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 1ebo_1_A DATA FIRST_RESID 3 DATA SEQUENCE QIEDKIEEIL SKIYHIENEI ARIKKLIGEA XXXXXXXXXX XXXXXXXXDG DATA SEQUENCE LIEGLRQLAN ETTQALQLFL RATTELRTFS ILNRKAIDFL LQRWGGTcHI DATA SEQUENCE LGPDcRIEPH DWTKNITDKI DQIIHDFVDK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 3 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 4 I N 0.630 121.198 120.570 -0.002 0.000 2.628 4 I HA -0.058 4.112 4.170 0.000 0.000 0.255 4 I C 0.981 177.096 176.117 -0.003 0.000 1.119 4 I CA 0.880 62.179 61.300 -0.002 0.000 1.448 4 I CB 0.509 38.508 38.000 -0.002 0.000 1.133 4 I HN 0.170 nan 8.210 nan 0.000 0.438 5 E N 0.788 120.985 120.200 -0.004 0.000 2.472 5 E HA -0.186 4.164 4.350 0.000 0.000 0.200 5 E C 1.120 177.716 176.600 -0.007 0.000 1.046 5 E CA 0.726 57.123 56.400 -0.006 0.000 0.871 5 E CB 0.006 29.702 29.700 -0.006 0.000 0.806 5 E HN 0.442 nan 8.360 nan 0.000 0.533 6 D N 0.389 120.786 120.400 -0.005 0.000 2.202 6 D HA -0.018 4.622 4.640 0.000 0.000 0.214 6 D C 1.441 177.738 176.300 -0.004 0.000 0.967 6 D CA 0.780 54.777 54.000 -0.005 0.000 0.871 6 D CB -0.040 40.758 40.800 -0.003 0.000 1.020 6 D HN 0.013 nan 8.370 nan 0.000 0.474 7 K N 0.432 120.830 120.400 -0.002 0.000 2.211 7 K HA -0.050 4.270 4.320 0.000 0.000 0.204 7 K C 2.013 178.612 176.600 -0.002 0.000 1.047 7 K CA 0.576 56.862 56.287 -0.000 0.000 0.935 7 K CB 0.046 32.547 32.500 0.001 0.000 0.728 7 K HN 0.195 nan 8.250 nan 0.000 0.452 8 I N 0.454 121.021 120.570 -0.004 0.000 2.761 8 I HA -0.167 4.003 4.170 0.000 0.000 0.261 8 I C 1.974 178.086 176.117 -0.009 0.000 1.198 8 I CA 0.881 62.178 61.300 -0.005 0.000 1.482 8 I CB 0.124 38.120 38.000 -0.006 0.000 1.100 8 I HN 0.134 nan 8.210 nan 0.000 0.445 9 E N 0.778 120.971 120.200 -0.012 0.000 2.250 9 E HA -0.194 4.156 4.350 0.000 0.000 0.192 9 E C 1.926 178.514 176.600 -0.021 0.000 0.986 9 E CA 0.702 57.091 56.400 -0.019 0.000 0.849 9 E CB 0.130 29.818 29.700 -0.020 0.000 0.797 9 E HN 0.465 nan 8.360 nan 0.000 0.482 10 E N 0.148 120.342 120.200 -0.011 0.000 2.051 10 E HA -0.128 4.222 4.350 0.000 0.000 0.189 10 E C 1.971 178.569 176.600 -0.004 0.000 0.979 10 E CA 0.835 57.232 56.400 -0.006 0.000 0.803 10 E CB -0.212 29.489 29.700 0.003 0.000 0.761 10 E HN 0.273 nan 8.360 nan 0.000 0.451 11 I N 1.155 121.725 120.570 -0.001 0.000 2.335 11 I HA -0.270 3.900 4.170 0.000 0.000 0.251 11 I C 2.355 178.473 176.117 0.001 0.000 1.129 11 I CA 0.907 62.209 61.300 0.003 0.000 1.402 11 I CB -0.047 37.955 38.000 0.003 0.000 1.069 11 I HN 0.261 nan 8.210 nan 0.000 0.424 12 L N -0.984 120.235 121.223 -0.007 0.000 2.240 12 L HA -0.127 4.213 4.340 0.000 0.000 0.211 12 L C 2.542 179.402 176.870 -0.017 0.000 1.106 12 L CA 0.747 55.582 54.840 -0.009 0.000 0.793 12 L CB -0.253 41.794 42.059 -0.019 0.000 0.927 12 L HN 0.134 nan 8.230 nan 0.000 0.446 13 S N -0.351 115.322 115.700 -0.045 0.000 2.371 13 S HA -0.135 4.335 4.470 0.000 0.000 0.224 13 S C 1.894 176.435 174.600 -0.099 0.000 1.029 13 S CA 1.064 59.197 58.200 -0.111 0.000 0.978 13 S CB 0.143 63.272 63.200 -0.118 0.000 0.833 13 S HN 0.223 nan 8.310 nan 0.000 0.466 14 K N 1.435 121.826 120.400 -0.015 0.000 1.987 14 K HA -0.006 4.314 4.320 0.000 0.000 0.216 14 K C 1.839 178.459 176.600 0.033 0.000 1.051 14 K CA 1.522 57.831 56.287 0.035 0.000 0.942 14 K CB -0.433 32.090 32.500 0.039 0.000 0.722 14 K HN 0.270 nan 8.250 nan 0.000 0.444 15 I N 0.233 120.818 120.570 0.025 0.000 2.300 15 I HA -0.344 3.826 4.170 0.000 0.000 0.252 15 I C 2.190 178.327 176.117 0.034 0.000 1.119 15 I CA 1.494 62.810 61.300 0.026 0.000 1.384 15 I CB -0.354 37.662 38.000 0.026 0.000 1.062 15 I HN 0.293 nan 8.210 nan 0.000 0.426 16 Y N 1.141 121.393 120.300 -0.080 0.000 2.220 16 Y HA -0.211 4.339 4.550 -0.000 0.000 0.291 16 Y C 2.549 178.452 175.900 0.006 0.000 1.129 16 Y