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_D 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 0.000 175.998 176.000 -0.003 0.000 1.003 3 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 4 I N 0.348 120.915 120.570 -0.004 0.000 2.628 4 I HA -0.081 4.089 4.170 -0.000 0.000 0.255 4 I C 1.008 177.122 176.117 -0.005 0.000 1.119 4 I CA 0.916 62.214 61.300 -0.004 0.000 1.448 4 I CB 0.475 38.473 38.000 -0.003 0.000 1.133 4 I HN 0.195 nan 8.210 nan 0.000 0.438 5 E N 0.718 120.914 120.200 -0.006 0.000 2.472 5 E HA -0.187 4.163 4.350 -0.000 0.000 0.200 5 E C 1.168 177.762 176.600 -0.010 0.000 1.046 5 E CA 0.652 57.047 56.400 -0.008 0.000 0.871 5 E CB -0.008 29.686 29.700 -0.009 0.000 0.806 5 E HN 0.385 nan 8.360 nan 0.000 0.533 6 D N 0.472 120.867 120.400 -0.008 0.000 2.146 6 D HA -0.018 4.622 4.640 -0.000 0.000 0.209 6 D C 1.462 177.757 176.300 -0.008 0.000 0.973 6 D CA 0.837 54.832 54.000 -0.008 0.000 0.860 6 D CB 0.028 40.825 40.800 -0.006 0.000 1.015 6 D HN 0.001 nan 8.370 nan 0.000 0.465 7 K N 0.311 120.708 120.400 -0.006 0.000 2.211 7 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 7 K C 1.992 178.589 176.600 -0.006 0.000 1.047 7 K CA 0.602 56.886 56.287 -0.004 0.000 0.935 7 K CB 0.044 32.543 32.500 -0.002 0.000 0.728 7 K HN 0.221 nan 8.250 nan 0.000 0.452 8 I N 0.283 120.848 120.570 -0.008 0.000 2.761 8 I HA -0.163 4.007 4.170 -0.000 0.000 0.261 8 I C 2.245 178.353 176.117 -0.015 0.000 1.198 8 I CA 0.802 62.096 61.300 -0.010 0.000 1.482 8 I CB 0.025 38.019 38.000 -0.009 0.000 1.100 8 I HN 0.197 nan 8.210 nan 0.000 0.445 9 E N 1.499 121.688 120.200 -0.018 0.000 2.170 9 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 9 E C 2.031 178.613 176.600 -0.030 0.000 0.981 9 E CA 0.941 57.325 56.400 -0.027 0.000 0.830 9 E CB 0.129 29.813 29.700 -0.027 0.000 0.775 9 E HN 0.564 nan 8.360 nan 0.000 0.470 10 E N 0.506 120.694 120.200 -0.020 0.000 2.076 10 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 10 E C 2.110 178.700 176.600 -0.016 0.000 0.979 10 E CA 0.990 57.380 56.400 -0.017 0.000 0.807 10 E CB -0.395 29.302 29.700 -0.006 0.000 0.761 10 E HN 0.342 nan 8.360 nan 0.000 0.454 11 I N 1.127 121.691 120.570 -0.010 0.000 2.335 11 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 11 I C 2.382 178.495 176.117 -0.007 0.000 1.129 11 I CA 0.998 62.295 61.300 -0.005 0.000 1.402 11 I CB -0.112 37.887 38.000 -0.002 0.000 1.069 11 I HN 0.264 nan 8.210 nan 0.000 0.424 12 L N -0.921 120.292 121.223 -0.016 0.000 2.240 12 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 12 L C 2.580 179.436 176.870 -0.024 0.000 1.106 12 L CA 0.677 55.508 54.840 -0.016 0.000 0.793 12 L CB -0.301 41.741 42.059 -0.028 0.000 0.927 12 L HN 0.148 nan 8.230 nan 0.000 0.446 13 S N -0.153 115.513 115.700 -0.056 0.000 2.357 13 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 13 S C 1.921 176.441 174.600 -0.133 0.000 1.031 13 S CA 1.172 59.297 58.200 -0.124 0.000 0.982 13 S CB 0.142 63.268 63.200 -0.124 0.000 0.853 13 S HN 0.245 nan 8.310 nan 0.000 0.458 14 K N 1.066 121.436 120.400 -0.051 0.000 1.987 14 K HA -0.068 4.252 4.320 -0.000 0.000 0.216 14 K C 1.899 178.508 176.600 0.014 0.000 1.051 14 K CA 1.878 58.164 56.287 -0.002 0.000 0.942 14 K CB -0.439 32.070 32.500 0.015 0.000 0.722 14 K HN 0.313 nan 8.250 nan 0.000 0.444 15 I N 0.263 120.845 120.570 0.020 0.000 2.381 15 I HA -0.336 3.834 4.170 -0.000 0.000 0.255 15 I C 2.245 178.395 176.117 0.054 0.000 1.140 15 I CA 1.350 62.669 61.300 0.032 0.000 1.404 15 I CB -0.312 37.707 38.000 0.032 0.000 1.075 15 I HN 0.303 nan 8.210 nan 0.000 0.433 16 Y N 1.152 121.409 120.300 -0.072 0.000 2.184 16 Y HA -0.224 4.326 4.550 -0.000 0.000 0.290 16 Y C 2.529 178.460 175.900 0.052 0.000 1.129 16 Y CA 1.720 59.786 58.100 -0.056 0.000 1.144 16 Y CB -0.612 37.755 38.460 -0.154 0.000 0.995 16 Y HN 0.214 nan 8.280 nan 0.000 0.513 17 H N -0.473 118.516 119.070 -0.134 0.000 2.403 17 H HA -0.014 4.542 4.556 -0.000 0.000 0.298 17 H C 2.205 177.448 175.328 -0.142 0.000 1.059 17 H CA 1.132 57.057 56.048 -0.204 0.000 1.363 17 H CB -0.039 29.692 29.762 -0.051 0.000 1.410 17 H HN 0.505 nan 8.280 nan 0.000 0.528 18 I N -0.293 120.303 120.570 0.043 0.000 3.291 18 I HA -0.054 4.116 4.170 -0.000 0.000 0.279 18 I C 1.496 177.601 176.117 -0.021 0.000 1.294 18 I CA 1.203 62.509 61.300 0.010 0.000 1.428 18 I CB 0.058 38.068 38.000 0.017 0.000 1.070 18 I HN 0.183 nan 8.210 nan 0.000 0.478 19 E N 1.113 121.284 120.200 -0.048 0.000 2.250 19 E HA -0.088 4.261 4.350 -0.000 0.000 0.192 19 E C 1.653 178.200 176.600 -0.087 0.000 0.986 19 E CA 0.514 56.880 56.400 -0.056 0.000 0.849 19 E CB 0.057 29.727 29.700 -0.049 0.000 0.797 19 E HN 0.651 nan 8.360 nan 0.000 0.482 20 N N 0.318 118.934 118.700 -0.141 0.000 2.142 20 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 20 N C 1.660 177.118 175.510 -0.086 0.000 1.023 20 N CA 0.673 53.636 53.050 -0.145 0.000 0.852 20 N CB 0.232 38.602 38.487 -0.195 0.000 0.998 20 N HN 0.099 nan 8.380 nan 0.000 0.424 21 E N 1.162 121.321 120.200 -0.067 0.000 2.017 21 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 21 E C 2.151 178.730 176.600 -0.035 0.000 0.997 21 E CA 0.669 57.041 56.400 -0.046 0.000 0.804 21 E CB -0.271 29.409 29.700 -0.033 0.000 0.757 21 E HN 0.342 nan 8.360 nan 0.000 0.448 22 I N 1.515 122.068 120.570 -0.029 0.000 2.147 22 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 22 I C 2.497 178.601 176.117 -0.021 0.000 1.059 22 I CA 1.639 62.927 61.300 -0.021 0.000 1.320 22 I CB -1.461 36.529 38.000 -0.018 0.000 1.021 22 I HN 0.013 nan 8.210 nan 0.000 0.415 23 A N 1.424 124.227 122.820 -0.028 0.000 1.845 23 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 23 A C 2.469 180.039 177.584 -0.023 0.000 1.195 23 A CA 2.069 54.091 52.037 -0.024 0.000 0.616 23 A CB -0.743 18.239 19.000 -0.030 0.000 0.832 23 A HN 0.559 nan 8.150 nan 0.000 0.443 24 R N -0.277 120.206 120.500 -0.029 0.000 2.096 24 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 24 R C 1.904 178.192 176.300 -0.020 0.000 1.127 24 R CA 1.825 57.910 56.100 -0.025 0.000 0.968 24 R CB -0.667 29.614 30.300 -0.032 0.000 0.861 24 R HN 0.456 nan 8.270 nan 0.000 0.440 25 I N 1.269 121.828 120.570 -0.019 0.000 2.179 25 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 25 I C 2.394 178.505 176.117 -0.011 0.000 1.088 25 I CA 1.449 62.740 61.300 -0.014 0.000 1.357 25 I CB -0.199 37.793 38.000 -0.013 0.000 1.051 25 I HN 0.242 nan 8.210 nan 0.000 0.409 26 K N 0.882 121.276 120.400 -0.011 0.000 2.218 26 K HA -0.254 4.066 4.320 -0.000 0.000 0.205 26 K C 2.383 178.979 176.600 -0.007 0.000 1.046 26 K CA 1.808 58.091 56.287 -0.008 0.000 0.933 26 K CB -0.222 32.274 32.500 -0.008 0.000 0.728 26 K HN 0.360 nan 8.250 nan 0.000 0.454 27 K N 1.437 121.832 120.400 -0.009 0.000 2.025 27 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 27 K C 2.027 178.622 176.600 -0.007 0.000 1.049 27 K CA 1.163 57.445 56.287 -0.008 0.000 0.933 27 K CB -0.846 31.648 32.500 -0.011 0.000 0.714 27 K HN 0.064 nan 8.250 nan 0.000 0.438 28 L N 0.311 121.529 121.223 -0.008 0.000 2.027 28 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 28 L C 3.177 180.044 176.870 -0.005 0.000 1.074 28 L CA 1.758 56.594 54.840 -0.007 0.000 0.745 28 L CB -1.184 40.870 42.059 -0.008 0.000 0.898 28 L HN 0.387 nan 8.230 nan 0.000 0.433 29 I N 0.341 120.908 120.570 -0.005 0.000 3.083 29 I HA -0.001 4.169 4.170 -0.000 0.000 0.273 29 I C 2.355 178.471 176.117 -0.002 0.000 1.297 29 I CA 1.677 62.975 61.300 -0.003 0.000 1.452 29 I CB -1.787 36.211 38.000 -0.003 0.000 1.078 29 I HN 0.323 nan 8.210 nan 0.000 0.484 30 G N 0.015 108.814 108.800 -0.003 0.000 2.464 30 G HA2 0.050 4.010 3.960 -0.000 0.000 0.217 30 G HA3 0.050 4.010 3.960 -0.000 0.000 0.217 30 G C 1.583 176.483 