.802 3.960 0.006 0.000 0.205 67 G HA3 -0.162 3.802 3.960 0.006 0.000 0.205 67 G C -0.276 174.664 174.900 0.067 0.000 1.188 67 G CA -0.363 44.791 45.100 0.090 0.000 1.267 67 G HN 0.656 nan 8.290 nan 0.000 0.536 68 c N 2.085 120.715 118.600 0.050 0.000 2.604 68 c HA 0.688 5.262 4.570 0.006 0.000 0.396 68 c C 1.184 175.300 174.090 0.044 0.000 1.282 68 c CA -0.610 55.736 56.329 0.029 0.000 2.292 68 c CB 0.115 42.617 42.510 -0.014 0.000 2.633 68 c HN 0.672 nan 8.230 nan 0.000 0.620 69 R N 0.963 121.497 120.500 0.058 0.000 2.543 69 R HA 0.414 4.758 4.340 0.006 0.000 0.277 69 R C 1.264 177.598 176.300 0.057 0.000 1.074 69 R CA 0.937 57.093 56.100 0.094 0.000 1.076 69 R CB 0.097 30.512 30.300 0.191 0.000 0.993 69 R HN 1.221 nan 8.270 nan 0.000 0.459 70 G N 1.983 110.826 108.800 0.071 0.000 2.159 70 G HA2 -0.226 3.737 3.960 0.006 0.000 0.256 70 G HA3 -0.226 3.737 3.960 0.006 0.000 0.256 70 G C 0.236 175.147 174.900 0.018 0.000 0.977 70 G CA -0.274 44.847 45.100 0.035 0.000 0.652 70 G HN 0.422 nan 8.290 nan 0.000 0.531 71 I N 0.822 121.414 120.570 0.037 0.000 2.612 71 I HA 0.282 4.456 4.170 0.006 0.000 0.295 71 I C 0.308 176.503 176.117 0.130 0.000 1.011 71 I CA -0.958 60.374 61.300 0.052 0.000 1.326 71 I CB 1.224 39.259 38.000 0.059 0.000 1.427 71 I HN 0.016 nan 8.210 nan 0.000 0.537 72 D N 3.038 123.573 120.400 0.225 0.000 2.508 72 D HA 0.013 4.656 4.640 0.006 0.000 0.224 72 D C 1.379 177.857 176.300 0.297 0.000 1.171 72 D CA 0.319 54.482 54.000 0.271 0.000 1.006 72 D CB 0.299 41.298 40.800 0.332 0.000 1.073 72 D HN 0.495 nan 8.370 nan 0.000 0.513 73 S N 2.902 118.717 115.700 0.192 0.000 2.434 73 S HA -0.223 4.250 4.470 0.006 0.000 0.243 73 S C 1.736 176.402 174.600 0.110 0.000 1.045 73 S CA 1.270 59.558 58.200 0.148 0.000 1.019 73 S CB 0.004 63.264 63.200 0.100 0.000 0.811 73 S HN 0.376 nan 8.310 nan 0.000 0.485 74 K N -0.558 119.907 120.400 0.108 0.000 2.243 74 K HA 0.072 4.396 4.320 0.006 0.000 0.201 74 K C 1.569 178.093 176.600 -0.127 0.000 1.051 74 K CA 1.055 57.349 56.287 0.010 0.000 0.970 74 K CB -0.383 32.136 32.500 0.032 0.000 0.755 74 K HN 0.565 nan 8.250 nan 0.000 0.465 75 H N -1.931 117.068 119.070 -0.120 0.000 2.506 75 H HA 0.131 4.691 4.556 0.005 0.000 0.289 75 H C -0.237 174.714 175.328 -0.627 0.000 1.009 75 H CA 0.409 56.198 56.048 -0.431 0.000 1.303 75 H CB 0.384 29.810 29.762 -0.559 0.000 1.453 75 H HN 0.028 nan 8.280 nan 0.000 0.526 76 W N 0.693 122.069 121.300 0.127 0.000 2.761 76 W HA 0.412 5.079 4.660 0.012 0.000 0.340 76 W C -0.637 175.918 176.519 0.059 0.000 1.072 76 W CA -0.837 56.555 57.345 0.078 0.000 1.215 76 W CB 0.870 30.368 29.460 0.063 0.000 1.420 76 W HN -0.161 nan 8.180 nan 0.000 0.519 77 N N 1.240 120.124 118.700 0.305 0.000 2.421 77 N HA 0.592 5.336 4.740 0.006 0.000 0.285 77 N C -0.869 174.780 175.510 0.231 0.000 1.027 77 N CA -0.334 52.844 53.050 0.213 0.000 0.918 