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 1g8e_1_B DATA FIRST_RESID 3 DATA SEQUENCE TSELLKHIYD INLSYLLLAQ RLIVQDKASA MFRLGINEEM ATTLAALTLP DATA SEQUENCE QMVKLAETNQ LVCHFRFDSH QTITQLTQDS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.654 174.700 -0.077 0.000 1.109 3 T CA 0.000 62.071 62.100 -0.049 0.000 1.349 3 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 4 S N 1.106 116.756 115.700 -0.084 0.000 2.520 4 S HA -0.118 4.347 4.470 -0.008 0.000 0.249 4 S C 1.947 176.416 174.600 -0.218 0.000 0.983 4 S CA 1.022 59.146 58.200 -0.126 0.000 0.958 4 S CB 0.023 63.173 63.200 -0.084 0.000 0.750 4 S HN 0.487 nan 8.310 nan 0.000 0.527 5 E N 1.466 121.573 120.200 -0.155 0.000 2.408 5 E HA 0.058 4.403 4.350 -0.008 0.000 0.289 5 E C 2.010 178.442 176.600 -0.280 0.000 0.770 5 E CA 0.423 56.737 56.400 -0.144 0.000 1.717 5 E CB -0.703 28.986 29.700 -0.019 0.000 1.271 5 E HN 0.277 nan 8.360 nan 0.000 0.567 6 L N 0.745 121.935 121.223 -0.055 0.000 1.955 6 L HA -0.237 4.098 4.340 -0.008 0.000 0.213 6 L C 2.591 179.438 176.870 -0.038 0.000 1.072 6 L CA 0.959 55.812 54.840 0.023 0.000 0.755 6 L CB -0.563 41.527 42.059 0.051 0.000 0.888 6 L HN 0.325 nan 8.230 nan 0.000 0.432 7 L N 0.124 121.322 121.223 -0.041 0.000 2.054 7 L HA -0.316 4.019 4.340 -0.008 0.000 0.220 7 L C 2.612 179.478 176.870 -0.008 0.000 1.081 7 L CA 1.994 56.824 54.840 -0.017 0.000 0.780 7 L CB -1.442 40.598 42.059 -0.033 0.000 0.893 7 L HN 0.349 nan 8.230 nan 0.000 0.438 8 K N -0.578 119.754 120.400 -0.113 0.000 2.026 8 K HA -0.175 4.140 4.320 -0.008 0.000 0.208 8 K C 2.162 178.787 176.600 0.042 0.000 1.048 8 K CA 1.453 57.693 56.287 -0.079 0.000 0.929 8 K CB -0.289 32.083 32.500 -0.212 0.000 0.713 8 K HN 0.388 nan 8.250 nan 0.000 0.439 9 H N 0.181 119.304 119.070 0.089 0.000 2.357 9 H HA -0.012 4.540 4.556 -0.006 0.000 0.301 9 H C 2.212 177.586 175.328 0.076 0.000 1.082 9 H CA 1.687 57.779 56.048 0.074 0.000 1.342 9 H CB -0.321 29.470 29.762 0.047 0.000 1.389 9 H HN 0.203 nan 8.280 nan 0.000 0.511 10 I N 0.053 120.736 120.570 0.187 0.000 2.252 10 I HA -0.304 3.861 4.170 -0.008 0.000 0.245 10 I C 2.497 178.694 176.117 0.133 0.000 1.102 10 I CA 1.273 62.653 61.300 0.133 0.000 1.385 10 I CB -0.413 37.649 38.000 0.104 0.000 1.064 10 I HN 0.107 nan 8.210 nan 0.000 0.414 11 Y N 2.113 122.437 120.300 0.040 0.000 2.165 11 Y HA -0.314 4.235 4.550 -0.001 0.000 0.286 11 Y C 2.132 178.062 175.900 0.049 0.000 1.155 11 Y CA 1.836 59.956 58.100 0.033 0.000 1.164 11 Y CB -0.378 38.092 38.460 0.016 0.000 0.978 11 Y HN 0.173 nan 8.280 nan 0.000 0.513 12 D N 0.359 120.778 120.400 0.031 0.000 2.117 12 D HA -0.206 4.429 4.640 -0.008 0.000 0.197 12 D C 2.262 178.527 176.300 -0.058 0.000 0.987 12 D CA 1.733 55.706 54.000 -0.047 0.000 0.829 12 D CB -0.413 40.455 40.800 0.115 0.000 0.961 12 D HN 0.555 nan 8.370 nan 0.000 0.460 13 I N 0.274 120.850 120.570 0.010 0.000 2.500 13 I HA -0.180 3.985 4.170 -0.008 0.000 0.252 13 I C 1.632 177.761 176.117 0.020 0.000 1.142 13 I CA 0.870 62.187 61.300 0.028 0.000 1.451 13 I CB 0.051 38.083 38.000 0.054 0.000 1.093 13 I HN -0.054 nan 8.210 nan 0.000 0.430 14 N N 0.315 118.998 118.700 -0.027 0.000 2.142 14 N HA -0.209 4.527 4.740 -0.008 0.000 0.186 14 N C 1.788 177.270 175.510 -0.046 0.000 1.023 14 N CA 1.067 54.101 53.050 -0.028 0.000 0.852 14 N CB -0.021 38.438 38.487 -0.046 0.000 0.998 14 N HN 0.216 nan 8.380 nan 0.000 0.424 15 L N 1.034 122.130 121.223 -0.212 0.000 2.056 15 L HA -0.061 4.274 4.340 -0.008 0.000 0.207 15 L C 2.105 178.920 176.870 -0.093 0.000 1.078 15 L CA 1.585 56.286 54.840 -0.232 0.000 0.749 15 L CB -0.573 41.206 42.059 -0.468 0.000 0.901 15 L HN -0.008 nan 8.230 nan 0.000 0.433 16 S N -1.434 114.231 115.700 -0.059 0.000 2.370 16 S HA -0.262 4.203 4.470 -0.008 0.000 0.226 16 S C 1.854 176.459 174.600 0.008 0.000 1.033 16 S CA 1.654 59.844 58.200 -0.016 0.000 1.011 16 S CB -0.697 62.508 63.200 0.008 0.000 0.852 16 S HN 0.627 nan 8.310 nan 0.000 0.457 17 Y N 2.198 122.466 120.300 -0.054 0.000 2.114 17 Y HA -0.141 4.403 4.550 -0.009 0.000 0.284 17 Y C 1.950 177.822 175.900 -0.045 0.000 1.143 17 Y CA 1.427 59.502 58.100 -0.042 0.000 1.135 17 Y CB -0.444 37.993 38.460 -0.038 0.000 0.980 17 Y HN 0.131 nan 8.280 nan 0.000 0.499 18 L N -0.530 120.739 121.223 0.078 0.000 2.012 18 L HA -0.277 4.058 4.340 -0.008 0.000 0.210 18 L C 2.495 179.317 176.870 -0.080 0.000 1.073 18 L CA 1.502 56.345 54.840 0.005 0.000 0.748 18 L CB -0.786 41.297 42.059 0.040 0.000 0.891 18 L HN 0.295 nan 8.230 nan 0.000 0.431 19 L N -0.859 120.323 121.223 -0.069 0.000 2.017 19 L HA -0.250 4.085 4.340 -0.008 0.000 0.208 19 L C 2.562 179.376 176.870 -0.092 0.000 1.073 19 L CA 0.905 55.705 54.840 -0.066 0.000 0.745 19 L CB -0.502 41.527 42.059 -0.050 0.000 0.894 19 L HN 0.243 nan 8.230 nan 0.000 0.432 20 L N 0.038 121.187 121.223 -0.124 0.000 2.046 20 L HA -0.142 4.193 4.340 -0.008 0.000 0.208 20 L C 2.618 179.374 176.870 -0.190 0.000 1.077 20 L CA 1.993 56.747 54.840 -0.143 0.000 0.747 20 L CB -0.792 41.173 42.059 -0.156 0.000 0.896 20 L HN 0.161 nan 8.230 nan 0.000 0.432 21 A N -1.060 121.581 122.820 -0.299 0.000 1.883 21 A HA -0.315 4.000 4.320 -0.008 0.000 0.217 21 A C 2.329 179.821 177.584 -0.153 0.000 1.186 21 A CA 1.997 53.855 52.037 -0.298 0.000 0.624 21 A CB -0.773 17.984 19.000 -0.404 0.000 0.822 21 A HN 0.644 nan 8.150 nan 0.000 0.444 22 Q N -1.089 118.641 119.800 -0.116 0.000 2.061 22 Q HA -0.217 4.119 4.340 -0.008 0.000 0.204 22 Q C 2.346 178.312 176.000 -0.057 0.000 0.984 22 Q CA 1.457 57.219 55.803 -0.068 