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 2gl2_1_A DATA FIRST_RESID 4 DATA SEQUENCE AASLVGELQA LDAEYQNLAN QEEARFNEER AQADAARQAL AQNEQVYNEL DATA SEQUENCE SQRAQRLQAE AXXXXXXSQY QELASKYEDA LKKLEAEMEQ QKAVISDFEK DATA SEQUENCE IQALRAGNL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.003 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 4 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 5 A N 0.534 123.352 122.820 -0.002 0.000 1.824 5 A HA 0.029 4.355 4.320 0.009 0.000 0.215 5 A C 2.216 179.799 177.584 -0.001 0.000 1.209 5 A CA 2.431 54.467 52.037 -0.001 0.000 0.614 5 A CB -0.827 18.173 19.000 -0.001 0.000 0.852 5 A HN 0.877 nan 8.150 nan 0.000 0.447 6 S N -0.755 114.944 115.700 -0.001 0.000 2.461 6 S HA -0.030 4.446 4.470 0.009 0.000 0.228 6 S C 1.772 176.371 174.600 -0.002 0.000 1.005 6 S CA 0.916 59.115 58.200 -0.001 0.000 0.942 6 S CB -0.304 62.896 63.200 -0.000 0.000 0.776 6 S HN 0.419 nan 8.310 nan 0.000 0.514 7 L N 1.717 122.938 121.223 -0.003 0.000 2.046 7 L HA -0.026 4.320 4.340 0.009 0.000 0.208 7 L C 2.174 179.041 176.870 -0.005 0.000 1.077 7 L CA 1.570 56.407 54.840 -0.005 0.000 0.747 7 L CB -0.747 41.309 42.059 -0.006 0.000 0.896 7 L HN 0.115 nan 8.230 nan 0.000 0.432 8 V N -0.144 119.767 119.914 -0.004 0.000 2.343 8 V HA -0.221 3.904 4.120 0.009 0.000 0.247 8 V C 2.507 178.599 176.094 -0.002 0.000 1.051 8 V CA 1.851 64.149 62.300 -0.004 0.000 1.036 8 V CB -1.189 30.632 31.823 -0.003 0.000 0.654 8 V HN 0.652 nan 8.190 nan 0.000 0.451 9 G N -1.144 107.656 108.800 -0.001 0.000 2.404 9 G HA2 -0.277 3.689 3.960 0.009 0.000 0.215 9 G HA3 -0.277 3.689 3.960 0.009 0.000 0.215 9 G C 1.511 176.413 174.900 0.002 0.000 1.174 9 G CA 0.875 45.976 45.100 0.002 0.000 0.780 9 G HN 0.553 nan 8.290 nan 0.000 0.537 10 E N 0.141 120.342 120.200 0.001 0.000 2.058 10 E HA -0.108 4.247 4.350 0.009 0.000 0.194 10 E C 2.506 179.106 176.600 0.000 0.000 0.997 10 E CA 0.705 57.105 56.400 0.002 0.000 0.801 10 E CB -0.256 29.444 29.700 -0.000 0.000 0.746 10 E HN 0.413 nan 8.360 nan 0.000 0.450 11 L N 0.423 121.643 121.223 -0.005 0.000 2.189 11 L HA -0.244 4.101 4.340 0.009 0.000 0.214 11 L C 2.574 179.442 176.870 -0.004 0.000 1.097 11 L CA 1.367 56.201 54.840 -0.010 0.000 0.764 11 L CB -0.409 41.641 42.059 -0.015 0.000 0.900 11 L HN 0.314 nan 8.230 nan 0.000 0.436 12 Q N -0.742 119.059 119.800 0.002 0.000 2.212 12 Q HA -0.043 4.302 4.340 0.009 0.000 0.199 12 Q C 2.446 178.456 176.000 0.016 0.000 0.950 12 Q CA 1.081 56.890 55.803 0.009 0.000 0.863 12 Q CB -0.054 28.689 28.738 0.008 0.000 0.944 12 Q HN 0.520 nan 8.270 nan 0.000 0.465 13 A N 1.276 124.104 122.820 0.014 0.000 1.898 13 A HA -0.114 4.211 4.320 0.009 0.000 0.216 13 A C 2.069 179.670 177.584 0.029 0.000 1.181 13 A CA 0.951 53.000 52.037 0.019 0.000 0.620 13 A CB -0.587 18.422 19.000 0.015 0.000 0.819 13 A HN 0.253 nan 8.150 nan 0.000 0.442 14 L N -0.597 120.641 121.223 0.024 0.000 2.141 14 L HA -0.164 4.182 4.340 0.009 0.000 0.209 14 L C 2.333 179.239 176.870 0.061 0.000 1.094 14 L CA 1.567 56.427 54.840 0.034 0.000 0.763 14 L CB -0.567 41.497 42.059 0.008 0.000 0.908 14 L HN 0.455 nan 8.230 nan 0.000 0.437 15 D N 0.320 120.746 120.400 0.044 0.000 2.097 15 D HA -0.180 4.465 4.640 0.009 0.000 0.195 15 D C 2.179 178.550 176.300 0.119 0.000 0.989 15 D CA 1.476 55.520 54.000 0.074 0.000 0.827 15 D CB 0.164 40.988 40.800 0.040 0.000 0.966 15 D HN 0.214 nan 8.370 nan 0.000 0.456 16 A N 0.482 123.346 122.820 0.074 0.000 1.865 16 A HA -0.249 4.077 4.320 0.009 