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 2avu_1_C DATA FIRST_RESID 3 DATA SEQUENCE TSELLKHIYD INLSYLLLAQ RLIVQDKASA MFRLGINEEM ATTLAALTLP DATA SEQUENCE QMVKLAETNQ LVCHFRFDSH QTITQL 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 0.000 3 T C 0.000 174.713 174.700 0.021 0.000 0.000 3 T CA 0.000 62.113 62.100 0.022 0.000 0.000 3 T CB 0.000 68.888 68.868 0.034 0.000 0.000 4 S N 1.495 117.200 115.700 0.009 0.000 2.402 4 S HA -0.110 4.360 4.470 0.001 0.000 0.229 4 S C 1.514 176.112 174.600 -0.004 0.000 1.021 4 S CA 1.248 59.446 58.200 -0.004 0.000 0.974 4 S CB -0.608 62.582 63.200 -0.016 0.000 0.800 4 S HN 0.892 nan 8.310 nan 0.000 0.484 5 E N 1.707 121.914 120.200 0.011 0.000 2.000 5 E HA -0.123 4.227 4.350 0.001 0.000 0.199 5 E C 0.611 177.267 176.600 0.093 0.000 1.011 5 E CA 1.094 57.502 56.400 0.012 0.000 0.836 5 E CB -0.367 29.376 29.700 0.072 0.000 0.778 5 E HN 0.576 nan 8.360 nan 0.000 0.462 6 L N 1.786 123.122 121.223 0.187 0.000 3.053 6 L HA -0.026 4.314 4.340 0.001 0.000 0.244 6 L C 0.730 177.679 176.870 0.132 0.000 1.430 6 L CA -0.081 54.902 54.840 0.238 0.000 1.143 6 L CB 0.059 42.193 42.059 0.125 0.000 1.539 6 L HN 0.364 nan 8.230 nan 0.000 0.442 7 L N -1.608 119.679 121.223 0.106 0.000 4.379 7 L HA 0.080 4.420 4.340 0.001 0.000 0.437 7 L C 1.413 178.320 176.870 0.061 0.000 0.984 7 L CA 0.710 55.590 54.840 0.066 0.000 1.693 7 L CB -0.243 41.834 42.059 0.031 0.000 1.966 7 L HN 0.154 nan 8.230 nan 0.000 0.629 8 K N -1.241 119.165 120.400 0.011 0.000 2.166 8 K HA 0.003 4.323 4.320 0.001 0.000 0.201 8 K C 1.677 178.293 176.600 0.026 0.000 1.052 8 K CA 0.613 56.895 56.287 -0.008 0.000 0.969 8 K CB -0.071 32.346 32.500 -0.140 0.000 0.761 8 K HN 0.385 nan 8.250 nan 0.000 0.459 9 H N 1.056 120.170 119.070 0.073 0.000 2.387 9 H HA -0.123 4.433 4.556 0.000 0.000 0.299 9 H C 2.105 177.461 175.328 0.047 0.000 1.099 9 H CA 1.679 57.757 56.048 0.050 0.000 1.315 9 H CB -0.029 29.750 29.762 0.028 0.000 1.380 9 H HN 0.271 nan 8.280 nan 0.000 0.513 10 I N -0.210 120.464 120.570 0.173 0.000 2.286 10 I HA -0.264 3.906 4.170 0.001 0.000 0.245 10 I C 2.501 178.684 176.117 0.109 0.000 1.104 10 I CA 0.873 62.240 61.300 0.111 0.000 1.397 10 I CB -0.491 37.563 38.000 0.091 0.000 1.072 10 I HN 0.093 nan 8.210 nan 0.000 0.417 11 Y N 2.577 122.887 120.300 0.017 0.000 2.097 11 Y HA -0.317 4.234 4.550 0.001 0.000 0.282 11 Y C 2.180 178.091 175.900 0.018 0.000 1.152 11 Y CA 1.787 59.892 58.100 0.008 0.000 1.136 11 Y CB -0.537 37.918 38.460 -0.007 0.000 0.975 11 Y HN 0.176 nan 8.280 nan 0.000 0.498 12 D N 0.358 120.706 120.400 -0.087 0.000 2.116 12 D HA -0.231 