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 2kon_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNVAHYRGYE IEPGHQYRDD IRKYVPYALI RKVGVPDRTP IPTTYPEFYD DATA SEQUENCE LEADAERVSI ACAKIIIDSH LDRHDQGLAD LG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.490 4.480 0.017 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 N N 3.173 121.881 118.700 0.014 0.000 2.503 2 N HA 0.202 4.957 4.740 0.024 0.000 0.267 2 N C -0.219 175.305 175.510 0.024 0.000 1.214 2 N CA -0.443 52.616 53.050 0.015 0.000 0.959 2 N CB 0.602 39.087 38.487 -0.003 0.000 1.142 2 N HN 0.024 8.408 8.380 0.008 0.000 0.455 3 V N -4.511 115.430 119.914 0.045 0.000 2.715 3 V HA 0.073 4.346 4.120 0.063 -0.115 0.299 3 V C -0.612 175.529 176.094 0.080 0.000 1.054 3 V CA -0.344 62.002 62.300 0.076 0.000 1.077 3 V CB 0.636 32.526 31.823 0.112 0.000 0.972 3 V HN -0.170 8.050 8.190 0.051 0.000 0.484 4 A N 5.339 128.214 122.820 0.092 0.000 2.306 4 A HA 0.388 4.692 4.320 -0.027 0.000 0.314 4 A C -1.187 176.551 177.584 0.256 0.000 1.164 4 A CA -1.259 50.826 52.037 0.080 0.000 0.822 4 A CB 2.098 21.130 19.000 0.053 0.000 1.130 4 A HN -0.001 8.200 8.150 0.085 0.000 0.496 5 H N 2.236 121.356 119.070 0.084 0.000 2.562 5 H HA 0.239 5.002 4.556 0.112 -0.139 0.352 5 H C -0.737 174.712 175.328 0.203 0.000 1.125 5 H CA -0.640 55.474 56.048 0.109 0.000 1.379 5 H CB 1.438 31.233 29.762 0.055 0.000 1.464 5 H HN 0.265 8.557 8.280 0.020 0.000 0.563 6 Y N 2.876 123.290 120.300 0.189 0.000 2.323 6 Y HA 0.099 4.720 4.550 0.120 0.000 0.322 6 Y C -1.299 174.715 175.900 0.189 0.000 1.133 6 Y CA 0.242 58.429 58.100 0.147 0.000 1.093 6 Y CB 2.530 41.057 38.460 0.113 0.000 1.203 6 Y HN 1.068 9.429 8.280 0.311 0.105 0.427 7 R N 7.577 127.827 120.500 -0.417 0.000 3.627 7 R HA -0.458 3.738 4.340 -0.241 0.000 0.281 7 R C -0.308 175.976 176.300 -0.027 0.000 1.140 7 R CA 1.014 56.959 56.100 -0.258 0.000 0.761 7 R CB -1.827 28.258 30.300 -0.359 0.000 1.181 7 R HN 0.998 9.025 8.270 -0.405 0.000 0.472 8 G N -5.907 102.843 108.800 -0.083 0.000 2.176 8 G HA2 -0.435 3.394 3.960 -0.217 0.000 0.253 8 G HA3 -0.435 3.327 3.960 -0.330 0.000 0.253 8 G C -1.042 173.607 174.900 -0.418 0.000 0.979 8 G CA -0.081 44.864 45.100 -0.257 0.000 0.641 8 G HN 0.229 8.464 8.290 -0.045 0.028 0.530 9 Y N -0.178 120.097 120.300 -0.040 0.000 2.387 9 Y HA 0.181 4.702 4.550 -0.047 0.000 0.336 9 Y C -0.983 174.933 175.900 0.025 0.000 1.067 9 Y CA -0.571 57.526 58.100 -0.004 0.000 1.114 9 Y CB 1.628 40.127 38.460 0.065 0.000 1.208 9 Y HN 0.046 8.233 8.280 0.218 0.224 0.458 10 E N 0.847 121.119 120.200 0.120 0.000 2.313 10 E HA 0.347 4.953 4.350 0.201 -0.135 0.272 10 E C -0.856 175.832 176.600 0.146 0.000 1.038 10 E CA -0.554 55.923 56.400 0.129 0.000 0.863 10 E CB 2.515 32.251 29.700 0.059 0.000 1.060 10 E HN 0.437 8.851 8.360 0.090 0.000 0.402 