0.000 0.217 16 A C 2.208 179.834 177.584 0.069 0.000 1.191 16 A CA 2.116 54.189 52.037 0.061 0.000 0.623 16 A CB -1.087 17.936 19.000 0.038 0.000 0.826 16 A HN 0.452 nan 8.150 nan 0.000 0.444 17 E N -1.637 118.607 120.200 0.073 0.000 2.097 17 E HA -0.284 4.071 4.350 0.009 0.000 0.196 17 E C 1.849 178.506 176.600 0.094 0.000 1.000 17 E CA 1.777 58.219 56.400 0.070 0.000 0.804 17 E CB -0.368 29.374 29.700 0.070 0.000 0.740 17 E HN 0.735 nan 8.360 nan 0.000 0.454 18 Y N 0.971 121.272 120.300 0.002 0.000 2.145 18 Y HA -0.276 4.280 4.550 0.009 0.000 0.286 18 Y C 2.439 178.340 175.900 0.001 0.000 1.145 18 Y CA 1.927 60.027 58.100 0.001 0.000 1.148 18 Y CB 0.059 38.519 38.460 -0.001 0.000 0.981 18 Y HN 0.108 nan 8.280 nan 0.000 0.507 19 Q N 0.255 120.083 119.800 0.047 0.000 2.061 19 Q HA -0.260 4.085 4.340 0.009 0.000 0.204 19 Q C 2.008 177.959 176.000 -0.083 0.000 0.984 19 Q CA 1.682 57.463 55.803 -0.036 0.000 0.846 19 Q CB -0.935 27.824 28.738 0.035 0.000 0.902 19 Q HN 0.613 nan 8.270 nan 0.000 0.421 20 N N 0.655 119.329 118.700 -0.042 0.000 2.188 20 N HA -0.139 4.606 4.740 0.009 0.000 0.184 20 N C 1.889 177.359 175.510 -0.068 0.000 1.018 20 N CA 0.607 53.633 53.050 -0.039 0.000 0.858 20 N CB 0.087 38.567 38.487 -0.012 0.000 0.989 20 N HN 0.133 nan 8.380 nan 0.000 0.426 21 L N 1.530 122.696 121.223 -0.095 0.000 2.046 21 L HA -0.012 4.333 4.340 0.009 0.000 0.208 21 L C 2.375 179.144 176.870 -0.169 0.000 1.077 21 L CA 1.756 56.529 54.840 -0.111 0.000 0.747 21 L CB -0.890 41.107 42.059 -0.102 0.000 0.896 21 L HN 0.165 nan 8.230 nan 0.000 0.432 22 A N -0.483 122.164 122.820 -0.288 0.000 1.902 22 A HA -0.203 4.123 4.320 0.009 0.000 0.217 22 A C 2.105 179.605 177.584 -0.140 0.000 1.181 22 A CA 1.787 53.657 52.037 -0.279 0.000 0.623 22 A CB -0.747 18.021 19.000 -0.386 0.000 0.818 22 A HN 0.594 nan 8.150 nan 0.000 0.443 23 N N -0.109 118.528 118.700 -0.106 0.000 2.120 23 N HA -0.158 4.587 4.740 0.009 0.000 0.188 23 N C 1.933 177.426 175.510 -0.028 0.000 1.024 23 N CA 1.504 54.523 53.050 -0.051 0.000 0.852 23 N CB -0.459 38.006 38.487 -0.037 0.000 1.003 23 N HN 0.636 nan 8.380 nan 0.000 0.424 24 Q N 0.472 120.252 119.800 -0.033 0.000 2.061 24 Q HA -0.209 4.137 4.340 0.009 0.000 0.204 24 Q C 1.960 177.963 176.000 0.005 0.000 0.984 24 Q CA 1.679 57.475 55.803 -0.011 0.000 0.846 24 Q CB -0.137 28.593 28.738 -0.014 0.000 0.902 24 Q HN 0.524 nan 8.270 nan 0.000 0.421 25 E N 1.246 121.439 120.200 -0.012 0.000 2.110 25 E HA -0.243 4.112 4.350 0.009 0.000 0.193 25 E C 1.656 178.288 176.600 0.053 0.000 0.988 25 E CA 1.753 58.159 56.400 0.010 0.000 0.804 25 E CB -0.276 29.406 29.700 -0.030 0.000 0.745 25 E HN 0.392 nan 8.360 nan 0.000 0.458 26 E N -0.104 120.114 120.200 0.029 0.000 2.150 26 E HA -0.135 4.221 4.350 0.009 0.000 0.193 26 E C 1.897 178.572 176.600 0.125 0.000 0.985 26 E CA 0.968 57.413 56.400 0.075 0.000 0.814 26 E CB -0.213 29.503 29.700 0.028 0.000 0.752 26 E HN 0.436 nan 8.360 nan 0.000 0.466 27 A N 1.081 123.945 122.820 0.074 0.000 1.929 27 A HA -0.070 4.255 4.320 0.009 0.000 0.216 27 A C 2.173 179.799 177.584 0.070 0.000 1.176 27 A CA 0.622 52.694 52.037 0.059 0.000 0.628 27 A CB -0.252 18.765 19.000 0.028 0.000 0.816 27 A HN 0.044 nan 8.150 nan 0.000 0.444 28 R N -1.230 119.323 120.500 0.089 0.000 2.075 28 R HA -0.080 4.266 4.340 0.009 0.000 0.232 28 R C 1.861 178.248 176.300 0.146 0.000 1.126 28 R CA 1.517 57.672 56.100 0.092 0.000 0.963 28 R CB -0.914 29.442 30.300 0.092 0.000 0.858 28 R HN 0.562 nan 8.270 nan 0.000 0.435 