4.410 4.640 0.001 0.000 0.193 12 D C 2.329 178.564 176.300 -0.110 0.000 0.998 12 D CA 2.157 56.069 54.000 -0.148 0.000 0.836 12 D CB -0.451 40.348 40.800 -0.002 0.000 0.951 12 D HN 0.492 nan 8.370 nan 0.000 0.449 13 I N 0.551 121.105 120.570 -0.027 0.000 2.353 13 I HA -0.208 3.962 4.170 0.001 0.000 0.248 13 I C 1.796 177.912 176.117 -0.002 0.000 1.119 13 I CA 0.832 62.134 61.300 0.005 0.000 1.417 13 I CB -0.223 37.791 38.000 0.023 0.000 1.078 13 I HN -0.001 nan 8.210 nan 0.000 0.421 14 N N 0.498 119.168 118.700 -0.050 0.000 2.135 14 N HA -0.165 4.576 4.740 0.001 0.000 0.186 14 N C 1.783 177.261 175.510 -0.054 0.000 1.027 14 N CA 0.669 53.697 53.050 -0.036 0.000 0.849 14 N CB -0.044 38.424 38.487 -0.032 0.000 1.002 14 N HN 0.109 nan 8.380 nan 0.000 0.425 15 L N 1.302 122.389 121.223 -0.227 0.000 1.955 15 L HA -0.142 4.198 4.340 0.001 0.000 0.213 15 L C 2.069 178.869 176.870 -0.116 0.000 1.072 15 L CA 1.764 56.445 54.840 -0.265 0.000 0.755 15 L CB -0.983 40.727 42.059 -0.581 0.000 0.888 15 L HN 0.031 nan 8.230 nan 0.000 0.432 16 S N -1.412 114.228 115.700 -0.100 0.000 2.372 16 S HA -0.311 4.159 4.470 0.001 0.000 0.227 16 S C 1.876 176.480 174.600 0.008 0.000 1.044 16 S CA 1.968 60.146 58.200 -0.036 0.000 1.050 16 S CB -0.844 62.351 63.200 -0.009 0.000 0.901 16 S HN 0.609 nan 8.310 nan 0.000 0.447 17 Y N 1.906 122.167 120.300 -0.065 0.000 2.145 17 Y HA -0.124 4.426 4.550 0.001 0.000 0.286 17 Y C 2.035 177.908 175.900 -0.045 0.000 1.145 17 Y CA 1.365 59.438 58.100 -0.046 0.000 1.148 17 Y CB -0.442 37.992 38.460 -0.043 0.000 0.981 17 Y HN 0.140 nan 8.280 nan 0.000 0.507 18 L N -0.726 120.559 121.223 0.103 0.000 1.989 18 L HA -0.301 4.039 4.340 0.001 0.000 0.211 18 L C 2.465 179.304 176.870 -0.052 0.000 1.071 18 L CA 1.548 56.406 54.840 0.029 0.000 0.749 18 L CB -0.910 41.170 42.059 0.034 0.000 0.890 18 L HN 0.273 nan 8.230 nan 0.000 0.431 19 L N -0.843 120.348 121.223 -0.054 0.000 1.944 19 L HA -0.305 4.035 4.340 0.001 0.000 0.218 19 L C 2.582 179.400 176.870 -0.087 0.000 1.075 19 L CA 1.259 56.063 54.840 -0.059 0.000 0.767 19 L CB -0.642 41.385 42.059 -0.053 0.000 0.890 19 L HN 0.204 nan 8.230 nan 0.000 0.434 20 L N -0.158 120.997 121.223 -0.113 0.000 2.137 20 L HA -0.274 4.066 4.340 0.001 0.000 0.213 20 L C 2.510 179.266 176.870 -0.191 0.000 1.085 20 L CA 2.070 56.823 54.840 -0.144 0.000 0.760 20 L CB -0.637 41.320 42.059 -0.171 0.000 0.893 20 L HN 0.277 nan 8.230 nan 0.000 0.434 21 A N -1.776 120.893 122.820 -0.253 0.000 1.929 21 A HA -0.217 4.103 4.320 0.001 0.000 0.216 21 A C 2.249 179.760 177.584 -0.121 0.000 1.176 21 A CA 1.506 53.398 52.037 -0.242 