11 I N 1.761 122.417 120.570 0.142 0.000 2.509 11 I HA 0.221 4.419 4.170 0.048 0.000 0.293 11 I C -1.620 174.530 176.117 0.055 0.000 1.020 11 I CA -1.025 60.319 61.300 0.072 0.000 1.088 11 I CB 3.694 41.721 38.000 0.045 0.000 1.267 11 I HN 0.586 8.811 8.210 0.185 0.096 0.430 12 E N 6.129 126.346 120.200 0.028 0.000 2.376 12 E HA 0.500 4.877 4.350 0.045 0.000 0.236 12 E C -2.233 174.386 176.600 0.033 0.000 0.962 12 E CA -4.177 52.245 56.400 0.035 0.000 0.768 12 E CB 2.449 32.171 29.700 0.036 0.000 1.236 12 E HN 0.001 8.365 8.360 0.007 0.000 0.431 13 P HA -0.176 4.261 4.420 0.030 0.000 0.267 13 P C -0.744 176.612 177.300 0.094 0.000 1.200 13 P CA -0.109 63.018 63.100 0.045 0.000 0.772 13 P CB 0.343 32.060 31.700 0.029 0.000 0.855 14 G N 1.825 110.709 108.800 0.141 0.000 2.341 14 G HA2 0.098 4.223 3.960 0.276 0.000 0.299 14 G HA3 0.098 4.154 3.960 0.160 0.000 0.299 14 G C -2.762 172.326 174.900 0.314 0.000 1.274 14 G CA 0.296 45.527 45.100 0.218 0.000 0.853 14 G HN -0.371 7.994 8.290 0.125 0.000 0.493 15 H N -3.497 115.676 119.070 0.171 0.000 2.974 15 H HA 0.296 5.003 4.556 0.252 0.000 0.366 15 H C -2.393 173.048 175.328 0.188 0.000 1.155 15 H CA -1.549 54.627 56.048 0.214 0.000 1.186 15 H CB 1.874 31.748 29.762 0.186 0.000 1.799 15 H HN -0.201 7.953 8.280 -0.210 0.000 0.541 16 Q N 0.649 120.565 119.800 0.194 0.000 2.527 16 Q HA 0.188 4.498 4.340 -0.050 0.000 0.280 16 Q C -2.588 173.396 176.000 -0.027 0.000 0.977 16 Q CA -1.011 54.727 55.803 -0.108 0.000 0.837 16 Q CB 3.407 31.718 28.738 -0.711 0.000 1.454 16 Q HN 0.389 8.873 8.270 0.358 0.000 0.387 17 Y N 0.454 120.600 120.300 -0.257 0.000 2.387 17 Y HA 0.870 5.423 4.550 -0.203 -0.125 0.336 17 Y C -0.863 174.905 175.900 -0.220 0.000 1.067 17 Y CA -2.198 55.677 58.100 -0.375 0.000 1.114 17 Y CB 2.270 40.138 38.460 -0.986 0.000 1.208 17 Y HN 0.105 8.023 8.280 -0.604 0.000 0.458 18 R N 2.214 122.702 120.500 -0.020 0.000 2.368 18 R HA 0.186 4.420 4.340 -0.176 0.000 0.302 18 R C 0.073 176.420 176.300 0.078 0.000 1.002 18 R CA -1.029 55.050 56.100 -0.036 0.000 0.929 18 R CB 1.788 32.109 30.300 0.035 0.000 1.073 18 R HN -0.241 8.081 8.270 0.087 0.000 0.464 19 D N 4.173 124.599 120.400 0.043 0.000 2.264 19 D HA -0.243 4.480 4.640 0.139 0.000 0.208 19 D C -0.048 176.282 176.300 0.050 0.000 0.966 19 D CA 2.930 56.978 54.000 0.081 0.000 0.864 19 D CB -0.474 40.355 40.800 0.049 0.000 0.933 19 D HN 0.438 8.787 8.370 -0.034 0.000 0.499 20 D N -3.077 117.348 120.400 0.042 0.000 2.117 20 D HA -0.167 4.491 4.640 0.029 0.000 0.197 20 D C 1.241 177.571 176.300 0.050 0.000 0.987 20 D CA 1.829 55.852 54.000 0.040 0.000 0.829 20 D CB 0.025 40.850 40.800 0.041 0.000 0.961 20 D HN 0.064 8.413 8.370 0.035 0.042 0.460 21 I N -8.120 112.494 120.570 0.074 0.000 4.018 21 I HA 0.140 4.341 4.170 0.052 0.000 0.337 21 I C -0.101 