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 3hgw_1_D DATA FIRST_RESID 2 DATA SEQUENCE KTPEDCTGLA DIREAIDRID LDIVQALGRR MDYVKAASRF KASEAAIPAP DATA SEQUENCE ERVAAMLPER ARWAEENGLD APFVEGLFAQ IIHWYTAEQI KYWRQTR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.001 0.000 0.988 2 K CA 0.000 56.288 56.287 0.001 0.000 0.838 2 K CB 0.000 32.501 32.500 0.001 0.000 1.064 3 T N -1.420 113.134 114.554 0.001 0.000 2.868 3 T HA 0.208 4.561 4.350 0.005 0.000 0.292 3 T C -1.870 172.830 174.700 0.001 0.000 1.028 3 T CA -1.323 60.777 62.100 0.001 0.000 1.059 3 T CB 0.760 69.628 68.868 0.000 0.000 0.991 3 T HN 0.164 nan 8.240 nan 0.000 0.531 4 P HA -0.115 nan 4.420 nan 0.000 0.216 4 P C 1.163 178.464 177.300 0.001 0.000 1.150 4 P CA 1.189 64.290 63.100 0.002 0.000 0.843 4 P CB 0.015 31.717 31.700 0.002 0.000 0.787 5 E N -0.665 119.535 120.200 0.001 0.000 2.106 5 E HA -0.146 4.206 4.350 0.005 0.000 0.192 5 E C 1.492 178.092 176.600 0.000 0.000 0.984 5 E CA 1.133 57.533 56.400 0.000 0.000 0.806 5 E CB -0.911 28.789 29.700 0.000 0.000 0.750 5 E HN 0.289 nan 8.360 nan 0.000 0.458 6 D N -0.230 120.170 120.400 0.000 0.000 2.347 6 D HA -0.008 4.634 4.640 0.005 0.000 0.215 6 D C -0.165 176.135 176.300 0.000 0.000 0.976 6 D CA 0.209 54.209 54.000 0.000 0.000 0.884 6 D CB -0.221 40.579 40.800 0.000 0.000 0.915 6 D HN 0.138 nan 8.370 nan 0.000 0.526 7 C N 1.355 120.655 119.300 0.000 0.000 2.648 7 C HA 0.112 4.575 4.460 0.005 0.000 0.419 7 C C 2.206 177.196 174.990 -0.000 0.000 1.352 7 C CA 0.067 59.085 59.018 0.000 0.000 1.816 7 C CB 0.366 28.106 27.740 0.000 0.000 2.598 7 C HN 0.405 nan 8.230 nan 0.000 0.598 8 T N 0.295 114.849 114.554 -0.000 0.000 3.037 8 T HA 0.407 4.760 4.350 0.005 0.000 0.251 8 T C 0.702 175.401 174.700 -0.001 0.000 1.079 8 T CA 0.576 62.675 62.100 -0.000 0.000 1.067 8 T CB 0.216 69.084 68.868 -0.000 0.000 0.948 8 T HN 1.011 nan 8.240 nan 0.000 0.496 9 G N -0.112 108.688 108.800 -0.001 0.000 2.554 9 G HA2 0.483 4.446 3.960 0.005 0.000 0.306 9 G HA3 0.483 4.446 3.960 0.005 0.000 0.306 9 G C -0.019 174.880 174.900 -0.001 0.000 1.320 9 G CA -0.632 44.467 45.100 -0.001 0.000 0.800 9 G HN 0.141 nan 8.290 nan 0.000 0.481 10 L N 0.511 121.733 121.223 -0.001 0.000 2.083 10 L HA -0.031 4.312 4.340 0.005 0.000 0.209 10 L C 3.292 180.162 176.870 -0.001 0.000 1.083 10 L CA 1.725 56.564 54.840 -0.001 0.000 0.752 10 L CB -0.499 41.559 42.059 -0.002 0.000 0.899 10 L HN 0.681 nan 8.230 nan 0.000 0.433 11 A N 0.216 123.036 122.820 -0.001 0.000 1.892 11 A HA -0.272 4.051 4.320 0.005 0.000 0.218 11 A C 1.957 179.541 177.584 0.000 0.000 1.188 11 A CA 2.167 54.204 52.037 -0.000 0.000 0.631 11 A CB -0.614 18.386 19.000 -0.000 0.000 0.822 11 A HN 0.360 nan 8.150 nan 0.000 0.447 12 D N -0.127 120.273 120.400 0.000 0.000 2.133 12 D HA -0.154 4.489 4.640 0.005 0.000 0.195 12 D C 1.848 178.149 176.300 0.001 0.000 0.997 12 D CA 1.496 55.496 54.000 0.001 0.000 0.840 12 D CB -0.349 40.452 40.800 0.001 0.000 0.947 12 D HN 0.548 nan 8.370 nan 0.000 0.452 13 I N 0.495 121.066 120.570 0.001 0.000 2.252 13 I HA -0.188 3.985 4.170 0.005 0.000 0.245 13 I C 2.556 178.673 176.117 0.001 0.000 1.102 13 I CA 0.858 62.159 61.300 0.001 0.000 1.385 13 I CB -0.051 37.949 38.000 0.000 0.000 1.064 13 I HN -0.122 nan 8.210 nan 0.000 0.414 14 R N 0.363 