0.000 0.628 21 A CB -0.471 18.368 19.000 -0.268 0.000 0.816 21 A HN 0.601 nan 8.150 nan 0.000 0.444 22 Q N -0.641 119.106 119.800 -0.089 0.000 1.965 22 Q HA -0.149 4.191 4.340 0.001 0.000 0.200 22 Q C 2.048 178.019 176.000 -0.050 0.000 0.981 22 Q CA 0.970 56.741 55.803 -0.053 0.000 0.834 22 Q CB -0.162 28.553 28.738 -0.038 0.000 0.900 22 Q HN 0.410 nan 8.270 nan 0.000 0.426 23 R N 0.375 120.843 120.500 -0.053 0.000 2.332 23 R HA -0.171 4.170 4.340 0.001 0.000 0.239 23 R C 1.924 178.196 176.300 -0.045 0.000 1.160 23 R CA 0.704 56.777 56.100 -0.044 0.000 1.020 23 R CB -0.392 29.880 30.300 -0.045 0.000 0.859 23 R HN 0.299 nan 8.270 nan 0.000 0.478 24 L N -0.394 120.794 121.223 -0.059 0.000 2.470 24 L HA 0.197 4.538 4.340 0.001 0.000 0.219 24 L C 1.803 178.651 176.870 -0.037 0.000 1.071 24 L CA 0.963 55.771 54.840 -0.052 0.000 0.850 24 L CB 0.151 42.163 42.059 -0.077 0.000 1.040 24 L HN -0.053 nan 8.230 nan 0.000 0.475 25 I N -0.677 119.871 120.570 -0.037 0.000 3.059 25 I HA -0.096 4.074 4.170 0.001 0.000 0.270 25 I C 2.131 178.238 176.117 -0.016 0.000 1.238 25 I CA 0.952 62.239 61.300 -0.022 0.000 1.478 25 I CB -0.106 37.882 38.000 -0.021 0.000 1.097 25 I HN 0.227 nan 8.210 nan 0.000 0.455 26 V N -1.701 118.202 119.914 -0.019 0.000 2.649 26 V HA -0.085 4.035 4.120 0.001 0.000 0.248 26 V C 1.690 177.777 176.094 -0.012 0.000 1.054 26 V CA 0.910 63.202 62.300 -0.014 0.000 1.073 26 V CB -0.707 31.107 31.823 -0.014 0.000 0.699 26 V HN 0.376 nan 8.190 nan 0.000 0.463 27 Q N 1.346 121.137 119.800 -0.015 0.000 2.329 27 Q HA 0.225 4.565 4.340 0.001 0.000 0.208 27 Q C -0.135 175.858 176.000 -0.011 0.000 0.934 27 Q CA 0.573 56.368 55.803 -0.013 0.000 0.951 27 Q CB -0.098 28.631 28.738 -0.016 0.000 1.017 27 Q HN 0.879 nan 8.270 nan 0.000 0.490 28 D N -1.168 119.227 120.400 -0.010 0.000 3.369 28 D HA -0.087 4.554 4.640 0.001 0.000 0.289 28 D C -0.829 175.469 176.300 -0.003 0.000 0.951 28 D CA -0.060 53.936 54.000 -0.006 0.000 0.823 28 D CB 0.193 40.988 40.800 -0.007 0.000 2.890 28 D HN 0.064 nan 8.370 nan 0.000 0.536 29 K N 1.390 121.792 120.400 0.003 0.000 2.353 29 K HA 0.441 4.761 4.320 0.001 0.000 0.206 29 K C 2.030 178.642 176.600 0.020 0.000 1.191 29 K CA 0.847 57.139 56.287 0.009 0.000 0.897 29 K CB -0.318 32.186 32.500 0.007 0.000 1.283 29 K HN 0.310 nan 8.250 nan 0.000 0.477 30 A N 1.263 124.093 122.820 0.018 0.000 1.915 30 A HA -0.240 4.080 4.320 0.001 0.000 0.220 30 A C 2.133 179.745 177.584 0.046 0.000 1.198 30 A CA 2.637 54.690 52.037 0.027 0.000 0.647 30 A CB -0.992 18.014 19.000 0.011 0.000 0.825 30 A HN 0.394 nan 8.150 nan 0.000 0.456 31 S N -0.600 