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 3mhh_1_B DATA FIRST_RESID 4 DATA SEQUENCE DTAQLKSQIQ QYLVESGNYE LISNELKARL LQEGWVDKVK DLTKSEMNIN DATA SEQUENCE ESTNFTQILS TVEPKALEMV SDSTRETVLK QIREFLEEIV DTQ 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.301 176.300 0.002 0.000 2.045 4 D CA 0.000 54.000 54.000 0.000 0.000 0.868 4 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 5 T N -2.797 111.759 114.554 0.002 0.000 2.612 5 T HA 0.699 5.049 4.350 0.000 0.000 0.296 5 T C -0.246 174.457 174.700 0.005 0.000 1.148 5 T CA -0.236 61.866 62.100 0.003 0.000 1.077 5 T CB 1.018 69.888 68.868 0.003 0.000 1.591 5 T HN 0.513 nan 8.240 nan 0.000 0.479 6 A N 0.399 123.223 122.820 0.006 0.000 2.412 6 A HA 0.276 4.596 4.320 0.000 0.000 0.253 6 A C 1.388 178.976 177.584 0.008 0.000 1.334 6 A CA 0.231 52.273 52.037 0.008 0.000 0.929 6 A CB -1.138 17.868 19.000 0.009 0.000 0.983 6 A HN 0.744 nan 8.150 nan 0.000 0.508 7 Q N -1.364 118.440 119.800 0.006 0.000 2.282 7 Q HA 0.254 4.595 4.340 0.000 0.000 0.206 7 Q C 1.331 177.335 176.000 0.008 0.000 0.878 7 Q CA -0.154 55.652 55.803 0.006 0.000 0.944 7 Q CB -0.256 28.483 28.738 0.003 0.000 1.100 7 Q HN 0.344 nan 8.270 nan 0.000 0.509 8 L N 1.608 122.837 121.223 0.009 0.000 2.042 8 L HA -0.171 4.169 4.340 0.000 0.000 0.210 8 L C 2.229 179.111 176.870 0.019 0.000 1.076 8 L CA 2.010 56.856 54.840 0.011 0.000 0.749 8 L CB -0.343 41.722 42.059 0.011 0.000 0.893 8 L HN 0.229 nan 8.230 nan 0.000 0.432 9 K N -0.948 119.465 120.400 0.021 0.000 2.001 9 K HA -0.151 4.169 4.320 0.000 0.000 0.208 9 K C 2.178 178.794 176.600 0.027 0.000 1.048 9 K CA 1.567 57.872 56.287 0.030 0.000 0.932 9 K CB -0.170 32.348 32.500 0.029 0.000 0.715 9 K HN 0.575 nan 8.250 nan 0.000 0.437 10 S N 0.786 116.494 115.700 0.013 0.000 2.370 10 S HA -0.227 4.244 4.470 0.000 0.000 0.226 10 S C 2.022 176.623 174.600 0.003 0.000 1.033 10 S CA 1.204 59.404 58.200 -0.001 0.000 1.011 10 S CB -0.492 62.704 63.200 -0.006 0.000 0.852 10 S HN 0.395 nan 8.310 nan 0.000 0.457 11 Q N 0.677 120.486 119.800 0.014 0.000 2.084 11 Q HA 0.033 4.373 4.340 0.000 0.000 0.202 11 Q C 2.294 178.327 176.000 0.054 0.000 0.978 11 Q CA 1.566 57.383 55.803 0.023 0.000 0.844 11 Q CB -0.399 28.349 28.738 0.017 0.000 0.898 11 Q HN 0.616 nan 8.270 nan 0.000 0.426 12 I N 0.532 121.139 120.570 0.061 0.000 2.252 12 I HA -0.298 3.873 4.170 0.000 0.000 0.245 12 I C 2.282 178.486 176.117 0.143 0.000 1.102 12 I CA 1.207 62.575 61.300 0.114 0.000 1.385 12 I CB -0.199 37.857 38.000 0.093 0.000 1.064 12 I HN 0.280 nan 8.210 nan 0.000 0.414 13 Q N 0.027 119.866 119.800 0.064 0.000 2.124 13 Q HA -0.290 4.050 4.340 0.000 0.000 0.202 13 Q C 2.157 178.103 176.000 -0.091 0.000 0.977 13 Q CA 1.504 57.300 55.803 -0.013 0.000 0.850 13 Q CB -0.135 28.556 28.738 -0.079 0.000 0.901 13 Q HN 0.406 nan 8.270 nan 0.000 0.429 14 Q N 0.063 119.836 119.800 -0.044 0.000 2.124 14 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 14 Q C 1.733 177.721 176.000 -0.020 0.000 0.977 14 Q CA 1.536 57.307 55.803 -0.054 0.000 0.850 14 Q CB -0.334 28.393 28.738 -0.018 0.000 0.901 14 Q HN 0.530 nan 8.270 nan 0.000 0.429 15 Y N -0.007 120.263 120.300 -0.051 0.000 2.200 15 Y HA -0.151 4.399 4.550 0.001 0.000 