176.032 176.117 0.026 0.000 1.327 21 I CA -1.196 60.151 61.300 0.078 0.000 1.100 21 I CB 0.750 38.867 38.000 0.196 0.000 1.025 21 I HN -0.927 7.333 8.210 0.085 0.000 0.396 22 R N -2.254 118.270 120.500 0.040 0.000 3.484 22 R HA -0.376 4.040 4.340 0.053 -0.044 0.260 22 R C -0.881 175.377 176.300 -0.069 0.000 1.053 22 R CA 1.200 57.297 56.100 -0.005 0.000 0.703 22 R CB -2.823 27.450 30.300 -0.046 0.000 1.089 22 R HN 0.019 8.218 8.270 0.065 0.111 0.459 23 K N -3.007 117.392 120.400 -0.002 0.000 2.509 23 K HA 0.280 4.583 4.320 -0.028 0.000 0.266 23 K C -2.335 174.328 176.600 0.104 0.000 0.987 23 K CA -2.232 54.068 56.287 0.021 0.000 0.868 23 K CB 4.011 36.498 32.500 -0.021 0.000 1.421 23 K HN -0.853 7.431 8.250 0.080 0.013 0.444 24 Y N -0.259 120.203 120.300 0.269 0.000 2.316 24 Y HA -0.057 4.713 4.550 0.366 0.000 0.331 24 Y C -0.791 175.324 175.900 0.357 0.000 1.083 24 Y CA 0.401 58.696 58.100 0.325 0.000 1.206 24 Y CB 0.589 39.213 38.460 0.274 0.000 1.195 24 Y HN 0.131 8.711 8.280 0.501 0.000 0.497 25 V N -2.126 118.051 119.914 0.439 0.000 2.971 25 V HA 0.535 4.895 4.120 0.400 0.000 0.309 25 V C -2.580 173.719 176.094 0.341 0.000 1.130 25 V CA -4.354 58.165 62.300 0.365 0.000 0.964 25 V CB 2.577 34.555 31.823 0.259 0.000 1.029 25 V HN 0.034 8.459 8.190 0.392 0.000 0.427 26 P HA -0.140 4.413 4.420 0.221 0.000 0.252 26 P C -2.307 175.126 177.300 0.222 0.000 1.147 26 P CA 1.017 64.252 63.100 0.226 0.000 0.779 26 P CB -1.478 30.315 31.700 0.155 0.000 0.733 27 Y N 6.922 127.284 120.300 0.103 0.000 2.326 27 Y HA 0.464 5.223 4.550 0.043 -0.183 0.331 27 Y C -2.642 173.276 175.900 0.030 0.000 0.962 27 Y CA -1.736 56.395 58.100 0.053 0.000 1.167 27 Y CB 3.177 41.657 38.460 0.032 0.000 1.148 27 Y HN -0.624 7.853 8.280 0.328 0.000 0.463 28 A N 4.557 127.169 122.820 -0.347 0.000 2.556 28 A HA 0.604 5.010 4.320 -0.029 -0.104 0.294 28 A C -2.634 174.774 177.584 -0.293 0.000 1.091 28 A CA -2.103 49.825 52.037 -0.181 0.000 0.704 28 A CB 4.169 23.117 19.000 -0.086 0.000 1.300 28 A HN -0.128 7.702 8.150 -0.532 0.000 0.406 29 L N -0.200 120.943 121.223 -0.132 0.000 2.322 29 L HA 0.411 4.648 4.340 -0.171 0.000 0.281 29 L C -1.383 175.457 176.870 -0.049 0.000 1.014 29 L CA -1.305 53.471 54.840 -0.105 0.000 0.815 29 L CB 2.014 44.057 42.059 -0.027 0.000 1.247 29 L HN -0.263 7.936 8.230 -0.052 0.000 0.421 30 I N 2.396 122.937 120.570 -0.048 0.000 2.404 30 I HA 0.436 4.830 4.170 0.030 -0.205 0.293 30 I C -1.171 174.964 176.117 0.030 0.000 0.992 30 I CA -1.270 60.033 61.300 0.004 0.000 1.149 30 I CB 2.291 40.282 38.000 -0.016 0.000 1.315 30 I HN 0.155 8.320 8.210 -0.076 0.000 0.446 31 R N 4.177 124.713 120.500 0.060 0.000 2.561 31 R HA 0.417 4.778 4.340 0.035 0.000 0.297 31 R C -1.516 174.810 176.300 0.044 0.000 0.969 31 R CA -1.711 54.414 56.100 0.041 0.000 0.879 31 R CB 3.678 