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 3lis_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIRRLKDAR LRAGISQEKL GVLAGIDEAS ASARMNQYEK GKHAPDFEMA DATA SEQUENCE NRLAKVLKIP VSYLYTPEDD LAQIILTWNE LNEQERKRIN FYIRKK 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.141 176.300 -0.265 0.000 1.140 1 M CA 0.000 54.999 55.300 -0.502 0.000 0.988 1 M CB 0.000 32.273 32.600 -0.544 0.000 1.302 2 L N 5.896 126.953 121.223 -0.276 0.000 2.315 2 L HA 0.280 4.628 4.340 0.013 0.000 0.283 2 L C 1.654 178.444 176.870 -0.133 0.000 1.089 2 L CA -0.339 54.403 54.840 -0.163 0.000 0.833 2 L CB 0.770 42.731 42.059 -0.162 0.000 1.170 2 L HN 0.806 nan 8.230 nan 0.000 0.442 3 I N 1.153 121.677 120.570 -0.078 0.000 2.361 3 I HA -0.247 3.931 4.170 0.013 0.000 0.251 3 I C 2.485 178.585 176.117 -0.029 0.000 1.133 3 I CA 1.317 62.593 61.300 -0.039 0.000 1.413 3 I CB -0.380 37.615 38.000 -0.010 0.000 1.073 3 I HN 0.783 nan 8.210 nan 0.000 0.424 4 R N 1.063 121.539 120.500 -0.040 0.000 2.148 4 R HA -0.012 4.336 4.340 0.013 0.000 0.223 4 R C 2.127 178.415 176.300 -0.020 0.000 1.088 4 R CA 0.468 56.554 56.100 -0.023 0.000 0.985 4 R CB -0.472 29.813 30.300 -0.026 0.000 0.880 4 R HN 0.290 nan 8.270 nan 0.000 0.451 5 R N 1.001 121.455 120.500 -0.077 0.000 2.073 5 R HA -0.088 4.260 4.340 0.013 0.000 0.234 5 R C 2.289 178.632 176.300 0.071 0.000 1.134 5 R CA 1.016 57.065 56.100 -0.084 0.000 0.952 5 R CB -0.918 29.196 30.300 -0.309 0.000 0.850 5 R HN 0.270 nan 8.270 nan 0.000 0.433 6 L N 1.746 122.977 121.223 0.013 0.000 1.994 6 L HA -0.150 4.198 4.340 0.013 0.000 0.208 6 L C 2.406 179.316 176.870 0.066 0.000 1.071 6 L CA 1.946 56.812 54.840 0.043 0.000 0.745 6 L CB -0.584 41.480 42.059 0.008 0.000 0.892 6 L HN 0.049 nan 8.230 nan 0.000 0.431 7 K N -0.796 119.634 120.400 0.050 0.000 2.032 7 K HA -0.222 4.106 4.320 0.013 0.000 0.209 7 K C 1.829 178.465 176.600 0.061 0.000 1.048 7 K CA 1.925 58.241 56.287 0.050 0.000 0.927 7 K CB -0.227 32.294 32.500 0.035 0.000 0.712 7 K HN 0.381 nan 8.250 nan 0.000 0.441 8 D N 0.241 120.689 120.400 0.079 0.000 2.104 8 D HA -0.171 4.477 4.640 0.013 0.000 0.194 8 D C 1.777 178.136 176.300 0.099 0.000 0.994 8 D CA 1.562 55.620 54.000 0.098 0.000 0.830 8 D CB -0.306 40.581 40.800 0.145 0.000 0.959 8 D HN 0.388 nan 8.370 nan 0.000 0.452 9 A N 0.642 123.543 122.820 0.136 0.000 1.933 9 A HA -0.180 4.148 4.320 0.013 0.000 0.218 9 A C 2.177 179.785 177.584 0.041 0.000 1.175 9 A CA 1.578 53.660 52.037 0.075 0.000 0.628 9 A CB -0.443 18.619 19.000 0.102 0.000 0.814 9 A HN 0.145 nan 8.150 nan 0.000 0.444 10 R N -0.270 120.260 120.500 0.051 0.000 2.075 10 R HA -0.006 4.342 4.340 0.013 0.000 0.232 10 R C 1.919 178.236 176.300 0.028 0.000 1.126 10 R CA 1.336 57.459 56.100 0.037 0.000 0.963 10 R CB -0.392 29.933 30.300 0.043 0.000 0.858 10 R HN 0.500 nan 8.270 nan 0.000 0.435 11 L N 0.298 121.540 121.223 0.032 0.000 2.079 11 L HA -0.157 4.191 4.340 0.013 0.000 0.210 11 L C 2.855 179.736 176.870 0.017 0.000 1.081 11 L CA 1.493 56.348 54.840 0.024 0.000 0.752 11 L CB -0.420 41.655 42.059 0.027 0.000 0.896 11 L HN 0.262 nan 8.230 nan 0.000 0.433 12 R N 0.272 120.782 120.500 0.017 0.000 2.115 12 R HA -0.111 4.237 4.340 0.013 0.000 0.230 12 R C 2.280 178.578 176.300 -0.003 0.000 1.111 12 R CA 1.185 57.287 