CA 1.709 59.760 58.100 -0.082 0.000 1.161 16 Y CB -0.574 37.777 38.460 -0.181 0.000 0.997 16 Y HN 0.199 nan 8.280 nan 0.000 0.522 17 H N -0.336 118.666 119.070 -0.114 0.000 2.395 17 H HA -0.035 4.521 4.556 0.000 0.000 0.299 17 H C 2.180 177.408 175.328 -0.166 0.000 1.070 17 H CA 1.268 57.202 56.048 -0.190 0.000 1.356 17 H CB -0.074 29.690 29.762 0.004 0.000 1.401 17 H HN 0.513 nan 8.280 nan 0.000 0.524 18 I N -0.297 120.289 120.570 0.026 0.000 3.444 18 I HA -0.042 4.128 4.170 0.000 0.000 0.287 18 I C 1.241 177.329 176.117 -0.050 0.000 1.302 18 I CA 1.148 62.443 61.300 -0.008 0.000 1.368 18 I CB 0.061 38.066 38.000 0.009 0.000 1.048 18 I HN 0.205 nan 8.210 nan 0.000 0.487 19 E N 1.047 121.186 120.200 -0.101 0.000 2.250 19 E HA -0.047 4.303 4.350 0.000 0.000 0.192 19 E C 1.475 177.988 176.600 -0.146 0.000 0.986 19 E CA 0.394 56.729 56.400 -0.109 0.000 0.849 19 E CB 0.057 29.693 29.700 -0.107 0.000 0.797 19 E HN 0.673 nan 8.360 nan 0.000 0.482 20 N N 0.619 119.187 118.700 -0.220 0.000 2.171 20 N HA -0.125 4.615 4.740 0.000 0.000 0.184 20 N C 1.683 177.132 175.510 -0.102 0.000 1.021 20 N CA 0.537 53.474 53.050 -0.189 0.000 0.854 20 N CB 0.213 38.560 38.487 -0.233 0.000 0.994 20 N HN 0.103 nan 8.380 nan 0.000 0.426 21 E N 1.320 121.471 120.200 -0.082 0.000 2.017 21 E HA -0.158 4.192 4.350 0.000 0.000 0.193 21 E C 2.157 178.732 176.600 -0.043 0.000 0.997 21 E CA 0.729 57.097 56.400 -0.053 0.000 0.804 21 E CB -0.217 29.459 29.700 -0.040 0.000 0.757 21 E HN 0.334 nan 8.360 nan 0.000 0.448 22 I N 1.291 121.837 120.570 -0.041 0.000 2.181 22 I HA -0.326 3.844 4.170 0.000 0.000 0.247 22 I C 2.480 178.579 176.117 -0.030 0.000 1.081 22 I CA 1.434 62.716 61.300 -0.031 0.000 1.340 22 I CB -1.286 36.697 38.000 -0.029 0.000 1.036 22 I HN 0.006 nan 8.210 nan 0.000 0.417 23 A N 1.183 123.980 122.820 -0.038 0.000 1.855 23 A HA -0.239 4.081 4.320 0.000 0.000 0.215 23 A C 2.521 180.089 177.584 -0.025 0.000 1.191 23 A CA 1.899 53.917 52.037 -0.031 0.000 0.613 23 A CB -0.733 18.245 19.000 -0.037 0.000 0.829 23 A HN 0.471 nan 8.150 nan 0.000 0.442 24 R N -0.137 120.345 120.500 -0.030 0.000 2.105 24 R HA -0.087 4.253 4.340 0.000 0.000 0.239 24 R C 1.884 178.172 176.300 -0.020 0.000 1.135 24 R CA 1.877 57.962 56.100 -0.024 0.000 0.967 24 R CB -0.539 29.744 30.300 -0.029 0.000 0.861 24 R HN 0.491 nan 8.270 nan 0.000 0.442 25 I N 1.109 121.666 120.570 -0.021 0.000 2.179 25 I HA -0.272 3.898 4.170 0.000 0.000 0.242 25 I C 2.280 178.389 176.117 -0.013 0.000 1.088 25 I CA 1.593 62.883 61.300 -0.016 0.000 1.357 25 I CB -0.258 37.732 38.000 -0.016 0.000 1.051 25 I HN 0.272 nan 8.210 nan 0.000 0.409 26 K N 0.918 121.310 120.400 -0.014 0.000 2.211 26 K HA -0.235 4.085 4.320 0.000 0.000 0.204 26 K C 2.394 178.989 176.600 -0.009 0.000 1.047 26 K CA 1.731 58.012 56.287 -0.011 0.000 0.935 26 K CB -0.253 32.241 32.500 -0.011 0.000 0.728 26 K HN 0.364 nan 8.250 nan 0.000 0.452 27 K N 1.366 121.760 120.400 -0.010 0.000 2.097 27 K HA -0.063 4.257 4.320 0.000 0.000 0.205 27 K C 1.947 178.542 176.600 -0.007 0.000 1.050 27 K CA 1.215 57.497 56.287 -0.008 0.000 0.938 27 K CB -0.696 31.799 32.500 -0.008 0.000 0.718 27 K HN 0.107 nan 8.250 nan 0.000 0.442 28 L N -0.302 120.916 121.223 -0.008 0.000 2.071 28 L HA 0.053 4.393 4.340 0.000 0.000 0.201 28 L C 3.172 180.038 176.870 -0.005 0.000 1.076 28 L CA 1.054 55.890 54.840 -0.006 0.000 0.755 28 L CB -1.420 40.635 42.059 -0.007 0.000 0.915 28 L HN 0.325 nan 8.230 nan 0.000 0.445 29 I N 1.620 122.186 120.570 -0.006 0.000 2.267 29 I HA -0.375 3.795 4.170 0.000 0.000 0.239 29 I C 2.584 178.699 176.117 -0.004 0.000 0.984 29 I CA 2.921 64.218 61.300 -0.005 0.000 1.272 29 I CB -2.138 35.859 38.000 -0.006 0.000 0.976 29 I HN 0.416 nan 8.210 nan 0.000 0.407 30 G N -0.215 108.582 108.800 -0.004 0.000 2.556 30 