33.988 30.300 0.018 0.000 1.178 31 R HN -0.181 8.133 8.270 0.075 0.000 0.445 32 K N 3.965 124.384 120.400 0.031 0.000 2.249 32 K HA -0.083 4.149 4.320 -0.147 0.000 0.280 32 K C 0.063 176.578 176.600 -0.141 0.000 1.033 32 K CA 0.252 56.494 56.287 -0.076 0.000 0.946 32 K CB 0.831 33.311 32.500 -0.033 0.000 1.005 32 K HN 0.591 8.864 8.250 0.038 0.000 0.469 33 V N 5.036 124.807 119.914 -0.239 0.000 2.343 33 V HA -0.316 3.707 4.120 -0.162 0.000 0.247 33 V C 1.382 177.391 176.094 -0.141 0.000 1.051 33 V CA 2.917 65.099 62.300 -0.197 0.000 1.036 33 V CB 0.287 31.959 31.823 -0.252 0.000 0.654 33 V HN -0.333 7.643 8.190 -0.356 0.000 0.451 34 G N -1.470 107.237 108.800 -0.154 0.000 2.422 34 G HA2 -0.223 3.684 3.960 -0.087 0.000 0.218 34 G HA3 -0.223 3.677 3.960 -0.099 0.000 0.218 34 G C -0.701 174.161 174.900 -0.063 0.000 1.146 34 G CA 1.830 46.871 45.100 -0.099 0.000 0.769 34 G HN 0.231 8.392 8.290 -0.216 0.000 0.547 35 V N -7.576 112.304 119.914 -0.057 0.000 2.811 35 V HA 0.306 4.410 4.120 -0.027 0.000 0.266 35 V C -2.285 173.796 176.094 -0.021 0.000 0.872 35 V CA -3.943 58.339 62.300 -0.029 0.000 0.992 35 V CB -0.009 31.806 31.823 -0.013 0.000 1.016 35 V HN -0.746 7.387 8.190 -0.075 0.011 0.496 36 P HA -0.015 4.395 4.420 -0.010 0.005 0.241 36 P C 0.097 177.393 177.300 -0.006 0.000 1.191 36 P CA 1.565 64.656 63.100 -0.016 0.000 0.771 36 P CB 0.319 32.005 31.700 -0.024 0.000 0.929 37 D N -1.778 118.618 120.400 -0.006 0.000 2.363 37 D HA -0.096 4.544 4.640 -0.000 0.000 0.220 37 D C -0.053 176.248 176.300 0.001 0.000 0.994 37 D CA 0.692 54.691 54.000 -0.002 0.000 0.890 37 D CB -0.603 40.195 40.800 -0.003 0.000 0.906 37 D HN 0.209 8.509 8.370 -0.011 0.064 0.530 38 R N -0.356 120.145 120.500 0.002 0.000 2.539 38 R HA 0.104 4.447 4.340 0.005 0.000 0.275 38 R C -0.051 176.251 176.300 0.003 0.000 1.077 38 R CA -0.651 55.451 56.100 0.004 0.000 1.097 38 R CB 0.525 30.829 30.300 0.008 0.000 1.018 38 R HN -0.808 7.388 8.270 0.000 0.074 0.483 39 T N 4.601 119.156 114.554 0.003 0.000 2.867 39 T HA -0.078 4.274 4.350 0.003 0.000 0.290 39 T C -0.873 173.823 174.700 -0.006 0.000 1.025 39 T CA -0.324 61.777 62.100 0.001 0.000 1.146 39 T CB -0.219 68.650 68.868 0.001 0.000 1.024 39 T HN 0.007 8.250 8.240 0.004 0.000 0.519 40 P HA 0.055 4.464 4.420 -0.018 0.000 0.274 40 P C -1.320 175.957 177.300 -0.038 0.000 1.231 40 P CA -0.913 62.175 63.100 -0.019 0.000 0.790 40 P CB 0.950 32.644 31.700 -0.010 0.000 0.951 41 I N 1.447 121.977 120.570 -0.067 0.000 2.405 41 I HA 0.289 4.416 4.170 -0.071 0.000 0.280 41 I C -1.516 174.515 176.117 -0.143 0.000 1.027 41 I CA -4.309 56.936 61.300 -0.092 0.000 1.161 41 I CB -0.908 37.025 38.000 -0.110 0.000 1.300 41 I HN 0.019 8.189 8.210 -0.066 0.000 0.463 42 P HA 0.147 4.468 4.420 -0.504 -0.203 0.264 42 P C -0.589 176.523 177.300 -0.314 0.000 1.183 