120.864 120.500 0.001 0.000 2.096 14 R HA -0.137 4.206 4.340 0.005 0.000 0.235 14 R C 2.166 178.468 176.300 0.002 0.000 1.127 14 R CA 1.052 57.153 56.100 0.001 0.000 0.968 14 R CB -0.175 30.125 30.300 0.000 0.000 0.861 14 R HN 0.303 nan 8.270 nan 0.000 0.440 15 E N 0.498 120.699 120.200 0.002 0.000 2.107 15 E HA -0.070 4.283 4.350 0.005 0.000 0.191 15 E C 1.954 178.556 176.600 0.004 0.000 0.982 15 E CA 1.128 57.530 56.400 0.003 0.000 0.809 15 E CB -0.217 29.485 29.700 0.002 0.000 0.756 15 E HN 0.305 nan 8.360 nan 0.000 0.459 16 A N 1.240 124.062 122.820 0.004 0.000 1.902 16 A HA -0.145 4.178 4.320 0.005 0.000 0.217 16 A C 2.339 179.927 177.584 0.007 0.000 1.181 16 A CA 1.108 53.148 52.037 0.005 0.000 0.623 16 A CB -0.661 18.342 19.000 0.004 0.000 0.818 16 A HN 0.182 nan 8.150 nan 0.000 0.443 17 I N -0.243 120.331 120.570 0.006 0.000 2.226 17 I HA -0.243 3.930 4.170 0.005 0.000 0.245 17 I C 1.941 178.063 176.117 0.008 0.000 1.100 17 I CA 1.429 62.734 61.300 0.008 0.000 1.374 17 I CB -0.472 37.532 38.000 0.006 0.000 1.057 17 I HN 0.239 nan 8.210 nan 0.000 0.413 18 D N 0.577 120.981 120.400 0.007 0.000 2.116 18 D HA -0.239 4.403 4.640 0.005 0.000 0.193 18 D C 2.211 178.516 176.300 0.008 0.000 0.998 18 D CA 1.280 55.284 54.000 0.007 0.000 0.836 18 D CB -0.245 40.558 40.800 0.005 0.000 0.951 18 D HN 0.086 nan 8.370 nan 0.000 0.449 19 R N 0.588 121.093 120.500 0.008 0.000 2.096 19 R HA 0.002 4.345 4.340 0.005 0.000 0.235 19 R C 2.251 178.557 176.300 0.011 0.000 1.127 19 R CA 0.887 56.993 56.100 0.009 0.000 0.968 19 R CB -0.683 29.622 30.300 0.007 0.000 0.861 19 R HN 0.225 nan 8.270 nan 0.000 0.440 20 I N 0.388 120.965 120.570 0.012 0.000 2.252 20 I HA -0.237 3.936 4.170 0.005 0.000 0.245 20 I C 1.431 177.558 176.117 0.017 0.000 1.102 20 I CA 1.521 62.830 61.300 0.015 0.000 1.385 20 I CB -0.312 37.698 38.000 0.016 0.000 1.064 20 I HN 0.160 nan 8.210 nan 0.000 0.414 21 D N 0.543 120.952 120.400 0.015 0.000 2.144 21 D HA -0.156 4.487 4.640 0.005 0.000 0.200 21 D C 1.963 178.271 176.300 0.014 0.000 0.978 21 D CA 1.007 55.016 54.000 0.014 0.000 0.833 21 D CB -0.233 40.574 40.800 0.011 0.000 0.961 21 D HN 0.146 nan 8.370 nan 0.000 0.470 22 L N 1.059 122.290 121.223 0.014 0.000 2.056 22 L HA -0.118 4.225 4.340 0.005 0.000 0.207 22 L C 1.293 178.175 176.870 0.020 0.000 1.078 22 L CA 1.783 56.632 54.840 0.015 0.000 0.749 22 L CB -0.566 41.501 42.059 0.013 0.000 0.901 22 L HN -0.173 nan 8.230 nan 0.000 0.433 23 D N -0.130 120.282 120.400 0.020 0.000 2.123 23 D HA -0.217 4.426 4.640 0.005 0.000 0.196 23 D C 2.295 178.613 176.300 0.030 0.000 0.992 23 D CA 1.964 55.978 54.000 0.023 0.000 0.833 23 D CB -0.150 40.661 40.800 0.019 0.000 0.954 23 D HN 0.452 nan 8.370 nan 0.000 0.455 24 I N 0.200 120.786 120.570 0.027 0.000 2.252 24 I HA -0.206 3.967 4.170 0.005 0.000 0.245 24 I C 2.377 178.515 176.117 0.034 0.000 1.102 24 I CA 0.477 61.794 61.300 0.029 0.000 1.385 24 I CB -0.095 37.915 38.000 0.017 0.000 1.064 24 I HN -0.109 nan 8.210 nan 0.000 0.414 25 V N 0.441 120.374 119.914 0.031 0.000 2.295 25 V HA -0.301 3.822 4.120 0.005 0.000 0.246 25 V C 2.412 178.540 176.094 0.056 0.000 1.049 25 V CA 1.831 64.154 62.300 0.039 0.000 1.024 25 V CB -0.783 31.056 31.823 0.026 0.000 0.648 25 V HN 0.468 nan 8.190 nan 0.000 0.447 26 Q N -0.149 