0.000 0.846 22 Q CB -0.087 28.621 28.738 -0.051 0.000 0.902 22 Q HN 0.458 nan 8.270 nan 0.000 0.421 23 R N 0.179 120.643 120.500 -0.061 0.000 2.091 23 R HA -0.116 4.220 4.340 -0.008 0.000 0.238 23 R C 2.314 178.588 176.300 -0.043 0.000 1.136 23 R CA 1.042 57.114 56.100 -0.046 0.000 0.959 23 R CB -0.790 29.482 30.300 -0.045 0.000 0.856 23 R HN 0.384 nan 8.270 nan 0.000 0.437 24 L N 0.046 121.234 121.223 -0.059 0.000 2.056 24 L HA -0.121 4.214 4.340 -0.008 0.000 0.207 24 L C 2.420 179.270 176.870 -0.033 0.000 1.078 24 L CA 1.094 55.906 54.840 -0.046 0.000 0.749 24 L CB -0.409 41.611 42.059 -0.066 0.000 0.901 24 L HN 0.083 nan 8.230 nan 0.000 0.433 25 I N -0.987 119.558 120.570 -0.040 0.000 2.226 25 I HA -0.243 3.922 4.170 -0.008 0.000 0.245 25 I C 2.428 178.534 176.117 -0.018 0.000 1.100 25 I CA 0.911 62.195 61.300 -0.026 0.000 1.374 25 I CB -0.260 37.722 38.000 -0.030 0.000 1.057 25 I HN 0.003 nan 8.210 nan 0.000 0.413 26 V N 0.204 120.106 119.914 -0.021 0.000 2.343 26 V HA -0.307 3.809 4.120 -0.008 0.000 0.247 26 V C 2.434 178.521 176.094 -0.012 0.000 1.051 26 V CA 1.864 64.154 62.300 -0.016 0.000 1.036 26 V CB -0.602 31.211 31.823 -0.017 0.000 0.654 26 V HN 0.466 nan 8.190 nan 0.000 0.451 27 Q N -0.903 118.889 119.800 -0.014 0.000 2.083 27 Q HA -0.122 4.213 4.340 -0.008 0.000 0.198 27 Q C 0.509 176.505 176.000 -0.007 0.000 0.969 27 Q CA 1.439 57.236 55.803 -0.010 0.000 0.838 27 Q CB 0.384 29.116 28.738 -0.011 0.000 0.900 27 Q HN 0.587 nan 8.270 nan 0.000 0.436 28 D N -0.926 119.472 120.400 -0.005 0.000 2.445 28 D HA 0.055 4.691 4.640 -0.008 0.000 0.236 28 D C -0.165 176.138 176.300 0.005 0.000 1.315 28 D CA -0.084 53.916 54.000 -0.000 0.000 0.924 28 D CB 0.447 41.249 40.800 0.002 0.000 1.447 28 D HN 0.002 nan 8.370 nan 0.000 0.532 29 K N 1.837 122.238 120.400 0.002 0.000 2.044 29 K HA -0.215 4.100 4.320 -0.008 0.000 0.210 29 K C 1.720 178.331 176.600 0.019 0.000 1.049 29 K CA 1.820 58.110 56.287 0.006 0.000 0.927 29 K CB 0.059 32.560 32.500 0.002 0.000 0.713 29 K HN 0.330 nan 8.250 nan 0.000 0.443 30 A N 0.557 123.387 122.820 0.017 0.000 1.859 30 A HA -0.224 4.092 4.320 -0.008 0.000 0.217 30 A C 2.261 179.881 177.584 0.059 0.000 1.198 30 A CA 2.416 54.468 52.037 0.025 0.000 0.629 30 A CB -1.206 17.794 19.000 0.001 0.000 0.830 30 A HN 0.485 nan 8.150 nan 0.000 0.446 31 S N -0.813 114.918 115.700 0.051 0.000 2.382 31 S HA -0.037 4.428 4.470 -0.008 0.000 0.228 31 S C 2.144 176.844 174.600 0.167 0.000 1.027 31 S CA 1.573 59.836 58.200 0.106 0.000 0.991 31 S CB -0.486 62.747 63.200 0.056 0.000 0.823 31 S HN 0.831 nan 8.310 nan 0.000 0.469 32 A N 1.111 123.979 122.820 0.080 0.000 1.898 32 A HA 0.008 4.324 4.320 -0.008 0.000 0.216 32 A C 2.206 179.812 177.584 0.037 0.000 1.181 32 A CA 1.539 53.599 