42 P CA -0.086 62.776 63.100 -0.397 0.000 0.763 42 P CB 0.386 31.815 31.700 -0.452 0.000 0.807 43 T N 4.218 118.568 114.554 -0.341 0.000 2.799 43 T HA 0.127 4.402 4.350 -0.125 0.000 0.286 43 T C -0.633 173.993 174.700 -0.124 0.000 0.973 43 T CA -0.881 61.113 62.100 -0.177 0.000 1.035 43 T CB 1.136 69.921 68.868 -0.139 0.000 0.932 43 T HN 0.898 8.755 8.240 -0.448 0.114 0.469 44 T N 0.538 115.084 114.554 -0.014 0.000 2.865 44 T HA 0.588 5.243 4.350 0.090 -0.251 0.294 44 T C -1.986 172.817 174.700 0.172 0.000 1.119 44 T CA -2.520 59.622 62.100 0.069 0.000 1.007 44 T CB 2.525 71.422 68.868 0.047 0.000 1.225 44 T HN -0.004 8.233 8.240 -0.005 0.000 0.515 45 Y N -0.613 119.675 120.300 -0.020 0.000 2.513 45 Y HA 0.244 4.766 4.550 -0.045 0.000 0.340 45 Y C -2.223 173.620 175.900 -0.094 0.000 1.055 45 Y CA -1.923 56.153 58.100 -0.041 0.000 1.020 45 Y CB 3.783 42.234 38.460 -0.014 0.000 1.301 45 Y HN -0.076 8.303 8.280 0.166 0.000 0.453 46 P HA 0.050 4.272 4.420 -0.330 0.000 0.262 46 P C -1.983 175.096 177.300 -0.368 0.000 1.455 46 P CA 0.343 63.224 63.100 -0.366 0.000 1.217 46 P CB -1.196 30.282 31.700 -0.369 0.000 1.625 47 E N 0.962 120.839 120.200 -0.539 0.000 2.411 47 E HA 0.034 3.937 4.350 -0.744 0.000 0.279 47 E C -2.216 173.835 176.600 -0.915 0.000 1.132 47 E CA -0.947 55.063 56.400 -0.650 0.000 0.876 47 E CB 1.627 31.208 29.700 -0.199 0.000 1.335 47 E HN -0.362 7.666 8.360 -0.554 0.000 0.436 48 F N -2.311 117.516 119.950 -0.205 0.000 2.576 48 F HA 0.431 5.130 4.527 0.040 -0.149 0.313 48 F C -0.847 174.731 175.800 -0.371 0.000 1.078 48 F CA -1.217 56.707 58.000 -0.127 0.000 0.921 48 F CB 2.694 41.657 39.000 -0.062 0.000 1.232 48 F HN 0.002 8.005 8.300 -0.496 0.000 0.459 49 Y N 1.420 121.907 120.300 0.311 0.000 2.361 49 Y HA 0.121 4.762 4.550 0.151 0.000 0.328 49 Y C -0.909 175.077 175.900 0.142 0.000 1.044 49 Y CA -0.217 57.991 58.100 0.180 0.000 1.085 49 Y CB 3.109 41.647 38.460 0.130 0.000 1.194 49 Y HN -0.184 8.367 8.280 0.451 0.000 0.438 50 D N 3.347 123.884 120.400 0.228 0.000 2.183 50 D HA -0.132 4.545 4.640 0.062 0.000 0.203 50 D C -0.355 175.944 176.300 -0.001 0.000 0.969 50 D CA 1.061 55.110 54.000 0.082 0.000 0.842 50 D CB 0.454 41.285 40.800 0.052 0.000 0.957 50 D HN 0.390 8.898 8.370 0.231 0.000 0.484 51 L N -0.563 120.692 121.223 0.054 0.000 2.305 51 L HA 0.158 4.444 4.340 -0.090 0.000 0.281 51 L C 0.868 177.692 176.870 -0.077 0.000 1.085 51 L CA -0.649 54.167 54.840 -0.039 0.000 0.813 51 L CB 0.914 42.960 42.059 -0.022 0.000 1.157 51 L HN -0.619 7.686 8.230 0.153 0.016 0.436 52 E N 4.895 124.982 120.200 -0.189 0.000 2.106 52 E HA -0.356 3.891 4.350 -0.172 0.000 0.192 52 E C 1.557 178.021 176.600 -0.226 0.000 0.984 52 E CA 2.712 58.933 56.400 -0.298 0.000 0.806 52 E CB -0.583 28.709 29.700 -0.680 0.000 0.750 52 E HN 0.672 8.905 8.360 -0.211 