119.680 119.800 0.048 0.000 2.084 26 Q HA -0.166 4.177 4.340 0.005 0.000 0.202 26 Q C 2.452 178.497 176.000 0.075 0.000 0.978 26 Q CA 1.743 57.578 55.803 0.054 0.000 0.844 26 Q CB -0.444 28.319 28.738 0.041 0.000 0.898 26 Q HN 0.673 nan 8.270 nan 0.000 0.426 27 A N 0.996 123.860 122.820 0.074 0.000 1.908 27 A HA -0.178 4.145 4.320 0.005 0.000 0.218 27 A C 2.071 179.731 177.584 0.127 0.000 1.181 27 A CA 1.204 53.296 52.037 0.092 0.000 0.627 27 A CB -0.739 18.304 19.000 0.071 0.000 0.818 27 A HN 0.302 nan 8.150 nan 0.000 0.445 28 L N -0.748 120.549 121.223 0.124 0.000 2.131 28 L HA -0.123 4.220 4.340 0.005 0.000 0.210 28 L C 2.756 179.787 176.870 0.269 0.000 1.092 28 L CA 0.921 55.881 54.840 0.201 0.000 0.759 28 L CB -0.632 41.535 42.059 0.180 0.000 0.903 28 L HN 0.511 nan 8.230 nan 0.000 0.435 29 G N -0.323 108.577 108.800 0.166 0.000 2.402 29 G HA2 -0.192 3.771 3.960 0.005 0.000 0.216 29 G HA3 -0.192 3.771 3.960 0.005 0.000 0.216 29 G C 1.749 176.726 174.900 0.129 0.000 1.162 29 G CA 0.217 45.391 45.100 0.123 0.000 0.777 29 G HN 0.270 nan 8.290 nan 0.000 0.539 30 R N -0.270 120.319 120.500 0.150 0.000 2.115 30 R HA 0.079 4.422 4.340 0.005 0.000 0.230 30 R C 2.598 179.087 176.300 0.314 0.000 1.111 30 R CA 0.735 56.941 56.100 0.177 0.000 0.976 30 R CB -0.262 30.161 30.300 0.204 0.000 0.870 30 R HN 0.229 nan 8.270 nan 0.000 0.445 31 R N 0.570 121.270 120.500 0.333 0.000 2.096 31 R HA -0.149 4.194 4.340 0.005 0.000 0.235 31 R C 2.150 178.729 176.300 0.466 0.000 1.127 31 R CA 1.526 57.858 56.100 0.388 0.000 0.968 31 R CB -0.099 30.354 30.300 0.254 0.000 0.861 31 R HN 0.056 nan 8.270 nan 0.000 0.440 32 M N 1.091 120.951 119.600 0.432 0.000 2.175 32 M HA -0.129 4.354 4.480 0.005 0.000 0.264 32 M C 1.101 177.422 176.300 0.035 0.000 1.063 32 M CA 1.722 57.132 55.300 0.183 0.000 1.119 32 M CB -0.178 32.389 32.600 -0.055 0.000 1.377 32 M HN 0.042 nan 8.290 nan 0.000 0.415 33 D N -0.992 119.409 120.400 0.002 0.000 2.123 33 D HA -0.188 4.455 4.640 0.005 0.000 0.196 33 D C 1.898 178.105 176.300 -0.155 0.000 0.992 33 D CA 1.600 55.513 54.000 -0.145 0.000 0.833 33 D CB -0.486 40.186 40.800 -0.214 0.000 0.954 33 D HN 0.443 nan 8.370 nan 0.000 0.455 34 Y N 0.629 120.952 120.300 0.039 0.000 2.200 34 Y HA -0.126 4.426 4.550 0.004 0.000 0.290 34 Y C 2.562 178.501 175.900 0.066 0.000 1.137 34 Y CA 0.427 58.565 58.100 0.064 0.000 1.163 34 Y CB -0.593 37.922 38.460 0.091 0.000 0.988 34 Y HN -0.168 nan 8.280 nan 0.000 0.518 35 V N 0.088 120.142 119.914 0.234 0.000 2.358 35 V HA -0.283 3.839 4.120 0.005 0.000 0.246 35 V C 2.065 178.187 176.094 0.045 0.000 1.047 35 V CA 1.859 64.265 62.300 0.178 0.000 1.035 35 V CB -0.413 31.570 31.823 0.265 0.000 0.658 35 V HN 0.366 nan 8.190 nan 0.000 0.452 36 K N 0.048 120.376 120.400 -0.120 0.000 2.097 36 K HA -0.055 4.267 4.320 0.005 0.000 0.205 36 K C 2.233 178.684 176.600 -0.250 0.000 1.050 36 K CA 1.316 57.360 56.287 -0.404 0.000 0.938 36 K CB -0.323 31.609 32.500 -0.946 0.000 0.718 36 K HN 0.474 nan 8.250 nan 0.000 0.442 37 A N 1.384 124.117 122.820 -0.146 0.000 1.930 37 A HA -0.033 4.290 4.320 0.005 0.000 0.217 37 A C 2.316 179.809 177.584 -0.152 0.000 1.175 37 A CA 1.533 53.508 52.037 -0.104 0.000 0.627 37 A CB -0.517 18.460 19.000 -0.039 0.000 0.815 37 A HN 0.301 nan 8.150 nan 0.000 0.443 