29 F N 1.704 121.685 119.950 0.052 0.000 2.171 29 F HA -0.162 4.370 4.527 0.009 0.000 0.300 29 F C 1.644 177.504 175.800 0.098 0.000 1.090 29 F CA 1.797 59.866 58.000 0.114 0.000 1.293 29 F CB -0.316 38.747 39.000 0.106 0.000 1.013 29 F HN 0.119 nan 8.300 nan 0.000 0.486 30 N N -0.329 118.418 118.700 0.079 0.000 2.135 30 N HA -0.203 4.543 4.740 0.009 0.000 0.186 30 N C 1.724 177.139 175.510 -0.158 0.000 1.027 30 N CA 0.977 53.984 53.050 -0.071 0.000 0.849 30 N CB -0.293 38.211 38.487 0.029 0.000 1.002 30 N HN 0.178 nan 8.380 nan 0.000 0.425 31 E N 1.854 122.001 120.200 -0.087 0.000 2.130 31 E HA -0.213 4.143 4.350 0.009 0.000 0.196 31 E C 1.407 177.895 176.600 -0.186 0.000 0.998 31 E CA 1.506 57.844 56.400 -0.104 0.000 0.806 31 E CB -0.074 29.597 29.700 -0.048 0.000 0.738 31 E HN 0.383 nan 8.360 nan 0.000 0.459 32 E N -0.388 119.685 120.200 -0.211 0.000 2.150 32 E HA -0.145 4.211 4.350 0.009 0.000 0.193 32 E C 2.212 178.325 176.600 -0.813 0.000 0.985 32 E CA 0.804 57.014 56.400 -0.317 0.000 0.814 32 E CB -0.104 29.542 29.700 -0.089 0.000 0.752 32 E HN 0.174 nan 8.360 nan 0.000 0.466 33 R N 0.742 120.662 120.500 -0.966 0.000 2.073 33 R HA -0.062 4.283 4.340 0.009 0.000 0.229 33 R C 2.269 178.152 176.300 -0.695 0.000 1.120 33 R CA 1.177 56.490 56.100 -1.311 0.000 0.967 33 R CB -0.150 29.704 30.300 -0.742 0.000 0.862 33 R HN 0.109 nan 8.270 nan 0.000 0.436 34 A N 0.881 123.452 122.820 -0.416 0.000 1.908 34 A HA -0.225 4.101 4.320 0.009 0.000 0.218 34 A C 2.048 179.486 177.584 -0.244 0.000 1.181 34 A CA 1.548 53.431 52.037 -0.257 0.000 0.627 34 A CB -0.527 18.371 19.000 -0.171 0.000 0.818 34 A HN 0.508 nan 8.150 nan 0.000 0.445 35 Q N -0.834 118.807 119.800 -0.266 0.000 2.170 35 Q HA -0.083 4.262 4.340 0.009 0.000 0.203 35 Q C 2.361 178.234 176.000 -0.211 0.000 0.976 35 Q CA 1.287 56.969 55.803 -0.201 0.000 0.858 35 Q CB -0.339 28.295 28.738 -0.172 0.000 0.907 35 Q HN 0.705 nan 8.270 nan 0.000 0.433 36 A N 1.205 123.823 122.820 -0.337 0.000 1.929 36 A HA -0.169 4.157 4.320 0.009 0.000 0.216 36 A C 1.564 179.044 177.584 -0.173 0.000 1.176 36 A CA 1.364 53.246 52.037 -0.258 0.000 0.628 36 A CB -0.187 18.578 19.000 -0.392 0.000 0.816 36 A HN 0.200 nan 8.150 nan 0.000 0.444 37 D N 0.430 120.706 120.400 -0.206 0.000 2.144 37 D HA -0.066 4.579 4.640 0.009 0.000 0.199 37 D C 2.207 178.455 176.300 -0.087 0.000 0.984 37 D CA 1.458 55.387 54.000 -0.119 0.000 0.834 37 D CB -0.406 40.324 40.800 -0.117 0.000 0.955 37 D HN 0.414 nan 8.370 nan 0.000 0.465 38 A N 1.170 123.931 122.820 -0.099 0.000 1.933 38 A HA -0.075 4.250 4.320 0.009 0.000 0.218 38 A C 2.333 179.883 177.584 -0.056 0.000 1.175 38 A CA 2.192 54.186 52.037 -0.071 0.000 0.628 38 A CB -0.637 18.318 19.000 -0.075 0.000 0.814 38 A HN 0.241 nan 8.150 nan 0.000 0.444 39 A N -0.162 122.620 122.820 -0.065 0.000 1.902 39 A HA -0.161 4.165 4.320 0.009 0.000 0.217 39 A C 2.253 179.819 177.584 -0.031 0.000 1.181 39 A CA 1.556 53.566 52.037 -0.045 0.000 0.623 39 A CB -0.447 18.526 19.000 -0.046 0.000 0.818 39 A HN 0.556 nan 8.150 nan 0.000 0.443 40 R N -1.041 119.441 120.500 -0.030 0.000 2.075 40 R HA -0.136 4.210 4.340 0.009 0.000 0.232 40 R C 2.530 178.820 176.300 -0.016 0.000 1.126 40 R CA 1.568 57.658 56.100 -0.017 0.000 0.963 40 R CB -0.301 29.993 30.300 -0.010 0.000 0.858 40 R HN 0.741 nan 8.270 nan 0.000 0.435 41 Q N 0.351 120.138 119.800 -0.022 0.000 2.050 41 Q HA -0.139 4.207 4.340 0.009 0.000 0.202 41 Q C 2.088 178.081 176.000 -0.013 0.000 0.980 41 Q CA 1.833 57.626 55.803 -0.017 0.000 0.840 41 Q CB -0.082 28.643 28.738 -0.022 0.000 0.898 41 Q HN 0.380 nan 8.270 nan 0.000 0.424 42 A N 0.456 123.267 122.820 -0.016 0.000 1.877 42 A HA -0.181 4.145 4.320 0.009 0.000 0.216 42 A C 1.994 179.573 177.584 -0.007 0.000 1.186 42 A CA 1.422 53.452 52.037 -0.011 0.000 0.620 42 A CB -0.894 18.097 19.000 -0.014 0.000 0.822 42 A HN 0.501 nan 8.150 nan 0.000 0.443 43 L N -0.044 121.171 121.223 -0.013 0.000 2.012 43 L HA -0.115 4.231 4.340 0.009 0.000 0.210 43 L C 2.615 179.478 176.870 -0.011 0.000 1.073 43 L CA 2.435 57.265 54.840 -0.016 0.000 0.748 43 L CB -0.893 41.154 42.059 -0.020 0.000 0.891 43 L HN 0.345 nan 8.230 nan 0.000 0.431 44 A N -0.904 121.912 122.820 -0.007 0.000 1.883 44 A HA -0.294 4.031 4.320 0.009 0.000 0.217 44 A C 2.196 179.784 177.584 0.006 0.000 1.186 44 A CA 2.083 54.119 52.037 -0.002 0.000 0.624 44 A CB -0.733 18.266 19.000 -0.001 0.000 0.822 44 A HN 0.707 nan 8.150 nan 0.000 0.444 45 Q N -0.519 119.285 119.800 0.007 0.000 2.124 45 Q HA -0.176 4.170 4.340 0.009 0.000 0.202 45 Q C 1.908 177.924 176.000 0.027 0.000 0.977 45 Q CA 1.602 57.414 55.803 0.015 0.000 0.850 45 Q CB -0.314 28.431 28.738 0.011 0.000 0.901 45 Q HN 0.805 nan 8.270 nan 0.000 0.429 46 N N 0.126 118.841 118.700 0.024 0.000 2.188 46 N HA -0.144 4.602 4.740 0.009 0.000 0.184 46 N C 1.641 177.189 175.510 0.065 0.000 1.018 46 N CA 0.422 53.498 53.050 0.044 0.000 0.858 46 N CB 0.125 38.627 38.487 0.025 0.000 0.989 46 N HN 0.170 nan 8.380 nan 0.000 0.426 47 E N 1.037 121.255 120.200 0.029 0.000 2.085 47 E HA -0.229 4.127 4.350 0.009 0.000 0.194 47 E C 1.912 178.563 176.600 0.085 0.000 0.994 47 E CA 1.158 57.579 56.400 0.034 0.000 0.801 47 E CB -0.132 29.570 29.700 0.002 0.000 0.743 47 E HN 0.319 nan 8.360 nan 0.000 0.453 48 Q N 0.301 120.136 119.800 0.058 0.000 2.124 48 Q HA -0.087 4.258 4.340 0.009 0.000 0.202 48 Q C 2.134 178.172 176.000 0.062 0.000 0.977 48 Q CA 1.028 56.862 55.803 0.052 0.000 0.850 48 Q CB -0.003 28.754 28.738 0.032 0.000 0.901 48 Q HN 0.085 nan 8.270 nan 0.000 0.429 49 V N -0.215 119.745 119.914 0.075 0.000 2.591 49 V HA -0.187 3.939 4.120 0.009 0.000 0.249 49 V C 1.778 177.930 176.094 0.097 0.000 1.053 49 V CA 1.624 63.968 62.300 0.072 0.000 1.068 49 V CB -0.676 31.191 31.823 0.072 0.000 0.689 49 V HN 0.434 nan 8.190 nan 0.000 0.462 50 Y N 1.885 122.187 120.300 0.003 0.000 2.200 50 Y HA -0.190 4.364 4.550 0.005 0.000 0.290 50 Y C 2.513 178.404 175.900 -0.015 0.000 1.137 50 Y CA 1.898 59.998 58.100 0.001 0.000 1.163 50 Y CB -0.197 38.267 38.460 0.006 0.000 0.988 50 Y HN 0.271 nan 8.280 nan 0.000 0.518 51 N N 0.659 119.469 118.700 0.183 0.000 2.084 51 N HA -0.178 4.568 4.740 0.009 0.000 0.190 51 N C 1.678 177.163 175.510 -0.041 0.000 1.030 51 N CA 1.994 55.088 53.050 0.074 0.000 0.849 51 N CB -0.446 38.095 38.487 0.091 0.000 1.012 51 N HN 0.566 nan 8.380 nan 0.000 0.423 52 E N 0.083 120.263 120.200 -0.033 0.000 2.072 52 E HA -0.094 4.261 4.350 0.009 0.000 0.191 52 E C 1.707 178.221 176.600 -0.143 0.000 0.985 52 E CA 0.584 56.943 56.400 -0.067 0.000 0.801 52 E CB -0.048 29.630 29.700 -0.038 0.000 0.750 52 E HN 0.087 nan 8.360 nan 0.000 0.452 53 L N 0.951 122.071 121.223 -0.171 0.000 2.156 53 L HA -0.132 4.214 4.340 0.009 0.000 0.208 53 L C 2.470 179.103 176.870 -0.395 0.000 1.095 53 L CA 1.709 56.366 54.840 -0.305 0.000 0.770 53 L CB -0.637 41.310 42.059 -0.186 0.000 0.914 53 L HN 0.114 nan 8.230 nan 0.000 0.439 54 S N -1.808 113.670 115.700 -0.370 0.000 2.402 54 S HA -0.245 4.230 4.470 0.009 0.000 