77 N CB 1.093 39.682 38.487 0.169 0.000 1.152 77 N HN 0.426 nan 8.380 nan 0.000 0.485 78 S N 1.167 116.984 115.700 0.195 0.000 2.569 78 S HA 0.651 5.125 4.470 0.006 0.000 0.280 78 S C -1.333 173.394 174.600 0.213 0.000 1.111 78 S CA -0.868 57.417 58.200 0.142 0.000 0.887 78 S CB 1.254 64.497 63.200 0.072 0.000 1.095 78 S HN 0.628 nan 8.310 nan 0.000 0.476 79 Y N -2.129 118.189 120.300 0.029 0.000 2.552 79 Y HA 0.747 5.302 4.550 0.009 0.000 0.337 79 Y C -1.330 174.573 175.900 0.005 0.000 1.094 79 Y CA -1.461 56.650 58.100 0.018 0.000 1.028 79 Y CB 0.310 38.782 38.460 0.020 0.000 1.321 79 Y HN 0.805 nan 8.280 nan 0.000 0.456 80 c N 2.567 121.242 118.600 0.125 0.000 2.347 80 c HA 0.750 5.323 4.570 0.006 0.000 0.353 80 c C 0.393 174.539 174.090 0.092 0.000 1.273 80 c CA -0.089 56.254 56.329 0.023 0.000 1.861 80 c CB 0.504 43.028 42.510 0.023 0.000 2.420 80 c HN 0.879 nan 8.230 nan 0.000 0.542 81 T N 1.817 116.377 114.554 0.011 0.000 2.907 81 T HA 0.506 4.860 4.350 0.006 0.000 0.292 81 T C -0.295 174.388 174.700 -0.027 0.000 1.043 81 T CA -0.144 61.992 62.100 0.060 0.000 1.003 81 T CB 1.283 70.230 68.868 0.132 0.000 1.084 81 T HN 0.681 nan 8.240 nan 0.000 0.483 82 T N 3.396 117.919 114.554 -0.052 0.000 2.771 82 T HA 0.434 4.787 4.350 0.006 0.000 0.291 82 T C 0.034 174.572 174.700 -0.270 0.000 0.954 82 T CA -0.284 61.715 62.100 -0.168 0.000 1.045 82 T CB 0.898 69.638 68.868 -0.213 0.000 0.917 82 T HN 0.557 nan 8.240 nan 0.000 0.484 83 T N 4.312 118.707 114.554 -0.266 0.000 2.907 83 T HA 0.347 4.700 4.350 0.006 0.000 0.284 83 T C -0.007 174.466 174.700 -0.378 0.000 1.004 83 T CA -0.639 61.326 62.100 -0.225 0.000 1.063 83 T CB 0.477 69.275 68.868 -0.117 0.000 0.992 83 T HN 0.516 nan 8.240 nan 0.000 0.483 84 H N 0.287 119.280 119.070 -0.129 0.000 2.676 84 H HA 0.683 5.239 4.556 -0.000 0.000 0.352 84 H C 0.001 175.161 175.328 -0.279 0.000 1.193 84 H CA -0.607 55.321 56.048 -0.200 0.000 1.243 84 H CB 2.140 31.749 29.762 -0.255 0.000 1.751 84 H HN 0.510 nan 8.280 nan 0.000 0.567 85 T N 0.209 114.642 114.554 -0.202 0.000 2.841 85 T HA 0.477 4.831 4.350 0.006 0.000 0.296 85 T C -1.582 172.878 174.700 -0.400 0.000 1.166 85 T CA -0.606 61.337 62.100 -0.261 0.000 1.007 85 T CB 0.773 69.614 68.868 -0.046 0.000 1.253 85 T HN 0.254 nan 8.240 nan 0.000 0.511 86 F N 1.648 121.642 119.950 0.075 0.000 2.427 86 F HA 0.708 5.226 4.527 -0.015 0.000 0.346 86 F C -0.060 175.904 175.800 0.274 0.000 1.120 86 F CA -0.681 57.388 58.000 0.115 0.000 1.033 86 F CB 1.839 40.799 39.000 -0.066 0.000 1.126 86 F HN 0.172 nan 8.300 nan 0.000 0.462 87 V N 2.997 123.221 119.914 0.517 0.000 2.656 87 V HA 0.362 4.485 4.120 0.006 0.000 0.307 87 V C -0.318 176.050 176.094 0.457 0.000 1.051 87 V CA -1.334 61.256 62.300 0.484 0.000 0.893 87 V CB 2.085 34.134 31.823 0.377 0.000 0.999 87 V HN 0.541 nan 8.190 nan 0.000 0.426 88 K N 2.805 123.390 