56.100 0.004 0.000 0.976 12 R CB -0.148 30.147 30.300 -0.008 0.000 0.870 12 R HN 0.320 nan 8.270 nan 0.000 0.445 13 A N -0.184 122.636 122.820 -0.001 0.000 2.066 13 A HA 0.111 4.439 4.320 0.013 0.000 0.218 13 A C 1.513 179.097 177.584 0.001 0.000 1.157 13 A CA 1.051 53.087 52.037 -0.003 0.000 0.670 13 A CB -0.481 18.519 19.000 0.001 0.000 0.804 13 A HN 0.573 nan 8.150 nan 0.000 0.453 14 G N -0.596 108.207 108.800 0.005 0.000 2.160 14 G HA2 -0.216 3.752 3.960 0.013 0.000 0.244 14 G HA3 -0.216 3.752 3.960 0.013 0.000 0.244 14 G C 0.140 175.044 174.900 0.007 0.000 1.022 14 G CA 0.379 45.482 45.100 0.006 0.000 0.741 14 G HN 1.444 nan 8.290 nan 0.000 0.508 15 I N -1.730 118.846 120.570 0.010 0.000 2.693 15 I HA 0.857 5.035 4.170 0.013 0.000 0.303 15 I C 0.613 176.739 176.117 0.015 0.000 1.025 15 I CA -0.584 60.723 61.300 0.011 0.000 1.086 15 I CB 2.024 40.032 38.000 0.012 0.000 1.268 15 I HN 0.289 nan 8.210 nan 0.000 0.440 16 S N 3.200 118.908 115.700 0.013 0.000 2.608 16 S HA 0.187 4.665 4.470 0.013 0.000 0.261 16 S C 0.721 175.333 174.600 0.019 0.000 1.314 16 S CA -0.341 57.868 58.200 0.014 0.000 0.992 16 S CB 1.297 64.503 63.200 0.010 0.000 0.935 16 S HN 0.847 nan 8.310 nan 0.000 0.564 17 Q N 0.297 120.108 119.800 0.019 0.000 2.096 17 Q HA -0.200 4.148 4.340 0.013 0.000 0.204 17 Q C 2.206 178.217 176.000 0.019 0.000 0.982 17 Q CA 1.893 57.710 55.803 0.023 0.000 0.850 17 Q CB -0.229 28.520 28.738 0.017 0.000 0.901 17 Q HN 0.945 nan 8.270 nan 0.000 0.422 18 E N 1.108 121.315 120.200 0.012 0.000 2.072 18 E HA -0.229 4.129 4.350 0.013 0.000 0.191 18 E C 1.937 178.545 176.600 0.013 0.000 0.985 18 E CA 1.134 57.539 56.400 0.009 0.000 0.801 18 E CB 0.071 29.774 29.700 0.005 0.000 0.750 18 E HN 0.114 nan 8.360 nan 0.000 0.452 19 K N 0.185 120.593 120.400 0.013 0.000 2.097 19 K HA -0.168 4.160 4.320 0.013 0.000 0.206 19 K C 2.240 178.852 176.600 0.019 0.000 1.049 19 K CA 1.105 57.400 56.287 0.014 0.000 0.933 19 K CB -0.171 32.336 32.500 0.012 0.000 0.717 19 K HN 0.166 nan 8.250 nan 0.000 0.442 20 L N 0.648 121.886 121.223 0.026 0.000 2.017 20 L HA -0.010 4.338 4.340 0.013 0.000 0.208 20 L C 2.134 179.030 176.870 0.044 0.000 1.073 20 L CA 2.419 57.280 54.840 0.036 0.000 0.745 20 L CB -1.176 40.910 42.059 0.046 0.000 0.894 20 L HN 0.262 nan 8.230 nan 0.000 0.432 21 G N -0.902 107.925 108.800 0.044 0.000 2.446 21 G HA2 -0.211 3.757 3.960 0.013 0.000 0.217 21 G HA3 -0.211 3.757 3.960 0.013 0.000 0.217 21 G C 1.543 176.463 174.900 0.034 0.000 1.168 21 G CA 1.165 46.293 45.100 0.046 0.000 0.771 21 G HN 0.348 nan 8.290 nan 0.000 0.551 22 V N 1.051 120.979 119.914 0.022 0.000 2.261 22 V HA -0.137 3.991 4.120 0.013 0.000 0.246 22 V C 2.914 179.018 176.094 0.018 0.000 1.047 22 V CA 1.645 63.955 62.300 0.017 0.000 1.015 22 V CB -0.474 31.356 31.823 0.011 0.000 0.642 22 V HN 0.361 nan 8.190 nan 0.000 0.446 23 L N 0.205 121.439 121.223 0.018 0.000 2.265 23 L HA -0.111 4.237 4.340 0.013 0.000 0.215 23 L C 2.359 179.241 176.870 0.019 0.000 1.117 23 L CA 1.272 56.121 54.840 0.016 0.000 0.782 23 L CB -0.638 41.429 42.059 0.015 0.000 0.914 23 L HN 0.359 nan 8.230 nan 0.000 0.441 24 A N -0.519 122.319 122.820 0.029 0.000 2.238 24 A HA 0.337 4.665 4.320 0.013 0.000 0.208 24 A C 1.727 179.330 177.584 0.032 0.000 1.177 24 A CA 