0.229 54 S C 1.925 176.380 174.600 -0.240 0.000 1.021 54 S CA 0.977 58.957 58.200 -0.368 0.000 0.974 54 S CB -0.507 62.405 63.200 -0.480 0.000 0.800 54 S HN 0.546 nan 8.310 nan 0.000 0.484 55 Q N 1.437 121.120 119.800 -0.194 0.000 2.046 55 Q HA -0.109 4.237 4.340 0.009 0.000 0.200 55 Q C 2.514 178.420 176.000 -0.156 0.000 0.975 55 Q CA 1.217 56.939 55.803 -0.134 0.000 0.836 55 Q CB -0.168 28.512 28.738 -0.096 0.000 0.896 55 Q HN 0.659 nan 8.270 nan 0.000 0.428 56 R N -0.327 120.036 120.500 -0.227 0.000 2.105 56 R HA -0.157 4.189 4.340 0.009 0.000 0.239 56 R C 2.043 178.185 176.300 -0.263 0.000 1.135 56 R CA 1.331 57.276 56.100 -0.258 0.000 0.967 56 R CB -0.268 29.796 30.300 -0.394 0.000 0.861 56 R HN 0.304 nan 8.270 nan 0.000 0.442 57 A N 0.521 123.140 122.820 -0.336 0.000 1.930 57 A HA -0.162 4.163 4.320 0.009 0.000 0.217 57 A C 2.026 179.569 177.584 -0.069 0.000 1.175 57 A CA 1.159 53.091 52.037 -0.176 0.000 0.627 57 A CB -0.367 18.549 19.000 -0.140 0.000 0.815 57 A HN 0.472 nan 8.150 nan 0.000 0.443 58 Q N -0.744 119.003 119.800 -0.089 0.000 2.096 58 Q HA -0.164 4.182 4.340 0.009 0.000 0.204 58 Q C 2.375 178.356 176.000 -0.031 0.000 0.982 58 Q CA 1.539 57.311 55.803 -0.051 0.000 0.850 58 Q CB -0.162 28.541 28.738 -0.058 0.000 0.901 58 Q HN 0.583 nan 8.270 nan 0.000 0.422 59 R N 0.120 120.599 120.500 -0.036 0.000 2.092 59 R HA -0.078 4.267 4.340 0.009 0.000 0.231 59 R C 2.270 178.579 176.300 0.016 0.000 1.119 59 R CA 0.864 56.954 56.100 -0.017 0.000 0.970 59 R CB -0.165 30.126 30.300 -0.016 0.000 0.864 59 R HN 0.266 nan 8.270 nan 0.000 0.440 60 L N 0.173 121.430 121.223 0.058 0.000 2.093 60 L HA -0.202 4.144 4.340 0.009 0.000 0.208 60 L C 2.593 179.534 176.870 0.118 0.000 1.085 60 L CA 1.108 56.045 54.840 0.162 0.000 0.755 60 L CB -0.324 41.846 42.059 0.185 0.000 0.904 60 L HN 0.140 nan 8.230 nan 0.000 0.435 61 Q N 0.798 120.635 119.800 0.061 0.000 2.079 61 Q HA -0.060 4.286 4.340 0.009 0.000 0.200 61 Q C 1.771 177.775 176.000 0.008 0.000 0.974 61 Q CA 1.549 57.378 55.803 0.042 0.000 0.840 61 Q CB -0.293 28.462 28.738 0.028 0.000 0.898 61 Q HN 0.391 nan 8.270 nan 0.000 0.430 62 A N 0.752 123.564 122.820 -0.013 0.000 2.081 62 A HA 0.018 4.344 4.320 0.009 0.000 0.213 62 A C -0.623 176.919 177.584 -0.070 0.000 1.374 62 A CA 0.403 52.420 52.037 -0.035 0.000 1.203 62 A CB -0.727 18.252 19.000 -0.035 0.000 0.786 62 A HN 0.376 nan 8.150 nan 0.000 0.535 63 E N -1.233 118.916 120.200 -0.085 0.000 2.331 63 E HA 0.703 5.058 4.350 0.009 0.000 0.275 63 E C -0.595 175.943 176.600 -0.104 0.000 0.895 63 E CA -0.394 55.907 56.400 -0.165 0.000 0.753 63 E CB 2.145 31.612 29.700 -0.389 0.000 1.216 63 E HN 0.398 nan 8.360 nan 0.000 0.434 72 Q N 0.728 120.547 119.800 0.032 0.000 2.077 72 Q HA -0.125 4.220 4.340 0.009 0.000 0.206 72 Q C 1.252 177.204 176.000 -0.080 0.000 0.989 72 Q CA 2.487 58.248 55.803 -0.068 0.000 0.853 72 Q CB -0.556 28.076 28.738 -0.176 0.000 0.907 72 Q HN 0.776 nan 8.270 nan 0.000 0.418 73 Y N 0.948 121.257 120.300 0.015 0.000 2.224 73 Y HA -0.232 4.323 4.550 0.007 0.000 0.289 73 Y C 2.364 178.279 175.900 0.024 0.000 1.146 73 Y CA 1.363 59.476 58.100 0.022 0.000 1.182 73 Y CB -0.129 38.341 38.460 0.016 0.000 0.983 73 Y HN 0.190 nan 8.280 nan 0.000 0.524 74 Q N -0.184 119.715 119.800 0.165 0.000 2.119 74 Q HA -0.204 4.141 4.340 0.009 0.000 0.201 74 Q C 2.066 178.102 176.000 0.060 0.000 0.972 74 Q CA 1.507 57.368 55.803 0.097 0.000 0.847 74 Q CB -0.190 28.591 28.738 0.072 0.000 0.903 74 Q HN 0.575 nan 8.270 nan 0.000 