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 3f45_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMTDLLSAED IKKAIGAFTA ADSFDHKKFF QMVGLKKKSA DDVKKVFHIL DATA SEQUENCE DKDKSGFIEE DELGSILKGF SSDAADLSAK ETKTLMAAGD KDGDGKIGVE DATA SEQUENCE EFSTLVAES 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.018 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 2 M N 3.180 122.758 119.600 -0.035 0.000 2.149 2 M HA -0.018 4.460 4.480 -0.002 0.000 0.261 2 M C 2.008 178.328 176.300 0.034 0.000 1.064 2 M CA 2.660 57.942 55.300 -0.030 0.000 1.102 2 M CB -0.907 31.651 32.600 -0.070 0.000 1.369 2 M HN 0.683 nan 8.290 nan 0.000 0.408 3 T N -2.962 111.615 114.554 0.038 0.000 3.163 3 T HA -0.020 4.329 4.350 -0.002 0.000 0.260 3 T C 1.263 175.988 174.700 0.041 0.000 1.156 3 T CA 0.800 62.931 62.100 0.052 0.000 1.072 3 T CB -0.580 68.318 68.868 0.049 0.000 0.937 3 T HN 0.382 nan 8.240 nan 0.000 0.528 4 D N 0.800 121.219 120.400 0.032 0.000 2.289 4 D HA 0.152 4.791 4.640 -0.002 0.000 0.207 4 D C 1.732 178.056 176.300 0.039 0.000 0.966 4 D CA 0.643 54.661 54.000 0.030 0.000 0.868 4 D CB 0.347 41.160 40.800 0.021 0.000 0.943 4 D HN 0.442 nan 8.370 nan 0.000 0.514 5 L N -0.536 120.717 121.223 0.051 0.000 2.467 5 L HA 0.243 4.582 4.340 -0.002 0.000 0.213 5 L C 0.595 177.517 176.870 0.086 0.000 1.053 5 L CA 0.333 55.213 54.840 0.066 0.000 0.847 5 L CB 0.532 42.634 42.059 0.071 0.000 1.075 5 L HN -0.177 nan 8.230 nan 0.000 0.479 6 L N -0.832 120.453 121.223 0.104 0.000 2.371 6 L HA 0.420 4.759 4.340 -0.002 0.000 0.262 6 L C -0.134 176.797 176.870 0.101 0.000 1.006 6 L CA -0.656 54.258 54.840 0.123 0.000 0.818 6 L CB 2.275 44.460 42.059 0.210 0.000 1.354 6 L HN -0.032 nan 8.230 nan 0.000 0.415 7 S N 0.274 116.022 115.700 0.081 0.000 2.586 7 S HA 0.456 4.925 4.470 -0.002 0.000 0.274 7 S C 1.018 175.665 174.600 0.078 0.000 1.281 7 S CA -0.088 58.151 58.200 0.065 0.000 1.035 7 S CB 1.731 64.957 63.200 0.044 0.000 0.962 7 S HN 0.752 nan 8.310 nan 0.000 0.512 8 A N 1.996 124.858 122.820 0.071 0.000 1.948 8 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 8 A C 1.966 179.587 177.584 0.062 0.000 1.177 8 A CA 2.026 54.107 52.037 0.074 0.000 0.636 8 A CB -1.143 17.893 19.000 0.059 0.000 0.815 8 A HN 0.913 nan 8.150 nan 0.000 0.449 9 E N 0.404 120.631 120.200 0.045 0.000 2.038 9 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 9 E C 1.665 178.280 176.600 0.025 0.000 1.000 9 E CA 1.564 57.982 56.400 0.031 0.000 0.803 9 E CB -0.280 29.432 29.700 0.020 0.000 0.750 9 E HN 0.569 nan 8.360 nan 0.000 0.448 10 D N -0.116 120.297 120.400 0.022 0.000 2.144 10 D HA -0.093 4.546 4.640 -0.002 0.000 0.200 10 D C 2.004 178.302 176.300 -0.004 0.000 0.978 10 D CA 0.695 54.691 54.000 -0.005 0.000 0.833 10 D CB -0.138 40.657 40.800 -0.009 0.000 0.961 10 D HN 0.182 nan 8.370 nan 0.000 0.470 11 I N 0.801 121.407 120.570 0.060 0.000 2.179 11 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 11 I C 2.461 178.651 176.117 0.123 0.000 1.088 11 I CA 1.048 62.421 61.300 0.121 0.000 1.357 11 I CB -0.157 37.972 38.000 0.216 0.000 1.051 11 I HN -0.055 nan 8.210 nan 0.000 0.409 12 K N 1.542 122.000 120.400 0.097 0.000 2.044 12 K HA -0.286 4.033 4.320 -0.002 0.000 0.210 12 K C 2.255 178.895 176.600 0.066 0.000 1.049 12 K CA 1.904 58.242 56.287 0.086 0.000 0.927 12 K CB -0.134 32.403 32.500 0.062 0.000 0.713 12 K HN 0.108 nan 8.250 nan 0.000 0.443 13 K N -0.017 120.400 120.400 0.029 0.000 2.032 13 K HA -0.171 4.147 4.320 -0.002 0.000 0.209 13 K C 2.001 178.595 176.600 -0.011 0.000 1.048 13 K CA 1.454 57.739 56.287 -0.004 0.000 0.927 13 K CB -0.265 32.216 32.500 -0.032 0.000 0.712 13 K HN 0.259 nan 8.250 nan 0.000 0.441 14 A N 1.312 124.117 122.820 -0.023 0.000 1.877 14 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 14 A C 2.124 179.887 177.584 0.298 0.000 1.186 