38 A N 0.538 123.378 122.820 0.033 0.000 2.070 38 A HA -0.068 4.255 4.320 0.005 0.000 0.220 38 A C 2.398 180.005 177.584 0.040 0.000 1.159 38 A CA 2.011 54.136 52.037 0.147 0.000 0.656 38 A CB -0.902 18.253 19.000 0.260 0.000 0.800 38 A HN 1.007 nan 8.150 nan 0.000 0.453 39 S N 0.191 115.928 115.700 0.062 0.000 2.419 39 S HA -0.211 4.262 4.470 0.005 0.000 0.233 39 S C 1.845 176.518 174.600 0.122 0.000 1.016 39 S CA 1.193 59.530 58.200 0.228 0.000 0.974 39 S CB -0.507 62.923 63.200 0.382 0.000 0.786 39 S HN 0.656 nan 8.310 nan 0.000 0.492 40 R N -0.033 120.329 120.500 -0.229 0.000 2.193 40 R HA 0.039 4.382 4.340 0.005 0.000 0.229 40 R C 0.718 176.870 176.300 -0.247 0.000 1.110 40 R CA 1.380 57.255 56.100 -0.374 0.000 0.988 40 R CB -0.400 29.504 30.300 -0.660 0.000 0.871 40 R HN 0.531 nan 8.270 nan 0.000 0.458 41 F N 0.467 120.508 119.950 0.150 0.000 2.693 41 F HA 0.240 4.770 4.527 0.004 0.000 0.303 41 F C 0.335 176.220 175.800 0.142 0.000 1.097 41 F CA -0.228 57.846 58.000 0.124 0.000 1.330 41 F CB 0.142 39.201 39.000 0.098 0.000 1.067 41 F HN -0.366 nan 8.300 nan 0.000 0.565 42 K N 0.432 121.018 120.400 0.310 0.000 2.274 42 K HA 0.594 4.916 4.320 0.005 0.000 0.262 42 K C 0.751 177.569 176.600 0.364 0.000 0.961 42 K CA -0.120 56.328 56.287 0.269 0.000 0.833 42 K CB 2.016 34.626 32.500 0.183 0.000 1.102 42 K HN 0.011 nan 8.250 nan 0.000 0.436 43 A N 1.676 124.633 122.820 0.229 0.000 2.123 43 A HA -0.005 4.318 4.320 0.005 0.000 0.214 43 A C 0.482 178.226 177.584 0.267 0.000 1.152 43 A CA 0.784 52.970 52.037 0.248 0.000 0.728 43 A CB 0.003 19.089 19.000 0.142 0.000 0.814 43 A HN 0.677 nan 8.150 nan 0.000 0.464 44 S N -2.052 113.652 115.700 0.006 0.000 2.537 44 S HA 0.376 4.849 4.470 0.005 0.000 0.270 44 S C 0.233 174.312 174.600 -0.869 0.000 1.142 44 S CA 0.052 58.037 58.200 -0.358 0.000 0.870 44 S CB 1.404 64.496 63.200 -0.180 0.000 1.112 44 S HN 0.296 nan 8.310 nan 0.000 0.466 45 E N 1.548 120.950 120.200 -1.330 0.000 2.160 45 E HA -0.189 4.164 4.350 0.005 0.000 0.195 45 E C 1.801 178.109 176.600 -0.487 0.000 0.991 45 E CA 1.492 57.271 56.400 -1.034 0.000 0.810 45 E CB -0.370 28.869 29.700 -0.768 0.000 0.742 45 E HN 0.820 nan 8.360 nan 0.000 0.466 46 A N 0.751 123.363 122.820 -0.347 0.000 2.066 46 A HA 0.115 4.438 4.320 0.005 0.000 0.218 46 A C 2.177 179.670 177.584 -0.151 0.000 1.157 46 A CA 1.111 53.031 52.037 -0.196 0.000 0.670 46 A CB -0.281 18.637 19.000 -0.138 0.000 0.804 46 A HN 0.356 nan 8.150 nan 0.000 0.453 47 A N -0.567 122.151 122.820 -0.170 0.000 2.238 47 A HA 0.379 4.702 4.320 0.005 0.000 0.208 47 A C 0.619 178.147 177.584 -0.092 0.000 1.177 47 A CA -0.018 51.958 52.037 -0.102 0.000 0.804 47 A CB -0.445 18.513 19.000 -0.070 0.000 0.823 47 A HN 0.425 nan 8.150 nan 0.000 0.482 48 I N 2.428 122.912 120.570 -0.142 0.000 2.297 48 I HA 0.255 4.428 4.170 0.005 0.000 0.291 48 I C -2.165 173.912 176.117 -0.066 0.000 1.033 48 I CA -1.899 59.344 61.300 -0.095 0.000 1.253 48 I CB 1.442 39.362 38.000 -0.134 0.000 1.396 48 I HN 0.134 nan 8.210 nan 0.000 0.476 49 P HA 0.366 nan 4.420 nan 0.000 0.286 49 P C -0.865 176.434 177.300 -0.002 0.000 1.292 49 P CA -0.756 62.346 63.100 0.002 0.000 0.842 49 P CB 1.216 32.932 31.700 0.027 0.000 1.207 50 A N 1.774 124.600 122.820 0.010 0.000 2.484 50 A HA 0.296 4.619 