0.290 15 Y C 1.548 177.416 175.900 -0.053 0.000 1.137 15 Y CA 1.652 59.729 58.100 -0.039 0.000 1.163 15 Y CB -0.267 38.182 38.460 -0.019 0.000 0.988 15 Y HN 0.147 nan 8.280 nan 0.000 0.518 16 L N -0.813 120.245 121.223 -0.276 0.000 2.017 16 L HA -0.230 4.110 4.340 0.000 0.000 0.208 16 L C 2.429 179.118 176.870 -0.301 0.000 1.073 16 L CA 1.352 55.971 54.840 -0.368 0.000 0.745 16 L CB -0.824 41.242 42.059 0.011 0.000 0.894 16 L HN 0.167 nan 8.230 nan 0.000 0.432 17 V N -0.191 119.594 119.914 -0.215 0.000 2.261 17 V HA -0.277 3.843 4.120 0.000 0.000 0.246 17 V C 2.389 178.374 176.094 -0.180 0.000 1.047 17 V CA 1.870 64.060 62.300 -0.184 0.000 1.015 17 V CB -0.473 31.196 31.823 -0.256 0.000 0.642 17 V HN 0.457 nan 8.190 nan 0.000 0.446 18 E N 0.628 120.712 120.200 -0.194 0.000 2.106 18 E HA -0.162 4.188 4.350 0.000 0.000 0.192 18 E C 2.303 178.793 176.600 -0.184 0.000 0.984 18 E CA 1.537 57.848 56.400 -0.148 0.000 0.806 18 E CB -0.214 29.429 29.700 -0.095 0.000 0.750 18 E HN 0.754 nan 8.360 nan 0.000 0.458 19 S N -0.705 114.793 115.700 -0.336 0.000 2.481 19 S HA 0.031 4.501 4.470 0.000 0.000 0.231 19 S C 1.698 176.149 174.600 -0.249 0.000 0.996 19 S CA 0.662 58.654 58.200 -0.345 0.000 0.942 19 S CB 0.253 63.017 63.200 -0.728 0.000 0.768 19 S HN 0.395 nan 8.310 nan 0.000 0.520 20 G N 1.493 110.155 108.800 -0.230 0.000 2.175 20 G HA2 -0.241 3.720 3.960 0.000 0.000 0.244 20 G HA3 -0.241 3.720 3.960 0.000 0.000 0.244 20 G C 0.673 175.452 174.900 -0.202 0.000 0.982 20 G CA 0.222 45.227 45.100 -0.158 0.000 0.641 20 G HN 0.492 nan 8.290 nan 0.000 0.527 21 N N -0.784 117.705 118.700 -0.351 0.000 2.424 21 N HA 0.096 4.836 4.740 0.000 0.000 0.178 21 N C 1.476 176.764 175.510 -0.371 0.000 1.060 21 N CA 0.828 53.550 53.050 -0.546 0.000 0.901 21 N CB -0.160 37.628 38.487 -1.164 0.000 0.979 21 N HN 0.539 nan 8.380 nan 0.000 0.451 22 Y N 2.264 122.372 120.300 -0.321 0.000 2.220 22 Y HA -0.084 4.467 4.550 0.001 0.000 0.291 22 Y C 2.047 177.871 175.900 -0.127 0.000 1.129 22 Y CA 1.502 59.486 58.100 -0.194 0.000 1.161 22 Y CB 0.138 38.506 38.460 -0.153 0.000 0.997 22 Y HN 0.052 nan 8.280 nan 0.000 0.522 23 E N 0.113 120.323 120.200 0.018 0.000 2.070 23 E HA -0.259 4.091 4.350 0.000 0.000 0.197 23 E C 2.151 178.708 176.600 -0.071 0.000 1.004 23 E CA 1.880 58.269 56.400 -0.018 0.000 0.805 23 E CB -0.396 29.298 29.700 -0.010 0.000 0.744 23 E HN 0.476 nan 8.360 nan 0.000 0.451 24 L N 0.471 121.647 121.223 -0.078 0.000 2.046 24 L HA -0.196 4.144 4.340 0.000 0.000 0.208 24 L C 2.453 179.297 176.870 -0.044 0.000 1.077 24 L CA 0.977 55.796 54.840 -0.036 0.000 0.747 24 L CB -0.416 41.650 42.059 0.013 0.000 0.896 24 L HN 0.162 nan 8.230 nan 0.000 0.432 25 I N -1.100 119.409 120.570 -0.101 0.000 2.202 25 I HA -0.270 3.901 4.170 0.000 0.000 0.242 25 I C 2.851 178.860 176.117 -0.180 0.000 1.091 25 I CA 1.258 62.490 61.300 -0.112 0.000 1.368 25 I CB -0.356 37.536 38.000 -0.179 0.000 1.058 25 I HN 0.168 nan 8.210 nan 0.000 0.410 26 S N 0.922 116.458 115.700 -0.273 0.000 2.356 26 S HA -0.207 4.263 4.470 0.000 0.000 0.223 26 S C 1.774 176.305 174.600 -0.115 0.000 1.032 26 S CA 2.067 60.129 58.200 -0.230 0.000 1.005 26 S CB -0.549 62.513 63.200 -0.230 0.000 0.867 26 S HN 0.473 