52.037 0.038 0.000 0.620 32 A CB -0.629 18.370 19.000 -0.001 0.000 0.819 32 A HN 0.605 nan 8.150 nan 0.000 0.442 33 M N -1.871 117.763 119.600 0.057 0.000 2.213 33 M HA -0.083 4.392 4.480 -0.008 0.000 0.263 33 M C 2.027 178.375 176.300 0.079 0.000 1.062 33 M CA 1.783 57.113 55.300 0.050 0.000 1.105 33 M CB -0.348 32.283 32.600 0.052 0.000 1.385 33 M HN 0.637 nan 8.290 nan 0.000 0.417 34 F N 0.782 120.717 119.950 -0.025 0.000 2.098 34 F HA -0.105 4.417 4.527 -0.008 0.000 0.294 34 F C 2.310 178.091 175.800 -0.032 0.000 1.107 34 F CA 1.461 59.445 58.000 -0.026 0.000 1.234 34 F CB -0.159 38.828 39.000 -0.022 0.000 1.002 34 F HN -0.135 nan 8.300 nan 0.000 0.472 35 R N -0.184 120.200 120.500 -0.194 0.000 2.152 35 R HA -0.103 4.233 4.340 -0.008 0.000 0.232 35 R C 1.663 177.822 176.300 -0.235 0.000 1.117 35 R CA 1.047 56.969 56.100 -0.297 0.000 0.981 35 R CB -0.318 29.963 30.300 -0.031 0.000 0.870 35 R HN 0.305 nan 8.270 nan 0.000 0.451 36 L N -1.081 120.054 121.223 -0.146 0.000 2.513 36 L HA 0.246 4.582 4.340 -0.008 0.000 0.222 36 L C 1.049 177.873 176.870 -0.077 0.000 1.096 36 L CA 1.069 55.861 54.840 -0.080 0.000 0.857 36 L CB -0.285 41.741 42.059 -0.055 0.000 1.026 36 L HN 0.406 nan 8.230 nan 0.000 0.469 37 G N 1.236 109.960 108.800 -0.126 0.000 2.272 37 G HA2 -0.264 3.692 3.960 -0.008 0.000 0.280 37 G HA3 -0.264 3.692 3.960 -0.008 0.000 0.280 37 G C 0.319 175.190 174.900 -0.047 0.000 1.067 37 G CA 0.738 45.773 45.100 -0.109 0.000 0.902 37 G HN 0.468 nan 8.290 nan 0.000 0.500 38 I N -2.940 117.617 120.570 -0.022 0.000 3.023 38 I HA 0.837 5.002 4.170 -0.008 0.000 0.312 38 I C 0.187 176.305 176.117 0.002 0.000 1.056 38 I CA -1.413 59.884 61.300 -0.005 0.000 1.033 38 I CB 1.698 39.702 38.000 0.007 0.000 1.233 38 I HN 0.161 nan 8.210 nan 0.000 0.462 39 N N 0.653 119.355 118.700 0.003 0.000 2.448 39 N HA 0.177 4.912 4.740 -0.008 0.000 0.274 39 N C 0.412 175.926 175.510 0.007 0.000 1.239 39 N CA -0.450 52.604 53.050 0.006 0.000 0.982 39 N CB 0.436 38.925 38.487 0.003 0.000 1.199 39 N HN 0.693 nan 8.380 nan 0.000 0.576 40 E N -0.370 119.834 120.200 0.007 0.000 2.106 40 E HA -0.163 4.183 4.350 -0.008 0.000 0.192 40 E C 0.967 177.569 176.600 0.003 0.000 0.984 40 E CA 1.201 57.604 56.400 0.006 0.000 0.806 40 E CB -0.026 29.677 29.700 0.005 0.000 0.750 40 E HN 0.645 nan 8.360 nan 0.000 0.458 41 E N 0.131 120.332 120.200 0.002 0.000 2.150 41 E HA -0.163 4.182 4.350 -0.008 0.000 0.193 41 E C 1.747 178.348 176.600 0.001 0.000 0.985 41 E CA 0.902 57.303 56.400 0.001 0.000 0.814 41 E CB -0.136 29.565 29.700 0.001 0.000 0.752 41 E HN 0.091 nan 8.360 nan 0.000 0.466 42 M N 0.568 120.169 119.600 0.002 0.000 2.156 42 M HA 0.111 4.587 4.480 -0.008 0.000 0.264 42 M C 2.001 178.302 176.300 0.003 0.000 1.067 42 M CA 1.399 