14 A CA 1.559 53.573 52.037 -0.038 0.000 0.620 14 A CB -0.543 18.214 19.000 -0.406 0.000 0.822 14 A HN 0.370 nan 8.150 nan 0.000 0.443 15 I N -0.427 120.358 120.570 0.358 0.000 2.252 15 I HA -0.146 4.023 4.170 -0.002 0.000 0.245 15 I C 2.567 178.854 176.117 0.282 0.000 1.102 15 I CA 1.073 62.611 61.300 0.397 0.000 1.385 15 I CB -0.537 37.637 38.000 0.290 0.000 1.064 15 I HN 0.397 nan 8.210 nan 0.000 0.414 16 G N 0.303 109.201 108.800 0.162 0.000 2.598 16 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.215 16 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.215 16 G C 1.743 176.675 174.900 0.054 0.000 1.131 16 G CA 0.687 45.847 45.100 0.100 0.000 0.785 16 G HN 0.472 nan 8.290 nan 0.000 0.539 17 A N 0.200 123.017 122.820 -0.004 0.000 2.016 17 A HA 0.391 4.710 4.320 -0.002 0.000 0.217 17 A C 0.522 177.961 177.584 -0.241 0.000 1.162 17 A CA -0.003 51.926 52.037 -0.180 0.000 0.662 17 A CB -0.187 18.610 19.000 -0.340 0.000 0.812 17 A HN 0.190 nan 8.150 nan 0.000 0.450 18 F N 1.636 121.630 119.950 0.073 0.000 2.445 18 F HA 0.353 4.881 4.527 0.002 0.000 0.359 18 F C 1.315 177.145 175.800 0.051 0.000 1.101 18 F CA 0.101 58.142 58.000 0.068 0.000 1.177 18 F CB 0.788 39.863 39.000 0.124 0.000 1.110 18 F HN 0.113 nan 8.300 nan 0.000 0.522 19 T N -0.365 114.302 114.554 0.189 0.000 2.862 19 T HA 0.555 4.904 4.350 -0.002 0.000 0.276 19 T C 1.269 176.048 174.700 0.133 0.000 0.974 19 T CA -0.343 61.833 62.100 0.127 0.000 0.966 19 T CB 1.454 70.365 68.868 0.072 0.000 1.072 19 T HN 0.596 nan 8.240 nan 0.000 0.538 20 A N 0.507 123.378 122.820 0.085 0.000 1.978 20 A HA 0.160 4.479 4.320 -0.002 0.000 0.220 20 A C 2.638 180.261 177.584 0.065 0.000 1.170 20 A CA 1.897 53.973 52.037 0.065 0.000 0.636 20 A CB -1.625 17.399 19.000 0.040 0.000 0.810 20 A HN 1.269 nan 8.150 nan 0.000 0.448 21 A N -0.016 122.840 122.820 0.060 0.000 1.948 21 A HA -0.110 4.209 4.320 -0.002 0.000 0.220 21 A C 0.582 178.208 177.584 0.069 0.000 1.177 21 A CA 1.333 53.401 52.037 0.052 0.000 0.636 21 A CB -0.515 18.509 19.000 0.040 0.000 0.815 21 A HN 0.468 nan 8.150 nan 0.000 0.449 22 D N 0.639 121.106 120.400 0.112 0.000 2.348 22 D HA 0.299 4.938 4.640 -0.002 0.000 0.253 22 D C 0.342 176.743 176.300 0.168 0.000 1.161 22 D CA 0.412 54.513 54.000 0.168 0.000 0.876 22 D CB 1.059 42.035 40.800 0.293 0.000 1.160 22 D HN 0.289 nan 8.370 nan 0.000 0.459 23 S N 3.051 118.820 115.700 0.115 0.000 2.498 23 S HA 0.047 4.516 4.470 -0.002 0.000 0.281 23 S C 0.133 174.744 174.600 0.019 0.000 1.265 23 S CA -0.874 57.363 58.200 0.062 0.000 1.071 23 S CB -0.162 63.054 63.200 0.027 0.000 0.894 23 S HN 0.320 nan 8.310 nan 0.000 0.491 24 F N 3.832 123.617 119.950 -0.275 0.000 2.604 24 F HA 0.209 4.734 4.527 -0.004 0.000 0.393 24 F C 0.197 175.760 175.800 -0.395 0.000 1.043 24 F CA 0.404 57.973 58.000 -0.719 0.000 1.227 24 F CB 0.213 38.819 39.000 -0.655 0.000 1.016 24 F HN 0.757 nan 8.300 nan 0.000 0.556 25 D N 5.651 125.361 120.400 -1.150 0.000 2.473 25 D HA 0.114 4.753 4.640 -0.002 0.000 0.253 25 D C 1.000 176.721 176.300 -0.965 0.000 1.233 25 D CA -0.412 53.153 54.000 -0.725 0.000 0.908 25 D CB 0.400 41.077 40.800 -0.205 0.000 1.170 25 D HN 0.660 nan 8.370 nan 0.000 0.558 26 H N 3.472 121.952 119.070 -0.982 0.000 2.422 26 H HA -0.110 4.445 4.556 -0.002 0.000 0.298 26 H C 0.663 175.680 175.328 -0.518 0.000 1.098 26 H CA 0.959 56.490 56.048 -0.861 0.000 1.315 26 H CB 0.246 29.663 29.762 -0.575 0.000 1.382 26 H HN 0.325 nan 8.280 nan 0.000 0.523 27 K N 1.071 121.037 120.400 -0.724 0.000 2.002 27 K HA -0.130 4.188 4.320 -0.002 0.000 0.209 27 K C 2.477 179.000 176.600 -0.128 0.000 1.048 27 K CA 1.378 57.499 56.287 -0.278 0.000 0.930 27 K CB -0.059 32.246 32.500 -0.324 0.000 0.714 27 K HN 0.221 nan 8.250 nan 0.000 0.438 28 K N 0.496 120.808 120.400 -0.147 0.000 2.063 28 