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 30 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 30 G C 1.564 176.463 174.900 -0.002 0.000 1.156 30 G CA 2.443 47.542 45.100 -0.003 0.000 0.766 30 G HN 1.516 nan 8.290 nan 0.000 0.583 31 E N 0.087 120.286 120.200 -0.002 0.000 2.533 31 E HA 0.479 4.829 4.350 0.000 0.000 0.203 31 E C 1.067 177.667 176.600 0.001 0.000 1.101 31 E CA 1.354 57.754 56.400 -0.000 0.000 0.894 31 E CB -0.493 29.207 29.700 -0.001 0.000 0.843 31 E HN 0.947 nan 8.360 nan 0.000 0.552 52 G N 0.697 109.499 108.800 0.004 0.000 3.233 52 G HA2 0.101 4.061 3.960 0.000 0.000 0.234 52 G HA3 0.101 4.061 3.960 0.000 0.000 0.234 52 G C 1.422 176.328 174.900 0.009 0.000 1.137 52 G CA 0.038 45.141 45.100 0.005 0.000 0.763 52 G HN 0.045 nan 8.290 nan 0.000 0.549 53 L N 0.754 121.982 121.223 0.009 0.000 2.141 53 L HA 0.113 4.453 4.340 0.000 0.000 0.209 53 L C 2.484 179.365 176.870 0.018 0.000 1.094 53 L CA 1.085 55.932 54.840 0.013 0.000 0.763 53 L CB -0.139 41.926 42.059 0.011 0.000 0.908 53 L HN 0.414 nan 8.230 nan 0.000 0.437 54 I N -1.579 118.999 120.570 0.013 0.000 2.761 54 I HA -0.151 4.019 4.170 0.000 0.000 0.261 54 I C 1.802 177.931 176.117 0.021 0.000 1.198 54 I CA 1.099 62.408 61.300 0.015 0.000 1.482 54 I CB -0.075 37.926 38.000 0.001 0.000 1.100 54 I HN 0.279 nan 8.210 nan 0.000 0.445 55 E N 0.710 120.920 120.200 0.017 0.000 2.442 55 E HA 0.039 4.389 4.350 0.000 0.000 0.195 55 E C 2.019 178.635 176.600 0.026 0.000 1.030 55 E CA 0.656 57.068 56.400 0.019 0.000 0.869 55 E CB 0.063 29.770 29.700 0.012 0.000 0.857 55 E HN 0.690 nan 8.360 nan 0.000 0.505 56 G N 1.267 110.083 108.800 0.027 0.000 2.494 56 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 56 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 56 G C 1.523 176.447 174.900 0.040 0.000 1.140 56 G CA -0.064 45.053 45.100 0.027 0.000 0.801 56 G HN 0.107 nan 8.290 nan 0.000 0.536 57 L N 0.415 121.673 121.223 0.057 0.000 2.109 57 L HA 0.249 4.589 4.340 0.000 0.000 0.207 57 L C 2.646 179.588 176.870 0.121 0.000 1.086 57 L CA 1.371 56.268 54.840 0.095 0.000 0.760 57 L CB -0.207 41.928 42.059 0.128 0.000 0.910 57 L HN 0.189 nan 8.230 nan 0.000 0.437 58 R N -1.112 119.448 120.500 0.100 0.000 2.189 58 R HA -0.144 4.196 4.340 0.000 0.000 0.223 58 R C 2.158 178.499 176.300 0.068 0.000 1.092 58 R CA 1.297 57.457 56.100 0.100 0.000 0.989 58 R CB -0.081 30.256 30.300 0.062 0.000 0.876 58 R HN 0.540 nan 8.270 nan 0.000 0.457 59 Q N -0.053 119.775 119.800 0.048 0.000 2.297 59 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 59 Q C 2.040 178.054 176.000 0.022 0.000 0.931 59 Q CA 0.212 56.034 55.803 0.031 0.000 0.885 59 Q CB 0.260 29.012 28.738 0.023 0.000 0.991 59 Q HN 0.387 nan 8.270 nan 0.000 0.498 60 L N 0.394 121.629 121.223 0.020 0.000 2.056 60 L HA -0.086 4.254 4.340 0.000 0.000 0.207 60 L C 2.137 178.996 176.870 -0.017 0.000 1.078 60 L CA 1.448 56.289 54.840 0.000 0.000 0.749 60 L CB -0.481 41.575 42.059 -0.005 0.000 0.901 60 L HN 0.242 nan 8.230 nan 0.000 0.433 61 A N -0.569 122.241 122.820 -0.017 0.000 2.121 61 A HA -0.239 4.081 4.320 0.000 0.000 0.218 61 A C 1.988 179.568 177.584 -0.007 0.000 1.154 61 A CA 1.724 53.730 52.037 -0.053 0.000 0.679 61 A CB -0.728 18.255 19.000 -0.029 0.000 0.795 61 A HN 0.647 nan 8.150 nan 0.000 0.458 62 N N -0.715 117.995 118.700 0.016 0.000 2.182 62 N HA -0.121 4.619 4.740 0.000 0.000 0.186 62 N C 1.586 177.104 175.510 0.015 0.000 1.036 62 N CA 0.960 54.023 53.050 0.022 0.000 0.850 62 N CB -0.023 38.480 38.487 0.027 0.000 1.010 62 N HN 0.503 nan 8.380 nan 0.000 0.432 63 E N 0.291 120.498 120.200 0.011 0.000 2.051 63 E HA -0.148 4.202 4.350 0.000 0.000 0.192 63 E C 1.940 178.549 176.600 0.015 0.000 0.991 63 E CA 1.242 57.649 56.400 0.012 0.000 0.799 63 E CB -0.629 29.077 29.700 0.010 0.000 0.748 63 E HN 0.367 nan 