174.900 -0.001 0.000 1.138 30 G CA 1.318 46.417 45.100 -0.002 0.000 0.793 30 G HN 0.759 nan 8.290 nan 0.000 0.539 31 E N 1.017 121.216 120.200 -0.002 0.000 2.077 31 E HA 0.327 4.677 4.350 -0.000 0.000 0.193 31 E C 1.839 178.439 176.600 0.000 0.000 0.989 31 E CA 1.067 57.466 56.400 -0.002 0.000 0.800 31 E CB -0.736 28.962 29.700 -0.003 0.000 0.746 31 E HN 0.778 nan 8.360 nan 0.000 0.452 52 G N 1.070 109.872 108.800 0.003 0.000 2.551 52 G HA2 0.074 4.034 3.960 -0.000 0.000 0.216 52 G HA3 0.074 4.034 3.960 -0.000 0.000 0.216 52 G C 1.456 176.357 174.900 0.001 0.000 1.137 52 G CA 0.506 45.607 45.100 0.002 0.000 0.798 52 G HN 0.201 nan 8.290 nan 0.000 0.536 53 L N 1.041 122.265 121.223 0.001 0.000 2.478 53 L HA 0.234 4.574 4.340 -0.000 0.000 0.223 53 L C 3.023 179.896 176.870 0.005 0.000 1.140 53 L CA 0.960 55.799 54.840 -0.001 0.000 0.842 53 L CB -0.750 41.307 42.059 -0.002 0.000 0.953 53 L HN 0.250 nan 8.230 nan 0.000 0.452 54 I N -1.290 119.287 120.570 0.012 0.000 2.406 54 I HA -0.123 4.047 4.170 -0.000 0.000 0.249 54 I C 2.475 178.608 176.117 0.027 0.000 1.122 54 I CA 1.714 63.029 61.300 0.024 0.000 1.431 54 I CB -0.609 37.404 38.000 0.022 0.000 1.087 54 I HN 0.378 nan 8.210 nan 0.000 0.424 55 E N 0.344 120.554 120.200 0.016 0.000 2.190 55 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 55 E C 2.415 179.019 176.600 0.007 0.000 0.978 55 E CA 0.795 57.204 56.400 0.015 0.000 0.839 55 E CB -0.223 29.483 29.700 0.010 0.000 0.787 55 E HN 0.614 nan 8.360 nan 0.000 0.473 56 G N 1.081 109.880 108.800 -0.001 0.000 2.471 56 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 56 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 56 G C 1.434 176.316 174.900 -0.029 0.000 1.125 56 G CA 0.434 45.526 45.100 -0.013 0.000 0.775 56 G HN 0.228 nan 8.290 nan 0.000 0.548 57 L N 0.568 121.776 121.223 -0.025 0.000 2.131 57 L HA 0.212 4.552 4.340 -0.000 0.000 0.206 57 L C 2.670 179.497 176.870 -0.072 0.000 1.087 57 L CA 1.630 56.431 54.840 -0.065 0.000 0.767 57 L CB -0.370 41.672 42.059 -0.027 0.000 0.917 57 L HN 0.268 nan 8.230 nan 0.000 0.441 58 R N -1.354 119.152 120.500 0.010 0.000 2.237 58 R HA -0.107 4.232 4.340 -0.000 0.000 0.219 58 R C 2.000 178.306 176.300 0.010 0.000 1.080 58 R CA 1.164 57.291 56.100 0.046 0.000 0.995 58 R CB -0.117 30.220 30.300 0.063 0.000 0.875 58 R HN 0.482 nan 8.270 nan 0.000 0.462 59 Q N 0.120 119.912 119.800 -0.013 0.000 2.297 59 Q HA 0.000 4.340 4.340 -0.000 0.000 0.203 59 Q C 2.036 178.017 176.000 -0.033 0.000 0.931 59 Q CA 0.346 56.141 55.803 -0.014 0.000 0.885 59 Q CB 0.250 28.982 28.738 -0.010 0.000 0.991 59 Q HN 0.410 nan 8.270 nan 0.000 0.498 60 L N 0.344 121.530 121.223 -0.061 0.000 2.056 60 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 60 L C 2.051 178.865 176.870 -0.093 0.000 1.078 60 L CA 1.379 56.173 54.840 -0.077 0.000 0.749 60 L CB -0.406 41.590 42.059 -0.105 0.000 0.901 60 L HN 0.109 nan 8.230 nan 0.000 0.433 61 A N -0.650 122.085 122.820 -0.141 0.000 2.121 61 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 61 A C 1.986 179.557 177.584 -0.022 0.000 1.154 61 A CA 1.632 53.586 52.037 -0.138 0.000 0.679 61 A CB -0.687 18.167 19.000 -0.243 0.000 0.795 61 A HN 0.632 nan 8.150 nan 0.000 0.458 62 N N -0.775 117.920 118.700 -0.008 0.000 2.258 62 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 62 N C 1.536 177.054 175.510 0.013 0.000 1.029 62 N CA 0.855 53.916 53.050 0.017 0.000 0.857 62 N CB 0.015 38.513 38.487 0.018 0.000 1.008 62 N HN 0.481 nan 8.380 nan 0.000 0.433 63 E N 0.346 120.548 120.200 0.003 0.000 2.058 63 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 63 E C 1.903 178.512 176.600 0.016 0.000 0.997 63 E CA 1.268 57.672 56.400 0.007 0.000 0.801 63 E CB -0.596 29.103 29.700 -0.001 0.000 0.746 63 E HN 0.361 nan 8.360 nan 0.000 0.450 64 T N 0.894 115.452 114.554 0.006 0.000 2.635 64 