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 28 K C 2.114 178.689 176.600 -0.042 0.000 1.048 28 K CA 1.353 57.587 56.287 -0.087 0.000 0.928 28 K CB -0.197 32.250 32.500 -0.089 0.000 0.713 28 K HN 0.033 nan 8.250 nan 0.000 0.442 29 F N 0.786 120.678 119.950 -0.095 0.000 2.046 29 F HA -0.232 4.298 4.527 0.005 0.000 0.297 29 F C 1.724 177.493 175.800 -0.053 0.000 1.123 29 F CA 1.599 59.561 58.000 -0.063 0.000 1.199 29 F CB -0.405 38.495 39.000 -0.166 0.000 0.972 29 F HN -0.033 nan 8.300 nan 0.000 0.474 30 F N 0.762 120.731 119.950 0.031 0.000 2.269 30 F HA -0.180 4.343 4.527 -0.005 0.000 0.301 30 F C 2.531 178.255 175.800 -0.127 0.000 1.082 30 F CA 1.401 59.369 58.000 -0.055 0.000 1.360 30 F CB -1.567 37.484 39.000 0.085 0.000 1.041 30 F HN 0.181 nan 8.300 nan 0.000 0.512 31 Q N 0.445 120.279 119.800 0.056 0.000 2.016 31 Q HA -0.162 4.177 4.340 -0.002 0.000 0.200 31 Q C 2.029 177.975 176.000 -0.089 0.000 0.978 31 Q CA 1.866 57.660 55.803 -0.015 0.000 0.833 31 Q CB -0.405 28.314 28.738 -0.033 0.000 0.895 31 Q HN 0.426 nan 8.270 nan 0.000 0.427 32 M N -0.811 118.688 119.600 -0.168 0.000 2.254 32 M HA -0.057 4.422 4.480 -0.002 0.000 0.265 32 M C 2.018 178.179 176.300 -0.232 0.000 1.066 32 M CA 0.807 55.991 55.300 -0.193 0.000 1.123 32 M CB -0.021 32.446 32.600 -0.221 0.000 1.388 32 M HN 0.174 nan 8.290 nan 0.000 0.425 33 V N 0.121 119.802 119.914 -0.389 0.000 3.141 33 V HA -0.030 4.088 4.120 -0.002 0.000 0.265 33 V C 1.426 177.450 176.094 -0.116 0.000 1.126 33 V CA 1.923 64.006 62.300 -0.363 0.000 1.141 33 V CB -0.344 31.031 31.823 -0.746 0.000 0.743 33 V HN 0.797 nan 8.190 nan 0.000 0.492 34 G N -0.891 107.865 108.800 -0.074 0.000 2.179 34 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 34 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 34 G C 0.592 175.510 174.900 0.029 0.000 0.990 34 G CA 0.366 45.461 45.100 -0.008 0.000 0.646 34 G HN 0.418 nan 8.290 nan 0.000 0.517 35 L N 0.764 122.019 121.223 0.052 0.000 2.217 35 L HA 0.326 4.665 4.340 -0.002 0.000 0.211 35 L C 2.495 179.375 176.870 0.016 0.000 1.107 35 L CA 2.626 57.505 54.840 0.066 0.000 0.783 35 L CB -0.459 41.650 42.059 0.083 0.000 0.919 35 L HN 0.384 nan 8.230 nan 0.000 0.442 36 K N -0.859 119.553 120.400 0.021 0.000 2.211 36 K HA -0.107 4.212 4.320 -0.002 0.000 0.203 36 K C 1.442 178.043 176.600 0.002 0.000 1.050 36 K CA 0.791 57.081 56.287 0.006 0.000 0.945 36 K CB 0.071 32.583 32.500 0.020 0.000 0.732 36 K HN 0.109 nan 8.250 nan 0.000 0.451 37 K N 0.758 121.163 120.400 0.008 0.000 2.393 37 K HA 0.082 4.400 4.320 -0.002 0.000 0.193 37 K C 0.255 176.863 176.600 0.012 0.000 1.026 37 K CA 0.429 56.721 56.287 0.007 0.000 1.064 37 K CB 0.257 32.760 32.500 0.006 0.000 0.833 37 K HN -0.015 nan 8.250 nan 0.000 0.521 38 K N 1.756 122.167 120.400 0.019 0.000 2.168 38 K HA 0.107 4.426 4.320 -0.002 0.000 0.258 38 K C 0.693 177.304 176.600 0.018 0.000 1.010 38 K CA -0.072 56.231 56.287 0.026 0.000 0.929 38 K CB 0.728 33.255 32.500 0.045 0.000 0.998 38 K HN 0.114 nan 8.250 nan 0.000 0.479 39 S N 0.036 115.749 115.700 0.021 0.000 2.580 39 S HA 0.092 4.561 4.470 -0.002 0.000 0.266 39 S C 1.357 175.969 174.600 0.019 0.000 1.354 39 S CA 0.046 58.256 58.200 0.017 0.000 1.008 39 S CB 0.798 64.009 63.200 0.018 0.000 0.898 39 S HN 0.573 nan 8.310 nan 0.000 0.555 40 A N 0.781 123.608 122.820 0.011 0.000 1.933 40 A HA -0.090 4.228 4.320 -0.002 0.000 0.218 40 A C 1.809 179.407 177.584 0.023 0.000 1.175 40 A CA 1.920 53.962 52.037 0.009 0.000 0.628 40 A CB -1.338 17.661 19.000 -0.002 0.000 0.814 40 A HN 1.001 nan 8.150 nan 0.000 0.444 41 D N -0.195 120.221 120.400 0.027 0.000 2.097 41 D HA -0.155 4.484 4.640 -0.002 0.000 0.195 41 D C 1.273 177.608 176.300 0.058 0.000 0.989 41 D CA 1.551 55.574 54.000 0.039 0.000 0.827 41 D CB -0.127 40.691 40.800 0.031 0.000 0.966 41 D HN 0.337 nan 8.370 nan 0.000 