nan 8.310 nan 0.000 0.449 27 N N 0.242 118.894 118.700 -0.080 0.000 2.166 27 N HA -0.130 4.610 4.740 0.000 0.000 0.186 27 N C 1.818 177.304 175.510 -0.040 0.000 1.019 27 N CA 1.279 54.304 53.050 -0.043 0.000 0.856 27 N CB -0.144 38.327 38.487 -0.026 0.000 0.993 27 N HN 0.485 nan 8.380 nan 0.000 0.426 28 E N 1.181 121.354 120.200 -0.046 0.000 2.072 28 E HA -0.115 4.235 4.350 0.000 0.000 0.190 28 E C 1.838 178.404 176.600 -0.056 0.000 0.982 28 E CA 0.557 56.935 56.400 -0.036 0.000 0.803 28 E CB -0.154 29.533 29.700 -0.021 0.000 0.755 28 E HN 0.205 nan 8.360 nan 0.000 0.453 29 L N 0.911 122.084 121.223 -0.083 0.000 2.017 29 L HA -0.105 4.236 4.340 0.000 0.000 0.208 29 L C 1.917 178.721 176.870 -0.111 0.000 1.073 29 L CA 1.935 56.706 54.840 -0.116 0.000 0.745 29 L CB -0.436 41.535 42.059 -0.146 0.000 0.894 29 L HN 0.012 nan 8.230 nan 0.000 0.432 30 K N -0.354 120.000 120.400 -0.077 0.000 2.009 30 K HA -0.159 4.162 4.320 0.000 0.000 0.210 30 K C 2.126 178.717 176.600 -0.014 0.000 1.049 30 K CA 1.506 57.772 56.287 -0.035 0.000 0.929 30 K CB -0.583 31.911 32.500 -0.011 0.000 0.714 30 K HN 0.485 nan 8.250 nan 0.000 0.440 31 A N 1.871 124.681 122.820 -0.016 0.000 1.903 31 A HA -0.267 4.053 4.320 0.000 0.000 0.219 31 A C 2.144 179.725 177.584 -0.005 0.000 1.191 31 A CA 1.913 53.947 52.037 -0.004 0.000 0.638 31 A CB -0.591 18.404 19.000 -0.008 0.000 0.823 31 A HN 0.266 nan 8.150 nan 0.000 0.451 32 R N -0.854 119.629 120.500 -0.028 0.000 2.066 32 R HA -0.000 4.340 4.340 0.000 0.000 0.232 32 R C 2.164 178.450 176.300 -0.023 0.000 1.131 32 R CA 1.469 57.550 56.100 -0.032 0.000 0.955 32 R CB -0.488 29.777 30.300 -0.058 0.000 0.851 32 R HN 0.532 nan 8.270 nan 0.000 0.432 33 L N 0.422 121.613 121.223 -0.054 0.000 2.093 33 L HA -0.174 4.166 4.340 0.000 0.000 0.208 33 L C 2.386 179.348 176.870 0.154 0.000 1.085 33 L CA 0.589 55.416 54.840 -0.021 0.000 0.755 33 L CB -0.397 41.539 42.059 -0.206 0.000 0.904 33 L HN 0.186 nan 8.230 nan 0.000 0.435 34 L N -0.262 121.028 121.223 0.113 0.000 1.994 34 L HA -0.250 4.090 4.340 0.000 0.000 0.208 34 L C 2.549 179.472 176.870 0.087 0.000 1.071 34 L CA 1.842 56.750 54.840 0.115 0.000 0.745 34 L CB -0.470 41.635 42.059 0.076 0.000 0.892 34 L HN 0.222 nan 8.230 nan 0.000 0.431 35 Q N -0.653 119.182 119.800 0.058 0.000 2.119 35 Q HA -0.213 4.128 4.340 0.000 0.000 0.201 35 Q C 1.774 177.805 176.000 0.051 0.000 0.972 35 Q CA 1.590 57.419 55.803 0.043 0.000 0.847 35 Q CB -0.107 28.646 28.738 0.025 0.000 0.903 35 Q HN 0.763 nan 8.270 nan 0.000 0.433 36 E N -0.898 119.340 120.200 0.064 0.000 2.502 36 E HA 0.020 4.371 4.350 0.000 0.000 0.194 36 E C 0.833 177.495 176.600 0.104 0.000 1.062 36 E CA 0.600 57.043 56.400 0.072 0.000 0.867 36 E CB 0.245 29.982 29.700 0.062 0.000 0.888 36 E HN 0.321 nan 8.360 nan 0.000 0.510 37 G N 0.966 109.837 108.800 0.118 0.000 2.175 37 G HA2 -0.322 3.639 3.960 0.000 0.000 0.244 37 G HA3 -0.322 3.639 3.960 0.000 0.000 0.244 37 G C 0.301 175.289 174.900 0.146 0.000 0.982 37 G CA 0.124 45.287 45.100 0.106 0.000 0.641 37 G HN 0.509 nan 8.290 nan 0.000 0.527 38 W N 0.678 121.980 121.300 0.002 0.000 2.388 38 W HA 0.132 4.792 4.660 0.000 0.000 0.294 38 W C 2.124 178.646 176.519 0.005 0.000 1.212 38 W CA 