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 64 T C 2.068 176.791 174.700 0.039 0.000 1.040 64 T CA 2.014 64.123 62.100 0.016 0.000 1.156 64 T CB -0.517 68.342 68.868 -0.015 0.000 0.863 64 T HN 0.182 nan 8.240 nan 0.000 0.430 65 T N 1.385 115.959 114.554 0.034 0.000 2.897 65 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 65 T C 2.043 176.777 174.700 0.056 0.000 1.084 65 T CA 1.193 63.324 62.100 0.052 0.000 1.123 65 T CB -0.184 68.719 68.868 0.057 0.000 0.865 65 T HN 0.476 nan 8.240 nan 0.000 0.496 66 Q N -0.390 119.437 119.800 0.046 0.000 2.163 66 Q HA 0.194 4.534 4.340 -0.000 0.000 0.198 66 Q C 2.610 178.638 176.000 0.047 0.000 0.954 66 Q CA 0.990 56.816 55.803 0.039 0.000 0.851 66 Q CB -0.069 28.682 28.738 0.023 0.000 0.928 66 Q HN 0.513 nan 8.270 nan 0.000 0.459 67 A N 0.696 123.558 122.820 0.070 0.000 2.014 67 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 67 A C 1.940 179.669 177.584 0.241 0.000 1.163 67 A CA 0.697 52.799 52.037 0.108 0.000 0.652 67 A CB -0.360 18.727 19.000 0.146 0.000 0.808 67 A HN 0.250 nan 8.150 nan 0.000 0.449 68 L N -1.092 120.252 121.223 0.201 0.000 2.217 68 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 68 L C 2.636 179.620 176.870 0.189 0.000 1.107 68 L CA 1.062 56.035 54.840 0.223 0.000 0.783 68 L CB -0.410 41.717 42.059 0.113 0.000 0.919 68 L HN 0.509 nan 8.230 nan 0.000 0.442 69 Q N -0.355 119.516 119.800 0.118 0.000 2.311 69 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 69 Q C 2.252 178.287 176.000 0.057 0.000 0.954 69 Q CA 0.770 56.622 55.803 0.082 0.000 0.885 69 Q CB 0.227 28.998 28.738 0.055 0.000 0.963 69 Q HN 0.525 nan 8.270 nan 0.000 0.471 70 L N -0.992 120.242 121.223 0.018 0.000 2.240 70 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 70 L C 1.552 178.352 176.870 -0.118 0.000 1.106 70 L CA 0.561 55.350 54.840 -0.085 0.000 0.793 70 L CB -0.073 41.876 42.059 -0.184 0.000 0.927 70 L HN 0.198 nan 8.230 nan 0.000 0.446 71 F N -0.530 119.426 119.950 0.010 0.000 2.234 71 F HA -0.141 4.386 4.527 -0.000 0.000 0.296 71 F C 2.165 177.979 175.800 0.023 0.000 1.089 71 F CA 0.870 58.877 58.000 0.012 0.000 1.343 71 F CB -0.246 38.758 39.000 0.007 0.000 1.040 71 F HN -0.061 nan 8.300 nan 0.000 0.498 72 L N 0.682 122.031 121.223 0.210 0.000 2.141 72 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 72 L C 2.665 179.596 176.870 0.103 0.000 1.094 72 L CA 1.981 56.908 54.840 0.144 0.000 0.763 72 L CB -0.857 41.273 42.059 0.117 0.000 0.908 72 L HN 0.051 nan 8.230 nan 0.000 0.437 73 R N -0.176 120.365 120.500 0.069 0.000 2.061 73 R HA 0.010 4.350 4.340 -0.000 0.000 0.230 73 R C 2.328 178.647 176.300 0.033 0.000 1.140 73 R CA 1.857 57.978 56.100 0.035 0.000 0.940 73 R CB -1.923 28.377 30.300 0.001 0.000 0.839 73 R HN 0.611 nan 8.270 nan 0.000 0.429 74 A N -0.260 122.571 122.820 0.019 0.000 1.865 74 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 74 A C 2.610 180.235 177.584 0.068 0.000 1.191 74 A CA 2.360 54.407 52.037 0.017 0.000 0.623 74 A CB -1.226 17.765 19.000 -0.014 0.000 0.826 74 A HN 0.509 nan 8.150 nan 0.000 0.444 75 T N -0.265 114.359 114.554 0.117 0.000 2.759 75 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 75 T C 2.105 176.877 174.700 0.120 0.000 1.042 75 T CA 2.479 64.658 62.100 0.132 0.000 1.140 75 T CB -0.515 68.446 68.868 0.156 0.000 0.864 75 T HN 0.847 nan 8.240 nan 0.000 0.455 76 T N -0.487 114.131 114.554 0.106 0.000 3.023 76 T HA 0.089 4.438 4.350 -0.000 0.000 0.266 76 T C 1.667 176.420 174.700 0.088 0.000 1.093 76 T CA 0.823 62.982 62.100 0.099 0.000 1.129 76 T CB -0.167 68.753 68.868 0.085 0.000 0.899 76 T HN 0.458 nan 8.240 nan 0.000 0.491 77 E N 0.842 121.085 120.200 0.071 0.000 2.107 77 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 77 E C 2.175 178.838 176.600 0.105 0.000 0.982 77 E CA 0.814 57.250 56.400 0.059 0.000 0.809 77 E CB -0.222 29.480 29.700 0.004 0.000 0.756 77 