115.117 115.700 0.028 0.000 2.357 31 S HA 0.089 4.559 4.470 0.001 0.000 0.221 31 S C 2.291 176.941 174.600 0.083 0.000 1.031 31 S CA 0.983 59.207 58.200 0.039 0.000 0.982 31 S CB -0.509 62.692 63.200 0.002 0.000 0.853 31 S HN 0.873 nan 8.310 nan 0.000 0.458 32 A N 1.384 124.231 122.820 0.046 0.000 2.076 32 A HA -0.023 4.297 4.320 0.001 0.000 0.220 32 A C 1.980 179.595 177.584 0.053 0.000 1.160 32 A CA 1.192 53.250 52.037 0.034 0.000 0.653 32 A CB -0.662 18.340 19.000 0.002 0.000 0.801 32 A HN 0.502 nan 8.150 nan 0.000 0.455 33 M N -2.599 117.046 119.600 0.074 0.000 2.562 33 M HA 0.092 4.572 4.480 0.001 0.000 0.257 33 M C 1.725 178.086 176.300 0.102 0.000 1.099 33 M CA 0.867 56.209 55.300 0.071 0.000 1.099 33 M CB -0.057 32.583 32.600 0.065 0.000 1.427 33 M HN 0.571 nan 8.290 nan 0.000 0.489 34 F N 0.604 120.549 119.950 -0.009 0.000 2.419 34 F HA 0.147 4.674 4.527 0.001 0.000 0.283 34 F C 2.217 178.008 175.800 -0.014 0.000 1.044 34 F CA 0.632 58.626 58.000 -0.010 0.000 1.376 34 F CB 0.060 39.055 39.000 -0.009 0.000 1.131 34 F HN -0.158 nan 8.300 nan 0.000 0.585 35 R N 0.762 121.434 120.500 0.287 0.000 2.148 35 R HA -0.002 4.338 4.340 0.001 0.000 0.227 35 R C 1.901 178.225 176.300 0.041 0.000 1.103 35 R CA 1.152 57.351 56.100 0.165 0.000 0.983 35 R CB -0.985 29.386 30.300 0.118 0.000 0.874 35 R HN 0.389 nan 8.270 nan 0.000 0.451 36 L N -1.338 119.901 121.223 0.027 0.000 2.515 36 L HA 0.241 4.582 4.340 0.001 0.000 0.223 36 L C 1.142 178.025 176.870 0.022 0.000 1.079 36 L CA 0.548 55.417 54.840 0.047 0.000 0.857 36 L CB 0.076 42.154 42.059 0.032 0.000 1.050 36 L HN 0.352 nan 8.230 nan 0.000 0.476 37 G N 1.615 110.382 108.800 -0.054 0.000 2.141 37 G HA2 -0.259 3.702 3.960 0.001 0.000 0.242 37 G HA3 -0.259 3.702 3.960 0.001 0.000 0.242 37 G C 0.318 175.193 174.900 -0.040 0.000 0.982 37 G CA 0.443 45.486 45.100 -0.095 0.000 0.662 37 G HN 0.415 nan 8.290 nan 0.000 0.527 38 I N -1.535 119.030 120.570 -0.008 0.000 2.918 38 I HA 0.803 4.973 4.170 0.001 0.000 0.316 38 I C 0.287 176.407 176.117 0.006 0.000 1.001 38 I CA -0.967 60.337 61.300 0.006 0.000 1.142 38 I CB 1.212 39.225 38.000 0.022 0.000 1.356 38 I HN 0.180 nan 8.210 nan 0.000 0.524 39 N N 0.533 119.238 118.700 0.009 0.000 2.604 39 N HA 0.202 4.942 4.740 0.001 0.000 0.297 39 N C 0.458 175.977 175.510 0.014 0.000 1.266 39 N CA -0.661 52.396 53.050 0.011 0.000 0.961 39 N CB 0.597 39.089 38.487 0.008 0.000 1.166 39 N HN 0.823 nan 8.380 nan 0.000 0.601 40 E N -0.076 120.133 120.200 0.015 0.000 2.005 40 E HA -0.276 4.074 4.350 0.001 0.000 0.198 40 E C 0.993 177.600 176.600 0.011 0.000 1.010 40 E CA 1.412 57.821 