8.360 nan 0.000 0.449 64 T N 0.918 115.475 114.554 0.004 0.000 2.635 64 T HA -0.189 4.161 4.350 0.000 0.000 0.267 64 T C 2.072 176.780 174.700 0.013 0.000 1.040 64 T CA 2.123 64.224 62.100 0.002 0.000 1.156 64 T CB -0.535 68.312 68.868 -0.035 0.000 0.863 64 T HN 0.205 nan 8.240 nan 0.000 0.430 65 T N 1.168 115.724 114.554 0.004 0.000 2.897 65 T HA -0.094 4.256 4.350 0.000 0.000 0.271 65 T C 2.029 176.748 174.700 0.032 0.000 1.084 65 T CA 1.215 63.324 62.100 0.015 0.000 1.123 65 T CB -0.189 68.688 68.868 0.015 0.000 0.865 65 T HN 0.470 nan 8.240 nan 0.000 0.496 66 Q N -0.310 119.508 119.800 0.030 0.000 2.163 66 Q HA 0.182 4.522 4.340 0.000 0.000 0.198 66 Q C 2.607 178.629 176.000 0.037 0.000 0.954 66 Q CA 1.092 56.912 55.803 0.028 0.000 0.851 66 Q CB -0.102 28.645 28.738 0.016 0.000 0.928 66 Q HN 0.530 nan 8.270 nan 0.000 0.459 67 A N 0.617 123.473 122.820 0.060 0.000 2.014 67 A HA -0.054 4.266 4.320 0.000 0.000 0.218 67 A C 1.907 179.628 177.584 0.227 0.000 1.163 67 A CA 0.730 52.829 52.037 0.104 0.000 0.652 67 A CB -0.331 18.752 19.000 0.139 0.000 0.808 67 A HN 0.252 nan 8.150 nan 0.000 0.449 68 L N -1.073 120.253 121.223 0.172 0.000 2.313 68 L HA -0.120 4.220 4.340 0.000 0.000 0.214 68 L C 2.508 179.473 176.870 0.159 0.000 1.119 68 L CA 0.803 55.756 54.840 0.188 0.000 0.809 68 L CB -0.405 41.702 42.059 0.080 0.000 0.933 68 L HN 0.493 nan 8.230 nan 0.000 0.449 69 Q N -0.234 119.625 119.800 0.098 0.000 2.331 69 Q HA -0.027 4.313 4.340 0.000 0.000 0.203 69 Q C 2.225 178.254 176.000 0.048 0.000 0.944 69 Q CA 0.746 56.590 55.803 0.068 0.000 0.892 69 Q CB 0.240 29.003 28.738 0.042 0.000 0.983 69 Q HN 0.526 nan 8.270 nan 0.000 0.482 70 L N -0.917 120.315 121.223 0.014 0.000 2.240 70 L HA -0.036 4.304 4.340 0.000 0.000 0.211 70 L C 1.569 178.371 176.870 -0.114 0.000 1.106 70 L CA 0.578 55.366 54.840 -0.086 0.000 0.793 70 L CB -0.064 41.887 42.059 -0.181 0.000 0.927 70 L HN 0.180 nan 8.230 nan 0.000 0.446 71 F N -0.465 119.488 119.950 0.005 0.000 2.293 71 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 71 F C 2.158 177.970 175.800 0.020 0.000 1.089 71 F CA 0.849 58.854 58.000 0.008 0.000 1.377 71 F CB -0.202 38.799 39.000 0.002 0.000 1.051 71 F HN -0.059 nan 8.300 nan 0.000 0.511 72 L N -0.044 121.298 121.223 0.199 0.000 2.093 72 L HA -0.109 4.231 4.340 0.000 0.000 0.208 72 L C 2.471 179.400 176.870 0.099 0.000 1.085 72 L CA 1.576 56.498 54.840 0.137 0.000 0.755 72 L CB -0.392 41.731 42.059 0.107 0.000 0.904 72 L HN -0.063 nan 8.230 nan 0.000 0.435 73 R N -0.588 119.950 120.500 0.064 0.000 2.062 73 R HA -0.082 4.258 4.340 0.000 0.000 0.231 73 R C 2.249 178.569 176.300 0.032 0.000 1.136 73 R CA 1.315 57.435 56.100 0.034 0.000 0.948 73 R CB -0.706 29.595 30.300 0.001 0.000 0.845 73 R HN 0.517 nan 8.270 nan 0.000 0.430 74 A N 0.347 123.180 122.820 0.021 0.000 1.865 74 A HA -0.177 4.143 4.320 0.000 0.000 0.217 74 A C 2.272 179.900 177.584 0.074 0.000 1.191 74 A CA 2.110 54.160 52.037 0.022 0.000 0.623 74 A CB -1.070 17.925 19.000 -0.008 0.000 0.826 74 A HN 0.285 nan 8.150 nan 0.000 0.444 75 T N -0.053 114.575 114.554 0.122 0.000 2.737 75 T HA -0.162 4.188 4.350 0.000 0.000 0.269 75 T C 2.104 176.876 174.700 0.120 0.000 1.040 75 T CA 2.446 64.628 62.100 0.136 0.000 1.142 75 T CB -0.547 68.417 68.868 0.160 0.000 0.861 75 T HN 0.851 nan 8.240 nan 0.000 0.456 76 T N -0.472 114.145 114.554 0.104 0.000 3.023 76 T HA 0.095 4.445 4.350 0.000 0.000 0.266 76 T C 1.678 176.428 174.700 0.082 0.000 1.093 76 T CA 0.843 62.999 62.100 0.093 0.000 1.129 76 T CB -0.154 68.761 68.868 0.079 0.000 0.899 76 T HN 0.438 nan 8.240 nan 0.000 0.491 77 E N 0.732 120.973 120.200 0.070 0.000 2.107 77 E HA 0.094 4.444 4.350 0.000 0.000 0.191 77 E C 2.126 178.790 176.600 0.107 0.000 0.982 77 E CA 0.676 57.113 56.400 0.062 0.000 0.809 77 E CB -0.173 