E HN 0.473 nan 8.360 nan 0.000 0.459 78 L N 0.720 122.007 121.223 0.107 0.000 2.046 78 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 78 L C 2.818 179.795 176.870 0.178 0.000 1.077 78 L CA 1.016 55.951 54.840 0.158 0.000 0.747 78 L CB -0.361 41.773 42.059 0.125 0.000 0.896 78 L HN 0.097 nan 8.230 nan 0.000 0.432 79 R N -0.342 120.241 120.500 0.138 0.000 2.070 79 R HA -0.169 4.171 4.340 -0.000 0.000 0.233 79 R C 2.226 178.589 176.300 0.105 0.000 1.137 79 R CA 2.213 58.382 56.100 0.115 0.000 0.945 79 R CB -0.435 29.932 30.300 0.111 0.000 0.845 79 R HN 0.238 nan 8.270 nan 0.000 0.430 80 T N 0.987 115.610 114.554 0.115 0.000 2.622 80 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 80 T C 1.421 176.202 174.700 0.135 0.000 1.047 80 T CA 1.754 63.917 62.100 0.106 0.000 1.159 80 T CB -0.466 68.465 68.868 0.104 0.000 0.863 80 T HN 0.275 nan 8.240 nan 0.000 0.422 81 F N 2.301 122.261 119.950 0.018 0.000 2.120 81 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 81 F C 2.646 178.455 175.800 0.014 0.000 1.095 81 F CA 1.766 59.775 58.000 0.014 0.000 1.249 81 F CB -0.606 38.403 39.000 0.015 0.000 0.995 81 F HN 0.232 nan 8.300 nan 0.000 0.480 82 S N -0.180 115.525 115.700 0.008 0.000 2.461 82 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 82 S C 2.093 176.640 174.600 -0.089 0.000 1.005 82 S CA 0.883 59.023 58.200 -0.100 0.000 0.942 82 S CB -0.853 62.355 63.200 0.014 0.000 0.776 82 S HN 0.444 nan 8.310 nan 0.000 0.514 83 I N 0.570 121.117 120.570 -0.039 0.000 2.546 83 I HA -0.009 4.161 4.170 -0.000 0.000 0.255 83 I C 1.873 177.956 176.117 -0.056 0.000 1.163 83 I CA 0.640 61.920 61.300 -0.033 0.000 1.457 83 I CB -0.362 37.635 38.000 -0.006 0.000 1.092 83 I HN 0.331 nan 8.210 nan 0.000 0.434 84 L N 0.800 121.970 121.223 -0.088 0.000 2.240 84 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 84 L C 1.884 178.663 176.870 -0.153 0.000 1.106 84 L CA 1.500 56.278 54.840 -0.104 0.000 0.793 84 L CB -1.079 40.921 42.059 -0.098 0.000 0.927 84 L HN 0.175 nan 8.230 nan 0.000 0.446 85 N N -0.830 117.733 118.700 -0.228 0.000 2.409 85 N HA -0.121 4.619 4.740 -0.000 0.000 0.179 85 N C 1.864 177.311 175.510 -0.105 0.000 1.032 85 N CA 0.410 53.333 53.050 -0.212 0.000 0.898 85 N CB -0.045 38.270 38.487 -0.286 0.000 0.971 85 N HN 0.104 nan 8.380 nan 0.000 0.441 86 R N 1.137 121.591 120.500 -0.077 0.000 2.173 86 R HA 0.155 4.495 4.340 -0.000 0.000 0.208 86 R C 1.786 178.083 176.300 -0.006 0.000 1.035 86 R CA 0.977 57.056 56.100 -0.034 0.000 1.004 86 R CB -0.073 30.210 30.300 -0.029 0.000 0.917 86 R HN 0.078 nan 8.270 nan 0.000 0.462 87 K N -0.419 119.971 120.400 -0.016 0.000 2.097 87 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 87 K C 1.709 178.334 176.600 0.042 0.000 1.050 87 K CA 1.410 57.704 56.287 0.011 0.000 0.938 87 K CB -0.151 32.342 32.500 -0.011 0.000 0.718 87 K HN 0.198 nan 8.250 nan 0.000 0.442 88 A N 0.990 123.817 122.820 0.012 0.000 1.897 88 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 88 A C 2.039 179.698 177.584 0.126 0.000 1.181 88 A CA 1.122 53.185 52.037 0.044 0.000 0.620 88 A CB -0.456 18.534 19.000 -0.017 0.000 0.821 88 A HN 0.328 nan 8.150 nan 0.000 0.443 89 I N -0.100 120.509 120.570 0.064 0.000 2.614 89 I HA -0.194 3.976 4.170 -0.000 0.000 0.258 89 I C 1.462 177.634 176.117 0.091 0.000 1.189 89 I CA 1.123 62.460 61.300 0.062 0.000 1.462 89 I CB -0.315 37.690 38.000 0.009 0.000 1.092 89 I HN 0.230 nan 8.210 nan 0.000 0.442 90 D N 0.439 120.901 120.400 0.103 0.000 2.183 90 D HA -0.157 4.483 4.640 -0.000 0.000 0.203 90 D C 1.818 178.206 176.300 0.146 0.000 0.969 90 D CA 0.977 55.040 54.000 0.105 0.000 0.842 90 D CB -0.119 40.732 40.800 0.085 0.000 0.957 90 D HN 0.244 nan 8.370 nan 0.000 0.484 91 F N 1.171 121.144 119.950 0.039 0.000 2.084 91 F HA -0.081 4.446 4.527 -0.000 0.000 0.296 91 F C 1.985 177.836 175.800 0.086 0.000 1.111 91 F CA 