0.735 52.793 52.037 0.034 0.000 0.804 24 A CB -0.276 18.758 19.000 0.056 0.000 0.823 24 A HN 0.503 nan 8.150 nan 0.000 0.482 25 G N -1.060 107.755 108.800 0.026 0.000 2.159 25 G HA2 -0.177 3.791 3.960 0.013 0.000 0.227 25 G HA3 -0.177 3.791 3.960 0.013 0.000 0.227 25 G C 0.053 174.967 174.900 0.022 0.000 0.986 25 G CA 0.045 45.157 45.100 0.021 0.000 0.651 25 G HN 0.406 nan 8.290 nan 0.000 0.523 26 I N 1.387 121.973 120.570 0.026 0.000 2.428 26 I HA 0.256 4.434 4.170 0.013 0.000 0.289 26 I C 0.702 176.824 176.117 0.009 0.000 1.019 26 I CA -0.603 60.709 61.300 0.019 0.000 1.351 26 I CB 0.960 38.973 38.000 0.021 0.000 1.412 26 I HN 0.190 nan 8.210 nan 0.000 0.513 27 D N 4.945 125.347 120.400 0.003 0.000 2.531 27 D HA -0.126 4.522 4.640 0.013 0.000 0.239 27 D C 1.389 177.688 176.300 -0.001 0.000 1.144 27 D CA 0.276 54.276 54.000 0.000 0.000 0.869 27 D CB 0.796 41.595 40.800 -0.002 0.000 1.160 27 D HN 0.663 nan 8.370 nan 0.000 0.484 28 E N 3.278 123.478 120.200 0.000 0.000 2.267 28 E HA -0.262 4.096 4.350 0.013 0.000 0.197 28 E C 1.659 178.257 176.600 -0.003 0.000 0.998 28 E CA 1.023 57.422 56.400 -0.000 0.000 0.830 28 E CB -0.172 29.529 29.700 0.001 0.000 0.751 28 E HN 0.472 nan 8.360 nan 0.000 0.491 29 A N 1.090 123.907 122.820 -0.004 0.000 2.019 29 A HA -0.108 4.220 4.320 0.013 0.000 0.219 29 A C 2.134 179.712 177.584 -0.010 0.000 1.164 29 A CA 1.643 53.676 52.037 -0.006 0.000 0.644 29 A CB -0.200 18.796 19.000 -0.005 0.000 0.805 29 A HN 0.304 nan 8.150 nan 0.000 0.449 30 S N -1.247 114.445 115.700 -0.013 0.000 2.540 30 S HA 0.440 4.918 4.470 0.013 0.000 0.222 30 S C 1.870 176.453 174.600 -0.028 0.000 1.008 30 S CA 0.326 58.513 58.200 -0.022 0.000 0.939 30 S CB 0.299 63.484 63.200 -0.026 0.000 0.865 30 S HN 0.723 nan 8.310 nan 0.000 0.499 31 A N 3.019 125.828 122.820 -0.017 0.000 1.849 31 A HA -0.185 4.144 4.320 0.013 0.000 0.217 31 A C 2.393 179.964 177.584 -0.021 0.000 1.202 31 A CA 2.432 54.461 52.037 -0.014 0.000 0.629 31 A CB -1.379 17.620 19.000 -0.000 0.000 0.834 31 A HN 0.637 nan 8.150 nan 0.000 0.447 32 S N 0.221 115.913 115.700 -0.015 0.000 2.370 32 S HA -0.030 4.448 4.470 0.013 0.000 0.226 32 S C 2.134 176.716 174.600 -0.030 0.000 1.033 32 S CA 1.686 59.877 58.200 -0.014 0.000 1.011 32 S CB -0.909 62.287 63.200 -0.007 0.000 0.852 32 S HN 1.084 nan 8.310 nan 0.000 0.457 33 A N 2.312 125.111 122.820 -0.036 0.000 1.908 33 A HA -0.058 4.270 4.320 0.013 0.000 0.218 33 A C 2.318 179.849 177.584 -0.087 0.000 1.181 33 A CA 1.875 53.885 52.037 -0.046 0.000 0.627 33 A CB -0.781 18.198 19.000 -0.034 0.000 0.818 33 A HN 0.476 nan 8.150 nan 0.000 0.445 34 R N -0.978 119.448 120.500 -0.123 0.000 2.081 34 R HA -0.043 4.305 4.340 0.013 0.000 0.235 34 R C 2.071 178.141 176.300 -0.385 0.000 1.131 34 R CA 1.844 57.784 56.100 -0.266 0.000 0.960 34 R CB -0.468 29.695 30.300 -0.228 0.000 0.856 34 R HN 0.439 nan 8.270 nan 0.000 0.436 35 M N 0.117 119.622 119.600 -0.159 0.000 2.132 35 M HA -0.062 4.426 4.480 0.013 0.000 0.263 35 M C 1.852 178.148 176.300 -0.007 0.000 1.065 35 M CA 1.494 56.778 55.300 -0.027 0.000 1.122 35 M CB -1.351 31.275 32.600 0.043 0.000 1.365 35 M HN 0.143 nan 8.290 nan 0.000 0.411 36 N N 0.401 119.081 118.700 -0.034 0.000 2.166 36 N HA -0.166 4.582 4.740 0.013 0.000 0.186 36 N C 1.665 177.163 