56.702 55.300 0.004 0.000 1.131 42 M CB -0.524 32.079 32.600 0.005 0.000 1.368 42 M HN 0.094 nan 8.290 nan 0.000 0.416 43 A N -0.994 121.826 122.820 0.001 0.000 1.883 43 A HA -0.190 4.126 4.320 -0.008 0.000 0.217 43 A C 2.207 179.788 177.584 -0.005 0.000 1.186 43 A CA 2.497 54.531 52.037 -0.004 0.000 0.624 43 A CB -1.487 17.512 19.000 -0.002 0.000 0.822 43 A HN 0.552 nan 8.150 nan 0.000 0.444 44 T N -0.275 114.278 114.554 -0.002 0.000 2.833 44 T HA -0.092 4.253 4.350 -0.008 0.000 0.269 44 T C 1.917 176.616 174.700 -0.002 0.000 1.054 44 T CA 1.832 63.931 62.100 -0.002 0.000 1.135 44 T CB -0.433 68.434 68.868 -0.001 0.000 0.869 44 T HN 0.603 nan 8.240 nan 0.000 0.466 45 T N 2.293 116.847 114.554 -0.000 0.000 2.857 45 T HA 0.134 4.480 4.350 -0.008 0.000 0.266 45 T C 1.976 176.677 174.700 0.001 0.000 1.048 45 T CA 0.668 62.769 62.100 0.001 0.000 1.139 45 T CB -0.282 68.588 68.868 0.003 0.000 0.874 45 T HN 0.269 nan 8.240 nan 0.000 0.455 46 L N 0.919 122.142 121.223 -0.000 0.000 2.027 46 L HA 0.005 4.340 4.340 -0.008 0.000 0.206 46 L C 3.105 179.969 176.870 -0.011 0.000 1.074 46 L CA 1.179 56.017 54.840 -0.004 0.000 0.745 46 L CB -0.777 41.276 42.059 -0.009 0.000 0.898 46 L HN 0.232 nan 8.230 nan 0.000 0.433 47 A N 0.060 122.872 122.820 -0.013 0.000 2.076 47 A HA -0.109 4.206 4.320 -0.008 0.000 0.220 47 A C 2.336 179.914 177.584 -0.009 0.000 1.160 47 A CA 1.710 53.739 52.037 -0.014 0.000 0.653 47 A CB -0.479 18.513 19.000 -0.013 0.000 0.801 47 A HN 0.429 nan 8.150 nan 0.000 0.455 48 A N -0.842 121.975 122.820 -0.005 0.000 2.195 48 A HA 0.444 4.760 4.320 -0.008 0.000 0.210 48 A C 0.840 178.424 177.584 -0.000 0.000 1.165 48 A CA -0.318 51.718 52.037 -0.002 0.000 0.806 48 A CB -0.295 18.704 19.000 -0.001 0.000 0.847 48 A HN 0.415 nan 8.150 nan 0.000 0.482 49 L N 1.861 123.084 121.223 0.000 0.000 2.490 49 L HA 0.146 4.482 4.340 -0.008 0.000 0.274 49 L C 1.202 178.074 176.870 0.004 0.000 1.201 49 L CA -0.044 54.798 54.840 0.004 0.000 0.869 49 L CB 0.363 42.425 42.059 0.006 0.000 1.123 49 L HN 0.419 nan 8.230 nan 0.000 0.484 50 T N -0.347 114.212 114.554 0.008 0.000 2.862 50 T HA 0.241 4.586 4.350 -0.008 0.000 0.276 50 T C 0.864 175.572 174.700 0.013 0.000 0.974 50 T CA -0.828 61.278 62.100 0.009 0.000 0.966 50 T CB 1.288 70.162 68.868 0.011 0.000 1.072 50 T HN 0.463 nan 8.240 nan 0.000 0.538 51 L N 1.750 122.982 121.223 0.015 0.000 1.970 51 L HA 0.107 4.443 4.340 -0.008 0.000 0.212 51 L C -0.636 176.255 176.870 0.035 0.000 1.071 51 L CA 1.837 56.691 54.840 0.022 0.000 0.751 51 L CB -1.517 40.556 42.059 0.024 0.000 0.889 51 L HN 0.587 nan 8.230 nan 0.000 0.432 52 P HA -0.226 nan 4.420 nan 0.000 0.217 52 P C 1.338 178.663 177.300 0.042 0.000 1.148 52 P CA 1.663 64.788 63.100 0.041 0.000 0.828 52 P CB -0.072 