0.433 75 E N 0.612 120.833 120.200 0.035 0.000 2.072 75 E HA -0.160 4.195 4.350 0.009 0.000 0.190 75 E C 1.908 178.507 176.600 -0.002 0.000 0.982 75 E CA 0.441 56.845 56.400 0.007 0.000 0.803 75 E CB 0.114 29.805 29.700 -0.014 0.000 0.755 75 E HN 0.159 nan 8.360 nan 0.000 0.453 76 L N 0.678 121.900 121.223 -0.001 0.000 2.141 76 L HA -0.046 4.299 4.340 0.009 0.000 0.209 76 L C 2.119 179.048 176.870 0.098 0.000 1.094 76 L CA 1.865 56.705 54.840 0.000 0.000 0.763 76 L CB -0.515 41.544 42.059 0.001 0.000 0.908 76 L HN 0.111 nan 8.230 nan 0.000 0.437 77 A N -0.908 121.988 122.820 0.127 0.000 1.873 77 A HA -0.206 4.120 4.320 0.009 0.000 0.215 77 A C 2.479 180.135 177.584 0.120 0.000 1.186 77 A CA 2.014 54.145 52.037 0.156 0.000 0.616 77 A CB -1.129 17.941 19.000 0.117 0.000 0.823 77 A HN 0.618 nan 8.150 nan 0.000 0.442 78 S N -0.055 115.686 115.700 0.068 0.000 2.382 78 S HA -0.175 4.300 4.470 0.009 0.000 0.228 78 S C 1.836 176.453 174.600 0.028 0.000 1.027 78 S CA 1.508 59.734 58.200 0.044 0.000 0.991 78 S CB -0.391 62.825 63.200 0.026 0.000 0.823 78 S HN 0.575 nan 8.310 nan 0.000 0.469 79 K N -0.363 120.034 120.400 -0.006 0.000 2.147 79 K HA -0.029 4.297 4.320 0.009 0.000 0.205 79 K C 1.781 178.329 176.600 -0.085 0.000 1.049 79 K CA 1.318 57.560 56.287 -0.075 0.000 0.936 79 K CB -0.282 32.122 32.500 -0.160 0.000 0.722 79 K HN 0.425 nan 8.250 nan 0.000 0.446 80 Y N 1.514 121.803 120.300 -0.018 0.000 2.337 80 Y HA -0.083 4.471 4.550 0.006 0.000 0.293 80 Y C 2.194 178.073 175.900 -0.035 0.000 1.123 80 Y CA 0.845 58.927 58.100 -0.029 0.000 1.201 80 Y CB 0.151 38.589 38.460 -0.037 0.000 1.011 80 Y HN 0.021 nan 8.280 nan 0.000 0.545 81 E N 0.150 120.430 120.200 0.134 0.000 2.153 81 E HA -0.171 4.184 4.350 0.009 0.000 0.194 81 E C 1.471 178.107 176.600 0.060 0.000 0.988 81 E CA 1.286 57.729 56.400 0.071 0.000 0.811 81 E CB -0.145 29.586 29.700 0.051 0.000 0.746 81 E HN 0.573 nan 8.360 nan 0.000 0.466 82 D N 0.765 121.193 120.400 0.047 0.000 2.091 82 D HA -0.072 4.574 4.640 0.009 0.000 0.199 82 D C 1.942 178.268 176.300 0.044 0.000 0.980 82 D CA 1.326 55.347 54.000 0.034 0.000 0.831 82 D CB -0.330 40.476 40.800 0.010 0.000 0.987 82 D HN 0.108 nan 8.370 nan 0.000 0.460 83 A N 1.203 124.046 122.820 0.038 0.000 1.948 83 A HA -0.163 4.163 4.320 0.009 0.000 0.220 83 A C 2.422 180.062 177.584 0.095 0.000 1.177 83 A CA 1.121 53.189 52.037 0.051 0.000 0.636 83 A CB -0.883 18.139 19.000 0.036 0.000 0.815 83 A HN 0.202 nan 8.150 nan 0.000 0.449 84 L N -1.098 120.189 121.223 0.105 0.000 2.156 84 L HA -0.132 4.214 4.340 0.009 0.000 0.208 84 L C 2.468 179.453 176.870 0.192 0.000 1.095 84 L CA 0.975 55.886 54.840 0.120 0.000 0.770 84 L CB -0.394 41.645 42.059 -0.033 0.000 0.914 84 L HN 0.239 nan 8.230 nan 0.000 0.439 85 K N 0.622 121.097 120.400 0.126 0.000 2.097 85 K HA -0.134 4.192 4.320 0.009 0.000 0.206 85 K C 2.030 178.687 176.600 0.096 0.000 1.049 85 K CA 1.238 57.592 56.287 0.112 0.000 0.933 85 K CB -0.089 32.454 32.500 0.071 0.000 0.717 85 K HN 0.361 nan 8.250 nan 0.000 0.442 86 K N 0.562 121.011 120.400 0.082 0.000 2.007 86 K HA -0.088 4.238 4.320 0.009 0.000 0.206 86 K C 2.104 178.747 176.600 0.073 0.000 1.047 86 K CA 0.597 56.921 56.287 0.061 0.000 0.937 86 K CB -0.314 32.213 32.500 0.045 0.000 0.718 86 K HN -0.050 nan 8.250 nan 0.000 0.438 87 L N 2.371 123.659 121.223 0.108 0.000 2.081 87 L HA -0.221 4.124 4.340 0.009 0.000 0.212 87 L C 2.214 179.137 176.870 0.089 0.000 1.080 87 L CA 1.820 56.732 54.840 0.120 0.000 0.754 87 L CB -0.482 41.695 42.059 0.198 0.000 0.893 87 L HN 0.232 nan 8.230 nan 0.000 0.433 88 E N -0.870 119.398 120.200 0.113 0.000 2.110 88 E HA -0.211 4.145 4.350 0.009 0.000 0.193 88 E C 2.091 178.680 176.600 -0.018 0.000 0.988 88 E CA 1.073 57.469 56.400 -0.006 0.000 0.804 88 E CB -0.153 29.584 29.700 0.060 0.000 0.745 88 E HN 0.603 nan 8.360 nan 0.000 0.458 89 A N 1.136 123.966 122.820 0.016 0.000 1.898 89 A HA -0.239 4.086 4.320 0.009 0.000 0.216 89 A C 2.065 179.647 177.584 -0.002 0.000 1.181 89 A CA 1.665 53.705 52.037 0.006 0.000 0.620 89 A CB -0.626 18.383 19.000 0.016 0.000 0.819 89 A HN 0.481 nan 8.150 nan 0.000 0.442 90 E N -0.497 119.706 120.200 0.005 0.000 2.058 90 E HA -0.246 4.109 4.350 0.009 0.000 0.194 90 E C 1.991 178.582 176.600 -0.015 0.000 0.997 90 E CA 1.754 58.154 56.400 0.000 0.000 0.801 90 E CB -0.249 29.458 29.700 0.011 0.000 0.746 90 E HN 0.626 nan 8.360 nan 0.000 0.450 91 M N 0.398 119.980 119.600 -0.031 0.000 2.159 91 M HA -0.152 4.334 4.480 0.009 0.000 0.263 91 M C 2.049 178.320 176.300 -0.050 0.000 1.063 91 M CA 1.253 56.521 55.300 -0.054 0.000 1.110 91 M CB 0.032 32.567 32.600 -0.107 0.000 1.374 91 M HN 0.060 nan 8.290 nan 0.000 0.411 92 E N -0.023 120.150 120.200 -0.045 0.000 2.072 92 E HA -0.215 4.140 4.350 0.009 0.000 0.191 92 E C 1.908 178.496 176.600 -0.020 0.000 0.985 92 E CA 1.175 57.554 56.400 -0.034 0.000 0.801 92 E CB -0.528 29.156 29.700 -0.027 0.000 0.750 92 E HN 0.476 nan 8.360 nan 0.000 0.452 93 Q N 1.558 121.349 119.800 -0.015 0.000 2.096 93 Q HA -0.187 4.159 4.340 0.009 0.000 0.204 93 Q C 1.994 177.988 176.000 -0.011 0.000 0.982 93 Q CA 1.861 57.658 55.803 -0.009 0.000 0.850 93 Q CB -0.210 28.523 28.738 -0.007 0.000 0.901 93 Q HN 0.318 nan 8.270 nan 0.000 0.422 94 Q N -0.285 119.506 119.800 -0.015 0.000 2.119 94 Q HA -0.114 4.231 4.340 0.009 0.000 0.201 94 Q C 2.005 177.998 176.000 -0.011 0.000 0.972 94 Q CA 1.450 57.243 55.803 -0.016 0.000 0.847 94 Q CB -0.056 28.670 28.738 -0.020 0.000 0.903 94 Q HN 0.353 nan 8.270 nan 0.000 0.433 95 K N 0.290 120.682 120.400 -0.013 0.000 2.211 95 K HA -0.052 4.273 4.320 0.009 0.000 0.203 95 K C 2.018 178.621 176.600 0.005 0.000 1.050 95 K CA 0.957 57.240 56.287 -0.007 0.000 0.945 95 K CB -0.040 32.450 32.500 -0.017 0.000 0.732 95 K HN 0.132 nan 8.250 nan 0.000 0.451 96 A N 0.985 123.807 122.820 0.003 0.000 1.929 96 A HA -0.071 4.255 4.320 0.009 0.000 0.216 96 A C 2.320 179.919 177.584 0.024 0.000 1.176 96 A CA 0.973 53.017 52.037 0.012 0.000 0.628 96 A CB -0.397 18.607 19.000 0.007 0.000 0.816 96 A HN 0.038 nan 8.150 nan 0.000 0.444 97 V N 0.344 120.269 119.914 0.017 0.000 2.307 97 V HA -0.266 3.860 4.120 0.009 0.000 0.245 97 V C 2.418 178.546 176.094 0.057 0.000 1.045 97 V CA 2.069 64.382 62.300 0.022 0.000 1.024 97 V CB -0.729 31.088 31.823 -0.010 0.000 0.651 97 V HN 0.570 nan 8.190 nan 0.000 0.449 98 I N 0.059 120.658 120.570 0.048 0.000 2.179 98 I HA -0.253 3.923 4.170 0.009 0.000 0.242 98 I C 2.746 178.927 176.117 0.107 0.000 1.088 98 I CA 1.926 63.278 61.300 0.086 0.000 1.357 98 I CB -0.532 37.497 38.000 0.049 0.000 1.051 98 I HN 0.317 nan 8.210 nan 0.000 0.409 99 S N 0.384 116.121 115.700 0.062 0.000 2.368 99 S HA -0.226 4.249 4.470 0.009 0.000 0.225 99 S C 1.769 176.402 174.600 0.055 0.000 1.030 99 S CA 1.757 59.984 58.200 0.046 0.000 0.999 99 S CB -0.337 62.879 63.200 0.026 0.000 0.844 99 S HN 0.375 nan 8.310 nan 0.000 0.459 100 D N -0.022 120.422 120.400 0.072 0.000 2.144 100 D HA -0.062 4.584 4.640 0.009 0.000 0.200 100 D C 1.570 