175.510 -0.020 0.000 1.019 36 N CA 1.417 54.459 53.050 -0.013 0.000 0.856 36 N CB -0.010 38.466 38.487 -0.019 0.000 0.993 36 N HN 0.413 nan 8.380 nan 0.000 0.426 37 Q N -1.293 118.465 119.800 -0.070 0.000 2.096 37 Q HA -0.173 4.175 4.340 0.013 0.000 0.204 37 Q C 1.490 177.507 176.000 0.029 0.000 0.982 37 Q CA 1.512 57.274 55.803 -0.068 0.000 0.850 37 Q CB -0.221 28.477 28.738 -0.067 0.000 0.901 37 Q HN 0.490 nan 8.270 nan 0.000 0.422 38 Y N 1.082 121.409 120.300 0.045 0.000 2.145 38 Y HA -0.170 4.387 4.550 0.011 0.000 0.286 38 Y C 1.967 177.869 175.900 0.004 0.000 1.145 38 Y CA 1.046 59.166 58.100 0.034 0.000 1.148 38 Y CB -0.407 38.074 38.460 0.035 0.000 0.981 38 Y HN 0.186 nan 8.280 nan 0.000 0.507 39 E N -0.398 119.901 120.200 0.166 0.000 2.274 39 E HA -0.126 4.232 4.350 0.013 0.000 0.194 39 E C 1.648 178.275 176.600 0.044 0.000 0.996 39 E CA 0.595 57.046 56.400 0.084 0.000 0.840 39 E CB 0.078 29.816 29.700 0.065 0.000 0.772 39 E HN 0.231 nan 8.360 nan 0.000 0.491 40 K N -0.725 119.695 120.400 0.033 0.000 2.367 40 K HA 0.093 4.421 4.320 0.013 0.000 0.194 40 K C 1.115 177.715 176.600 -0.001 0.000 1.027 40 K CA 0.665 56.956 56.287 0.005 0.000 1.075 40 K CB 1.136 33.627 32.500 -0.014 0.000 0.845 40 K HN 0.232 nan 8.250 nan 0.000 0.529 41 G N 1.908 110.720 108.800 0.020 0.000 2.141 41 G HA2 -0.263 3.705 3.960 0.013 0.000 0.242 41 G HA3 -0.263 3.705 3.960 0.013 0.000 0.242 41 G C 0.990 175.879 174.900 -0.019 0.000 0.982 41 G CA 0.393 45.503 45.100 0.016 0.000 0.662 41 G HN 0.119 nan 8.290 nan 0.000 0.527 42 K N -0.117 120.236 120.400 -0.078 0.000 2.057 42 K HA 0.028 4.356 4.320 0.013 0.000 0.206 42 K C 0.800 177.177 176.600 -0.371 0.000 1.050 42 K CA 1.165 57.301 56.287 -0.251 0.000 0.935 42 K CB -0.078 32.206 32.500 -0.359 0.000 0.715 42 K HN 0.663 nan 8.250 nan 0.000 0.439 43 H N -1.588 117.546 119.070 0.108 0.000 2.747 43 H HA 0.503 5.067 4.556 0.013 0.000 0.371 43 H C -0.919 174.566 175.328 0.261 0.000 1.161 43 H CA -1.139 55.010 56.048 0.167 0.000 1.167 43 H CB 1.819 31.681 29.762 0.165 0.000 1.732 43 H HN -0.015 nan 8.280 nan 0.000 0.544 44 A N 2.940 125.949 122.820 0.314 0.000 2.304 44 A HA 0.565 4.893 4.320 0.013 0.000 0.323 44 A C -2.378 175.251 177.584 0.075 0.000 1.195 44 A CA -1.504 50.619 52.037 0.144 0.000 0.826 44 A CB 0.292 19.346 19.000 0.089 0.000 1.184 44 A HN 0.370 nan 8.150 nan 0.000 0.496 45 P HA 0.280 nan 4.420 nan 0.000 0.272 45 P C -0.695 176.589 177.300 -0.026 0.000 1.223 45 P CA -0.216 62.692 63.100 -0.320 0.000 0.784 45 P CB 0.546 31.849 31.700 -0.662 0.000 0.923 46 D N 0.347 120.773 120.400 0.045 0.000 2.383 46 D HA 0.004 4.653 4.640 0.013 0.000 0.248 46 D C 0.718 177.127 176.300 0.181 0.000 1.170 46 D CA -0.475 53.595 54.000 0.117 0.000 0.977 46 D CB 0.000 40.860 40.800 0.100 0.000 1.120 46 D HN 0.171 nan 8.370 nan 0.000 0.481 47 F N 0.333 120.311 119.950 0.046 0.000 2.202 47 F HA -0.113 4.418 4.527 0.005 0.000 0.301 47 F C 1.797 177.621 175.800 0.041 0.000 1.082 47 F CA 1.457 59.487 58.000 0.051 0.000 1.313 47 F CB -0.267 38.719 39.000 -0.023 0.000 1.024 47 F HN 0.299 nan 8.300 nan 0.000 0.495 48 E N -0.417 119.786 120.200 0.005 0.000 2.077 48 E HA -0.233 4.125 4.350 0.013 0.000 0.193 48 E C 2.098 178.647 176.600 -0.086 0.000 0.989 48 E CA 1.604 57.949 56.400 -0.093 