29.535 29.700 0.013 0.000 0.756 77 E HN 0.479 nan 8.360 nan 0.000 0.459 78 L N 0.600 121.888 121.223 0.108 0.000 2.056 78 L HA -0.141 4.199 4.340 0.000 0.000 0.207 78 L C 2.774 179.743 176.870 0.165 0.000 1.078 78 L CA 0.921 55.853 54.840 0.154 0.000 0.749 78 L CB -0.407 41.726 42.059 0.124 0.000 0.901 78 L HN 0.100 nan 8.230 nan 0.000 0.433 79 R N -0.040 120.535 120.500 0.125 0.000 2.070 79 R HA -0.159 4.181 4.340 0.000 0.000 0.233 79 R C 2.196 178.546 176.300 0.084 0.000 1.137 79 R CA 2.204 58.362 56.100 0.097 0.000 0.945 79 R CB -0.392 29.961 30.300 0.089 0.000 0.845 79 R HN 0.261 nan 8.270 nan 0.000 0.430 80 T N 1.027 115.639 114.554 0.097 0.000 2.652 80 T HA -0.181 4.169 4.350 0.000 0.000 0.267 80 T C 1.428 176.196 174.700 0.113 0.000 1.039 80 T CA 1.648 63.800 62.100 0.087 0.000 1.153 80 T CB -0.482 68.440 68.868 0.091 0.000 0.863 80 T HN 0.265 nan 8.240 nan 0.000 0.428 81 F N 2.090 122.046 119.950 0.010 0.000 2.126 81 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 81 F C 2.684 178.488 175.800 0.007 0.000 1.096 81 F CA 1.599 59.603 58.000 0.007 0.000 1.255 81 F CB -0.635 38.371 39.000 0.010 0.000 0.997 81 F HN 0.188 nan 8.300 nan 0.000 0.479 82 S N 0.033 115.724 115.700 -0.015 0.000 2.428 82 S HA -0.076 4.394 4.470 0.000 0.000 0.230 82 S C 2.092 176.629 174.600 -0.106 0.000 1.014 82 S CA 1.072 59.210 58.200 -0.104 0.000 0.957 82 S CB -0.714 62.495 63.200 0.015 0.000 0.784 82 S HN 0.428 nan 8.310 nan 0.000 0.499 83 I N 0.625 121.158 120.570 -0.061 0.000 2.617 83 I HA -0.001 4.169 4.170 0.000 0.000 0.256 83 I C 1.912 177.983 176.117 -0.076 0.000 1.167 83 I CA 0.579 61.847 61.300 -0.054 0.000 1.469 83 I CB -0.383 37.600 38.000 -0.028 0.000 1.098 83 I HN 0.349 nan 8.210 nan 0.000 0.436 84 L N 0.855 122.011 121.223 -0.111 0.000 2.240 84 L HA -0.044 4.296 4.340 0.000 0.000 0.211 84 L C 1.899 178.665 176.870 -0.174 0.000 1.106 84 L CA 1.451 56.217 54.840 -0.125 0.000 0.793 84 L CB -0.946 41.044 42.059 -0.115 0.000 0.927 84 L HN 0.165 nan 8.230 nan 0.000 0.446 85 N N -0.809 117.741 118.700 -0.251 0.000 2.409 85 N HA -0.116 4.624 4.740 0.000 0.000 0.179 85 N C 1.867 177.307 175.510 -0.116 0.000 1.032 85 N CA 0.387 53.301 53.050 -0.226 0.000 0.898 85 N CB -0.032 38.276 38.487 -0.299 0.000 0.971 85 N HN 0.113 nan 8.380 nan 0.000 0.441 86 R N 1.401 121.846 120.500 -0.090 0.000 2.161 86 R HA 0.134 4.474 4.340 0.000 0.000 0.213 86 R C 1.824 178.113 176.300 -0.019 0.000 1.055 86 R CA 1.037 57.109 56.100 -0.046 0.000 0.996 86 R CB -0.139 30.136 30.300 -0.042 0.000 0.901 86 R HN 0.098 nan 8.270 nan 0.000 0.456 87 K N -0.408 119.974 120.400 -0.030 0.000 2.097 87 K HA -0.054 4.266 4.320 0.000 0.000 0.206 87 K C 1.715 178.327 176.600 0.021 0.000 1.049 87 K CA 1.436 57.720 56.287 -0.006 0.000 0.933 87 K CB -0.161 32.322 32.500 -0.028 0.000 0.717 87 K HN 0.203 nan 8.250 nan 0.000 0.442 88 A N 1.160 123.975 122.820 -0.009 0.000 1.897 88 A HA -0.052 4.268 4.320 0.000 0.000 0.215 88 A C 2.032 179.675 177.584 0.097 0.000 1.181 88 A CA 1.131 53.178 52.037 0.017 0.000 0.620 88 A CB -0.454 18.527 19.000 -0.032 0.000 0.821 88 A HN 0.330 nan 8.150 nan 0.000 0.443 89 I N -0.074 120.525 120.570 0.048 0.000 2.614 89 I HA -0.194 3.976 4.170 0.000 0.000 0.258 89 I C 1.465 177.632 176.117 0.084 0.000 1.189 89 I CA 1.085 62.417 61.300 0.053 0.000 1.462 89 I CB -0.318 37.685 38.000 0.004 0.000 1.092 89 I HN 0.247 nan 8.210 nan 0.000 0.442 90 D N 0.432 120.889 120.400 0.095 0.000 2.183 90 D HA -0.157 4.483 4.640 0.000 0.000 0.203 90 D C 1.854 178.250 176.300 0.161 0.000 0.969 90 D CA 1.043 55.106 54.000 0.105 0.000 0.842 90 D CB -0.085 40.766 40.800 0.086 0.000 0.957 90 D HN 0.265 nan 8.370 nan 0.000 0.484 91 F N 1.166 121.135 119.950 0.032 0.000 2.128 91 F HA -0.050 4.477 4.527 -0.000 0.000 0.295 91 F C 2.086 177.929 175.800 0.071 0.000 1.100 