177.943 176.300 0.121 0.000 0.978 100 D CA 0.898 54.945 54.000 0.079 0.000 0.833 100 D CB -0.377 40.469 40.800 0.077 0.000 0.961 100 D HN 0.507 nan 8.370 nan 0.000 0.470 101 F N 2.162 122.108 119.950 -0.006 0.000 2.186 101 F HA -0.074 4.458 4.527 0.009 0.000 0.299 101 F C 2.118 177.929 175.800 0.018 0.000 1.090 101 F CA 1.171 59.165 58.000 -0.010 0.000 1.307 101 F CB -0.065 38.900 39.000 -0.058 0.000 1.019 101 F HN -0.128 nan 8.300 nan 0.000 0.489 102 E N 0.191 120.342 120.200 -0.081 0.000 2.110 102 E HA -0.211 4.144 4.350 0.009 0.000 0.193 102 E C 2.121 178.635 176.600 -0.144 0.000 0.988 102 E CA 1.258 57.561 56.400 -0.163 0.000 0.804 102 E CB -0.131 29.549 29.700 -0.032 0.000 0.745 102 E HN 0.466 nan 8.360 nan 0.000 0.458 103 K N 0.656 121.013 120.400 -0.072 0.000 2.002 103 K HA -0.124 4.202 4.320 0.009 0.000 0.209 103 K C 2.201 178.764 176.600 -0.062 0.000 1.048 103 K CA 1.167 57.426 56.287 -0.047 0.000 0.930 103 K CB -0.211 32.283 32.500 -0.011 0.000 0.714 103 K HN 0.099 nan 8.250 nan 0.000 0.438 104 I N 1.322 121.856 120.570 -0.060 0.000 2.264 104 I HA -0.317 3.859 4.170 0.009 0.000 0.248 104 I C 2.721 178.801 176.117 -0.061 0.000 1.111 104 I CA 1.282 62.568 61.300 -0.023 0.000 1.382 104 I CB -0.228 37.814 38.000 0.070 0.000 1.060 104 I HN 0.276 nan 8.210 nan 0.000 0.418 105 Q N 0.606 120.279 119.800 -0.212 0.000 2.079 105 Q HA -0.171 4.174 4.340 0.009 0.000 0.200 105 Q C 2.332 178.270 176.000 -0.104 0.000 0.974 105 Q CA 1.580 57.275 55.803 -0.181 0.000 0.840 105 Q CB -0.125 28.380 28.738 -0.389 0.000 0.898 105 Q HN 0.579 nan 8.270 nan 0.000 0.430 106 A N -0.092 122.669 122.820 -0.098 0.000 2.178 106 A HA -0.101 4.225 4.320 0.009 0.000 0.218 106 A C 1.640 179.191 177.584 -0.055 0.000 1.157 106 A CA 0.871 52.870 52.037 -0.064 0.000 0.689 106 A CB -0.223 18.746 19.000 -0.051 0.000 0.787 106 A HN 0.340 nan 8.150 nan 0.000 0.465 107 L N -2.289 118.898 121.223 -0.059 0.000 2.471 107 L HA 0.125 4.471 4.340 0.009 0.000 0.186 107 L C 2.473 179.295 176.870 -0.080 0.000 1.191 107 L CA 0.682 55.490 54.840 -0.054 0.000 0.835 107 L CB -0.630 41.406 42.059 -0.038 0.000 1.092 107 L HN 0.314 nan 8.230 nan 0.000 0.495 108 R N 0.701 121.133 120.500 -0.114 0.000 2.174 108 R HA -0.237 4.109 4.340 0.009 0.000 0.253 108 R C 1.913 178.102 176.300 -0.184 0.000 1.165 108 R CA 1.828 57.809 56.100 -0.199 0.000 0.984 108 R CB -0.142 29.917 30.300 -0.403 0.000 0.873 108 R HN 0.451 nan 8.270 nan 0.000 0.456 109 A N -0.972 121.767 122.820 -0.136 0.000 2.044 109 A HA 0.179 4.505 4.320 0.009 0.000 0.213 109 A C 2.155 179.700 177.584 -0.064 0.000 1.169 109 A CA 0.748 52.728 52.037 -0.095 0.000 0.724 109 A CB -0.350 18.612 19.000 -0.063 0.000 0.840 109 A HN 0.517 nan 8.150 nan 0.000 0.463 110 G N 0.334 109.099 108.800 -0.058 0.000 2.394 110 G HA2 -0.123 3.842 3.960 0.009 0.000 0.214 110 G HA3 -0.123 3.842 3.960 0.009 0.000 0.214 110 G C 0.609 175.486 174.900 -0.039 0.000 1.176 110 G CA 0.013 45.088 45.100 -0.042 0.000 0.786 110 G HN 0.442 nan 8.290 nan 0.000 0.533 111 N N 1.368 120.041 118.700 -0.045 0.000 2.411 111 N HA 0.185 4.931 4.740 0.009 0.000 0.282 111 N C -0.317 175.171 175.510 -0.035 0.000 1.322 111 N CA 0.672 53.699 53.050 -0.037 0.000 0.943 111 N CB 0.552 39.015 38.487 -0.040 0.000 1.266 111 N HN 0.227 nan 8.380 nan 0.000 0.486 112 L N 0.000 121.208 121.223 -0.026 0.000 2.949 112 L HA 0.000 4.346 4.340 0.009 0.000 0.249 112 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 112 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502