0.000 0.800 48 E CB -0.676 29.015 29.700 -0.014 0.000 0.746 48 E HN 0.428 nan 8.360 nan 0.000 0.452 49 M N 0.498 120.082 119.600 -0.026 0.000 2.132 49 M HA 0.058 4.546 4.480 0.013 0.000 0.263 49 M C 1.970 178.237 176.300 -0.056 0.000 1.065 49 M CA 1.722 57.009 55.300 -0.022 0.000 1.122 49 M CB -0.469 32.132 32.600 0.002 0.000 1.365 49 M HN 0.067 nan 8.290 nan 0.000 0.411 50 A N 0.418 123.208 122.820 -0.050 0.000 1.908 50 A HA -0.192 4.136 4.320 0.013 0.000 0.218 50 A C 2.101 179.654 177.584 -0.052 0.000 1.181 50 A CA 2.032 54.057 52.037 -0.020 0.000 0.627 50 A CB -1.149 17.957 19.000 0.177 0.000 0.818 50 A HN 0.703 nan 8.150 nan 0.000 0.445 51 N N -0.539 118.050 118.700 -0.185 0.000 2.149 51 N HA -0.147 4.601 4.740 0.013 0.000 0.188 51 N C 1.949 177.401 175.510 -0.096 0.000 1.019 51 N CA 1.248 54.175 53.050 -0.205 0.000 0.857 51 N CB -0.268 38.005 38.487 -0.357 0.000 0.997 51 N HN 0.503 nan 8.380 nan 0.000 0.426 52 R N 0.721 121.178 120.500 -0.073 0.000 2.081 52 R HA 0.005 4.353 4.340 0.013 0.000 0.235 52 R C 2.390 178.685 176.300 -0.009 0.000 1.131 52 R CA 0.754 56.836 56.100 -0.031 0.000 0.960 52 R CB -0.266 30.026 30.300 -0.013 0.000 0.856 52 R HN 0.204 nan 8.270 nan 0.000 0.436 53 L N -0.120 121.101 121.223 -0.005 0.000 2.046 53 L HA -0.153 4.195 4.340 0.013 0.000 0.208 53 L C 2.655 179.537 176.870 0.019 0.000 1.077 53 L CA 1.290 56.139 54.840 0.015 0.000 0.747 53 L CB -0.577 41.487 42.059 0.010 0.000 0.896 53 L HN 0.240 nan 8.230 nan 0.000 0.432 54 A N -0.187 122.644 122.820 0.018 0.000 1.933 54 A HA -0.231 4.097 4.320 0.013 0.000 0.218 54 A C 2.429 180.025 177.584 0.021 0.000 1.175 54 A CA 1.749 53.807 52.037 0.036 0.000 0.628 54 A CB -0.406 18.629 19.000 0.057 0.000 0.814 54 A HN 0.314 nan 8.150 nan 0.000 0.444 55 K N -0.180 120.224 120.400 0.006 0.000 2.025 55 K HA -0.077 4.251 4.320 0.013 0.000 0.207 55 K C 1.824 178.427 176.600 0.004 0.000 1.049 55 K CA 1.555 57.844 56.287 0.003 0.000 0.933 55 K CB -0.240 32.256 32.500 -0.007 0.000 0.714 55 K HN 0.255 nan 8.250 nan 0.000 0.438 56 V N 1.722 121.640 119.914 0.007 0.000 2.407 56 V HA -0.220 3.908 4.120 0.013 0.000 0.248 56 V C 2.093 178.192 176.094 0.007 0.000 1.055 56 V CA 1.455 63.760 62.300 0.009 0.000 1.049 56 V CB -0.282 31.551 31.823 0.015 0.000 0.662 56 V HN 0.322 nan 8.190 nan 0.000 0.455 57 L N -0.657 120.572 121.223 0.010 0.000 2.591 57 L HA 0.124 4.472 4.340 0.013 0.000 0.228 57 L C 0.870 177.733 176.870 -0.011 0.000 1.133 57 L CA 0.209 55.052 54.840 0.004 0.000 0.880 57 L CB -0.458 41.610 42.059 0.015 0.000 1.033 57 L HN 0.337 nan 8.230 nan 0.000 0.450 58 K N 1.412 121.808 120.400 -0.007 0.000 3.148 58 K HA -0.189 4.139 4.320 0.013 0.000 0.267 58 K C -0.402 176.186 176.600 -0.021 0.000 0.996 58 K CA 0.599 56.879 56.287 -0.013 0.000 0.737 58 K CB -1.782 30.705 32.500 -0.023 0.000 1.308 58 K HN 0.508 nan 8.250 nan 0.000 0.470 59 I N -4.362 116.206 120.570 -0.004 0.000 2.828 59 I HA 0.596 4.774 4.170 0.013 0.000 0.302 59 I C -2.654 173.510 176.117 0.077 0.000 1.101 59 I CA -3.323 57.973 61.300 -0.007 0.000 1.031 59 I CB 2.089 40.043 38.000 -0.076 0.000 1.231 59 I HN -0.289 nan 8.210 nan 0.000 0.427 60 P HA 0.011 nan 4.420 nan 0.000 0.267 60 P C 0.779 178.201 177.300 0.204 0.000 1.205 60 P CA -0.138 63.077 63.100 0.192 0.000 0.765 