91 F CA 1.020 59.044 58.000 0.040 0.000 1.260 91 F CB -0.233 38.782 39.000 0.025 0.000 1.009 91 F HN -0.154 nan 8.300 nan 0.000 0.476 92 L N 0.084 121.457 121.223 0.250 0.000 2.131 92 L HA -0.195 4.145 4.340 0.000 0.000 0.210 92 L C 1.961 178.955 176.870 0.207 0.000 1.092 92 L CA 0.946 55.890 54.840 0.174 0.000 0.759 92 L CB -0.584 41.604 42.059 0.216 0.000 0.903 92 L HN 0.225 nan 8.230 nan 0.000 0.435 93 L N -0.561 120.767 121.223 0.174 0.000 2.627 93 L HA -0.027 4.313 4.340 0.000 0.000 0.232 93 L C 2.194 179.201 176.870 0.228 0.000 1.150 93 L CA 0.053 55.043 54.840 0.251 0.000 0.917 93 L CB -0.116 42.004 42.059 0.101 0.000 1.104 93 L HN 0.352 nan 8.230 nan 0.000 0.445 94 Q N 1.436 121.283 119.800 0.078 0.000 2.079 94 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 94 Q C 1.497 177.476 176.000 -0.034 0.000 0.974 94 Q CA 1.094 56.892 55.803 -0.009 0.000 0.840 94 Q CB 0.182 28.835 28.738 -0.142 0.000 0.898 94 Q HN 0.516 nan 8.270 nan 0.000 0.430 95 R N -1.002 119.436 120.500 -0.103 0.000 3.441 95 R HA -0.050 4.290 4.340 0.000 0.000 0.225 95 R C -0.115 175.934 176.300 -0.420 0.000 1.756 95 R CA 0.159 56.071 56.100 -0.313 0.000 1.504 95 R CB -0.238 29.765 30.300 -0.495 0.000 1.183 95 R HN 0.349 nan 8.270 nan 0.000 0.567 96 W N -0.851 120.382 121.300 -0.113 0.000 0.822 96 W HA 0.190 4.850 4.660 0.000 0.000 0.154 96 W C 0.495 176.886 176.519 -0.213 0.000 0.659 96 W CA 0.142 57.413 57.345 -0.124 0.000 0.606 96 W CB 0.890 30.306 29.460 -0.073 0.000 0.758 96 W HN 0.520 nan 8.180 nan 0.000 0.389 97 G N 1.171 109.944 108.800 -0.046 0.000 2.176 97 G HA2 0.127 4.087 3.960 0.000 0.000 0.232 97 G HA3 0.127 4.087 3.960 0.000 0.000 0.232 97 G C 0.607 175.633 174.900 0.211 0.000 0.986 97 G CA 0.277 45.216 45.100 -0.269 0.000 0.643 97 G HN 1.081 nan 8.290 nan 0.000 0.522 98 G N -2.031 106.887 108.800 0.196 0.000 2.662 98 G HA2 0.269 4.229 3.960 0.000 0.000 0.686 98 G HA3 0.269 4.229 3.960 0.000 0.000 0.686 98 G C 0.822 175.829 174.900 0.179 0.000 1.271 98 G CA 0.617 45.833 45.100 0.192 0.000 0.816 98 G HN 1.514 nan 8.290 nan 0.000 0.608 99 T N -0.950 113.663 114.554 0.099 0.000 2.720 99 T HA -0.241 4.109 4.350 0.000 0.000 0.268 99 T C 2.424 177.147 174.700 0.038 0.000 1.037 99 T CA 2.307 64.438 62.100 0.050 0.000 1.144 99 T CB -0.613 68.269 68.868 0.023 0.000 0.864 99 T HN 0.953 nan 8.240 nan 0.000 0.444 100 c N 0.905 119.519 118.600 0.023 0.000 2.400 100 c HA -0.069 4.501 4.570 0.000 0.000 0.291 100 c C 2.593 176.627 174.090 -0.094 0.000 1.372 100 c CA 0.546 56.847 56.329 -0.046 0.000 1.800 100 c CB -1.475 40.985 42.510 -0.083 0.000 1.869 100 c HN 0.633 nan 8.230 nan 0.000 0.533 101 H N -0.277 118.799 119.070 0.010 0.000 2.355 101 H HA 0.053 4.609 4.556 0.000 0.000 0.303 101 H C 2.152 177.475 175.328 -0.009 0.000 1.061 101 H CA 1.192 57.248 56.048 0.014 0.000 1.368 101 H CB 0.054 29.842 29.762 0.044 0.000 1.412 101 H HN 0.218 nan 8.280 nan 0.000 0.523 102 I N 0.249 120.877 120.570 0.098 0.000 2.439 102 I HA -0.146 4.024 4.170 0.000 0.000 0.251 102 I C 1.775 177.876 176.117 -0.026 0.000 1.139 102 I CA 1.264 62.558 61.300 -0.011 0.000 1.438 102 I CB -0.737 37.205 38.000 -0.097 0.000 1.085 102 I HN 0.298 nan 8.210 nan 0.000 0.427 103 L N -0.506 120.706 121.223 -0.019 0.000 2.463 103 L HA 0.326 4.666 4.340 0.000 0.000 0.219 103 L C 1.254 178.107 176.870 -0.027 0.000 1.088 103 L CA 0.513 55.336 54.840 -0.028 0.000 0.849 103 L CB -0.219 41.824 42.059 -0.028 0.000 1.012 103 L HN 0.426 nan 8.230 nan 0.000 0.468 104 G N 0.359 109.139 108.800 -0.034 0.000 2.587 104 G HA2 -0.202 3.758 3.960 0.000 0.000 0.212 104 G HA3 -0.202 3.758 3.960 0.000 0.000 0.212 104 G C -2.347 172.526 174.900 -0.046 0.000 1.327 104 G CA -0.384 44.690 45.100 -0.042 0.000 0.898 104 G HN -0.030 nan 8.290 nan 0.000 0.551 105 P HA 0.084 nan 4.420 nan 0.000 0.225 