2.274 59.621 57.345 0.003 0.000 1.271 38 W CB -0.185 29.276 29.460 0.003 0.000 1.126 38 W HN 0.149 nan 8.180 nan 0.000 0.535 39 V N 1.278 121.363 119.914 0.285 0.000 2.287 39 V HA -0.336 3.784 4.120 0.000 0.000 0.248 39 V C 1.891 177.916 176.094 -0.116 0.000 1.053 39 V CA 2.467 64.813 62.300 0.077 0.000 1.027 39 V CB -0.825 31.113 31.823 0.190 0.000 0.646 39 V HN 0.127 nan 8.190 nan 0.000 0.447 40 D N -0.736 119.633 120.400 -0.052 0.000 2.234 40 D HA -0.094 4.546 4.640 0.000 0.000 0.205 40 D C 2.159 178.388 176.300 -0.118 0.000 0.962 40 D CA 0.625 54.585 54.000 -0.067 0.000 0.855 40 D CB -0.108 40.679 40.800 -0.021 0.000 0.951 40 D HN 0.241 nan 8.370 nan 0.000 0.500 41 K N 0.633 120.937 120.400 -0.161 0.000 2.026 41 K HA -0.053 4.267 4.320 0.000 0.000 0.208 41 K C 2.065 178.489 176.600 -0.294 0.000 1.048 41 K CA 0.419 56.584 56.287 -0.202 0.000 0.929 41 K CB -0.616 31.758 32.500 -0.210 0.000 0.713 41 K HN -0.019 nan 8.250 nan 0.000 0.439 42 V N 1.086 120.706 119.914 -0.490 0.000 2.515 42 V HA -0.211 3.909 4.120 0.000 0.000 0.250 42 V C 1.923 177.858 176.094 -0.266 0.000 1.058 42 V CA 1.560 63.568 62.300 -0.488 0.000 1.064 42 V CB -0.347 30.997 31.823 -0.798 0.000 0.675 42 V HN 0.301 nan 8.190 nan 0.000 0.461 43 K N -0.098 120.178 120.400 -0.207 0.000 2.057 43 K HA -0.172 4.149 4.320 0.000 0.000 0.207 43 K C 1.925 178.468 176.600 -0.095 0.000 1.049 43 K CA 1.661 57.879 56.287 -0.116 0.000 0.931 43 K CB -0.305 32.147 32.500 -0.080 0.000 0.714 43 K HN 0.428 nan 8.250 nan 0.000 0.440 44 D N 1.174 121.513 120.400 -0.101 0.000 2.097 44 D HA -0.161 4.480 4.640 0.000 0.000 0.195 44 D C 1.877 178.129 176.300 -0.079 0.000 0.989 44 D CA 0.855 54.809 54.000 -0.076 0.000 0.827 44 D CB -0.269 40.489 40.800 -0.072 0.000 0.966 44 D HN 0.030 nan 8.370 nan 0.000 0.456 45 L N 0.889 122.048 121.223 -0.106 0.000 2.083 45 L HA -0.126 4.214 4.340 0.000 0.000 0.209 45 L C 2.048 178.868 176.870 -0.083 0.000 1.083 45 L CA 1.772 56.554 54.840 -0.097 0.000 0.752 45 L CB -0.966 41.017 42.059 -0.126 0.000 0.899 45 L HN -0.070 nan 8.230 nan 0.000 0.433 46 T N -0.385 114.115 114.554 -0.090 0.000 2.737 46 T HA -0.176 4.174 4.350 0.000 0.000 0.265 46 T C 1.885 176.555 174.700 -0.049 0.000 1.038 46 T CA 1.719 63.777 62.100 -0.070 0.000 1.144 46 T CB -0.188 68.643 68.868 -0.062 0.000 0.866 46 T HN 0.344 nan 8.240 nan 0.000 0.434 47 K N 0.988 121.361 120.400 -0.045 0.000 2.063 47 K HA -0.102 4.218 4.320 0.000 0.000 0.208 47 K C 2.761 179.342 176.600 -0.031 0.000 1.048 47 K CA 1.462 57.730 56.287 -0.032 0.000 0.928 47 K CB -0.298 32.184 32.500 -0.030 0.000 0.713 47 K HN 0.238 nan 8.250 nan 0.000 0.442 48 S N 0.882 116.559 115.700 -0.038 0.000 2.368 48 S HA -0.131 4.340 4.470 0.000 0.000 0.224 48 S C 1.769 176.349 174.600 -0.033 0.000 1.029 48 S CA 1.088 59.267 58.200 -0.034 0.000 0.988 48 S CB -0.046 63.132 63.200 -0.037 0.000 0.838 48 S HN 0.193 nan 8.310 nan 0.000 0.462 49 E N 0.813 120.989 120.200 -0.040 0.000 2.150 49 E HA -0.044 4.306 4.350 0.000 0.000 0.193 49 E C 2.039 178.618 176.600 -0.035 0.000 0.985 49 E CA 0.797 57.173 56.400 -0.041 0.000 0.814 49 E CB -0.337 29.331 29.700 -0.053 0.000 0.752 49 E HN 0.617 nan 8.360 nan 0.000 0.466 50 M N 0.886 120.467 119.600 -0.031 