4.320 0.005 0.000 0.268 50 A C -1.448 176.139 177.584 0.004 0.000 1.114 50 A CA -0.833 51.208 52.037 0.006 0.000 0.780 50 A CB -0.985 18.023 19.000 0.014 0.000 1.061 50 A HN 0.358 nan 8.150 nan 0.000 0.505 51 P HA -0.143 nan 4.420 nan 0.000 0.218 51 P C 0.785 178.083 177.300 -0.004 0.000 1.148 51 P CA 1.358 64.458 63.100 0.000 0.000 0.822 51 P CB 0.266 31.965 31.700 -0.003 0.000 0.784 52 E N -0.913 119.282 120.200 -0.007 0.000 2.152 52 E HA -0.143 4.210 4.350 0.005 0.000 0.192 52 E C 2.083 178.672 176.600 -0.018 0.000 0.983 52 E CA 0.652 57.044 56.400 -0.014 0.000 0.818 52 E CB -0.489 29.203 29.700 -0.013 0.000 0.758 52 E HN 0.040 nan 8.360 nan 0.000 0.467 53 R N 0.865 121.358 120.500 -0.011 0.000 2.070 53 R HA -0.097 4.246 4.340 0.005 0.000 0.232 53 R C 1.955 178.242 176.300 -0.021 0.000 1.138 53 R CA 1.507 57.599 56.100 -0.013 0.000 0.936 53 R CB -0.955 29.348 30.300 0.004 0.000 0.839 53 R HN 0.095 nan 8.270 nan 0.000 0.429 54 V N 1.258 121.167 119.914 -0.007 0.000 2.324 54 V HA -0.248 3.875 4.120 0.005 0.000 0.250 54 V C 2.403 178.481 176.094 -0.026 0.000 1.060 54 V CA 2.091 64.388 62.300 -0.005 0.000 1.042 54 V CB -1.108 30.726 31.823 0.019 0.000 0.650 54 V HN 0.585 nan 8.190 nan 0.000 0.450 55 A N -0.525 122.279 122.820 -0.027 0.000 2.015 55 A HA 0.026 4.349 4.320 0.005 0.000 0.219 55 A C 2.293 179.841 177.584 -0.061 0.000 1.163 55 A CA 1.889 53.904 52.037 -0.037 0.000 0.646 55 A CB -0.442 18.542 19.000 -0.028 0.000 0.806 55 A HN 0.581 nan 8.150 nan 0.000 0.448 56 A N -1.040 121.738 122.820 -0.070 0.000 1.997 56 A HA 0.202 4.525 4.320 0.005 0.000 0.212 56 A C 2.110 179.601 177.584 -0.154 0.000 1.178 56 A CA 0.981 52.958 52.037 -0.101 0.000 0.698 56 A CB -0.392 18.557 19.000 -0.084 0.000 0.842 56 A HN 0.445 nan 8.150 nan 0.000 0.458 57 M N -0.283 119.233 119.600 -0.140 0.000 2.108 57 M HA -0.162 4.321 4.480 0.005 0.000 0.261 57 M C 2.059 178.208 176.300 -0.252 0.000 1.066 57 M CA 1.561 56.744 55.300 -0.194 0.000 1.107 57 M CB -0.542 31.990 32.600 -0.113 0.000 1.356 57 M HN 0.388 nan 8.290 nan 0.000 0.406 58 L N -0.282 120.842 121.223 -0.164 0.000 2.005 58 L HA -0.136 4.206 4.340 0.005 0.000 0.207 58 L C -0.378 176.379 176.870 -0.188 0.000 1.072 58 L CA 1.322 56.076 54.840 -0.143 0.000 0.744 58 L CB -2.142 39.878 42.059 -0.065 0.000 0.895 58 L HN 0.168 nan 8.230 nan 0.000 0.433 59 P HA -0.220 nan 4.420 nan 0.000 0.218 59 P C 1.267 178.390 177.300 -0.295 0.000 1.148 59 P CA 1.510 64.500 63.100 -0.183 0.000 0.822 59 P CB 0.022 31.636 31.700 -0.143 0.000 0.784 60 E N 0.249 120.192 120.200 -0.428 0.000 2.077 60 E HA -0.188 4.165 4.350 0.005 0.000 0.193 60 E C 2.185 178.138 176.600 -1.078 0.000 0.989 60 E CA 0.989 56.934 56.400 -0.758 0.000 0.800 60 E CB -0.017 29.184 29.700 -0.832 0.000 0.746 60 E HN 0.076 nan 8.360 nan 0.000 0.452 61 R N 0.135 120.158 120.500 -0.796 0.000 2.073 61 R HA -0.009 4.333 4.340 0.005 0.000 0.229 61 R C 2.395 178.556 176.300 -0.232 0.000 1.120 61 R CA 0.961 56.715 56.100 -0.577 0.000 0.967 61 R CB -0.674 29.194 30.300 -0.721 0.000 0.862 61 R HN 0.191 nan 8.270 nan 0.000 0.436 62 A N 1.863 124.567 122.820 -0.193 0.000 1.883 62 A HA -0.224 4.099 4.320 0.005 0.000 0.217 62 A C 2.327 179.881 177.584 -0.049 0.000 1.186 62 A CA 1.726 53.720 52.037 -0.071 0.000 0.624 62 A CB -0.538 18.420 