120.400 0.307 0.000 2.368 88 K HA 0.669 4.993 4.320 0.006 0.000 0.282 88 K C -0.286 176.509 176.600 0.324 0.000 1.035 88 K CA 0.452 56.765 56.287 0.043 0.000 0.973 88 K CB 0.867 33.314 32.500 -0.088 0.000 0.957 88 K HN 1.010 nan 8.250 nan 0.000 0.474 89 A N 3.853 126.823 122.820 0.249 0.000 2.604 89 A HA 0.379 4.703 4.320 0.006 0.000 0.295 89 A C -1.464 176.044 177.584 -0.127 0.000 1.067 89 A CA -0.850 51.301 52.037 0.189 0.000 0.683 89 A CB 0.803 20.023 19.000 0.367 0.000 1.281 89 A HN 0.643 nan 8.150 nan 0.000 0.407 90 L N 2.121 123.067 121.223 -0.462 0.000 2.410 90 L HA 0.486 4.829 4.340 0.006 0.000 0.273 90 L C 0.592 177.314 176.870 -0.247 0.000 1.152 90 L CA 0.657 55.142 54.840 -0.592 0.000 0.855 90 L CB 0.971 42.584 42.059 -0.743 0.000 1.129 90 L HN 1.068 nan 8.230 nan 0.000 0.463 91 T N -0.772 113.669 114.554 -0.189 0.000 2.731 91 T HA 0.472 4.826 4.350 0.006 0.000 0.300 91 T C -0.622 174.031 174.700 -0.079 0.000 1.283 91 T CA -0.753 61.290 62.100 -0.096 0.000 1.005 91 T CB 2.162 71.001 68.868 -0.048 0.000 1.420 91 T HN 0.447 nan 8.240 nan 0.000 0.503 92 T N -0.284 114.241 114.554 -0.049 0.000 2.916 92 T HA 0.491 4.844 4.350 0.006 0.000 0.305 92 T C -0.473 174.215 174.700 -0.020 0.000 1.119 92 T CA -0.176 61.902 62.100 -0.036 0.000 1.008 92 T CB 1.742 70.586 68.868 -0.039 0.000 1.129 92 T HN 0.829 nan 8.240 nan 0.000 0.480 93 D N 2.419 122.811 120.400 -0.013 0.000 2.431 93 D HA 0.194 4.838 4.640 0.006 0.000 0.235 93 D C 1.049 177.346 176.300 -0.006 0.000 0.980 93 D CA 0.631 54.627 54.000 -0.006 0.000 0.912 93 D CB 0.466 41.266 40.800 0.000 0.000 1.056 93 D HN 0.570 nan 8.370 nan 0.000 0.494 94 E N -1.608 118.588 120.200 -0.007 0.000 3.297 94 E HA 0.226 4.580 4.350 0.006 0.000 0.232 94 E C 1.108 177.703 176.600 -0.009 0.000 1.143 94 E CA 0.024 56.420 56.400 -0.006 0.000 1.741 94 E CB 1.119 30.817 29.700 -0.004 0.000 1.925 94 E HN -0.159 nan 8.360 nan 0.000 0.924 95 K N -0.428 119.967 120.400 -0.008 0.000 2.591 95 K HA 0.248 4.571 4.320 0.006 0.000 0.207 95 K C -0.447 176.146 176.600 -0.011 0.000 1.711 95 K CA 0.132 56.413 56.287 -0.010 0.000 1.059 95 K CB 1.119 33.614 32.500 -0.007 0.000 1.449 95 K HN -0.014 nan 8.250 nan 0.000 0.605 96 Q N 1.005 120.801 119.800 -0.007 0.000 2.322 96 Q HA 0.440 4.784 4.340 0.006 0.000 0.256 96 Q C -0.894 175.099 176.000 -0.012 0.000 0.960 96 Q CA -0.225 55.575 55.803 -0.005 0.000 0.934 96 Q CB 1.529 30.269 28.738 0.003 0.000 1.200 96 Q HN 0.118 nan 8.270 nan 0.000 0.435 97 A N 2.248 125.056 122.820 -0.020 0.000 2.288 97 A HA 0.865 5.188 4.320 0.006 0.000 0.320 97 A C -0.920 176.641 177.584 -0.037 0.000 1.217 97 A CA -0.128 51.884 52.037 -0.042 0.000 0.840 97 A CB 1.167 20.129 19.000 -0.064 0.000 1.179 97 A HN 0.758 nan 8.150 nan 0.000 0.504 98 A N 1.250 124.039 122.820 -0.051 0.000 2.557 98 A HA 0.674 4.997 4.320 0.006 0.000 0.292 98 A C -1.922 175.630 