60 P CB 1.162 33.007 31.700 0.243 0.000 0.828 61 V N 3.384 123.408 119.914 0.184 0.000 2.469 61 V HA -0.237 3.891 4.120 0.013 0.000 0.251 61 V C 1.936 178.250 176.094 0.366 0.000 1.064 61 V CA 2.774 65.212 62.300 0.230 0.000 1.066 61 V CB -1.003 30.910 31.823 0.151 0.000 0.667 61 V HN 0.721 nan 8.190 nan 0.000 0.461 62 S N -1.323 114.567 115.700 0.316 0.000 2.507 62 S HA -0.247 4.231 4.470 0.013 0.000 0.235 62 S C 1.868 176.647 174.600 0.299 0.000 0.988 62 S CA 1.375 59.767 58.200 0.319 0.000 0.944 62 S CB -0.897 62.398 63.200 0.157 0.000 0.762 62 S HN 0.782 nan 8.310 nan 0.000 0.526 63 Y N 2.507 122.897 120.300 0.151 0.000 2.151 63 Y HA -0.069 4.489 4.550 0.013 0.000 0.284 63 Y C 1.804 177.746 175.900 0.069 0.000 1.166 63 Y CA 1.583 59.741 58.100 0.098 0.000 1.163 63 Y CB -0.445 38.064 38.460 0.082 0.000 0.974 63 Y HN 0.268 nan 8.280 nan 0.000 0.511 64 L N -1.192 120.094 121.223 0.105 0.000 2.456 64 L HA -0.182 4.166 4.340 0.013 0.000 0.224 64 L C 0.768 177.419 176.870 -0.365 0.000 1.148 64 L CA 0.953 55.694 54.840 -0.166 0.000 0.825 64 L CB -0.428 41.509 42.059 -0.202 0.000 0.937 64 L HN 0.266 nan 8.230 nan 0.000 0.450 65 Y N -1.663 118.618 120.300 -0.032 0.000 2.612 65 Y HA 0.168 4.724 4.550 0.010 0.000 0.250 65 Y C 0.644 176.502 175.900 -0.071 0.000 1.175 65 Y CA -0.372 57.704 58.100 -0.040 0.000 1.205 65 Y CB 0.551 39.004 38.460 -0.011 0.000 1.201 65 Y HN -0.149 nan 8.280 nan 0.000 0.532 66 T N 2.936 117.480 114.554 -0.017 0.000 2.781 66 T HA 0.165 4.523 4.350 0.013 0.000 0.305 66 T C -2.013 172.632 174.700 -0.091 0.000 1.001 66 T CA -1.420 60.653 62.100 -0.045 0.000 0.950 66 T CB 1.346 70.177 68.868 -0.061 0.000 0.955 66 T HN -0.011 nan 8.240 nan 0.000 0.471 67 P HA 0.026 nan 4.420 nan 0.000 0.222 67 P C 0.020 177.291 177.300 -0.049 0.000 1.153 67 P CA 0.540 63.608 63.100 -0.054 0.000 0.798 67 P CB 0.202 31.884 31.700 -0.029 0.000 0.796 68 E N 0.375 120.554 120.200 -0.036 0.000 2.217 68 E HA 0.025 4.383 4.350 0.013 0.000 0.279 68 E C 0.621 177.208 176.600 -0.020 0.000 1.068 68 E CA 0.098 56.486 56.400 -0.022 0.000 0.882 68 E CB -0.052 29.642 29.700 -0.010 0.000 1.039 68 E HN 0.040 nan 8.360 nan 0.000 0.418 69 D N 2.629 123.021 120.400 -0.013 0.000 2.144 69 D HA -0.175 4.473 4.640 0.013 0.000 0.199 69 D C 1.196 177.512 176.300 0.028 0.000 0.984 69 D CA 1.197 55.198 54.000 0.001 0.000 0.834 69 D CB 0.010 40.813 40.800 0.007 0.000 0.955 69 D HN 0.560 nan 8.370 nan 0.000 0.465 70 D N 0.598 121.013 120.400 0.025 0.000 2.117 70 D HA -0.149 4.499 4.640 0.013 0.000 0.198 70 D C 2.142 178.470 176.300 0.048 0.000 0.982 70 D CA 0.363 54.385 54.000 0.036 0.000 0.828 70 D CB -0.811 40.005 40.800 0.027 0.000 0.967 70 D HN 0.176 nan 8.370 nan 0.000 0.464 71 L N 0.815 122.060 121.223 0.036 0.000 2.093 71 L HA 0.117 4.465 4.340 0.013 0.000 0.208 71 L C 2.376 179.291 176.870 0.075 0.000 1.085 71 L CA 1.623 56.487 54.840 0.041 0.000 0.755 71 L CB -0.985 41.085 42.059 0.017 0.000 0.904 71 L HN 0.103 nan 8.230 nan 0.000 0.435 72 A N -1.040 121.820 122.820 0.066 0.000 1.908 72 A HA -0.288 4.040 4.320 0.013 0.000 0.218 72 A C 2.271 180.028 177.584 0.288 0.000 1.181 72 A CA 1.843 53.957 52.037 0.129 0.000 0.627 72 A CB -0.662 18.310 19.000 -0.046 0.000 0.818 72 A HN 0.546 nan 8.150 nan 0.000 0.445 73 Q N 0.025 119.938 