31.645 31.700 0.030 0.000 0.783 53 Q N -0.988 118.831 119.800 0.031 0.000 2.083 53 Q HA -0.018 4.318 4.340 -0.008 0.000 0.198 53 Q C 2.518 178.539 176.000 0.035 0.000 0.969 53 Q CA 1.230 57.050 55.803 0.029 0.000 0.838 53 Q CB -0.402 28.348 28.738 0.020 0.000 0.900 53 Q HN 0.256 nan 8.270 nan 0.000 0.436 54 M N -0.101 119.518 119.600 0.031 0.000 2.159 54 M HA -0.172 4.304 4.480 -0.008 0.000 0.263 54 M C 2.192 178.520 176.300 0.045 0.000 1.063 54 M CA 1.094 56.409 55.300 0.026 0.000 1.110 54 M CB -0.112 32.493 32.600 0.009 0.000 1.374 54 M HN 0.082 nan 8.290 nan 0.000 0.411 55 V N 0.344 120.305 119.914 0.078 0.000 2.343 55 V HA -0.287 3.829 4.120 -0.008 0.000 0.247 55 V C 2.237 178.431 176.094 0.167 0.000 1.051 55 V CA 1.799 64.200 62.300 0.169 0.000 1.036 55 V CB -0.711 31.216 31.823 0.173 0.000 0.654 55 V HN 0.464 nan 8.190 nan 0.000 0.451 56 K N -0.408 120.049 120.400 0.095 0.000 2.209 56 K HA -0.095 4.220 4.320 -0.008 0.000 0.204 56 K C 1.999 178.640 176.600 0.069 0.000 1.048 56 K CA 1.181 57.511 56.287 0.072 0.000 0.940 56 K CB -0.069 32.458 32.500 0.045 0.000 0.729 56 K HN 0.410 nan 8.250 nan 0.000 0.451 57 L N -0.540 120.721 121.223 0.064 0.000 2.162 57 L HA 0.015 4.350 4.340 -0.008 0.000 0.205 57 L C 2.390 179.296 176.870 0.060 0.000 1.086 57 L CA 0.737 55.606 54.840 0.048 0.000 0.778 57 L CB -0.249 41.830 42.059 0.033 0.000 0.928 57 L HN 0.176 nan 8.230 nan 0.000 0.446 58 A N 0.403 123.270 122.820 0.079 0.000 1.970 58 A HA -0.128 4.187 4.320 -0.008 0.000 0.216 58 A C 1.368 179.111 177.584 0.265 0.000 1.170 58 A CA 0.488 52.566 52.037 0.069 0.000 0.645 58 A CB -0.433 18.471 19.000 -0.161 0.000 0.816 58 A HN 0.539 nan 8.150 nan 0.000 0.447 59 E N 1.600 122.004 120.200 0.340 0.000 2.222 59 E HA 0.200 4.545 4.350 -0.008 0.000 0.312 59 E C -0.535 176.138 176.600 0.121 0.000 1.263 59 E CA 0.289 56.846 56.400 0.263 0.000 1.356 59 E CB -0.811 28.949 29.700 0.101 0.000 1.180 59 E HN 0.401 nan 8.360 nan 0.000 0.494 60 T N -0.805 113.820 114.554 0.119 0.000 2.883 60 T HA 0.215 4.560 4.350 -0.008 0.000 0.301 60 T C 0.458 175.197 174.700 0.065 0.000 1.158 60 T CA -0.797 61.343 62.100 0.067 0.000 1.007 60 T CB 1.253 70.150 68.868 0.049 0.000 1.186 60 T HN 0.271 nan 8.240 nan 0.000 0.499 61 N N 0.035 118.761 118.700 0.044 0.000 2.409 61 N HA -0.025 4.711 4.740 -0.008 0.000 0.179 61 N C 0.421 175.958 175.510 0.045 0.000 1.032 61 N CA 0.294 53.369 53.050 0.041 0.000 0.898 61 N CB -0.091 38.413 38.487 0.027 0.000 0.971 61 N HN 0.543 nan 8.380 nan 0.000 0.441 62 Q N 0.391 120.217 119.800 0.043 0.000 2.259 62 Q HA 0.270 4.606 4.340 -0.008 0.000 0.249 62 Q C -0.384 175.639 176.000 0.038 0.000 0.914 62 Q CA -0.435 55.397 55.803 0.048 0.000 0.904 62 Q CB 1.834 30.598 28.738 0.043 0.000 1.213 62 Q HN 0.309 nan 