0.000 0.458 53 A N 0.197 122.906 122.820 -0.185 0.000 1.933 53 A HA -0.210 4.035 4.320 -0.125 0.000 0.218 53 A C 1.667 179.167 177.584 -0.141 0.000 1.175 53 A CA 2.866 54.822 52.037 -0.135 0.000 0.628 53 A CB -1.382 17.554 19.000 -0.107 0.000 0.814 53 A HN 0.165 8.196 8.150 -0.178 0.012 0.444 54 D N -1.787 118.510 120.400 -0.172 0.000 2.144 54 D HA -0.218 4.256 4.640 -0.276 0.000 0.199 54 D C 1.782 177.851 176.300 -0.385 0.000 0.984 54 D CA 2.755 56.566 54.000 -0.314 0.000 0.834 54 D CB -0.388 40.176 40.800 -0.394 0.000 0.955 54 D HN 0.051 8.330 8.370 -0.139 0.008 0.465 55 A N -0.864 121.827 122.820 -0.215 0.000 1.933 55 A HA -0.277 3.969 4.320 -0.123 0.000 0.218 55 A C 2.236 179.797 177.584 -0.038 0.000 1.175 55 A CA 3.085 55.081 52.037 -0.067 0.000 0.628 55 A CB -0.636 18.451 19.000 0.146 0.000 0.814 55 A HN -0.618 7.350 8.150 -0.137 0.099 0.444 56 E N -0.814 119.366 120.200 -0.034 0.000 2.051 56 E HA -0.375 4.001 4.350 0.042 0.000 0.192 56 E C 2.875 179.438 176.600 -0.061 0.000 0.991 56 E CA 3.122 59.517 56.400 -0.009 0.000 0.799 56 E CB -0.114 29.582 29.700 -0.006 0.000 0.748 56 E HN -0.427 7.793 8.360 -0.059 0.105 0.449 57 R N -1.354 119.082 120.500 -0.106 0.000 2.081 57 R HA -0.321 3.963 4.340 -0.093 0.000 0.235 57 R C 2.676 178.889 176.300 -0.146 0.000 1.131 57 R CA 3.445 59.473 56.100 -0.119 0.000 0.960 57 R CB 0.071 30.291 30.300 -0.134 0.000 0.856 57 R HN -0.687 7.509 8.270 -0.123 0.000 0.436 58 V N -0.541 119.258 119.914 -0.190 0.000 2.358 58 V HA -0.462 3.541 4.120 -0.196 0.000 0.246 58 V C 1.332 177.336 176.094 -0.151 0.000 1.047 58 V CA 4.234 66.419 62.300 -0.191 0.000 1.035 58 V CB -0.074 31.615 31.823 -0.222 0.000 0.658 58 V HN 0.061 8.113 8.190 -0.230 0.000 0.452 59 S N 0.675 116.319 115.700 -0.093 0.000 2.383 59 S HA -0.326 4.107 4.470 -0.062 0.000 0.229 59 S C 1.960 176.492 174.600 -0.113 0.000 1.030 59 S CA 3.926 62.085 58.200 -0.068 0.000 1.002 59 S CB -0.394 62.802 63.200 -0.007 0.000 0.829 59 S HN 0.308 8.455 8.310 -0.078 0.116 0.467 60 I N 1.915 122.416 120.570 -0.115 0.000 2.179 60 I HA -0.484 3.607 4.170 -0.133 0.000 0.242 60 I C 1.580 177.572 176.117 -0.209 0.000 1.088 60 I CA 3.976 65.191 61.300 -0.142 0.000 1.357 60 I CB -0.452 37.481 38.000 -0.112 0.000 1.051 60 I HN -0.607 7.535 8.210 -0.100 0.008 0.409 61 A N -0.731 121.966 122.820 -0.206 0.000 1.930 61 A HA -0.275 3.900 4.320 -0.242 0.000 0.217 61 A C 1.798 179.208 177.584 -0.291 0.000 1.175 61 A CA 3.087 54.980 52.037 -0.240 0.000 0.627 61 A CB -0.919 17.952 19.000 -0.216 0.000 0.815 61 A HN -0.350 7.622 8.150 -0.180 0.070 0.443 62 C N -1.023 118.091 119.300 -0.311 0.000 2.453 62 C HA -0.373 3.790 4.460 -0.495 0.000 0.277 62 C C 1.509 176.383 174.990 -0.195 0.000 1.262 62 C CA 2.603 61.418 59.018 -0.339 0.000 1.718 62 C CB -1.215 26.359 27.740 -0.276 0.000 2.031 