119.800 0.188 0.000 2.119 73 Q HA -0.039 4.309 4.340 0.013 0.000 0.201 73 Q C 1.734 177.821 176.000 0.147 0.000 0.972 73 Q CA 1.668 57.572 55.803 0.169 0.000 0.847 73 Q CB -0.480 28.324 28.738 0.108 0.000 0.903 73 Q HN 0.702 nan 8.270 nan 0.000 0.433 74 I N -0.303 120.344 120.570 0.129 0.000 2.226 74 I HA -0.282 3.896 4.170 0.013 0.000 0.245 74 I C 2.024 178.248 176.117 0.178 0.000 1.100 74 I CA 1.058 62.435 61.300 0.129 0.000 1.374 74 I CB -0.292 37.762 38.000 0.089 0.000 1.057 74 I HN 0.222 nan 8.210 nan 0.000 0.413 75 I N -0.018 120.660 120.570 0.180 0.000 2.179 75 I HA -0.303 3.875 4.170 0.013 0.000 0.242 75 I C 2.503 178.768 176.117 0.247 0.000 1.088 75 I CA 1.203 62.632 61.300 0.214 0.000 1.357 75 I CB -0.292 37.848 38.000 0.233 0.000 1.051 75 I HN 0.206 nan 8.210 nan 0.000 0.409 76 L N 0.334 121.660 121.223 0.171 0.000 2.079 76 L HA -0.216 4.132 4.340 0.013 0.000 0.210 76 L C 2.464 179.365 176.870 0.051 0.000 1.081 76 L CA 2.108 56.937 54.840 -0.019 0.000 0.752 76 L CB -0.774 41.195 42.059 -0.149 0.000 0.896 76 L HN 0.193 nan 8.230 nan 0.000 0.433 77 T N -2.137 112.483 114.554 0.109 0.000 2.809 77 T HA -0.219 4.139 4.350 0.013 0.000 0.260 77 T C 1.323 176.099 174.700 0.125 0.000 1.039 77 T CA 1.272 63.427 62.100 0.091 0.000 1.141 77 T CB -0.603 68.319 68.868 0.090 0.000 0.869 77 T HN 0.610 nan 8.240 nan 0.000 0.437 78 W N 3.069 124.376 121.300 0.012 0.000 2.290 78 W HA -0.257 4.412 4.660 0.014 0.000 0.311 78 W C 2.063 178.587 176.519 0.007 0.000 1.238 78 W CA 1.626 58.981 57.345 0.017 0.000 1.255 78 W CB -0.727 28.752 29.460 0.032 0.000 1.145 78 W HN 0.280 nan 8.180 nan 0.000 0.506 79 N N 0.135 118.923 118.700 0.148 0.000 2.184 79 N HA -0.251 4.497 4.740 0.013 0.000 0.190 79 N C 0.893 176.269 175.510 -0.224 0.000 1.011 79 N CA 1.863 54.874 53.050 -0.063 0.000 0.867 79 N CB -0.316 38.221 38.487 0.084 0.000 0.993 79 N HN 0.469 nan 8.380 nan 0.000 0.433 80 E N -0.209 119.895 120.200 -0.159 0.000 2.583 80 E HA 0.204 4.562 4.350 0.013 0.000 0.213 80 E C -0.322 176.191 176.600 -0.144 0.000 0.989 80 E CA -0.339 55.978 56.400 -0.138 0.000 0.991 80 E CB 0.744 30.397 29.700 -0.078 0.000 1.040 80 E HN 0.305 nan 8.360 nan 0.000 0.481 81 L N 2.942 124.049 121.223 -0.194 0.000 2.439 81 L HA 0.112 4.461 4.340 0.013 0.000 0.269 81 L C 0.969 177.743 176.870 -0.160 0.000 1.179 81 L CA -0.259 54.492 54.840 -0.149 0.000 0.828 81 L CB 0.234 42.209 42.059 -0.139 0.000 1.106 81 L HN 0.250 nan 8.230 nan 0.000 0.467 82 N N 0.917 119.557 118.700 -0.101 0.000 2.354 82 N HA -0.070 4.678 4.740 0.013 0.000 0.246 82 N C 0.501 175.958 175.510 -0.088 0.000 1.285 82 N CA -0.629 52.368 53.050 -0.089 0.000 0.925 82 N CB 0.926 39.378 38.487 -0.058 0.000 1.174 82 N HN 0.563 nan 8.380 nan 0.000 0.478 83 E N 0.055 120.211 120.200 -0.073 0.000 2.204 83 E HA -0.247 4.111 4.350 0.013 0.000 0.195 83 E C 1.850 178.434 176.600 -0.026 0.000 0.990 83 E CA 1.354 57.720 56.400 -0.056 0.000 0.821 83 E CB -0.126 29.548 29.700 -0.043 0.000 0.750 83 E HN 0.735 nan 8.360 nan 0.000 0.477 84 Q N 0.499 120.286 119.800 -0.023 0.000 2.083 84 Q HA -0.068 4.280 4.340 0.013 0.000 0.198 84 Q C 1.782 177.787 176.000 0.007 0.000 0.969 84 Q CA 1.797 57.596 55.803 -0.007 0.000 0.838 84 Q CB -0.030 28.700 28.738 -0.012 0.000 0.900 84 Q HN 0.393 nan 8.270 