56.400 0.013 0.000 0.825 40 E CB -0.218 29.489 29.700 0.013 0.000 0.769 40 E HN 0.671 nan 8.360 nan 0.000 0.456 41 E N -0.253 119.953 120.200 0.009 0.000 2.284 41 E HA -0.253 4.098 4.350 0.001 0.000 0.200 41 E C 1.921 178.526 176.600 0.009 0.000 1.008 41 E CA 1.247 57.652 56.400 0.008 0.000 0.829 41 E CB -0.174 29.530 29.700 0.007 0.000 0.744 41 E HN 0.308 nan 8.360 nan 0.000 0.491 42 M N 0.497 120.103 119.600 0.010 0.000 2.193 42 M HA 0.029 4.510 4.480 0.001 0.000 0.265 42 M C 2.030 178.337 176.300 0.012 0.000 1.071 42 M CA 1.504 56.811 55.300 0.012 0.000 1.140 42 M CB -0.156 32.453 32.600 0.014 0.000 1.369 42 M HN 0.020 nan 8.290 nan 0.000 0.423 43 A N -0.828 121.998 122.820 0.011 0.000 1.873 43 A HA -0.096 4.224 4.320 0.001 0.000 0.215 43 A C 2.146 179.733 177.584 0.005 0.000 1.186 43 A CA 2.191 54.233 52.037 0.008 0.000 0.616 43 A CB -1.422 17.584 19.000 0.009 0.000 0.823 43 A HN 0.549 nan 8.150 nan 0.000 0.442 44 T N 0.256 114.814 114.554 0.006 0.000 2.607 44 T HA -0.177 4.173 4.350 0.001 0.000 0.267 44 T C 1.988 176.691 174.700 0.004 0.000 1.049 44 T CA 2.180 64.283 62.100 0.004 0.000 1.162 44 T CB -0.889 67.983 68.868 0.005 0.000 0.863 44 T HN 0.538 nan 8.240 nan 0.000 0.424 45 T N 2.204 116.761 114.554 0.006 0.000 2.759 45 T HA 0.029 4.379 4.350 0.001 0.000 0.269 45 T C 1.983 176.688 174.700 0.007 0.000 1.042 45 T CA 0.861 62.965 62.100 0.007 0.000 1.140 45 T CB -0.431 68.442 68.868 0.008 0.000 0.864 45 T HN 0.229 nan 8.240 nan 0.000 0.455 46 L N 0.483 121.710 121.223 0.008 0.000 2.109 46 L HA -0.009 4.332 4.340 0.001 0.000 0.207 46 L C 3.044 179.914 176.870 0.000 0.000 1.086 46 L CA 0.818 55.663 54.840 0.007 0.000 0.760 46 L CB -0.735 41.330 42.059 0.009 0.000 0.910 46 L HN 0.245 nan 8.230 nan 0.000 0.437 47 A N 0.535 123.354 122.820 -0.002 0.000 1.894 47 A HA -0.328 3.992 4.320 0.001 0.000 0.220 47 A C 2.284 179.865 177.584 -0.004 0.000 1.237 47 A CA 2.335 54.368 52.037 -0.006 0.000 0.660 47 A CB -1.007 17.991 19.000 -0.004 0.000 0.835 47 A HN 0.449 nan 8.150 nan 0.000 0.461 48 A N -1.100 121.720 122.820 -0.001 0.000 2.603 48 A HA 0.310 4.631 4.320 0.001 0.000 0.179 48 A C 0.972 178.557 177.584 0.002 0.000 1.156 48 A CA 0.921 52.959 52.037 0.001 0.000 0.871 48 A CB -1.115 17.887 19.000 0.003 0.000 0.884 48 A HN 1.272 nan 8.150 nan 0.000 0.553 49 L N -0.340 120.886 121.223 0.005 0.000 3.121 49 L HA -0.152 4.188 4.340 0.001 0.000 0.581 49 L C 0.533 177.407 176.870 0.007 0.000 1.002 49 L CA 0.035 54.879 54.840 0.008 0.000 1.291 49 L CB -2.175 39.889 42.059 0.008 0.000 1.409 49 L HN 0.971 nan 8.230 nan 0.000 0.691 50 T N 0.273 114.833 114.554 