0.456 42 D N -0.509 119.923 120.400 0.055 0.000 2.178 42 D HA -0.112 4.527 4.640 -0.002 0.000 0.201 42 D C 2.244 178.601 176.300 0.095 0.000 0.980 42 D CA 0.454 54.495 54.000 0.069 0.000 0.842 42 D CB -0.219 40.617 40.800 0.060 0.000 0.948 42 D HN 0.162 nan 8.370 nan 0.000 0.472 43 V N 1.072 121.042 119.914 0.095 0.000 2.343 43 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 43 V C 2.243 178.463 176.094 0.209 0.000 1.051 43 V CA 1.600 63.993 62.300 0.156 0.000 1.036 43 V CB -0.345 31.525 31.823 0.078 0.000 0.654 43 V HN 0.212 nan 8.190 nan 0.000 0.451 44 K N -0.002 120.467 120.400 0.114 0.000 2.148 44 K HA -0.134 4.185 4.320 -0.002 0.000 0.204 44 K C 2.177 178.826 176.600 0.081 0.000 1.050 44 K CA 1.106 57.418 56.287 0.042 0.000 0.942 44 K CB -0.186 32.327 32.500 0.023 0.000 0.724 44 K HN 0.445 nan 8.250 nan 0.000 0.446 45 K N 0.620 121.101 120.400 0.136 0.000 2.097 45 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 45 K C 2.066 178.705 176.600 0.064 0.000 1.050 45 K CA 0.924 57.298 56.287 0.146 0.000 0.938 45 K CB -0.054 32.507 32.500 0.101 0.000 0.718 45 K HN -0.068 nan 8.250 nan 0.000 0.442 46 V N 1.340 121.288 119.914 0.055 0.000 2.295 46 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 46 V C 1.963 177.931 176.094 -0.211 0.000 1.049 46 V CA 1.663 63.954 62.300 -0.014 0.000 1.024 46 V CB -0.502 31.415 31.823 0.156 0.000 0.648 46 V HN 0.227 nan 8.190 nan 0.000 0.447 47 F N 0.871 120.552 119.950 -0.447 0.000 2.065 47 F HA -0.295 4.230 4.527 -0.003 0.000 0.298 47 F C 2.594 178.064 175.800 -0.549 0.000 1.112 47 F CA 2.327 59.836 58.000 -0.818 0.000 1.212 47 F CB -0.460 38.094 39.000 -0.743 0.000 0.975 47 F HN 0.294 nan 8.300 nan 0.000 0.476 48 H N 0.254 119.284 119.070 -0.067 0.000 2.423 48 H HA -0.078 4.477 4.556 -0.002 0.000 0.297 48 H C 2.481 177.671 175.328 -0.231 0.000 1.075 48 H CA 1.836 57.808 56.048 -0.127 0.000 1.342 48 H CB -0.616 29.164 29.762 0.031 0.000 1.395 48 H HN 0.382 nan 8.280 nan 0.000 0.530 49 I N 0.709 121.200 120.570 -0.133 0.000 2.179 49 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 49 I C 2.413 178.374 176.117 -0.259 0.000 1.088 49 I CA 0.962 62.158 61.300 -0.173 0.000 1.357 49 I CB -0.300 37.593 38.000 -0.179 0.000 1.051 49 I HN 0.112 nan 8.210 nan 0.000 0.409 50 L N 0.157 121.147 121.223 -0.388 0.000 2.131 50 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 50 L C 0.976 177.606 176.870 -0.400 0.000 1.092 50 L CA 0.809 55.407 54.840 -0.403 0.000 0.759 50 L CB -0.655 41.097 42.059 -0.511 0.000 0.903 50 L HN 0.263 nan 8.230 nan 0.000 0.435 51 D N 0.707 120.795 120.400 -0.520 0.000 2.551 51 D HA 0.015 4.654 4.640 -0.002 0.000 0.223 51 D C 1.155 177.334 176.300 -0.202 0.000 1.144 51 D CA 0.151 53.904 54.000 -0.412 0.000 1.025 51 D CB 0.432 40.904 40.800 -0.546 0.000 1.085 51 D HN 0.062 nan 8.370 nan 0.000 0.506 52 K N 0.897 121.203 120.400 -0.158 0.000 2.097 52 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 52 K C 0.942 177.502 176.600 -0.066 0.000 1.049 52 K CA 1.395 57.620 56.287 -0.103 0.000 0.933 52 K CB 0.151 32.599 32.500 -0.087 0.000 0.717 52 K HN 0.425 nan 8.250 nan 0.000 0.442 53 D N 0.000 120.369 120.400 -0.052 0.000 2.340 53 D HA -0.036 4.603 4.640 -0.002 0.000 0.217 53 D C -0.162 176.130 176.300 -0.013 0.000 1.081 53 D CA 0.028 54.013 54.000 -0.025 0.000 0.842 53 D CB 0.175 40.970 40.800 -0.009 0.000 0.934 53 D HN -0.180 nan 8.370 nan 0.000 0.511 54 K N 0.320 120.706 120.400 -0.025 0.000 3.077 54 K HA -0.172 4.147 4.320 -0.002 0.000 0.264 54 K C 0.928 177.541 176.600 0.023 0.000 1.008 54 K CA 0.914 57.199 56.287 -0.004 0.000 0.740 54 K CB -2.643 29.848 32.500 -0.016 0.000 1.273 54 K HN 0.509 nan 8.250 nan 0.000 0.477 55 S N -1.567 114.163 115.700 0.050 0.000 2.562 55 S HA 0.178 4.647 4.470 -0.002 0.000 0.221 55 S C 1.488 176.141 174.600 0.087 0.000 0.975 