105 P C 1.009 178.293 177.300 -0.027 0.000 1.148 105 P CA 1.378 64.457 63.100 -0.035 0.000 0.779 105 P CB 0.024 31.707 31.700 -0.028 0.000 0.780 106 D N -0.993 119.392 120.400 -0.024 0.000 2.378 106 D HA -0.108 4.532 4.640 0.000 0.000 0.222 106 D C 1.602 177.887 176.300 -0.024 0.000 0.980 106 D CA 0.731 54.719 54.000 -0.020 0.000 0.907 106 D CB -0.672 40.118 40.800 -0.017 0.000 0.899 106 D HN 0.327 nan 8.370 nan 0.000 0.527 107 c N -0.242 118.342 118.600 -0.027 0.000 2.422 107 c HA 0.100 4.670 4.570 0.000 0.000 0.286 107 c C 2.299 176.372 174.090 -0.027 0.000 1.412 107 c CA -0.155 56.158 56.329 -0.026 0.000 1.786 107 c CB -1.210 41.284 42.510 -0.026 0.000 1.835 107 c HN 0.129 nan 8.230 nan 0.000 0.533 108 R N 0.283 120.766 120.500 -0.029 0.000 2.210 108 R HA 0.356 4.696 4.340 0.000 0.000 0.203 108 R C 0.539 176.815 176.300 -0.040 0.000 1.010 108 R CA -0.014 56.067 56.100 -0.030 0.000 1.008 108 R CB -0.048 30.238 30.300 -0.024 0.000 0.923 108 R HN 0.535 nan 8.270 nan 0.000 0.469 109 I N 1.740 122.288 120.570 -0.038 0.000 2.668 109 I HA -0.078 4.092 4.170 0.000 0.000 0.285 109 I C 0.319 176.391 176.117 -0.075 0.000 1.168 109 I CA 0.996 62.265 61.300 -0.051 0.000 1.424 109 I CB 0.318 38.301 38.000 -0.030 0.000 1.377 109 I HN 0.159 nan 8.210 nan 0.000 0.560 110 E N 7.747 127.868 120.200 -0.133 0.000 2.383 110 E HA 0.500 4.850 4.350 0.000 0.000 0.275 110 E C -2.547 173.913 176.600 -0.233 0.000 0.918 110 E CA -2.003 54.307 56.400 -0.150 0.000 0.764 110 E CB 2.249 31.860 29.700 -0.149 0.000 1.252 110 E HN 0.280 nan 8.360 nan 0.000 0.449 111 P HA 0.244 nan 4.420 nan 0.000 0.282 111 P C -1.192 175.980 177.300 -0.213 0.000 1.262 111 P CA -0.082 62.946 63.100 -0.119 0.000 0.773 111 P CB 0.495 32.190 31.700 -0.009 0.000 0.879 112 H N 0.116 119.098 119.070 -0.146 0.000 2.660 112 H HA 0.180 4.736 4.556 -0.000 0.000 0.374 112 H C 0.079 175.105 175.328 -0.504 0.000 1.291 112 H CA 0.143 55.925 56.048 -0.443 0.000 1.437 112 H CB 0.470 29.693 29.762 -0.898 0.000 1.509 112 H HN 0.350 nan 8.280 nan 0.000 0.614 113 D N 1.071 121.259 120.400 -0.355 0.000 2.485 113 D HA 0.073 4.713 4.640 0.000 0.000 0.221 113 D C -0.584 175.558 176.300 -0.263 0.000 1.112 113 D CA -0.441 53.426 54.000 -0.221 0.000 0.911 113 D CB -0.156 40.577 40.800 -0.113 0.000 1.019 113 D HN 0.467 nan 8.370 nan 0.000 0.516 114 W N 2.365 123.704 121.300 0.066 0.000 3.377 114 W HA 0.070 4.730 4.660 0.000 0.000 0.277 114 W C 1.941 178.479 176.519 0.032 0.000 1.311 114 W CA -0.385 56.984 57.345 0.040 0.000 1.703 114 W CB 0.049 29.532 29.460 0.039 0.000 1.095 114 W HN 0.249 nan 8.180 nan 0.000 0.715 115 T N 0.861 115.523 114.554 0.180 0.000 2.607 115 T HA -0.324 4.026 4.350 0.000 0.000 0.267 115 T C 1.903 176.669 174.700 0.111 0.000 1.049 115 T CA 2.034 64.211 62.100 0.128 0.000 1.162 115 T CB -0.170 68.743 68.868 0.076 0.000 0.863 115 T HN 0.057 nan 8.240 nan 0.000 0.424 116 K N 1.169 121.621 120.400 0.087 0.000 2.009 116 K HA -0.126 4.194 4.320 0.000 0.000 0.210 116 K C 2.004 178.659 176.600 0.092 0.000 1.049 116 K CA 1.828 58.158 56.287 0.071 0.000 0.929 116 K CB -0.385 32.143 32.500 0.047 0.000 0.714 116 K HN 0.270 nan 8.250 nan 0.000 0.440 117 N N 0.408 119.193 118.700 0.141 0.000 2.036 117 N HA -0.159 4.581 4.740 0.000 0.000 0.195 117 N C 1.744 177.321 175.510 0.112 0.000 1.037 117 N CA 2.040 55.184 53.050 0.155 0.000 0.855 117 N CB -0.288 38.375 38.487 0.294 0.000 1.033 117 N HN 0.207 nan 8.380 nan 0.000 0.423 118 I N -0.043 120.606 120.570 0.131 0.000 2.286 118 I HA -0.230 3.940 4.170 0.000 0.000 0.248 118 I C 1.996 178.152 176.117 0.064 0.000 1.115 118 I CA 1.017 62.365 61.300 0.079 0.000 1.392 118 I CB -0.447 37.610 38.000 0.095 0.000 1.065 118 I HN 0.176 nan 8.210 nan 0.000 0.418 119 T N 0.301 114.899 114.554 0.073 0.000 2.708 119 T HA -0.177 4.173 4.350 0.000 0.000 