19.000 -0.069 0.000 0.822 62 A HN 0.255 nan 8.150 nan 0.000 0.444 63 R N -1.579 118.841 120.500 -0.134 0.000 2.081 63 R HA -0.176 4.167 4.340 0.005 0.000 0.235 63 R C 1.981 178.313 176.300 0.054 0.000 1.131 63 R CA 1.713 57.765 56.100 -0.080 0.000 0.960 63 R CB -0.298 29.906 30.300 -0.160 0.000 0.856 63 R HN 0.696 nan 8.270 nan 0.000 0.436 64 W N 0.380 121.642 121.300 -0.063 0.000 2.338 64 W HA -0.103 4.560 4.660 0.005 0.000 0.304 64 W C 2.326 178.832 176.519 -0.022 0.000 1.212 64 W CA 0.991 58.301 57.345 -0.057 0.000 1.264 64 W CB -1.168 28.232 29.460 -0.101 0.000 1.142 64 W HN 0.299 nan 8.180 nan 0.000 0.512 65 A N 0.411 123.362 122.820 0.218 0.000 1.865 65 A HA -0.227 4.095 4.320 0.005 0.000 0.217 65 A C 1.978 179.639 177.584 0.127 0.000 1.191 65 A CA 1.961 54.098 52.037 0.167 0.000 0.623 65 A CB -0.838 18.255 19.000 0.155 0.000 0.826 65 A HN 0.175 nan 8.150 nan 0.000 0.444 66 E N -0.050 120.210 120.200 0.100 0.000 2.130 66 E HA -0.219 4.134 4.350 0.005 0.000 0.196 66 E C 1.813 178.457 176.600 0.074 0.000 0.998 66 E CA 1.564 58.009 56.400 0.075 0.000 0.806 66 E CB -0.377 29.355 29.700 0.052 0.000 0.738 66 E HN 0.791 nan 8.360 nan 0.000 0.459 67 E N 0.090 120.345 120.200 0.092 0.000 2.347 67 E HA -0.089 4.264 4.350 0.005 0.000 0.196 67 E C 0.678 177.316 176.600 0.064 0.000 1.008 67 E CA 0.435 56.884 56.400 0.081 0.000 0.852 67 E CB -0.030 29.737 29.700 0.111 0.000 0.783 67 E HN 0.161 nan 8.360 nan 0.000 0.505 68 N N -0.993 117.751 118.700 0.074 0.000 2.275 68 N HA 0.150 4.893 4.740 0.005 0.000 0.236 68 N C 0.079 175.623 175.510 0.058 0.000 1.154 68 N CA 0.379 53.463 53.050 0.057 0.000 0.866 68 N CB 1.704 40.228 38.487 0.061 0.000 1.093 68 N HN 0.130 nan 8.380 nan 0.000 0.515 69 G N 0.383 109.217 108.800 0.057 0.000 2.143 69 G HA2 -0.255 3.708 3.960 0.005 0.000 0.248 69 G HA3 -0.255 3.708 3.960 0.005 0.000 0.248 69 G C -0.259 174.677 174.900 0.061 0.000 0.991 69 G CA 0.099 45.228 45.100 0.049 0.000 0.689 69 G HN 0.228 nan 8.290 nan 0.000 0.522 70 L N -0.547 120.728 121.223 0.086 0.000 2.319 70 L HA 0.598 4.940 4.340 0.005 0.000 0.267 70 L C 0.077 177.021 176.870 0.124 0.000 1.011 70 L CA -1.214 53.696 54.840 0.117 0.000 0.818 70 L CB 1.542 43.700 42.059 0.166 0.000 1.316 70 L HN 0.102 nan 8.230 nan 0.000 0.432 71 D N 0.426 120.917 120.400 0.151 0.000 2.371 71 D HA 0.292 4.935 4.640 0.005 0.000 0.256 71 D C 0.733 177.139 176.300 0.178 0.000 1.193 71 D CA 0.299 54.387 54.000 0.147 0.000 0.881 71 D CB 1.783 42.669 40.800 0.142 0.000 1.143 71 D HN 0.595 nan 8.370 nan 0.000 0.473 72 A N 5.555 128.444 122.820 0.114 0.000 1.858 72 A HA -0.051 4.272 4.320 0.005 0.000 0.216 72 A C -0.450 177.185 177.584 0.086 0.000 1.190 72 A CA 0.985 53.074 52.037 0.085 0.000 0.617 72 A CB -1.391 17.637 19.000 0.045 0.000 0.827 72 A HN 0.599 nan 8.150 nan 0.000 0.443 73 P HA -0.187 nan 4.420 nan 0.000 0.215 73 P C 1.520 178.891 177.300 0.118 0.000 1.157 73 P CA 1.324 64.475 63.100 0.085 0.000 0.874 73 P CB -0.179 31.571 31.700 0.084 0.000 0.790 74 F N 0.293 120.263 119.950 0.033 0.000 2.102 74 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 74 F C 1.875 177.709 175.800 0.057 0.000 1.105 74 F CA 1.455 59.476 58.000 0.034 0.000 1.239 74 F CB -0.990 38.026 39.000 0.027 0.000 0.991 74 F HN -0.308 nan 8.300 nan 0.000 0.474 75 V N 