55 S CA 0.903 59.168 58.200 0.109 0.000 0.918 55 S CB 0.475 63.783 63.200 0.181 0.000 0.772 55 S HN 0.929 nan 8.310 nan 0.000 0.531 56 G N 0.001 108.809 108.800 0.014 0.000 2.176 56 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.253 56 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.253 56 G C -0.135 174.539 174.900 -0.377 0.000 0.979 56 G CA 0.229 45.231 45.100 -0.164 0.000 0.641 56 G HN 0.533 nan 8.290 nan 0.000 0.530 57 F N -0.289 119.804 119.950 0.238 0.000 2.599 57 F HA 0.688 5.213 4.527 -0.002 0.000 0.311 57 F C 0.384 176.201 175.800 0.028 0.000 1.076 57 F CA -1.310 56.834 58.000 0.240 0.000 0.937 57 F CB 1.454 40.537 39.000 0.139 0.000 1.282 57 F HN -0.073 nan 8.300 nan 0.000 0.460 58 I N 2.312 122.994 120.570 0.187 0.000 2.291 58 I HA 0.227 4.396 4.170 -0.002 0.000 0.292 58 I C -0.198 175.980 176.117 0.102 0.000 1.064 58 I CA -0.218 61.081 61.300 -0.002 0.000 1.269 58 I CB 0.460 38.401 38.000 -0.098 0.000 1.418 58 I HN 0.580 nan 8.210 nan 0.000 0.485 59 E N 3.766 124.006 120.200 0.066 0.000 2.351 59 E HA 0.080 4.429 4.350 -0.002 0.000 0.255 59 E C 1.006 177.620 176.600 0.022 0.000 1.188 59 E CA -0.383 56.045 56.400 0.047 0.000 0.940 59 E CB 0.690 30.409 29.700 0.033 0.000 1.094 59 E HN 0.524 nan 8.360 nan 0.000 0.474 60 E N 0.625 120.832 120.200 0.011 0.000 2.118 60 E HA -0.259 4.090 4.350 -0.002 0.000 0.195 60 E C 1.176 177.771 176.600 -0.010 0.000 0.992 60 E CA 1.633 58.035 56.400 0.004 0.000 0.804 60 E CB 0.078 29.777 29.700 -0.001 0.000 0.741 60 E HN 0.587 nan 8.360 nan 0.000 0.458 61 D N 0.599 120.991 120.400 -0.014 0.000 2.084 61 D HA -0.236 4.402 4.640 -0.002 0.000 0.194 61 D C 1.577 177.857 176.300 -0.032 0.000 0.990 61 D CA 1.456 55.441 54.000 -0.024 0.000 0.826 61 D CB -0.781 40.005 40.800 -0.022 0.000 0.971 61 D HN 0.332 nan 8.370 nan 0.000 0.453 62 E N -0.237 119.943 120.200 -0.033 0.000 2.118 62 E HA -0.120 4.229 4.350 -0.002 0.000 0.195 62 E C 2.160 178.734 176.600 -0.043 0.000 0.992 62 E CA 0.434 56.803 56.400 -0.052 0.000 0.804 62 E CB -0.165 29.491 29.700 -0.073 0.000 0.741 62 E HN 0.165 nan 8.360 nan 0.000 0.458 63 L N 0.500 121.712 121.223 -0.018 0.000 2.056 63 L HA -0.047 4.292 4.340 -0.002 0.000 0.207 63 L C 2.233 179.086 176.870 -0.028 0.000 1.078 63 L CA 2.028 56.873 54.840 0.009 0.000 0.749 63 L CB -0.740 41.343 42.059 0.041 0.000 0.901 63 L HN 0.105 nan 8.230 nan 0.000 0.433 64 G N -1.977 106.794 108.800 -0.049 0.000 2.448 64 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.219 64 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.219 64 G C 1.357 176.191 174.900 -0.109 0.000 1.127 64 G CA 0.824 45.871 45.100 -0.090 0.000 0.766 64 G HN 0.457 nan 8.290 nan 0.000 0.552 65 S N 0.018 115.672 115.700 -0.076 0.000 2.660 65 S HA 0.197 4.666 4.470 -0.002 0.000 0.227 65 S C 1.750 176.321 174.600 -0.049 0.000 0.948 65 S CA -0.466 57.692 58.200 -0.069 0.000 0.948 65 S CB 0.110 63.278 63.200 -0.054 0.000 0.779 65 S HN 0.450 nan 8.310 nan 0.000 0.487 66 I N 1.358 121.902 120.570 -0.043 0.000 2.194 66 I HA -0.235 3.933 4.170 -0.002 0.000 0.246 66 I C 1.640 177.856 176.117 0.165 0.000 1.093 66 I CA 1.540 62.878 61.300 0.064 0.000 1.355 66 I CB 0.024 38.099 38.000 0.125 0.000 1.046 66 I HN 0.335 nan 8.210 nan 0.000 0.413 67 L N 0.400 121.623 121.223 0.000 0.000 2.201 67 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 67 L C 2.428 179.407 176.870 0.181 0.000 1.105 67 L CA 1.086 55.963 54.840 0.062 0.000 0.775 67 L CB -0.600 41.344 42.059 -0.191 0.000 0.913 67 L HN 0.207 nan 8.230 nan 0.000 0.440 68 K N 0.191 120.633 120.400 0.069 0.000 2.209 68 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 68 K C 2.142 178.765 176.600 0.038 0.000 1.048 68 K CA 1.110 57.425 56.287 0.046 0.000 0.940 68 K CB -0.387 32.111 32.500 -0.003 0.000 0.729 68 K HN 0.383 nan 8.250 nan 0.000 0.451 69 G N 0.708 