177.584 -0.052 0.000 1.139 98 A CA -0.735 51.299 52.037 -0.004 0.000 0.665 98 A CB 0.305 19.353 19.000 0.081 0.000 1.285 98 A HN 0.892 nan 8.150 nan 0.000 0.433 99 W N 1.276 122.554 121.300 -0.036 0.000 2.485 99 W HA 0.605 5.267 4.660 0.003 0.000 0.315 99 W C 0.762 177.219 176.519 -0.103 0.000 1.304 99 W CA 0.547 57.854 57.345 -0.062 0.000 1.345 99 W CB 0.457 29.869 29.460 -0.080 0.000 1.368 99 W HN 0.515 nan 8.180 nan 0.000 0.497 100 R N 2.135 122.676 120.500 0.067 0.000 2.807 100 R HA 0.498 4.842 4.340 0.006 0.000 0.276 100 R C -1.176 175.142 176.300 0.030 0.000 0.979 100 R CA -1.318 54.800 56.100 0.031 0.000 0.928 100 R CB 1.636 31.970 30.300 0.056 0.000 1.191 100 R HN 0.119 nan 8.270 nan 0.000 0.471 101 F N 3.565 123.592 119.950 0.129 0.000 2.444 101 F HA 0.279 4.819 4.527 0.022 0.000 0.360 101 F C 0.695 176.601 175.800 0.175 0.000 1.106 101 F CA -0.455 57.642 58.000 0.161 0.000 1.170 101 F CB 0.403 39.460 39.000 0.096 0.000 1.113 101 F HN 0.291 nan 8.300 nan 0.000 0.521 102 I N 0.856 121.629 120.570 0.339 0.000 2.607 102 I HA 0.583 4.757 4.170 0.006 0.000 0.305 102 I C -0.092 176.133 176.117 0.179 0.000 0.995 102 I CA -1.233 60.179 61.300 0.187 0.000 1.148 102 I CB 1.620 39.614 38.000 -0.010 0.000 1.323 102 I HN 0.383 nan 8.210 nan 0.000 0.461 103 R N 4.713 125.261 120.500 0.080 0.000 2.288 103 R HA 0.445 4.789 4.340 0.006 0.000 0.330 103 R C -1.040 175.216 176.300 -0.074 0.000 1.069 103 R CA -0.319 55.726 56.100 -0.092 0.000 0.941 103 R CB 0.363 30.568 30.300 -0.158 0.000 0.998 103 R HN 0.543 nan 8.270 nan 0.000 0.452 104 I N 3.399 123.934 120.570 -0.058 0.000 2.474 104 I HA 0.192 4.365 4.170 0.006 0.000 0.294 104 I C -0.216 175.922 176.117 0.035 0.000 1.005 104 I CA -1.022 60.272 61.300 -0.010 0.000 1.113 104 I CB 1.747 39.744 38.000 -0.004 0.000 1.289 104 I HN 0.516 nan 8.210 nan 0.000 0.436 105 D N 3.813 124.223 120.400 0.016 0.000 2.424 105 D HA 0.263 4.906 4.640 0.006 0.000 0.244 105 D C 0.970 177.198 176.300 -0.119 0.000 1.134 105 D CA 0.379 54.297 54.000 -0.138 0.000 0.881 105 D CB 1.104 41.817 40.800 -0.145 0.000 1.191 105 D HN 0.636 nan 8.370 nan 0.000 0.445 106 T N -1.247 113.213 114.554 -0.156 0.000 3.010 106 T HA 0.540 4.894 4.350 0.006 0.000 0.253 106 T C 0.394 175.044 174.700 -0.084 0.000 0.939 106 T CA -0.065 61.986 62.100 -0.081 0.000 0.910 106 T CB 0.594 69.441 68.868 -0.036 0.000 1.226 106 T HN 0.483 nan 8.240 nan 0.000 0.508 107 A N -0.124 122.623 122.820 -0.123 0.000 2.588 107 A HA 0.731 5.055 4.320 0.006 0.000 0.290 107 A C -1.713 175.805 177.584 -0.110 0.000 1.136 107 A CA -0.783 51.196 52.037 -0.096 0.000 0.681 107 A CB 1.283 20.240 19.000 -0.071 0.000 1.282 107 A HN 0.410 nan 8.150 nan 0.000 0.421 108 c N 1.828 120.378 118.600 -0.083 0.000 2.356 108 c HA 0.703 5.276 4.570 0.006 0.000 0.324 108 c C -0.235 173.812 174.090 -0.071 0.000 1.167 108 c CA -0.059 56.225 