62 C HN 0.517 8.405 8.230 -0.271 0.180 0.480 63 A N 0.441 123.150 122.820 -0.185 0.000 1.892 63 A HA -0.470 3.775 4.320 -0.125 0.000 0.218 63 A C 1.585 179.036 177.584 -0.222 0.000 1.188 63 A CA 3.611 55.548 52.037 -0.168 0.000 0.631 63 A CB -0.774 18.132 19.000 -0.156 0.000 0.822 63 A HN 0.709 8.635 8.150 -0.185 0.113 0.447 64 K N -1.687 118.486 120.400 -0.379 0.000 2.057 64 K HA -0.290 3.599 4.320 -0.719 0.000 0.207 64 K C 2.462 178.964 176.600 -0.163 0.000 1.049 64 K CA 3.436 59.387 56.287 -0.561 0.000 0.931 64 K CB -0.111 31.879 32.500 -0.850 0.000 0.714 64 K HN -0.719 7.303 8.250 -0.379 0.000 0.440 65 I N 0.567 121.052 120.570 -0.141 0.000 2.226 65 I HA -0.485 3.683 4.170 -0.002 0.000 0.245 65 I C 1.970 178.095 176.117 0.014 0.000 1.100 65 I CA 4.216 65.495 61.300 -0.036 0.000 1.374 65 I CB -0.189 37.780 38.000 -0.051 0.000 1.057 65 I HN -0.311 7.706 8.210 -0.205 0.070 0.413 66 I N 0.284 120.852 120.570 -0.003 0.000 2.226 66 I HA -0.438 3.763 4.170 0.053 0.000 0.245 66 I C 2.471 178.585 176.117 -0.005 0.000 1.100 66 I CA 2.728 64.037 61.300 0.014 0.000 1.374 66 I CB -1.315 36.676 38.000 -0.015 0.000 1.057 66 I HN 0.428 8.501 8.210 -0.045 0.110 0.413 67 I N 1.179 121.719 120.570 -0.050 0.000 2.179 67 I HA -0.632 3.421 4.170 -0.195 0.000 0.242 67 I C 1.888 178.001 176.117 -0.007 0.000 1.088 67 I CA 4.945 66.180 61.300 -0.109 0.000 1.357 67 I CB -0.431 37.490 38.000 -0.131 0.000 1.051 67 I HN 0.288 8.460 8.210 -0.064 0.000 0.409 68 D N 0.370 120.814 120.400 0.072 0.000 2.097 68 D HA -0.230 4.454 4.640 0.074 0.000 0.197 68 D C 2.716 179.052 176.300 0.060 0.000 0.984 68 D CA 3.605 57.656 54.000 0.084 0.000 0.826 68 D CB -0.656 40.215 40.800 0.119 0.000 0.973 68 D HN 0.102 8.526 8.370 0.090 0.000 0.460 69 S N 0.079 115.815 115.700 0.059 0.000 2.382 69 S HA -0.320 4.173 4.470 0.038 0.000 0.228 69 S C 1.960 176.587 174.600 0.044 0.000 1.027 69 S CA 3.594 61.823 58.200 0.049 0.000 0.991 69 S CB 0.124 63.356 63.200 0.054 0.000 0.823 69 S HN 0.479 8.706 8.310 0.059 0.118 0.469 70 H N 3.752 122.799 119.070 -0.038 0.000 2.319 70 H HA -0.285 4.327 4.556 -0.058 -0.091 0.299 70 H C 2.110 177.428 175.328 -0.018 0.000 1.092 70 H CA 3.623 59.640 56.048 -0.051 0.000 1.302 70 H CB 0.122 29.830 29.762 -0.091 0.000 1.373 70 H HN -0.086 8.158 8.280 0.136 0.118 0.497 71 L N -2.348 118.889 121.223 0.023 0.000 2.046 71 L HA -0.359 3.964 4.340 -0.028 0.000 0.208 71 L C 1.799 178.650 176.870 -0.032 0.000 1.077 71 L CA 2.739 57.574 54.840 -0.009 0.000 0.747 71 L CB -0.220 41.865 42.059 0.043 0.000 0.896 71 L HN -0.572 7.715 8.230 0.096 0.000 0.432 72 D N -2.490 117.903 120.400 -0.012 0.000 2.165 72 D HA 0.062 4.700 4.640 -0.004 0.000 0.213 72 D C 0.405 176.697 176.300 -0.012 0.000 0.983 72 D CA 1.546 55.544 54.000 -0.005 0.000 0.881 72 D CB 0.410 41.217 40.800 0.012 0.000 