109.514 108.800 0.010 0.000 2.450 69 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.220 69 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.220 69 G C 1.160 175.922 174.900 -0.229 0.000 1.130 69 G CA 0.640 45.640 45.100 -0.168 0.000 0.760 69 G HN 0.178 nan 8.290 nan 0.000 0.557 70 F N 0.069 120.095 119.950 0.126 0.000 2.374 70 F HA 0.340 4.865 4.527 -0.003 0.000 0.291 70 F C 1.355 177.235 175.800 0.132 0.000 1.084 70 F CA 0.741 58.850 58.000 0.181 0.000 1.413 70 F CB 0.435 39.643 39.000 0.345 0.000 1.099 70 F HN 0.088 nan 8.300 nan 0.000 0.534 71 S N -0.491 115.372 115.700 0.272 0.000 2.750 71 S HA 0.238 4.707 4.470 -0.002 0.000 0.276 71 S C 0.713 175.373 174.600 0.100 0.000 1.165 71 S CA -0.253 58.046 58.200 0.165 0.000 1.047 71 S CB 0.847 64.155 63.200 0.179 0.000 1.056 71 S HN 0.185 nan 8.310 nan 0.000 0.481 72 S N 2.774 118.511 115.700 0.061 0.000 2.419 72 S HA -0.163 4.306 4.470 -0.002 0.000 0.233 72 S C 1.395 176.010 174.600 0.025 0.000 1.016 72 S CA 1.436 59.655 58.200 0.032 0.000 0.974 72 S CB -0.578 62.632 63.200 0.016 0.000 0.786 72 S HN 0.897 nan 8.310 nan 0.000 0.492 73 D N 2.262 122.682 120.400 0.033 0.000 2.312 73 D HA 0.085 4.724 4.640 -0.002 0.000 0.211 73 D C 0.930 177.243 176.300 0.022 0.000 0.964 73 D CA 0.621 54.636 54.000 0.025 0.000 0.877 73 D CB -0.396 40.422 40.800 0.030 0.000 0.924 73 D HN 0.563 nan 8.370 nan 0.000 0.515 74 A N 0.892 123.732 122.820 0.033 0.000 2.520 74 A HA 0.429 4.748 4.320 -0.002 0.000 0.235 74 A C 0.620 178.192 177.584 -0.020 0.000 1.065 74 A CA 0.163 52.211 52.037 0.018 0.000 0.764 74 A CB 0.313 19.335 19.000 0.037 0.000 1.002 74 A HN 0.385 nan 8.150 nan 0.000 0.502 75 A N 1.910 124.704 122.820 -0.043 0.000 2.287 75 A HA 0.507 4.825 4.320 -0.002 0.000 0.273 75 A C 0.063 177.584 177.584 -0.105 0.000 1.091 75 A CA -0.506 51.494 52.037 -0.062 0.000 0.817 75 A CB 0.030 18.994 19.000 -0.059 0.000 1.069 75 A HN 0.845 nan 8.150 nan 0.000 0.492 76 D N 0.144 120.484 120.400 -0.100 0.000 2.368 76 D HA 0.313 4.951 4.640 -0.002 0.000 0.240 76 D C 0.386 176.577 176.300 -0.182 0.000 1.169 76 D CA 0.317 54.239 54.000 -0.130 0.000 0.906 76 D CB 0.342 41.085 40.800 -0.094 0.000 1.187 76 D HN 0.393 nan 8.370 nan 0.000 0.435 77 L N 0.911 121.990 121.223 -0.241 0.000 2.467 77 L HA 0.093 4.432 4.340 -0.002 0.000 0.270 77 L C 1.240 178.012 176.870 -0.164 0.000 1.205 77 L CA -0.362 54.308 54.840 -0.282 0.000 0.828 77 L CB 0.330 42.177 42.059 -0.354 0.000 1.101 77 L HN 0.432 nan 8.230 nan 0.000 0.479 78 S N 1.178 116.796 115.700 -0.135 0.000 2.596 78 S HA 0.201 4.670 4.470 -0.002 0.000 0.260 78 S C 1.146 175.707 174.600 -0.066 0.000 1.336 78 S CA -0.182 57.969 58.200 -0.082 0.000 0.993 78 S CB 1.248 64.411 63.200 -0.061 0.000 0.923 78 S HN 0.706 nan 8.310 nan 0.000 0.567 79 A N 1.544 124.338 122.820 -0.045 0.000 1.873 79 A HA -0.195 4.123 4.320 -0.002 0.000 0.218 79 A C 2.199 179.769 177.584 -0.023 0.000 1.193 79 A CA 2.134 54.152 52.037 -0.032 0.000 0.629 79 A CB -1.152 17.835 19.000 -0.023 0.000 0.826 79 A HN 0.963 nan 8.150 nan 0.000 0.447 80 K N -0.413 119.976 120.400 -0.019 0.000 2.032 80 K HA -0.207 4.112 4.320 -0.002 0.000 0.209 80 K C 1.985 178.585 176.600 0.000 0.000 1.048 80 K CA 1.801 58.084 56.287 -0.007 0.000 0.927 80 K CB -0.211 32.287 32.500 -0.004 0.000 0.712 80 K HN 0.652 nan 8.250 nan 0.000 0.441 81 E N -0.425 119.766 120.200 -0.015 0.000 2.077 81 E HA -0.139 4.209 4.350 -0.002 0.000 0.193 81 E C 1.951 178.557 176.600 0.010 0.000 0.989 81 E CA 1.726 58.127 56.400 0.002 0.000 0.800 81 E CB -0.037 29.623 29.700 -0.066 0.000 0.746 81 E HN 0.362 nan 8.360 nan 0.000 0.452 82 T N 1.455 115.989 114.554 -0.034 0.000 2.652 82 T HA -0.182 4.167 4.350 -0.002 0.000 0.267 82 T C 1.697 176.406 174.700 0.015 0.000 1.039 82 T CA 1.357 63.445 62.100 -0.021 0.000 1.153 82 T CB -0.158 68.687 