8.270 nan 0.000 0.428 63 L N 1.508 122.761 121.223 0.050 0.000 2.371 63 L HA 0.091 4.426 4.340 -0.008 0.000 0.272 63 L C 1.500 178.331 176.870 -0.065 0.000 1.124 63 L CA -0.348 54.498 54.840 0.011 0.000 0.816 63 L CB 0.836 42.921 42.059 0.044 0.000 1.129 63 L HN 0.536 nan 8.230 nan 0.000 0.448 64 V N -1.050 118.779 119.914 -0.141 0.000 3.510 64 V HA 0.002 4.117 4.120 -0.008 0.000 0.270 64 V C 0.481 176.339 176.094 -0.393 0.000 1.201 64 V CA -0.058 62.103 62.300 -0.232 0.000 1.166 64 V CB -0.976 30.734 31.823 -0.188 0.000 0.825 64 V HN 0.844 nan 8.190 nan 0.000 0.484 65 C N -0.596 118.483 119.300 -0.369 0.000 2.888 65 C HA 0.831 5.286 4.460 -0.008 0.000 0.308 65 C C -0.626 174.349 174.990 -0.024 0.000 1.213 65 C CA -0.632 58.170 59.018 -0.360 0.000 1.461 65 C CB 1.330 28.706 27.740 -0.607 0.000 1.934 65 C HN 0.456 nan 8.230 nan 0.000 0.474 66 H N 0.412 119.426 119.070 -0.092 0.000 2.616 66 H HA 0.565 5.117 4.556 -0.008 0.000 0.353 66 H C -0.559 174.800 175.328 0.052 0.000 1.170 66 H CA -1.235 54.812 56.048 -0.002 0.000 1.212 66 H CB 1.144 30.904 29.762 -0.003 0.000 1.653 66 H HN 0.759 nan 8.280 nan 0.000 0.537 67 F N 2.733 122.714 119.950 0.052 0.000 2.602 67 F HA -0.026 4.496 4.527 -0.008 0.000 0.385 67 F C 1.882 177.660 175.800 -0.036 0.000 1.063 67 F CA 0.047 58.057 58.000 0.018 0.000 1.233 67 F CB 0.502 39.535 39.000 0.055 0.000 1.067 67 F HN 0.600 nan 8.300 nan 0.000 0.564 68 R N 3.658 123.808 120.500 -0.583 0.000 2.193 68 R HA 0.006 4.341 4.340 -0.008 0.000 0.213 68 R C -0.219 175.690 176.300 -0.652 0.000 1.055 68 R CA 0.577 56.308 56.100 -0.615 0.000 0.995 68 R CB -0.425 29.459 30.300 -0.693 0.000 0.893 68 R HN 0.326 nan 8.270 nan 0.000 0.459 69 F N 3.056 122.675 119.950 -0.551 0.000 2.427 69 F HA 0.110 4.632 4.527 -0.008 0.000 0.352 69 F C 1.168 176.937 175.800 -0.052 0.000 1.100 69 F CA -1.100 56.731 58.000 -0.283 0.000 1.191 69 F CB 1.087 39.903 39.000 -0.307 0.000 1.128 69 F HN 0.065 nan 8.300 nan 0.000 0.533 70 D N -0.304 120.181 120.400 0.143 0.000 2.271 70 D HA -0.049 4.586 4.640 -0.008 0.000 0.206 70 D C 0.563 176.944 176.300 0.134 0.000 0.967 70 D CA 0.457 54.528 54.000 0.119 0.000 0.867 70 D CB 0.148 40.984 40.800 0.062 0.000 0.960 70 D HN 0.297 nan 8.370 nan 0.000 0.509 71 S N -0.520 115.251 115.700 0.118 0.000 2.473 71 S HA 0.292 4.757 4.470 -0.008 0.000 0.307 71 S C 0.673 175.272 174.600 -0.001 0.000 1.094 71 S CA -0.614 57.603 58.200 0.028 0.000 1.070 71 S CB 0.858 64.015 63.200 -0.073 0.000 1.019 71 S HN 0.339 nan 8.310 nan 0.000 0.480 72 H N 3.332 122.448 119.070 0.076 0.000 2.457 72 H HA -0.048 4.503 4.556 -0.008 0.000 0.297 72 H C 1.534 176.868 175.328 0.009 0.000 1.092 72 H CA 1.834 57.912 56.048 0.049 0.000 1.309 72 H CB -0.135 29.645 29.762 0.031 0.000 1.382 72 H HN 