0.010 0.000 2.828 50 T HA 0.280 4.630 4.350 0.001 0.000 0.290 50 T C 1.299 176.009 174.700 0.016 0.000 1.019 50 T CA -0.313 61.793 62.100 0.011 0.000 1.031 50 T CB 1.680 70.555 68.868 0.012 0.000 1.001 50 T HN 0.550 nan 8.240 nan 0.000 0.531 51 L N 0.920 122.153 121.223 0.017 0.000 2.051 51 L HA -0.043 4.297 4.340 0.001 0.000 0.214 51 L C -0.890 176.003 176.870 0.038 0.000 1.076 51 L CA 2.293 57.148 54.840 0.024 0.000 0.758 51 L CB -2.002 40.071 42.059 0.024 0.000 0.890 51 L HN 0.536 nan 8.230 nan 0.000 0.433 52 P HA -0.108 nan 4.420 nan 0.000 0.218 52 P C 1.636 178.961 177.300 0.042 0.000 1.152 52 P CA 1.080 64.204 63.100 0.040 0.000 0.826 52 P CB 0.031 31.748 31.700 0.027 0.000 0.790 53 Q N -0.921 118.898 119.800 0.031 0.000 2.096 53 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 53 Q C 2.122 178.144 176.000 0.037 0.000 0.982 53 Q CA 1.506 57.326 55.803 0.029 0.000 0.850 53 Q CB -0.545 28.205 28.738 0.021 0.000 0.901 53 Q HN 0.333 nan 8.270 nan 0.000 0.422 54 M N -0.089 119.534 119.600 0.038 0.000 2.099 54 M HA -0.120 4.360 4.480 0.001 0.000 0.262 54 M C 2.138 178.482 176.300 0.073 0.000 1.067 54 M CA 1.020 56.344 55.300 0.039 0.000 1.124 54 M CB -0.245 32.366 32.600 0.020 0.000 1.353 54 M HN 0.004 nan 8.290 nan 0.000 0.410 55 V N 0.647 120.626 119.914 0.108 0.000 3.186 55 V HA -0.187 3.933 4.120 0.001 0.000 0.270 55 V C 2.311 178.501 176.094 0.161 0.000 1.149 55 V CA 1.221 63.651 62.300 0.216 0.000 1.160 55 V CB -0.968 30.973 31.823 0.197 0.000 0.758 55 V HN 0.358 nan 8.190 nan 0.000 0.516 56 K N 0.049 120.505 120.400 0.094 0.000 2.029 56 K HA 0.133 4.454 4.320 0.001 0.000 0.205 56 K C 2.067 178.707 176.600 0.067 0.000 1.042 56 K CA 0.975 57.300 56.287 0.063 0.000 0.949 56 K CB -0.382 32.142 32.500 0.040 0.000 0.740 56 K HN 0.354 nan 8.250 nan 0.000 0.442 57 L N 0.842 122.101 121.223 0.060 0.000 2.017 57 L HA -0.160 4.181 4.340 0.001 0.000 0.208 57 L C 2.600 179.510 176.870 0.068 0.000 1.073 57 L CA 1.361 56.229 54.840 0.048 0.000 0.745 57 L CB -0.702 41.378 42.059 0.034 0.000 0.894 57 L HN 0.117 nan 8.230 nan 0.000 0.432 58 A N -0.153 122.726 122.820 0.099 0.000 1.908 58 A HA -0.237 4.083 4.320 0.001 0.000 0.218 58 A C 1.611 179.358 177.584 0.272 0.000 1.181 58 A CA 1.047 53.165 52.037 0.135 0.000 0.627 58 A CB -0.550 18.480 19.000 0.049 0.000 0.818 58 A HN 0.440 nan 8.150 nan 0.000 0.445 59 E N 0.682 121.045 120.200 0.271 0.000 1.858 59 E HA 0.235 4.585 4.350 0.001 0.000 0.278 59 E C -0.117 176.530 176.600 0.079 0.000 1.172 59 E CA 0.238 56.731 56.400 0.154 0.000 1.127 59 E CB -0.361 29.350 29.700 0.018 0.000 1.084 59 E HN 0.392 nan 8.360 