1.201 59.229 58.000 0.047 0.000 1.224 91 F CB -0.343 38.675 39.000 0.031 0.000 0.991 91 F HN -0.136 nan 8.300 nan 0.000 0.471 92 L N 0.100 121.425 121.223 0.169 0.000 2.131 92 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 92 L C 1.973 178.985 176.870 0.237 0.000 1.092 92 L CA 0.961 55.883 54.840 0.137 0.000 0.759 92 L CB -0.644 41.549 42.059 0.222 0.000 0.903 92 L HN 0.226 nan 8.230 nan 0.000 0.435 93 L N -0.726 120.616 121.223 0.198 0.000 2.629 93 L HA 0.003 4.343 4.340 -0.000 0.000 0.230 93 L C 2.142 179.161 176.870 0.248 0.000 1.151 93 L CA 0.026 55.060 54.840 0.323 0.000 0.924 93 L CB -0.116 42.035 42.059 0.154 0.000 1.137 93 L HN 0.302 nan 8.230 nan 0.000 0.457 94 Q N 0.837 120.678 119.800 0.068 0.000 2.167 94 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 94 Q C 2.065 178.019 176.000 -0.076 0.000 0.970 94 Q CA 1.531 57.313 55.803 -0.034 0.000 0.855 94 Q CB 0.126 28.770 28.738 -0.157 0.000 0.911 94 Q HN 0.560 nan 8.270 nan 0.000 0.438 95 R N -0.659 119.751 120.500 -0.150 0.000 3.298 95 R HA -0.017 4.323 4.340 -0.000 0.000 0.249 95 R C 0.008 175.915 176.300 -0.655 0.000 1.563 95 R CA 0.286 56.118 56.100 -0.447 0.000 1.378 95 R CB -1.044 28.841 30.300 -0.693 0.000 1.250 95 R HN 0.423 nan 8.270 nan 0.000 0.580 96 W N -1.856 119.402 121.300 -0.071 0.000 1.003 96 W HA 0.258 4.918 4.660 -0.000 0.000 0.169 96 W C 0.830 177.280 176.519 -0.114 0.000 0.697 96 W CA 0.100 57.414 57.345 -0.052 0.000 0.737 96 W CB 0.349 29.822 29.460 0.021 0.000 0.805 96 W HN 0.611 nan 8.180 nan 0.000 0.413 97 G N 1.136 109.949 108.800 0.022 0.000 2.176 97 G HA2 0.133 4.093 3.960 -0.000 0.000 0.232 97 G HA3 0.133 4.093 3.960 -0.000 0.000 0.232 97 G C 0.623 175.567 174.900 0.074 0.000 0.986 97 G CA 0.264 45.329 45.100 -0.059 0.000 0.643 97 G HN 1.057 nan 8.290 nan 0.000 0.522 98 G N -1.924 106.957 108.800 0.135 0.000 2.707 98 G HA2 0.276 4.236 3.960 -0.000 0.000 0.686 98 G HA3 0.276 4.236 3.960 -0.000 0.000 0.686 98 G C 0.943 175.932 174.900 0.149 0.000 1.315 98 G CA 0.774 45.948 45.100 0.124 0.000 0.832 98 G HN 1.731 nan 8.290 nan 0.000 0.573 99 T N -2.099 112.512 114.554 0.095 0.000 2.720 99 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 99 T C 2.368 177.101 174.700 0.054 0.000 1.037 99 T CA 2.393 64.529 62.100 0.060 0.000 1.144 99 T CB -0.623 68.265 68.868 0.034 0.000 0.864 99 T HN 1.039 nan 8.240 nan 0.000 0.444 100 c N 1.202 119.840 118.600 0.063 0.000 2.409 100 c HA -0.039 4.531 4.570 -0.000 0.000 0.288 100 c C 2.580 176.714 174.090 0.073 0.000 1.395 100 c CA 0.900 57.261 56.329 0.052 0.000 1.792 100 c CB -1.663 40.879 42.510 0.053 0.000 1.847 100 c HN 0.738 nan 8.230 nan 0.000 0.534 101 H N 0.211 119.295 119.070 0.023 0.000 2.370 101 H HA 0.081 4.637 4.556 -0.000 0.000 0.304 101 H C 1.957 177.295 175.328 0.017 0.000 1.055 101 H CA 1.301 57.366 56.048 0.029 0.000 1.373 101 H CB -0.057 29.738 29.762 0.055 0.000 1.423 101 H HN 0.196 nan 8.280 nan 0.000 0.533 102 I N 0.391 120.910 120.570 -0.085 0.000 2.617 102 I HA -0.112 4.058 4.170 -0.000 0.000 0.256 102 I C 1.892 177.925 176.117 -0.140 0.000 1.167 102 I CA 0.875 62.078 61.300 -0.161 0.000 1.469 102 I CB -0.734 37.214 38.000 -0.087 0.000 1.098 102 I HN 0.348 nan 8.210 nan 0.000 0.436 103 L N -0.462 120.710 121.223 -0.085 0.000 2.408 103 L HA 0.337 4.677 4.340 -0.000 0.000 0.215 103 L C 1.290 178.124 176.870 -0.060 0.000 1.081 103 L CA 0.539 55.340 54.840 -0.066 0.000 0.840 103 L CB -0.156 41.880 42.059 -0.039 0.000 1.002 103 L HN 0.419 nan 8.230 nan 0.000 0.468 104 G N 0.315 109.080 108.800 -0.058 0.000 2.512 104 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.210 104 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.210 104 G C -2.356 172.534 174.900 -0.016 0.000 1.295 104 G CA -0.312 44.764 45.100 -0.041 0.000 0.934 104 G HN -0.028 nan 8.290 nan 0.000 0.554 105 P HA 0.124 nan 4.420 nan 0.000 0.226 105 