0.000 2.067 50 M HA -0.164 4.316 4.480 0.000 0.000 0.260 50 M C 2.281 178.571 176.300 -0.018 0.000 1.069 50 M CA 1.214 56.501 55.300 -0.022 0.000 1.117 50 M CB -0.416 32.175 32.600 -0.015 0.000 1.334 50 M HN 0.069 nan 8.290 nan 0.000 0.407 51 N N 1.246 119.936 118.700 -0.017 0.000 2.069 51 N HA -0.182 4.558 4.740 0.000 0.000 0.191 51 N C 1.617 177.118 175.510 -0.015 0.000 1.031 51 N CA 1.632 54.673 53.050 -0.015 0.000 0.852 51 N CB -0.163 38.315 38.487 -0.015 0.000 1.018 51 N HN 0.312 nan 8.380 nan 0.000 0.423 52 I N 0.980 121.539 120.570 -0.018 0.000 2.208 52 I HA -0.236 3.935 4.170 0.000 0.000 0.245 52 I C 1.692 177.799 176.117 -0.017 0.000 1.097 52 I CA 1.242 62.531 61.300 -0.018 0.000 1.363 52 I CB -0.224 37.764 38.000 -0.021 0.000 1.051 52 I HN 0.265 nan 8.210 nan 0.000 0.413 53 N N 0.137 118.826 118.700 -0.019 0.000 2.280 53 N HA 0.003 4.743 4.740 0.000 0.000 0.192 53 N C -0.517 174.985 175.510 -0.013 0.000 1.109 53 N CA 0.021 53.060 53.050 -0.018 0.000 0.855 53 N CB 0.444 38.917 38.487 -0.023 0.000 0.974 53 N HN 0.221 nan 8.380 nan 0.000 0.482 54 E N 0.789 120.982 120.200 -0.011 0.000 2.297 54 E HA -0.183 4.167 4.350 0.000 0.000 0.228 54 E C -0.910 175.686 176.600 -0.005 0.000 1.213 54 E CA 0.199 56.595 56.400 -0.008 0.000 0.712 54 E CB -1.402 28.295 29.700 -0.006 0.000 1.202 54 E HN 0.177 nan 8.360 nan 0.000 0.376 55 S N -0.913 114.783 115.700 -0.006 0.000 2.556 55 S HA 0.516 4.986 4.470 0.000 0.000 0.271 55 S C 0.367 174.968 174.600 0.001 0.000 1.135 55 S CA 0.053 58.252 58.200 -0.002 0.000 0.858 55 S CB 2.071 65.267 63.200 -0.007 0.000 1.114 55 S HN 0.261 nan 8.310 nan 0.000 0.468 56 T N 0.086 114.648 114.554 0.013 0.000 3.084 56 T HA 0.293 4.644 4.350 0.000 0.000 0.270 56 T C 0.308 175.038 174.700 0.049 0.000 1.008 56 T CA -0.264 61.852 62.100 0.027 0.000 0.900 56 T CB -0.836 68.050 68.868 0.031 0.000 1.084 56 T HN 0.595 nan 8.240 nan 0.000 0.538 57 N N 1.060 119.782 118.700 0.037 0.000 2.434 57 N HA 0.102 4.842 4.740 0.000 0.000 0.268 57 N C 0.680 176.230 175.510 0.066 0.000 1.256 57 N CA -0.395 52.690 53.050 0.059 0.000 0.914 57 N CB 0.096 38.603 38.487 0.033 0.000 1.088 57 N HN 0.216 nan 8.380 nan 0.000 0.478 58 F N 3.563 123.513 119.950 -0.000 0.000 2.065 58 F HA -0.248 4.279 4.527 0.000 0.000 0.298 58 F C 2.056 177.858 175.800 0.002 0.000 1.112 58 F CA 1.833 59.834 58.000 0.001 0.000 1.212 58 F CB -0.675 38.327 39.000 0.003 0.000 0.975 58 F HN 0.499 nan 8.300 nan 0.000 0.476 59 T N 0.172 114.721 114.554 -0.009 0.000 2.684 59 T HA -0.303 4.048 4.350 0.000 0.000 0.267 59 T C 1.924 176.522 174.700 -0.170 0.000 1.036 59 T CA 1.770 63.817 62.100 -0.089 0.000 1.148 59 T CB -0.514 68.388 68.868 0.058 0.000 0.863 59 T HN 0.441 nan 8.240 nan 0.000 0.436 60 Q N -0.046 119.694 119.800 -0.100 0.000 2.030 60 Q HA -0.134 4.207 4.340 0.000 0.000 0.204 60 Q C 2.262 178.180 176.000 -0.136 0.000 0.986 60 Q CA 1.389 57.138 55.803 -0.089 0.000 0.843 60 Q CB -0.131 28.579 28.738 -0.047 0.000 0.904 60 Q HN 0.368 nan 8.270 nan 0.000 0.420 61 I N 0.860 121.324 120.570 -0.176 0.000 2.252 61 I HA -0.237 3.933 4.170 0.000 0.000 0.245 61 I C 2.418 178.384 176.117 -0.253 0.000 1.102 61 I CA 0.734 61.926 61.300 -0.180 0.000 1.385 61 I CB -1.311 36.601 