nan 0.000 0.455 60 T N 0.977 115.583 114.554 0.087 0.000 2.787 60 T HA 0.148 4.498 4.350 0.001 0.000 0.297 60 T C 0.387 175.112 174.700 0.042 0.000 1.221 60 T CA -0.665 61.463 62.100 0.046 0.000 1.006 60 T CB 1.412 70.300 68.868 0.033 0.000 1.328 60 T HN 0.430 nan 8.240 nan 0.000 0.509 61 N N -0.243 118.472 118.700 0.025 0.000 2.416 61 N HA 0.081 4.822 4.740 0.001 0.000 0.177 61 N C 0.089 175.610 175.510 0.018 0.000 1.036 61 N CA 0.251 53.315 53.050 0.022 0.000 0.901 61 N CB 0.220 38.715 38.487 0.014 0.000 0.976 61 N HN 0.525 nan 8.380 nan 0.000 0.444 62 Q N 0.756 120.561 119.800 0.009 0.000 2.301 62 Q HA 0.335 4.676 4.340 0.001 0.000 0.267 62 Q C -0.889 175.097 176.000 -0.023 0.000 1.035 62 Q CA -0.877 54.923 55.803 -0.006 0.000 0.856 62 Q CB 2.400 31.130 28.738 -0.013 0.000 1.337 62 Q HN 0.076 nan 8.270 nan 0.000 0.450 63 L N 2.009 123.206 121.223 -0.043 0.000 2.426 63 L HA 0.048 4.388 4.340 0.001 0.000 0.271 63 L C 1.068 177.851 176.870 -0.145 0.000 1.169 63 L CA 0.366 55.157 54.840 -0.082 0.000 0.836 63 L CB 1.082 43.090 42.059 -0.084 0.000 1.112 63 L HN 0.729 nan 8.230 nan 0.000 0.465 64 V N -0.145 119.664 119.914 -0.175 0.000 3.633 64 V HA 0.128 4.249 4.120 0.001 0.000 0.283 64 V C 0.458 176.326 176.094 -0.377 0.000 1.305 64 V CA -0.410 61.761 62.300 -0.215 0.000 1.153 64 V CB -0.305 31.445 31.823 -0.121 0.000 0.950 64 V HN 0.796 nan 8.190 nan 0.000 0.432 65 C N -0.292 118.729 119.300 -0.464 0.000 2.626 65 C HA 0.751 5.211 4.460 0.001 0.000 0.310 65 C C -0.302 174.480 174.990 -0.348 0.000 1.191 65 C CA -0.660 58.003 59.018 -0.591 0.000 1.517 65 C CB 1.036 28.119 27.740 -1.095 0.000 2.102 65 C HN 0.481 nan 8.230 nan 0.000 0.479 66 H N 0.915 119.893 119.070 -0.154 0.000 2.483 66 H HA 0.418 4.974 4.556 0.001 0.000 0.338 66 H C -0.673 174.668 175.328 0.022 0.000 1.152 66 H CA -0.613 55.409 56.048 -0.043 0.000 1.264 66 H CB 1.320 31.057 29.762 -0.042 0.000 1.510 66 H HN 0.777 nan 8.280 nan 0.000 0.530 67 F N 3.763 123.762 119.950 0.083 0.000 2.439 67 F HA 0.106 4.633 4.527 0.000 0.000 0.356 67 F C 1.614 177.406 175.800 -0.013 0.000 1.161 67 F CA -0.892 57.121 58.000 0.020 0.000 1.151 67 F CB 0.153 39.190 39.000 0.062 0.000 1.222 67 F HN 0.541 nan 8.300 nan 0.000 0.558 68 R N 2.588 122.839 120.500 -0.416 0.000 2.200 68 R HA -0.143 4.197 4.340 0.001 0.000 0.234 68 R C 0.245 176.193 176.300 -0.588 0.000 1.127 68 R CA 1.208 57.019 56.100 -0.483 0.000 0.989 68 R CB -0.682 29.320 30.300 -0.497 0.000 0.869 68 R HN 0.356 nan 8.270 nan 0.000 0.459 69 F N 3.674 123.080 119.950 -0.906 0.000 2.662 69 F HA 0.095 4.623 4.527 0.000 0.000 0.365 69 F C 0.322 175.856 