P C 1.020 178.318 177.300 -0.004 0.000 1.153 105 P CA 1.261 64.360 63.100 -0.002 0.000 0.777 105 P CB 0.035 31.736 31.700 0.001 0.000 0.794 106 D N -0.701 119.693 120.400 -0.009 0.000 2.351 106 D HA -0.124 4.516 4.640 -0.000 0.000 0.216 106 D C 1.590 177.883 176.300 -0.011 0.000 0.968 106 D CA 0.871 54.865 54.000 -0.010 0.000 0.899 106 D CB -0.584 40.208 40.800 -0.014 0.000 0.907 106 D HN 0.316 nan 8.370 nan 0.000 0.514 107 c N -0.167 118.428 118.600 -0.008 0.000 2.430 107 c HA 0.108 4.678 4.570 -0.000 0.000 0.288 107 c C 2.557 176.644 174.090 -0.005 0.000 1.448 107 c CA 0.661 56.988 56.329 -0.005 0.000 1.784 107 c CB -1.548 40.966 42.510 0.005 0.000 1.776 107 c HN 0.298 nan 8.230 nan 0.000 0.547 108 R N 0.184 120.680 120.500 -0.006 0.000 2.210 108 R HA 0.490 4.830 4.340 -0.000 0.000 0.203 108 R C 0.765 177.051 176.300 -0.024 0.000 1.010 108 R CA 0.539 56.633 56.100 -0.009 0.000 1.008 108 R CB -0.837 29.461 30.300 -0.002 0.000 0.923 108 R HN 0.698 nan 8.270 nan 0.000 0.469 109 I N 1.798 122.353 120.570 -0.024 0.000 2.668 109 I HA 0.084 4.254 4.170 -0.000 0.000 0.285 109 I C 0.411 176.491 176.117 -0.061 0.000 1.168 109 I CA 0.724 62.000 61.300 -0.040 0.000 1.424 109 I CB 0.923 38.910 38.000 -0.022 0.000 1.377 109 I HN 0.451 nan 8.210 nan 0.000 0.560 110 E N 7.405 127.536 120.200 -0.115 0.000 2.356 110 E HA 0.488 4.838 4.350 -0.000 0.000 0.275 110 E C -2.506 173.975 176.600 -0.198 0.000 0.904 110 E CA -2.091 54.236 56.400 -0.122 0.000 0.757 110 E CB 1.759 31.393 29.700 -0.110 0.000 1.232 110 E HN 0.255 nan 8.360 nan 0.000 0.442 111 P HA 0.137 nan 4.420 nan 0.000 0.271 111 P C -1.130 176.104 177.300 -0.111 0.000 1.226 111 P CA 0.191 63.262 63.100 -0.049 0.000 0.765 111 P CB 0.329 32.050 31.700 0.035 0.000 0.835 112 H N 0.353 119.415 119.070 -0.013 0.000 2.660 112 H HA 0.166 4.722 4.556 -0.000 0.000 0.374 112 H C 0.208 175.319 175.328 -0.363 0.000 1.291 112 H CA 0.108 55.972 56.048 -0.305 0.000 1.437 112 H CB 0.486 29.819 29.762 -0.715 0.000 1.509 112 H HN 0.352 nan 8.280 nan 0.000 0.614 113 D N 1.121 121.352 120.400 -0.283 0.000 2.485 113 D HA 0.063 4.703 4.640 -0.000 0.000 0.229 113 D C -0.653 175.497 176.300 -0.250 0.000 1.101 113 D CA -0.519 53.379 54.000 -0.171 0.000 0.906 113 D CB -0.120 40.630 40.800 -0.083 0.000 1.019 113 D HN 0.461 nan 8.370 nan 0.000 0.516 114 W N 2.471 123.813 121.300 0.070 0.000 3.405 114 W HA 0.090 4.750 4.660 -0.000 0.000 0.300 114 W C 1.902 178.444 176.519 0.038 0.000 1.286 114 W CA -0.323 57.049 57.345 0.045 0.000 1.762 114 W CB -0.025 29.461 29.460 0.044 0.000 1.087 114 W HN 0.251 nan 8.180 nan 0.000 0.703 115 T N 0.920 115.576 114.554 0.170 0.000 2.635 115 T HA -0.306 4.044 4.350 -0.000 0.000 0.267 115 T C 2.396 177.160 174.700 0.107 0.000 1.040 115 T CA 2.878 65.054 62.100 0.127 0.000 1.156 115 T CB -0.350 68.566 68.868 0.079 0.000 0.863 115 T HN 0.330 nan 8.240 nan 0.000 0.430 116 K N 1.672 122.118 120.400 0.077 0.000 2.026 116 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 116 K C 2.041 178.693 176.600 0.087 0.000 1.048 116 K CA 1.946 58.270 56.287 0.063 0.000 0.929 116 K CB -1.328 31.191 32.500 0.033 0.000 0.713 116 K HN 0.500 nan 8.250 nan 0.000 0.439 117 N N 0.626 119.404 118.700 0.129 0.000 2.043 117 N HA -0.076 4.664 4.740 -0.000 0.000 0.193 117 N C 1.778 177.368 175.510 0.133 0.000 1.037 117 N CA 1.852 54.997 53.050 0.158 0.000 0.851 117 N CB -0.281 38.380 38.487 0.290 0.000 1.027 117 N HN 0.469 nan 8.380 nan 0.000 0.422 118 I N -0.171 120.492 120.570 0.155 0.000 2.286 118 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 118 I C 2.002 178.171 176.117 0.087 0.000 1.115 118 I CA 1.017 62.382 61.300 0.108 0.000 1.392 118 I CB -0.438 37.634 38.000 0.121 0.000 1.065 118 I HN 0.185 nan 8.210 nan 0.000 0.418 119 T N 0.237 114.844 114.554 0.088 0.000 2.737 119 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 119 T C 