38.000 -0.146 0.000 1.064 61 I HN 0.341 nan 8.210 nan 0.000 0.414 62 L N 1.421 122.374 121.223 -0.451 0.000 2.042 62 L HA -0.227 4.113 4.340 0.000 0.000 0.210 62 L C 2.720 179.461 176.870 -0.216 0.000 1.076 62 L CA 2.292 56.870 54.840 -0.438 0.000 0.749 62 L CB -0.730 40.897 42.059 -0.720 0.000 0.893 62 L HN 0.363 nan 8.230 nan 0.000 0.432 63 S N -2.553 113.042 115.700 -0.176 0.000 2.474 63 S HA -0.140 4.330 4.470 0.000 0.000 0.235 63 S C 1.692 176.249 174.600 -0.071 0.000 0.997 63 S CA 1.191 59.333 58.200 -0.096 0.000 0.949 63 S CB -1.129 62.026 63.200 -0.075 0.000 0.766 63 S HN 0.693 nan 8.310 nan 0.000 0.517 64 T N -1.655 112.850 114.554 -0.082 0.000 3.015 64 T HA 0.298 4.648 4.350 0.000 0.000 0.250 64 T C 1.628 176.293 174.700 -0.058 0.000 1.057 64 T CA 0.416 62.481 62.100 -0.059 0.000 1.066 64 T CB -0.259 68.575 68.868 -0.056 0.000 0.959 64 T HN 0.215 nan 8.240 nan 0.000 0.488 65 V N 1.437 121.305 119.914 -0.077 0.000 2.331 65 V HA 0.008 4.128 4.120 0.000 0.000 0.242 65 V C 2.712 178.781 176.094 -0.041 0.000 1.034 65 V CA 1.667 63.924 62.300 -0.071 0.000 1.027 65 V CB -0.428 31.338 31.823 -0.094 0.000 0.667 65 V HN 0.485 nan 8.190 nan 0.000 0.457 66 E N 0.434 120.614 120.200 -0.033 0.000 2.021 66 E HA -0.242 4.109 4.350 0.000 0.000 0.200 66 E C -0.200 176.422 176.600 0.037 0.000 1.015 66 E CA 2.310 58.719 56.400 0.015 0.000 0.824 66 E CB -0.968 28.738 29.700 0.011 0.000 0.762 66 E HN 0.454 nan 8.360 nan 0.000 0.454 67 P HA -0.228 nan 4.420 nan 0.000 0.216 67 P C 0.700 178.023 177.300 0.037 0.000 1.157 67 P CA 1.966 65.082 63.100 0.027 0.000 0.880 67 P CB -0.075 31.631 31.700 0.010 0.000 0.791 68 K N -0.624 119.788 120.400 0.020 0.000 2.057 68 K HA -0.090 4.230 4.320 0.000 0.000 0.207 68 K C 2.222 178.853 176.600 0.051 0.000 1.049 68 K CA 1.617 57.916 56.287 0.020 0.000 0.931 68 K CB -0.744 31.749 32.500 -0.011 0.000 0.714 68 K HN 0.067 nan 8.250 nan 0.000 0.440 69 A N 1.643 124.496 122.820 0.056 0.000 1.898 69 A HA -0.111 4.210 4.320 0.000 0.000 0.216 69 A C 2.174 179.971 177.584 0.354 0.000 1.181 69 A CA 1.136 53.246 52.037 0.122 0.000 0.620 69 A CB -0.659 18.377 19.000 0.059 0.000 0.819 69 A HN 0.149 nan 8.150 nan 0.000 0.442 70 L N -0.932 120.434 121.223 0.239 0.000 2.079 70 L HA -0.232 4.108 4.340 0.000 0.000 0.210 70 L C 2.607 179.573 176.870 0.159 0.000 1.081 70 L CA 1.913 56.868 54.840 0.191 0.000 0.752 70 L CB -0.423 41.700 42.059 0.107 0.000 0.896 70 L HN 0.525 nan 8.230 nan 0.000 0.433 71 E N -0.175 120.106 120.200 0.135 0.000 2.208 71 E HA -0.167 4.183 4.350 0.000 0.000 0.193 71 E C 2.205 178.881 176.600 0.128 0.000 0.988 71 E CA 0.676 57.135 56.400 0.098 0.000 0.828 71 E CB 0.078 29.818 29.700 0.066 0.000 0.763 71 E HN 0.444 nan 8.360 nan 0.000 0.478 72 M N 0.261 119.987 119.600 0.209 0.000 2.562 72 M HA -0.001 4.480 4.480 0.000 0.000 0.257 72 M C 0.160 176.664 176.300 0.339 0.000 1.099 72 M CA 0.067 55.519 55.300 0.254 0.000 1.099 72 M CB 0.518 33.255 32.600 0.229 0.000 1.427 72 M HN -0.170 nan 8.290 nan 0.000 0.489 73 V N 2.266 122.326 119.914 0.244 0.000 2.557 73 V HA -0.051 4.069 4.120 0.000 0.000 0.301 73 V C 0.862 176.960 176.094 0.006 0.000 1.026 73 V CA -0.409 61.871 62.300 -0.034 0.000 1.137 73 V CB -0.046 31.663 