175.800 -0.444 0.000 1.222 69 F CA -1.812 55.778 58.000 -0.683 0.000 1.315 69 F CB -1.071 37.487 39.000 -0.737 0.000 1.711 69 F HN 0.215 nan 8.300 nan 0.000 0.651 70 D N -1.140 119.169 120.400 -0.151 0.000 2.002 70 D HA -0.031 4.610 4.640 0.001 0.000 0.260 70 D C 1.607 177.636 176.300 -0.452 0.000 1.159 70 D CA 0.665 54.547 54.000 -0.196 0.000 0.961 70 D CB -0.363 40.330 40.800 -0.178 0.000 1.222 70 D HN 0.102 nan 8.370 nan 0.000 0.500 71 S N -2.084 113.172 115.700 -0.739 0.000 2.370 71 S HA -0.427 4.044 4.470 0.001 0.000 0.233 71 S C 0.754 174.978 174.600 -0.626 0.000 1.258 71 S CA 2.216 60.065 58.200 -0.586 0.000 1.695 71 S CB -1.858 61.200 63.200 -0.235 0.000 2.249 71 S HN 0.782 nan 8.310 nan 0.000 0.639 72 H N -0.791 118.312 119.070 0.056 0.000 3.329 72 H HA -0.183 4.374 4.556 0.001 0.000 0.245 72 H C 0.968 176.321 175.328 0.040 0.000 1.099 72 H CA 1.847 57.940 56.048 0.075 0.000 1.186 72 H CB -2.036 27.766 29.762 0.067 0.000 1.243 72 H HN 0.795 nan 8.280 nan 0.000 0.319 73 Q N -1.403 118.396 119.800 -0.003 0.000 2.288 73 Q HA 0.122 4.462 4.340 0.001 0.000 0.256 73 Q C 1.672 177.641 176.000 -0.053 0.000 0.835 73 Q CA 0.729 56.525 55.803 -0.012 0.000 0.958 73 Q CB 0.747 29.472 28.738 -0.022 0.000 1.125 73 Q HN 0.307 nan 8.270 nan 0.000 0.513 74 T N 1.897 116.401 114.554 -0.082 0.000 2.812 74 T HA -0.032 4.319 4.350 0.001 0.000 0.264 74 T C 1.769 176.343 174.700 -0.210 0.000 1.042 74 T CA 0.715 62.746 62.100 -0.114 0.000 1.140 74 T CB 0.001 68.832 68.868 -0.063 0.000 0.870 74 T HN 0.260 nan 8.240 nan 0.000 0.445 75 I N 1.003 121.503 120.570 -0.116 0.000 2.394 75 I HA -0.181 3.989 4.170 0.001 0.000 0.251 75 I C 1.979 178.037 176.117 -0.098 0.000 1.136 75 I CA 1.200 62.434 61.300 -0.111 0.000 1.425 75 I CB -0.121 38.009 38.000 0.217 0.000 1.079 75 I HN 0.201 nan 8.210 nan 0.000 0.425 76 T N 0.640 115.164 114.554 -0.050 0.000 2.896 76 T HA -0.172 4.178 4.350 0.001 0.000 0.263 76 T C 1.806 176.461 174.700 -0.074 0.000 1.050 76 T CA 0.977 63.055 62.100 -0.037 0.000 1.140 76 T CB -0.234 68.629 68.868 -0.008 0.000 0.877 76 T HN 0.452 nan 8.240 nan 0.000 0.457 77 Q N 0.753 120.491 119.800 -0.104 0.000 2.515 77 Q HA -0.052 4.289 4.340 0.001 0.000 0.215 77 Q C 0.232 176.147 176.000 -0.141 0.000 0.983 77 Q CA 0.810 56.548 55.803 -0.108 0.000 0.905 77 Q CB -0.321 28.350 28.738 -0.111 0.000 0.961 77 Q HN 0.457 nan 8.270 nan 0.000 0.503 78 L N 0.000 121.109 121.223 -0.189 0.000 2.949 78 L HA 0.000 4.340 4.340 0.001 0.000 0.249 78 L CA 0.000 54.725 54.840 -0.192 0.000 0.813 78 L CB 0.000 41.831 42.059 -0.379 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502