56.329 -0.076 0.000 1.420 108 c CB -0.837 41.638 42.510 -0.059 0.000 2.036 108 c HN 1.271 nan 8.230 nan 0.000 0.435 109 V N 3.293 123.157 119.914 -0.083 0.000 3.093 109 V HA 0.752 4.875 4.120 0.006 0.000 0.320 109 V C 0.204 176.224 176.094 -0.123 0.000 1.093 109 V CA -0.695 61.547 62.300 -0.096 0.000 1.016 109 V CB 1.197 32.962 31.823 -0.098 0.000 1.096 109 V HN 0.872 nan 8.190 nan 0.000 0.452 110 c N 2.204 120.718 118.600 -0.143 0.000 2.329 110 c HA 0.832 5.406 4.570 0.006 0.000 0.329 110 c C 0.020 173.955 174.090 -0.258 0.000 1.275 110 c CA -0.047 56.170 56.329 -0.187 0.000 1.726 110 c CB 0.035 42.460 42.510 -0.142 0.000 2.291 110 c HN 0.860 nan 8.230 nan 0.000 0.514 111 V N 6.171 125.833 119.914 -0.420 0.000 2.732 111 V HA 0.694 4.818 4.120 0.006 0.000 0.310 111 V C -0.446 175.469 176.094 -0.299 0.000 1.053 111 V CA -0.607 61.425 62.300 -0.447 0.000 0.957 111 V CB 1.707 33.057 31.823 -0.789 0.000 1.018 111 V HN 0.751 nan 8.190 nan 0.000 0.452 112 L N 2.384 123.517 121.223 -0.149 0.000 2.409 112 L HA 0.830 5.173 4.340 0.006 0.000 0.262 112 L C -0.197 176.751 176.870 0.130 0.000 0.992 112 L CA 0.263 55.097 54.840 -0.010 0.000 0.817 112 L CB 2.497 44.477 42.059 -0.133 0.000 1.350 112 L HN 0.936 nan 8.230 nan 0.000 0.411 113 S N 1.491 117.351 115.700 0.267 0.000 2.638 113 S HA 0.757 5.231 4.470 0.006 0.000 0.274 113 S C -0.822 173.987 174.600 0.349 0.000 1.157 113 S CA -1.024 57.338 58.200 0.269 0.000 0.826 113 S CB 1.948 65.264 63.200 0.193 0.000 1.139 113 S HN 0.522 nan 8.310 nan 0.000 0.474 114 R N 0.437 121.049 120.500 0.186 0.000 2.404 114 R HA 0.432 4.775 4.340 0.006 0.000 0.291 114 R C -0.581 175.686 176.300 -0.055 0.000 1.025 114 R CA -0.516 55.569 56.100 -0.024 0.000 0.991 114 R CB 0.846 31.081 30.300 -0.108 0.000 1.053 114 R HN 0.672 nan 8.270 nan 0.000 0.479 115 K N 2.441 122.752 120.400 -0.149 0.000 2.312 115 K HA 0.164 4.488 4.320 0.006 0.000 0.287 115 K C 0.434 176.956 176.600 -0.129 0.000 1.062 115 K CA 0.006 56.229 56.287 -0.107 0.000 0.934 115 K CB 1.236 33.666 32.500 -0.117 0.000 1.027 115 K HN 0.768 nan 8.250 nan 0.000 0.478 116 A N 3.046 125.819 122.820 -0.078 0.000 2.014 116 A HA -0.060 4.264 4.320 0.006 0.000 0.218 116 A C 0.652 178.186 177.584 -0.084 0.000 1.163 116 A CA 1.072 53.065 52.037 -0.074 0.000 0.652 116 A CB -0.658 18.316 19.000 -0.043 0.000 0.808 116 A HN 0.827 nan 8.150 nan 0.000 0.449 117 T N -0.115 114.390 114.554 -0.082 0.000 2.908 117 T HA 0.337 4.690 4.350 0.006 0.000 0.301 117 T C 0.216 174.850 174.700 -0.110 0.000 1.019 117 T CA -0.130 61.922 62.100 -0.080 0.000 1.152 117 T CB 0.550 69.378 68.868 -0.067 0.000 0.966 117 T HN 0.449 nan 8.240 nan 0.000 0.540 118 R N 0.000 120.446 120.500 -0.090 0.000 2.786 118 R HA 0.000 4.344 4.340 0.006 0.000 0.208 118 R CA 0.000 56.041 56.100 -0.098 0.000 0.921 118 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535