31.823 -0.191 0.000 0.917 73 V HN 0.487 nan 8.190 nan 0.000 0.484 74 S N 3.264 118.962 115.700 -0.004 0.000 2.568 74 S HA 0.040 4.510 4.470 0.000 0.000 0.282 74 S C 0.833 175.422 174.600 -0.017 0.000 1.338 74 S CA -0.461 57.744 58.200 0.008 0.000 1.045 74 S CB 0.740 63.947 63.200 0.011 0.000 0.873 74 S HN 0.709 nan 8.310 nan 0.000 0.516 75 D N 2.088 122.485 120.400 -0.005 0.000 2.133 75 D HA -0.144 4.496 4.640 0.000 0.000 0.195 75 D C 2.090 178.377 176.300 -0.022 0.000 0.997 75 D CA 1.849 55.842 54.000 -0.012 0.000 0.840 75 D CB -0.760 40.037 40.800 -0.004 0.000 0.947 75 D HN 0.662 nan 8.370 nan 0.000 0.452 76 S N -0.432 115.257 115.700 -0.019 0.000 2.359 76 S HA -0.172 4.298 4.470 0.000 0.000 0.224 76 S C 2.034 176.611 174.600 -0.038 0.000 1.035 76 S CA 2.047 60.233 58.200 -0.023 0.000 1.018 76 S CB -0.368 62.822 63.200 -0.016 0.000 0.876 76 S HN 0.203 nan 8.310 nan 0.000 0.448 77 T N 1.636 116.158 114.554 -0.052 0.000 2.737 77 T HA -0.015 4.335 4.350 0.000 0.000 0.265 77 T C 1.932 176.582 174.700 -0.084 0.000 1.038 77 T CA 1.393 63.445 62.100 -0.079 0.000 1.144 77 T CB -0.322 68.473 68.868 -0.121 0.000 0.866 77 T HN 0.484 nan 8.240 nan 0.000 0.434 78 R N 1.342 121.793 120.500 -0.082 0.000 2.080 78 R HA -0.141 4.199 4.340 0.000 0.000 0.236 78 R C 2.503 178.773 176.300 -0.050 0.000 1.137 78 R CA 2.023 58.080 56.100 -0.073 0.000 0.943 78 R CB -0.173 30.093 30.300 -0.057 0.000 0.846 78 R HN 0.627 nan 8.270 nan 0.000 0.431 79 E N -1.016 119.161 120.200 -0.039 0.000 2.274 79 E HA -0.085 4.265 4.350 0.000 0.000 0.194 79 E C 1.258 177.839 176.600 -0.033 0.000 0.996 79 E CA 1.371 57.753 56.400 -0.030 0.000 0.840 79 E CB -0.000 29.686 29.700 -0.023 0.000 0.772 79 E HN 0.267 nan 8.360 nan 0.000 0.491 80 T N 1.065 115.596 114.554 -0.038 0.000 2.809 80 T HA -0.044 4.306 4.350 0.000 0.000 0.260 80 T C 2.026 176.703 174.700 -0.040 0.000 1.039 80 T CA 1.212 63.289 62.100 -0.039 0.000 1.141 80 T CB -0.038 68.806 68.868 -0.039 0.000 0.869 80 T HN 0.039 nan 8.240 nan 0.000 0.437 81 V N 1.523 121.410 119.914 -0.045 0.000 2.548 81 V HA -0.008 4.112 4.120 0.000 0.000 0.249 81 V C 2.448 178.528 176.094 -0.023 0.000 1.055 81 V CA 1.013 63.290 62.300 -0.039 0.000 1.065 81 V CB -0.674 31.110 31.823 -0.064 0.000 0.681 81 V HN 0.401 nan 8.190 nan 0.000 0.462 82 L N 0.132 121.339 121.223 -0.026 0.000 1.989 82 L HA -0.253 4.087 4.340 0.000 0.000 0.211 82 L C 2.651 179.516 176.870 -0.009 0.000 1.071 82 L CA 2.280 57.112 54.840 -0.012 0.000 0.749 82 L CB -0.547 41.503 42.059 -0.015 0.000 0.890 82 L HN 0.337 nan 8.230 nan 0.000 0.431 83 K N -0.088 120.298 120.400 -0.023 0.000 2.074 83 K HA -0.271 4.049 4.320 0.000 0.000 0.209 83 K C 2.064 178.633 176.600 -0.053 0.000 1.048 83 K CA 1.812 58.078 56.287 -0.035 0.000 0.926 83 K CB -0.028 32.447 32.500 -0.042 0.000 0.713 83 K HN 0.347 nan 8.250 nan 0.000 0.444 84 Q N 0.288 120.056 119.800 -0.052 0.000 2.046 84 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 84 Q C 2.198 178.199 176.000 0.002 0.000 0.975 84 Q CA 1.792 57.541 55.803 -0.091 0.000 0.836 84 Q CB -0.094 28.624 28.738 -0.033 0.000 0.896 84 Q HN 0.371 nan 8.270 nan 0.000 0.428 85 I N 0.349 120.977 120.570 0.098 0.000 2.264 85 I HA -0.301 3.869 4.170 0.000 0.000 