0.660 nan 8.280 nan 0.000 0.535 73 Q N 0.209 119.636 119.800 -0.622 0.000 2.167 73 Q HA -0.104 4.232 4.340 -0.008 0.000 0.202 73 Q C 1.962 177.858 176.000 -0.173 0.000 0.970 73 Q CA 1.801 57.392 55.803 -0.354 0.000 0.855 73 Q CB 0.042 28.567 28.738 -0.355 0.000 0.911 73 Q HN 0.636 nan 8.270 nan 0.000 0.438 74 T N 1.698 116.155 114.554 -0.162 0.000 2.708 74 T HA -0.157 4.188 4.350 -0.008 0.000 0.266 74 T C 1.986 176.537 174.700 -0.247 0.000 1.037 74 T CA 1.548 63.548 62.100 -0.167 0.000 1.146 74 T CB -0.326 68.457 68.868 -0.142 0.000 0.865 74 T HN 0.446 nan 8.240 nan 0.000 0.435 75 I N 0.692 121.105 120.570 -0.261 0.000 2.315 75 I HA -0.061 4.104 4.170 -0.008 0.000 0.248 75 I C 2.243 178.292 176.117 -0.113 0.000 1.117 75 I CA 1.472 62.627 61.300 -0.243 0.000 1.404 75 I CB -1.274 36.647 38.000 -0.132 0.000 1.071 75 I HN -0.000 nan 8.210 nan 0.000 0.419 76 T N 0.312 114.831 114.554 -0.058 0.000 2.684 76 T HA -0.251 4.095 4.350 -0.008 0.000 0.267 76 T C 1.839 176.515 174.700 -0.040 0.000 1.036 76 T CA 2.215 64.302 62.100 -0.021 0.000 1.148 76 T CB -0.344 68.536 68.868 0.020 0.000 0.863 76 T HN 0.478 nan 8.240 nan 0.000 0.436 77 Q N 0.681 120.446 119.800 -0.059 0.000 2.084 77 Q HA 0.037 4.373 4.340 -0.008 0.000 0.202 77 Q C 2.036 178.004 176.000 -0.054 0.000 0.978 77 Q CA 1.451 57.223 55.803 -0.051 0.000 0.844 77 Q CB -0.591 28.114 28.738 -0.055 0.000 0.898 77 Q HN 0.515 nan 8.270 nan 0.000 0.426 78 L N 0.098 121.269 121.223 -0.087 0.000 2.291 78 L HA 0.016 4.351 4.340 -0.008 0.000 0.214 78 L C 0.835 177.673 176.870 -0.053 0.000 1.120 78 L CA 0.916 55.708 54.840 -0.080 0.000 0.799 78 L CB -0.413 41.560 42.059 -0.143 0.000 0.925 78 L HN 0.241 nan 8.230 nan 0.000 0.446 79 T N -1.739 112.785 114.554 -0.049 0.000 2.918 79 T HA 0.572 4.917 4.350 -0.008 0.000 0.286 79 T C -0.519 174.170 174.700 -0.018 0.000 1.026 79 T CA -0.709 61.374 62.100 -0.027 0.000 1.031 79 T CB 2.021 70.875 68.868 -0.024 0.000 1.046 79 T HN 0.133 nan 8.240 nan 0.000 0.479 80 Q N 0.645 120.439 119.800 -0.010 0.000 3.335 80 Q HA 0.206 4.542 4.340 -0.008 0.000 0.185 80 Q C -2.456 173.542 176.000 -0.004 0.000 0.811 80 Q CA -0.413 55.386 55.803 -0.007 0.000 1.205 80 Q CB -0.827 27.907 28.738 -0.007 0.000 1.580 80 Q HN 0.809 nan 8.270 nan 0.000 0.587 81 D N 1.157 121.556 120.400 -0.003 0.000 2.757 81 D HA 0.731 5.366 4.640 -0.008 0.000 0.249 81 D C -0.833 175.467 176.300 -0.001 0.000 1.168 81 D CA -0.079 53.920 54.000 -0.001 0.000 0.870 81 D CB 1.807 42.607 40.800 -0.000 0.000 1.411 81 D HN 0.399 nan 8.370 nan 0.000 0.525 82 S N 0.000 115.699 115.700 -0.001 0.000 2.498 82 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 82 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 82 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517