1.028 72 D HN -0.468 7.906 8.370 0.006 0.000 0.457 73 R N -1.090 119.405 120.500 -0.010 0.000 2.441 73 R HA 0.100 4.449 4.340 0.016 0.000 0.284 73 R C 0.055 176.343 176.300 -0.021 0.000 1.070 73 R CA -0.500 55.600 56.100 0.000 0.000 1.047 73 R CB 0.854 31.158 30.300 0.006 0.000 1.016 73 R HN -0.056 8.129 8.270 -0.002 0.084 0.477 74 H N 4.360 123.377 119.070 -0.089 0.000 2.799 74 H HA -0.005 4.426 4.556 -0.209 0.000 0.225 74 H C -0.447 174.846 175.328 -0.059 0.000 1.904 74 H CA -0.503 55.476 56.048 -0.116 0.000 1.344 74 H CB -1.607 28.105 29.762 -0.083 0.000 1.744 74 H HN 0.320 8.667 8.280 0.111 0.000 0.542 75 D N 2.582 122.853 120.400 -0.216 0.000 2.363 75 D HA -0.091 4.482 4.640 -0.112 0.000 0.226 75 D C -0.807 175.365 176.300 -0.213 0.000 1.020 75 D CA 0.059 53.971 54.000 -0.148 0.000 0.892 75 D CB 0.331 41.105 40.800 -0.044 0.000 0.900 75 D HN -0.395 7.818 8.370 -0.167 0.057 0.531 76 Q N -3.154 116.397 119.800 -0.415 0.000 2.402 76 Q HA -0.222 3.962 4.340 -0.260 0.000 0.332 76 Q C -1.253 174.732 176.000 -0.025 0.000 1.302 76 Q CA 0.513 56.154 55.803 -0.270 0.000 0.931 76 Q CB -0.413 28.159 28.738 -0.277 0.000 1.031 76 Q HN -0.204 7.599 8.270 -0.644 0.081 0.302 77 G N 1.089 109.949 108.800 0.100 0.000 3.320 77 G HA2 0.001 3.929 3.960 -0.053 0.000 0.180 77 G HA3 0.001 3.926 3.960 -0.058 0.000 0.180 77 G C -1.408 173.353 174.900 -0.232 0.000 1.267 77 G CA 0.575 45.641 45.100 -0.058 0.000 0.822 77 G HN -0.196 8.303 8.290 0.348 0.000 0.681 78 L N 1.148 121.927 121.223 -0.740 0.000 2.805 78 L HA 0.395 4.629 4.340 -0.359 -0.109 0.237 78 L C 0.128 176.732 176.870 -0.444 0.000 1.252 78 L CA -1.018 53.388 54.840 -0.724 0.000 1.064 78 L CB -0.307 41.209 42.059 -0.905 0.000 1.361 78 L HN -0.590 6.915 8.230 -1.209 0.000 0.474 79 A N -0.566 122.221 122.820 -0.054 0.000 1.933 79 A HA -0.194 4.344 4.320 0.363 0.000 0.218 79 A C 2.092 179.726 177.584 0.083 0.000 1.175 79 A CA 2.745 54.894 52.037 0.186 0.000 0.628 79 A CB -0.143 18.966 19.000 0.182 0.000 0.814 79 A HN -0.054 7.960 8.150 -0.030 0.118 0.444 80 D N -1.479 118.934 120.400 0.021 0.000 2.178 80 D HA -0.255 4.404 4.640 0.033 0.000 0.201 80 D C 0.910 177.225 176.300 0.024 0.000 0.980 80 D CA 2.246 56.258 54.000 0.020 0.000 0.842 80 D CB -0.866 39.934 40.800 -0.000 0.000 0.948 80 D HN 0.173 8.523 8.370 -0.011 0.013 0.472 81 L N -2.758 118.473 121.223 0.014 0.000 2.599 81 L HA 0.054 4.418 4.340 0.041 0.000 0.230 81 L C 0.017 176.942 176.870 0.092 0.000 1.141 81 L CA 0.182 55.050 54.840 0.048 0.000 0.877 81 L CB 0.177 42.273 42.059 0.061 0.000 1.009 81 L HN -0.816 7.273 8.230 -0.028 0.124 0.447 82 G N 0.000 108.862 108.800 0.103 0.000 5.446 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 4.054 3.960 0.157 0.000 0.244 82 G CA 0.000 45.179 45.100 0.131 0.000 0.502 82 G HN 0.000 8.133 8.290 0.089 0.210 0.925