0.248 85 I C 2.609 178.816 176.117 0.150 0.000 1.111 85 I CA 1.094 62.506 61.300 0.187 0.000 1.382 85 I CB -0.253 37.811 38.000 0.107 0.000 1.060 85 I HN 0.165 nan 8.210 nan 0.000 0.418 86 R N 1.022 121.557 120.500 0.059 0.000 2.075 86 R HA -0.181 4.160 4.340 0.000 0.000 0.232 86 R C 2.116 178.430 176.300 0.022 0.000 1.126 86 R CA 1.550 57.674 56.100 0.039 0.000 0.963 86 R CB -0.044 30.260 30.300 0.008 0.000 0.858 86 R HN 0.401 nan 8.270 nan 0.000 0.435 87 E N -0.565 119.605 120.200 -0.049 0.000 2.072 87 E HA -0.179 4.172 4.350 0.000 0.000 0.191 87 E C 1.780 178.345 176.600 -0.058 0.000 0.985 87 E CA 1.240 57.572 56.400 -0.113 0.000 0.801 87 E CB -0.107 29.447 29.700 -0.244 0.000 0.750 87 E HN 0.255 nan 8.360 nan 0.000 0.452 88 F N 0.792 120.774 119.950 0.052 0.000 2.126 88 F HA -0.165 4.362 4.527 0.000 0.000 0.299 88 F C 2.087 177.949 175.800 0.103 0.000 1.096 88 F CA 1.029 59.089 58.000 0.101 0.000 1.255 88 F CB -0.405 38.669 39.000 0.123 0.000 0.997 88 F HN -0.001 nan 8.300 nan 0.000 0.479 89 L N -0.678 120.696 121.223 0.252 0.000 2.156 89 L HA -0.154 4.186 4.340 0.000 0.000 0.208 89 L C 2.204 179.110 176.870 0.060 0.000 1.095 89 L CA 1.039 55.958 54.840 0.132 0.000 0.770 89 L CB -0.691 41.430 42.059 0.104 0.000 0.914 89 L HN 0.124 nan 8.230 nan 0.000 0.439 90 E N 0.154 120.384 120.200 0.051 0.000 2.219 90 E HA -0.298 4.053 4.350 0.000 0.000 0.198 90 E C 1.945 178.552 176.600 0.011 0.000 0.998 90 E CA 1.319 57.730 56.400 0.018 0.000 0.818 90 E CB 0.037 29.738 29.700 0.003 0.000 0.741 90 E HN 0.445 nan 8.360 nan 0.000 0.477 91 E N -0.095 120.125 120.200 0.033 0.000 2.216 91 E HA -0.077 4.273 4.350 0.000 0.000 0.192 91 E C 1.781 178.357 176.600 -0.040 0.000 0.988 91 E CA 0.817 57.231 56.400 0.023 0.000 0.834 91 E CB 0.261 30.020 29.700 0.099 0.000 0.772 91 E HN 0.419 nan 8.360 nan 0.000 0.479 92 I N -2.752 117.764 120.570 -0.089 0.000 4.338 92 I HA 0.228 4.398 4.170 0.000 0.000 0.329 92 I C 0.073 176.115 176.117 -0.125 0.000 1.378 92 I CA -0.609 60.579 61.300 -0.187 0.000 1.170 92 I CB 1.044 38.764 38.000 -0.467 0.000 1.206 92 I HN -0.193 nan 8.210 nan 0.000 0.432 93 V N -0.994 118.881 119.914 -0.066 0.000 2.769 93 V HA 0.648 4.768 4.120 0.000 0.000 0.312 93 V C -1.017 175.059 176.094 -0.030 0.000 1.058 93 V CA -0.312 61.962 62.300 -0.043 0.000 0.952 93 V CB 1.921 33.731 31.823 -0.021 0.000 1.019 93 V HN 0.052 nan 8.190 nan 0.000 0.445 94 D N 2.101 122.486 120.400 -0.024 0.000 2.228 94 D HA 0.684 5.325 4.640 0.000 0.000 0.247 94 D C 0.014 176.307 176.300 -0.011 0.000 0.995 94 D CA 0.084 54.074 54.000 -0.017 0.000 0.903 94 D CB 2.129 42.919 40.800 -0.017 0.000 1.205 94 D HN 1.042 nan 8.370 nan 0.000 0.459 95 T N -1.904 112.645 114.554 -0.009 0.000 2.916 95 T HA 0.604 4.954 4.350 0.000 0.000 0.292 95 T C -0.181 174.516 174.700 -0.005 0.000 1.064 95 T CA -0.900 61.197 62.100 -0.006 0.000 1.011 95 T CB 2.208 71.073 68.868 -0.004 0.000 1.152 95 T HN 0.223 nan 8.240 nan 0.000 0.510 96 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 96 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 96 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 96 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 96 Q HN 0.000 nan 8.270 nan 0.000 0.481