0.266 119 T C 1.479 176.206 174.700 0.046 0.000 1.037 119 T CA 1.726 63.860 62.100 0.057 0.000 1.146 119 T CB -0.259 68.643 68.868 0.056 0.000 0.865 119 T HN 0.310 nan 8.240 nan 0.000 0.435 120 D N 0.607 121.033 120.400 0.044 0.000 2.182 120 D HA -0.058 4.582 4.640 0.000 0.000 0.201 120 D C 2.146 178.462 176.300 0.027 0.000 0.986 120 D CA 1.022 55.041 54.000 0.032 0.000 0.847 120 D CB -0.183 40.635 40.800 0.029 0.000 0.942 120 D HN 0.206 nan 8.370 nan 0.000 0.467 121 K N 0.437 120.853 120.400 0.027 0.000 2.103 121 K HA 0.087 4.407 4.320 0.000 0.000 0.204 121 K C 1.963 178.575 176.600 0.019 0.000 1.052 121 K CA 0.433 56.730 56.287 0.016 0.000 0.945 121 K CB -0.201 32.300 32.500 0.001 0.000 0.722 121 K HN 0.122 nan 8.250 nan 0.000 0.443 122 I N 0.736 121.321 120.570 0.025 0.000 2.493 122 I HA -0.210 3.960 4.170 0.000 0.000 0.254 122 I C 0.979 177.122 176.117 0.045 0.000 1.160 122 I CA 1.018 62.336 61.300 0.029 0.000 1.445 122 I CB -0.177 37.845 38.000 0.036 0.000 1.086 122 I HN 0.131 nan 8.210 nan 0.000 0.433 123 D N 0.193 120.622 120.400 0.048 0.000 2.234 123 D HA -0.136 4.504 4.640 0.000 0.000 0.205 123 D C 2.085 178.438 176.300 0.089 0.000 0.962 123 D CA 0.708 54.746 54.000 0.063 0.000 0.855 123 D CB 0.011 40.839 40.800 0.046 0.000 0.951 123 D HN 0.326 nan 8.370 nan 0.000 0.500 124 Q N 0.105 119.947 119.800 0.070 0.000 2.016 124 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 124 Q C 2.234 178.344 176.000 0.182 0.000 0.978 124 Q CA 0.825 56.685 55.803 0.096 0.000 0.833 124 Q CB 0.002 28.776 28.738 0.059 0.000 0.895 124 Q HN 0.256 nan 8.270 nan 0.000 0.427 125 I N 0.518 121.155 120.570 0.111 0.000 2.315 125 I HA -0.323 3.847 4.170 0.000 0.000 0.251 125 I C 2.107 178.328 176.117 0.174 0.000 1.125 125 I CA 1.002 62.349 61.300 0.078 0.000 1.392 125 I CB -0.257 37.708 38.000 -0.059 0.000 1.065 125 I HN 0.297 nan 8.210 nan 0.000 0.424 126 I N -0.108 120.552 120.570 0.150 0.000 2.130 126 I HA -0.327 3.843 4.170 0.000 0.000 0.234 126 I C 2.798 179.028 176.117 0.189 0.000 1.067 126 I CA 1.451 62.839 61.300 0.147 0.000 1.339 126 I CB -0.724 37.341 38.000 0.108 0.000 1.073 126 I HN 0.329 nan 8.210 nan 0.000 0.405 127 H N 1.358 120.485 119.070 0.094 0.000 2.289 127 H HA -0.259 4.297 4.556 -0.000 0.000 0.294 127 H C 1.638 177.015 175.328 0.082 0.000 1.095 127 H CA 2.532 58.624 56.048 0.074 0.000 1.256 127 H CB -0.337 29.459 29.762 0.057 0.000 1.359 127 H HN 0.304 nan 8.280 nan 0.000 0.487 128 D N -0.708 119.907 120.400 0.360 0.000 2.144 128 D HA -0.091 4.549 4.640 0.000 0.000 0.199 128 D C 1.793 178.064 176.300 -0.049 0.000 0.984 128 D CA 1.294 55.417 54.000 0.206 0.000 0.834 128 D CB -0.237 40.829 40.800 0.444 0.000 0.955 128 D HN 0.384 nan 8.370 nan 0.000 0.465 129 F N -1.188 118.765 119.950 0.006 0.000 2.577 129 F HA 0.138 4.665 4.527 -0.000 0.000 0.276 129 F C 2.151 177.940 175.800 -0.017 0.000 1.032 129 F CA -0.026 57.969 58.000 -0.007 0.000 1.297 129 F CB -0.442 38.563 39.000 0.008 0.000 1.061 129 F HN -0.233 nan 8.300 nan 0.000 0.680 130 V N -0.199 119.828 119.914 0.187 0.000 2.346 130 V HA -0.158 3.962 4.120 0.000 0.000 0.244 130 V C 1.897 178.014 176.094 0.038 0.000 1.037 130 V CA 1.983 64.340 62.300 0.094 0.000 1.029 130 V CB -0.287 31.584 31.823 0.080 0.000 0.663 130 V HN 0.273 nan 8.190 nan 0.000 0.454 131 D N 0.517 120.929 120.400 0.020 0.000 2.162 131 D HA 0.041 4.681 4.640 0.000 0.000 0.205 131 D C 1.427 177.676 176.300 -0.085 0.000 0.964 131 D CA 1.007 54.991 54.000 -0.026 0.000 0.847 131 D CB 0.070 40.855 40.800 -0.025 0.000 0.988 131 D HN 0.455 nan 8.370 nan 0.000 0.480 132 K N 0.000 120.316 120.400 -0.141 0.000 2.780 132 K HA 0.000 4.320 4.320 0.000 0.000 0.191 132 K CA 0.000 56.179 56.287 -0.181 0.000 0.838 132 K CB 0.000 32.377 32.500 -0.205 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543