1.452 176.188 174.700 0.061 0.000 1.038 119 T CA 1.695 63.837 62.100 0.070 0.000 1.144 119 T CB -0.226 68.680 68.868 0.062 0.000 0.866 119 T HN 0.284 nan 8.240 nan 0.000 0.434 120 D N 0.533 120.968 120.400 0.058 0.000 2.149 120 D HA -0.061 4.579 4.640 -0.000 0.000 0.198 120 D C 2.182 178.511 176.300 0.049 0.000 0.990 120 D CA 1.018 55.046 54.000 0.046 0.000 0.839 120 D CB -0.136 40.688 40.800 0.041 0.000 0.948 120 D HN 0.137 nan 8.370 nan 0.000 0.460 121 K N 0.299 120.733 120.400 0.056 0.000 2.103 121 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 121 K C 1.905 178.546 176.600 0.068 0.000 1.052 121 K CA 0.461 56.782 56.287 0.057 0.000 0.945 121 K CB -0.276 32.252 32.500 0.048 0.000 0.722 121 K HN 0.175 nan 8.250 nan 0.000 0.443 122 I N 0.695 121.306 120.570 0.067 0.000 2.493 122 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 122 I C 0.973 177.138 176.117 0.081 0.000 1.160 122 I CA 1.060 62.405 61.300 0.074 0.000 1.445 122 I CB -0.169 37.873 38.000 0.070 0.000 1.086 122 I HN 0.119 nan 8.210 nan 0.000 0.433 123 D N 0.121 120.565 120.400 0.073 0.000 2.249 123 D HA -0.142 4.498 4.640 -0.000 0.000 0.205 123 D C 2.066 178.425 176.300 0.098 0.000 0.962 123 D CA 0.736 54.781 54.000 0.076 0.000 0.860 123 D CB 0.062 40.893 40.800 0.052 0.000 0.955 123 D HN 0.302 nan 8.370 nan 0.000 0.505 124 Q N 0.160 120.014 119.800 0.090 0.000 2.020 124 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 124 Q C 2.189 178.282 176.000 0.155 0.000 0.974 124 Q CA 0.889 56.755 55.803 0.104 0.000 0.829 124 Q CB -0.023 28.762 28.738 0.077 0.000 0.894 124 Q HN 0.219 nan 8.270 nan 0.000 0.433 125 I N 0.361 121.035 120.570 0.174 0.000 2.315 125 I HA -0.322 3.848 4.170 -0.000 0.000 0.251 125 I C 1.990 178.266 176.117 0.264 0.000 1.125 125 I CA 1.053 62.517 61.300 0.274 0.000 1.392 125 I CB -0.205 37.912 38.000 0.195 0.000 1.065 125 I HN 0.324 nan 8.210 nan 0.000 0.424 126 I N -0.291 120.381 120.570 0.170 0.000 2.141 126 I HA -0.322 3.848 4.170 -0.000 0.000 0.236 126 I C 2.761 178.938 176.117 0.100 0.000 1.071 126 I CA 1.370 62.750 61.300 0.134 0.000 1.345 126 I CB -0.724 37.339 38.000 0.104 0.000 1.066 126 I HN 0.331 nan 8.210 nan 0.000 0.406 127 H N 1.236 120.322 119.070 0.026 0.000 2.319 127 H HA -0.238 4.318 4.556 -0.000 0.000 0.297 127 H C 1.589 176.875 175.328 -0.069 0.000 1.097 127 H CA 2.404 58.445 56.048 -0.013 0.000 1.285 127 H CB -0.183 29.568 29.762 -0.018 0.000 1.368 127 H HN 0.287 nan 8.280 nan 0.000 0.495 128 D N -0.735 119.589 120.400 -0.127 0.000 2.144 128 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 128 D C 1.726 177.642 176.300 -0.640 0.000 0.984 128 D CA 1.295 55.042 54.000 -0.421 0.000 0.834 128 D CB -0.208 40.324 40.800 -0.446 0.000 0.955 128 D HN 0.388 nan 8.370 nan 0.000 0.465 129 F N -1.249 118.672 119.950 -0.049 0.000 2.577 129 F HA 0.123 4.650 4.527 -0.000 0.000 0.276 129 F C 1.977 177.751 175.800 -0.044 0.000 1.032 129 F CA 0.010 57.985 58.000 -0.041 0.000 1.297 129 F CB -0.305 38.687 39.000 -0.015 0.000 1.061 129 F HN -0.153 nan 8.300 nan 0.000 0.680 130 V N -1.398 118.605 119.914 0.150 0.000 2.436 130 V HA 0.039 4.159 4.120 -0.000 0.000 0.240 130 V C 1.572 177.679 176.094 0.021 0.000 1.040 130 V CA 2.117 64.464 62.300 0.079 0.000 1.052 130 V CB 0.049 31.917 31.823 0.077 0.000 0.707 130 V HN 0.249 nan 8.190 nan 0.000 0.469 131 D N 0.502 120.904 120.400 0.003 0.000 2.733 131 D HA 0.220 4.860 4.640 -0.000 0.000 0.262 131 D C 1.055 177.322 176.300 -0.055 0.000 1.497 131 D CA 1.663 55.657 54.000 -0.010 0.000 1.101 131 D CB 0.516 41.329 40.800 0.023 0.000 1.014 131 D HN 0.831 nan 8.370 nan 0.000 0.319 132 K N 0.000 120.370 120.400 -0.050 0.000 2.780 132 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 132 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 132 K CB 0.000 32.301 32.500 -0.332 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543