0.577 120.407 119.914 -0.139 0.000 2.515 75 V HA -0.254 3.869 4.120 0.005 0.000 0.250 75 V C 2.394 178.490 176.094 0.003 0.000 1.058 75 V CA 2.096 64.301 62.300 -0.158 0.000 1.064 75 V CB -0.787 31.112 31.823 0.127 0.000 0.675 75 V HN 0.455 nan 8.190 nan 0.000 0.461 76 E N 0.497 120.706 120.200 0.015 0.000 2.106 76 E HA -0.165 4.188 4.350 0.005 0.000 0.192 76 E C 2.294 178.897 176.600 0.004 0.000 0.984 76 E CA 1.277 57.696 56.400 0.031 0.000 0.806 76 E CB -0.365 29.337 29.700 0.003 0.000 0.750 76 E HN 0.585 nan 8.360 nan 0.000 0.458 77 G N 1.410 110.174 108.800 -0.060 0.000 2.418 77 G HA2 -0.266 3.696 3.960 0.005 0.000 0.217 77 G HA3 -0.266 3.696 3.960 0.005 0.000 0.217 77 G C 1.512 176.329 174.900 -0.139 0.000 1.158 77 G CA 0.826 45.878 45.100 -0.080 0.000 0.771 77 G HN 0.304 nan 8.290 nan 0.000 0.545 78 L N -0.459 120.588 121.223 -0.294 0.000 2.012 78 L HA 0.071 4.414 4.340 0.005 0.000 0.210 78 L C 2.530 179.218 176.870 -0.302 0.000 1.073 78 L CA 1.758 56.373 54.840 -0.374 0.000 0.748 78 L CB -0.559 41.126 42.059 -0.623 0.000 0.891 78 L HN 0.183 nan 8.230 nan 0.000 0.431 79 F N -0.201 119.663 119.950 -0.143 0.000 2.234 79 F HA -0.096 4.434 4.527 0.004 0.000 0.299 79 F C 2.475 178.246 175.800 -0.048 0.000 1.087 79 F CA 1.136 59.084 58.000 -0.086 0.000 1.340 79 F CB -0.974 37.983 39.000 -0.072 0.000 1.031 79 F HN 0.213 nan 8.300 nan 0.000 0.500 80 A N -0.237 122.640 122.820 0.096 0.000 1.908 80 A HA -0.273 4.050 4.320 0.005 0.000 0.218 80 A C 2.149 179.785 177.584 0.087 0.000 1.181 80 A CA 1.928 54.005 52.037 0.068 0.000 0.627 80 A CB -0.788 18.221 19.000 0.015 0.000 0.818 80 A HN 0.453 nan 8.150 nan 0.000 0.445 81 Q N -0.676 119.146 119.800 0.036 0.000 2.079 81 Q HA -0.080 4.263 4.340 0.005 0.000 0.200 81 Q C 2.106 178.212 176.000 0.177 0.000 0.974 81 Q CA 1.426 57.281 55.803 0.087 0.000 0.840 81 Q CB -0.310 28.425 28.738 -0.005 0.000 0.898 81 Q HN 0.750 nan 8.270 nan 0.000 0.430 82 I N 0.638 121.236 120.570 0.047 0.000 2.099 82 I HA -0.327 3.846 4.170 0.005 0.000 0.239 82 I C 2.250 178.460 176.117 0.155 0.000 1.066 82 I CA 1.337 62.660 61.300 0.038 0.000 1.324 82 I CB -0.340 37.508 38.000 -0.253 0.000 1.037 82 I HN 0.195 nan 8.210 nan 0.000 0.401 83 I N -0.041 120.604 120.570 0.124 0.000 2.208 83 I HA -0.364 3.809 4.170 0.005 0.000 0.245 83 I C 2.684 178.946 176.117 0.241 0.000 1.097 83 I CA 1.736 63.129 61.300 0.155 0.000 1.363 83 I CB -0.593 37.488 38.000 0.135 0.000 1.051 83 I HN 0.318 nan 8.210 nan 0.000 0.413 84 H N 0.153 119.324 119.070 0.168 0.000 2.321 84 H HA -0.275 4.292 4.556 0.019 0.000 0.300 84 H C 2.078 177.543 175.328 0.228 0.000 1.087 84 H CA 2.147 58.294 56.048 0.165 0.000 1.319 84 H CB -0.282 29.567 29.762 0.145 0.000 1.379 84 H HN 0.447 nan 8.280 nan 0.000 0.501 85 W N 0.550 121.935 121.300 0.141 0.000 2.381 85 W HA -0.237 4.420 4.660 -0.004 0.000 0.301 85 W C 1.214 177.793 176.519 0.100 0.000 1.205 85 W CA 1.484 58.883 57.345 0.089 0.000 1.285 85 W CB -0.632 28.933 29.460 0.175 0.000 1.133 85 W HN 0.330 nan 8.180 nan 0.000 0.521 86 Y N 0.749 121.133 120.300 0.140 0.000 2.242 86 Y HA -0.238 4.313 4.550 0.002 0.000 0.291 86 Y C 2.857 178.732 175.900 -0.040 0.000 1.137 86 Y CA 1.957 60.089 58.100 0.054 0.000 1.181 86 Y CB -0.773 37.761 38.460 0.123 0.000 0.989 86 Y HN -0.221 nan 8.280 nan 