68.868 -0.038 0.000 0.863 82 T HN 0.120 nan 8.240 nan 0.000 0.428 83 K N 0.530 120.937 120.400 0.012 0.000 2.147 83 K HA -0.049 4.269 4.320 -0.002 0.000 0.205 83 K C 2.549 179.171 176.600 0.038 0.000 1.049 83 K CA 1.271 57.571 56.287 0.021 0.000 0.936 83 K CB -0.354 32.154 32.500 0.012 0.000 0.722 83 K HN 0.275 nan 8.250 nan 0.000 0.446 84 T N 1.919 116.502 114.554 0.049 0.000 2.746 84 T HA -0.120 4.228 4.350 -0.002 0.000 0.267 84 T C 1.706 176.464 174.700 0.096 0.000 1.039 84 T CA 0.931 63.073 62.100 0.070 0.000 1.142 84 T CB -0.124 68.791 68.868 0.079 0.000 0.866 84 T HN 0.074 nan 8.240 nan 0.000 0.444 85 L N 0.540 121.829 121.223 0.110 0.000 2.072 85 L HA 0.176 4.514 4.340 -0.002 0.000 0.205 85 L C 2.291 179.196 176.870 0.058 0.000 1.079 85 L CA 1.588 56.493 54.840 0.107 0.000 0.752 85 L CB -0.713 41.443 42.059 0.161 0.000 0.906 85 L HN 0.141 nan 8.230 nan 0.000 0.436 86 M N -0.136 119.501 119.600 0.062 0.000 2.080 86 M HA -0.132 4.347 4.480 -0.002 0.000 0.260 86 M C 2.228 178.557 176.300 0.048 0.000 1.068 86 M CA 2.095 57.429 55.300 0.056 0.000 1.109 86 M CB -0.808 31.818 32.600 0.044 0.000 1.342 86 M HN 0.301 nan 8.290 nan 0.000 0.405 87 A N -0.430 122.417 122.820 0.046 0.000 1.908 87 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 87 A C 2.361 179.974 177.584 0.048 0.000 1.181 87 A CA 2.274 54.337 52.037 0.044 0.000 0.627 87 A CB -1.438 17.587 19.000 0.043 0.000 0.818 87 A HN 0.649 nan 8.150 nan 0.000 0.445 88 A N -0.957 121.895 122.820 0.054 0.000 1.898 88 A HA 0.187 4.506 4.320 -0.002 0.000 0.216 88 A C 2.328 179.921 177.584 0.015 0.000 1.181 88 A CA 1.889 53.957 52.037 0.051 0.000 0.620 88 A CB -1.063 17.991 19.000 0.090 0.000 0.819 88 A HN 0.719 nan 8.150 nan 0.000 0.442 89 G N -1.115 107.689 108.800 0.007 0.000 2.545 89 G HA2 0.042 4.001 3.960 -0.002 0.000 0.212 89 G HA3 0.042 4.001 3.960 -0.002 0.000 0.212 89 G C 0.397 175.341 174.900 0.074 0.000 1.144 89 G CA 0.789 45.911 45.100 0.038 0.000 0.813 89 G HN 0.445 nan 8.290 nan 0.000 0.531 90 D N 0.257 120.699 120.400 0.069 0.000 2.551 90 D HA 0.243 4.881 4.640 -0.002 0.000 0.223 90 D C 1.466 177.797 176.300 0.052 0.000 1.144 90 D CA -0.151 53.891 54.000 0.070 0.000 1.025 90 D CB 0.552 41.386 40.800 0.057 0.000 1.085 90 D HN -0.016 nan 8.370 nan 0.000 0.506 91 K N 0.662 121.095 120.400 0.054 0.000 2.288 91 K HA -0.068 4.251 4.320 -0.002 0.000 0.201 91 K C 0.993 177.614 176.600 0.035 0.000 1.048 91 K CA 1.084 57.396 56.287 0.042 0.000 0.956 91 K CB 0.279 32.803 32.500 0.040 0.000 0.746 91 K HN 0.389 nan 8.250 nan 0.000 0.461 92 D N -1.913 118.511 120.400 0.039 0.000 2.349 92 D HA 0.103 4.742 4.640 -0.002 0.000 0.214 92 D C 0.878 177.187 176.300 0.015 0.000 1.063 92 D CA 0.435 54.451 54.000 0.028 0.000 0.847 92 D CB 0.112 40.933 40.800 0.035 0.000 0.933 92 D HN 0.083 nan 8.370 nan 0.000 0.513 93 G N 1.913 110.722 108.800 0.015 0.000 2.179 93 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.257 93 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.257 93 G C 0.555 175.447 174.900 -0.013 0.000 1.010 93 G CA 0.553 45.656 45.100 0.005 0.000 0.736 93 G HN 0.568 nan 8.290 nan 0.000 0.513 94 D N -0.215 120.169 120.400 -0.027 0.000 2.328 94 D HA 0.329 4.968 4.640 -0.002 0.000 0.226 94 D C 1.746 177.996 176.300 -0.083 0.000 1.066 94 D CA 0.495 54.453 54.000 -0.069 0.000 0.861 94 D CB -0.648 40.083 40.800 -0.116 0.000 0.912 94 D HN 1.550 nan 8.370 nan 0.000 0.521 95 G N 0.784 109.559 108.800 -0.042 0.000 2.148 95 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.254 95 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.254 95 G C 0.091 174.976 174.900 -0.025 0.000 0.981 95 G CA 0.645 45.727 45.100 -0.029 0.000 0.670 95 G HN 0.758 nan 8.290 nan 0.000 0.528 96 K N -1.250 119.135 120.400 -0.025 0.000 2.522 96 K HA 0.813 5.132 4.320 -0.002 0.000 0.275 96 K C -1.008 175.680 176.600 0.147 0.000 1.006 96 K CA -1.401 54.907 56.287 0.035 0.000 0.890 96 K CB 1.698 34.173 32.500 -0.041 0.000 1.475 96 K HN 0.100 nan 8.250 nan 0.000 0.441 97 I N 1.618 122.354 120.570 0.276 0.000 2.355 97 I HA 0.321 4.490 4.170 -0.002 0.000 0.288 97 I C 0.340 176.791 176.117 0.557 0.000 0.999 97 I CA -0.535 60.980 61.300 0.358 0.000 1.163 97 I CB 1.780 39.990 38.000 0.349 0.000 1.316 97 I HN 0.877 nan 8.210 nan 0.000 0.454 98 G N 4.166 113.246 108.800 0.467 0.000 2.525 98 G HA2 0.379 4.338 3.960 -0.002 0.000 0.287 98 G HA3 0.379 4.338 3.960 -0.002 0.000 0.287 98 G C 0.985 175.778 174.900 -0.178 0.000 1.350 98 G CA -0.450 44.801 45.100 0.251 0.000 1.039 98 G HN 0.356 nan 8.290 nan 0.000 0.513 99 V N -0.289 119.217 119.914 -0.681 0.000 2.261 99 V HA -0.152 3.967 4.120 -0.002 0.000 0.246 99 V C 2.777 178.663 176.094 -0.346 0.000 1.047 99 V CA 2.488 64.204 62.300 -0.975 0.000 1.015 99 V CB -0.600 30.766 31.823 -0.761 0.000 0.642 99 V HN 0.752 nan 8.190 nan 0.000 0.446 100 E N 0.579 120.669 120.200 -0.183 0.000 2.085 100 E HA -0.247 4.102 4.350 -0.002 0.000 0.194 100 E C 2.124 178.713 176.600 -0.018 0.000 0.994 100 E CA 1.924 58.279 56.400 -0.074 0.000 0.801 100 E CB -0.279 29.398 29.700 -0.038 0.000 0.743 100 E HN 0.684 nan 8.360 nan 0.000 0.453 101 E N -1.089 119.130 120.200 0.032 0.000 2.072 101 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 101 E C 1.851 178.517 176.600 0.110 0.000 0.985 101 E CA 0.952 57.401 56.400 0.083 0.000 0.801 101 E CB -0.287 29.497 29.700 0.140 0.000 0.750 101 E HN 0.284 nan 8.360 nan 0.000 0.452 102 F N 1.551 121.513 119.950 0.021 0.000 2.102 102 F HA -0.210 4.315 4.527 -0.003 0.000 0.298 102 F C 2.352 178.137 175.800 -0.024 0.000 1.105 102 F CA 1.488 59.528 58.000 0.066 0.000 1.239 102 F CB -0.248 38.898 39.000 0.242 0.000 0.991 102 F HN -0.133 nan 8.300 nan 0.000 0.474 103 S N -0.560 115.106 115.700 -0.057 0.000 2.383 103 S HA -0.212 4.257 4.470 -0.002 0.000 0.229 103 S C 1.958 176.466 174.600 -0.154 0.000 1.030 103 S CA 1.795 59.912 58.200 -0.139 0.000 1.002 103 S CB -0.827 62.334 63.200 -0.066 0.000 0.829 103 S HN 0.474 nan 8.310 nan 0.000 0.467 104 T N 2.617 117.117 114.554 -0.090 0.000 2.746 104 T HA -0.017 4.332 4.350 -0.002 0.000 0.267 104 T C 1.736 176.401 174.700 -0.059 0.000 1.039 104 T CA 0.884 62.952 62.100 -0.053 0.000 1.142 104 T CB -0.455 68.405 68.868 -0.013 0.000 0.866 104 T HN 0.110 nan 8.240 nan 0.000 0.444 105 L N 1.255 122.418 121.223 -0.100 0.000 2.013 105 L HA -0.095 4.244 4.340 -0.002 0.000 0.212 105 L C 2.492 179.345 176.870 -0.028 0.000 1.073 105 L CA 1.538 56.335 54.840 -0.071 0.000 0.753 105 L CB -0.839 41.142 42.059 -0.130 0.000 0.890 105 L HN 0.118 nan 8.230 nan 0.000 0.432 106 V N -0.701 119.028 119.914 -0.309 0.000 2.358 106 V HA -0.229 3.889 4.120 -0.002 0.000 0.246 106 V C 2.688 178.739 176.094 -0.071 0.000 1.047 106 V CA 1.438 63.569 62.300 -0.282 0.000 1.035 106 V CB -1.199 30.301 31.823 -0.538 0.000 0.658 106 V HN 0.553 nan 8.190 nan 0.000 0.452 107 A N -0.364 122.411 122.820 -0.076 0.000 1.933 107 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 107 A C 2.092 179.684 177.584 0.014 0.000 1.175 107 A CA 1.769 53.790 52.037 -0.027 0.000 0.628 107 A CB -0.427 18.554 19.000 -0.030 0.000 0.814 107 A HN 0.628 nan 8.150 nan 0.000 0.444 108 E N 0.129 120.354 120.200 0.041 0.000 2.481 108 E HA 0.066 4.414 4.350 -0.002 0.000 0.195 108 E C 0.449 177.105 176.600 0.094 0.000 1.047 108 E CA -0.114 56.327 56.400 0.069 0.000 0.867 108 E CB 0.106 29.860 29.700 0.089 0.000 0.858 108 E HN 0.478 nan 8.360 nan 0.000 0.513 109 S N 0.000 115.773 115.700 0.122 0.000 2.498 109 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 109 S CA 0.000 58.283 58.200 0.138 0.000 1.107 109 S CB 0.000 63.376 63.200 0.293 0.000 0.593 109 S HN 0.000 nan 8.310 nan 0.000 0.517