nan 0.000 0.436 85 E N -0.261 119.937 120.200 -0.004 0.000 2.077 85 E HA -0.178 4.180 4.350 0.013 0.000 0.193 85 E C 2.138 178.764 176.600 0.043 0.000 0.989 85 E CA 1.059 57.465 56.400 0.011 0.000 0.800 85 E CB -0.056 29.639 29.700 -0.008 0.000 0.746 85 E HN 0.283 nan 8.360 nan 0.000 0.452 86 R N 0.913 121.427 120.500 0.023 0.000 2.073 86 R HA -0.144 4.204 4.340 0.013 0.000 0.234 86 R C 2.426 178.807 176.300 0.134 0.000 1.134 86 R CA 1.328 57.476 56.100 0.081 0.000 0.952 86 R CB -0.259 30.043 30.300 0.003 0.000 0.850 86 R HN 0.039 nan 8.270 nan 0.000 0.433 87 K N 0.696 121.152 120.400 0.093 0.000 2.044 87 K HA -0.198 4.130 4.320 0.013 0.000 0.210 87 K C 2.083 178.781 176.600 0.162 0.000 1.049 87 K CA 1.478 57.832 56.287 0.111 0.000 0.927 87 K CB 0.063 32.596 32.500 0.056 0.000 0.713 87 K HN 0.021 nan 8.250 nan 0.000 0.443 88 R N 0.564 121.146 120.500 0.137 0.000 2.081 88 R HA -0.089 4.259 4.340 0.013 0.000 0.235 88 R C 2.384 178.825 176.300 0.236 0.000 1.131 88 R CA 1.284 57.492 56.100 0.182 0.000 0.960 88 R CB -0.801 29.563 30.300 0.106 0.000 0.856 88 R HN 0.392 nan 8.270 nan 0.000 0.436 89 I N 1.384 122.067 120.570 0.188 0.000 2.202 89 I HA -0.234 3.944 4.170 0.013 0.000 0.242 89 I C 1.798 178.059 176.117 0.239 0.000 1.091 89 I CA 0.979 62.402 61.300 0.205 0.000 1.368 89 I CB -0.392 37.722 38.000 0.190 0.000 1.058 89 I HN 0.095 nan 8.210 nan 0.000 0.410 90 N N 1.072 119.909 118.700 0.228 0.000 2.061 90 N HA -0.253 4.495 4.740 0.013 0.000 0.193 90 N C 1.772 177.409 175.510 0.210 0.000 1.030 90 N CA 1.595 54.766 53.050 0.201 0.000 0.856 90 N CB -0.628 37.977 38.487 0.198 0.000 1.023 90 N HN 0.334 nan 8.380 nan 0.000 0.424 91 F N 0.179 120.197 119.950 0.113 0.000 2.102 91 F HA -0.233 4.302 4.527 0.013 0.000 0.298 91 F C 2.400 178.269 175.800 0.115 0.000 1.105 91 F CA 1.065 59.122 58.000 0.095 0.000 1.239 91 F CB -0.440 38.613 39.000 0.088 0.000 0.991 91 F HN 0.024 nan 8.300 nan 0.000 0.474 92 Y N 0.454 120.717 120.300 -0.063 0.000 2.193 92 Y HA -0.261 4.297 4.550 0.013 0.000 0.285 92 Y C 1.967 177.770 175.900 -0.162 0.000 1.166 92 Y CA 1.738 59.746 58.100 -0.155 0.000 1.181 92 Y CB -0.454 38.003 38.460 -0.006 0.000 0.976 92 Y HN 0.135 nan 8.280 nan 0.000 0.520 93 I N 0.096 120.655 120.570 -0.019 0.000 2.617 93 I HA -0.074 4.104 4.170 0.013 0.000 0.256 93 I C 1.196 177.232 176.117 -0.134 0.000 1.167 93 I CA 0.638 61.895 61.300 -0.072 0.000 1.469 93 I CB -0.655 37.365 38.000 0.033 0.000 1.098 93 I HN -0.045 nan 8.210 nan 0.000 0.436 94 R N 1.849 122.267 120.500 -0.136 0.000 2.566 94 R HA -0.165 4.184 4.340 0.013 0.000 0.273 94 R C 1.335 177.536 176.300 -0.166 0.000 0.981 94 R CA 1.145 57.171 56.100 -0.123 0.000 1.091 94 R CB 0.124 30.364 30.300 -0.101 0.000 0.924 94 R HN 0.360 nan 8.270 nan 0.000 0.411 95 K N 0.810 121.147 120.400 -0.105 0.000 3.572 95 K HA -0.298 4.030 4.320 0.013 0.000 0.306 95 K C -0.790 175.741 176.600 -0.115 0.000 1.286 95 K CA 2.086 58.313 56.287 -0.100 0.000 1.010 95 K CB -0.835 31.602 32.500 -0.105 0.000 1.268 95 K HN 0.586 nan 8.250 nan 0.000 0.438 96 K N 0.000 120.316 120.400 -0.140 0.000 2.780 96 K HA 0.000 4.328 4.320 0.013 0.000 0.191 96 K CA 0.000 56.204 56.287 -0.139 0.000 0.838 96 K CB 0.000 32.390 32.500 -0.183 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543