0.000 0.527 87 T N -0.057 114.562 114.554 0.107 0.000 2.635 87 T HA -0.306 4.047 4.350 0.005 0.000 0.267 87 T C 2.163 176.791 174.700 -0.120 0.000 1.040 87 T CA 1.496 63.591 62.100 -0.009 0.000 1.156 87 T CB -0.598 68.251 68.868 -0.032 0.000 0.863 87 T HN 0.490 nan 8.240 nan 0.000 0.430 88 A N 1.522 124.192 122.820 -0.250 0.000 1.902 88 A HA -0.129 4.194 4.320 0.005 0.000 0.217 88 A C 2.304 179.701 177.584 -0.312 0.000 1.181 88 A CA 1.378 53.213 52.037 -0.335 0.000 0.623 88 A CB -0.395 18.294 19.000 -0.519 0.000 0.818 88 A HN 0.359 nan 8.150 nan 0.000 0.443 89 E N -0.473 119.505 120.200 -0.371 0.000 2.106 89 E HA -0.225 4.128 4.350 0.005 0.000 0.192 89 E C 2.121 178.666 176.600 -0.092 0.000 0.984 89 E CA 1.350 57.580 56.400 -0.283 0.000 0.806 89 E CB -0.417 29.065 29.700 -0.363 0.000 0.750 89 E HN 0.842 nan 8.360 nan 0.000 0.458 90 Q N 0.379 120.153 119.800 -0.044 0.000 2.084 90 Q HA -0.134 4.209 4.340 0.005 0.000 0.202 90 Q C 2.306 178.384 176.000 0.131 0.000 0.978 90 Q CA 1.089 56.932 55.803 0.067 0.000 0.844 90 Q CB -0.072 28.709 28.738 0.072 0.000 0.898 90 Q HN 0.242 nan 8.270 nan 0.000 0.426 91 I N 0.519 121.107 120.570 0.030 0.000 2.179 91 I HA -0.318 3.855 4.170 0.005 0.000 0.242 91 I C 2.324 178.497 176.117 0.093 0.000 1.088 91 I CA 1.339 62.656 61.300 0.027 0.000 1.357 91 I CB -0.230 37.725 38.000 -0.075 0.000 1.051 91 I HN 0.148 nan 8.210 nan 0.000 0.409 92 K N -0.097 120.320 120.400 0.028 0.000 2.044 92 K HA -0.272 4.051 4.320 0.005 0.000 0.210 92 K C 2.253 178.910 176.600 0.094 0.000 1.049 92 K CA 2.043 58.349 56.287 0.032 0.000 0.927 92 K CB -0.481 32.002 32.500 -0.028 0.000 0.713 92 K HN 0.263 nan 8.250 nan 0.000 0.443 93 Y N -0.216 120.092 120.300 0.013 0.000 2.224 93 Y HA -0.257 4.295 4.550 0.004 0.000 0.289 93 Y C 2.159 178.092 175.900 0.055 0.000 1.146 93 Y CA 1.434 59.542 58.100 0.013 0.000 1.182 93 Y CB -0.269 38.189 38.460 -0.004 0.000 0.983 93 Y HN 0.215 nan 8.280 nan 0.000 0.524 94 W N 1.110 122.423 121.300 0.022 0.000 2.355 94 W HA -0.178 4.486 4.660 0.007 0.000 0.309 94 W C 2.392 178.847 176.519 -0.106 0.000 1.206 94 W CA 2.141 59.462 57.345 -0.041 0.000 1.284 94 W CB -0.209 29.254 29.460 0.005 0.000 1.145 94 W HN -0.135 nan 8.180 nan 0.000 0.502 95 R N -0.170 120.529 120.500 0.332 0.000 2.081 95 R HA -0.199 4.144 4.340 0.005 0.000 0.235 95 R C 2.253 178.514 176.300 -0.065 0.000 1.131 95 R CA 1.978 58.188 56.100 0.184 0.000 0.960 95 R CB -0.673 29.721 30.300 0.157 0.000 0.856 95 R HN 0.355 nan 8.270 nan 0.000 0.436 96 Q N -0.674 119.050 119.800 -0.127 0.000 2.167 96 Q HA -0.109 4.234 4.340 0.005 0.000 0.202 96 Q C 1.827 177.651 176.000 -0.293 0.000 0.970 96 Q CA 1.923 57.609 55.803 -0.194 0.000 0.855 96 Q CB 0.207 28.823 28.738 -0.204 0.000 0.911 96 Q HN 0.477 nan 8.270 nan 0.000 0.438 97 T N -3.144 111.153 114.554 -0.430 0.000 2.990 97 T HA 0.253 4.606 4.350 0.005 0.000 0.249 97 T C 0.780 175.208 174.700 -0.453 0.000 1.039 97 T CA -0.253 61.567 62.100 -0.466 0.000 1.036 97 T CB 0.455 68.936 68.868 -0.645 0.000 0.994 97 T HN -0.048 nan 8.240 nan 0.000 0.489 98 R N 0.000 120.147 120.500 -0.588 0.000 2.786 98 R HA 0.000 4.343 4.340 0.005 0.000 0.208 98 R CA 0.000 55.649 56.100 -0.752 0.000 0.921 98 R CB 0.000 29.484 30.300 -1.360 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535