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 3ak9_1_K DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.519 175.510 0.015 0.000 1.280 13 N CA 0.000 53.058 53.050 0.014 0.000 0.885 13 N CB 0.000 38.497 38.487 0.016 0.000 1.341 14 L N 2.096 123.328 121.223 0.015 0.000 2.417 14 L HA 0.397 4.740 4.340 0.003 0.000 0.268 14 L C 0.001 176.886 176.870 0.026 0.000 1.158 14 L CA -0.481 54.366 54.840 0.012 0.000 0.819 14 L CB 0.391 42.452 42.059 0.003 0.000 1.112 14 L HN 0.326 nan 8.230 nan 0.000 0.458 15 L N 1.759 122.994 121.223 0.019 0.000 2.418 15 L HA 0.202 4.544 4.340 0.003 0.000 0.265 15 L C -0.229 176.670 176.870 0.047 0.000 1.143 15 L CA -0.454 54.412 54.840 0.042 0.000 0.809 15 L CB 0.274 42.350 42.059 0.027 0.000 1.124 15 L HN 0.391 nan 8.230 nan 0.000 0.456 16 Y N 1.612 121.909 120.300 -0.005 0.000 2.620 16 Y HA 0.202 4.754 4.550 0.003 0.000 0.330 16 Y C 0.281 176.176 175.900 -0.007 0.000 1.186 16 Y CA 0.468 58.565 58.100 -0.006 0.000 1.467 16 Y CB 0.732 39.189 38.460 -0.005 0.000 1.262 16 Y HN 0.565 nan 8.280 nan 0.000 0.550 17 T N 5.749 119.663 114.554 -1.067 0.000 2.932 17 T HA 0.347 4.699 4.350 0.003 0.000 0.318 17 T C 0.391 174.531 174.700 -0.934 0.000 1.265 17 T CA -0.818 60.768 62.100 -0.855 0.000 1.036 17 T CB 1.166 69.827 68.868 -0.345 0.000 1.209 17 T HN 0.791 nan 8.240 nan 0.000 0.484 18 R N 1.568 121.744 120.500 -0.540 0.000 2.280 18 R HA 0.094 4.436 4.340 0.003 0.000 0.207 18 R C 0.959 177.163 176.300 -0.160 0.000 1.043 18 R CA 0.044 56.001 56.100 -0.238 0.000 1.006 18 R CB -0.072 30.187 30.300 -0.068 0.000 0.885 18 R HN 0.454 nan 8.270 nan 0.000 0.467 19 N N 2.524 121.120 118.700 -0.175 0.000 2.411 19 N HA -0.107 4.635 4.740 0.003 0.000 0.265 19 N C -0.238 175.208 175.510 -0.106 0.000 1.266 19 N CA 0.471 53.450 53.050 -0.118 0.000 0.889 19 N CB 0.781 39.200 38.487 -0.114 0.000 1.069 19 N HN 0.170 nan 8.380 nan 0.000 0.476 20 D N 2.718 123.075 120.400 -0.070 0.000 2.358 20 D HA 0.003 4.645 4.640 0.003 0.000 0.224 20 D C 0.086 176.360 176.300 -0.043 0.000 1.123 20 D CA -0.344 53.625 54.000 -0.052 0.000 0.833 20 D CB -0.340 40.440 40.800 -0.033 0.000 0.946 20 D HN 0.103 nan 8.370 nan 0.000 0.505 21 V N 2.044 121.928 119.914 -0.050 0.000 2.644 21 V HA -0.042 4.080 4.120 0.003 0.000 0.305 21 V C 1.209 177.282 176.094 -0.035 0.000 1.053 21 V CA 0.132 62.407 62.300 -0.042 0.000 1.186 21 V CB 0.125 31.918 31.823 -0.049 0.000 0.895 21 V HN 0.496 nan 8.190 nan 0.000 0.490 22 S N 3.524 119.209 115.700 -0.025 0.000 2.558 22 S HA 0.013 4.486 4.470 0.003 0.000 0.291 22 S C 0.945 175.534 174.600 -0.018 0.000 1.306 22 S CA -0.019 58.171 58.200 -0.018 0.000 1.056 22 S CB 0.409 63.601 63.200 -0.012 0.000 0.836 22 S HN 0.779 nan 8.310 nan 0.000 0.504 23 E N 1.776 121.968 120.200 -0.012 0.000 2.118 23 E HA -0.155 4.197 4.350 0.003 0.000 0.195 23 E C 2.146 178.742 176.600 -0.007 0.000 0.992 23 E CA 1.263 57.657 56.400 -0.010 0.000 0.804 23 E CB -0.261 29.438 29.700 -0.001 0.000 0.741 23 E HN 0.774 nan 8.360 nan 0.000 0.458 24 S N 0.804 116.501 115.700 -0.005 0.000 2.359 24 S HA -0.218 4.254 4.470 0.003 0.000 0.223 24 S C 1.633 176.230 174.600 -0.005 0.000 1.039 24 S CA 1.740 59.938 58.200 -0.003 0.000 1.042 24 S CB -0.235 62.964 63.200 -0.002 0.000 0.915 24 S HN 0.180 nan 8.310 nan 0.000 0.439 25 D N 0.641 121.035 120.400 -0.009 0.000 2.117 25 D HA -0.050 4.592 4.640 0.003 0.000 0.197 25 D C 2.136 178.427 176.300 -0.016 0.000 0.987 25 D CA 1.033 55.026 54.000 -0.012 0.000 0.829 25 D CB -0.207 40.582 40.800 -0.018 0.000 0.961 25 D HN 0.462 nan 8.370 nan 0.000 0.460 26 K N 0.449 120.836 120.400 -0.020 0.000 2.009 26 K HA -0.134 4.188 4.320 0.003 0.000 0.210 26 K C 2.133 178.724 176.600 -0.015 0.000 1.049 26 K CA 1.130 57.402 56.287 -0.025 0.000 0.929 26 K CB 0.015 32.497 32.500 -0.030 0.000 0.714 26 K HN 0.078 nan 8.250 nan 0.000 0.440 27 K N 0.373 120.768 120.400 -0.008 0.000 2.057 27 K HA -0.114 4.208 4.320 0.003 0.000 0.207 27 K C 2.259 178.862 176.600 0.004 0.000 1.049 27 K CA 1.278 57.564 56.287 -0.002 0.000 0.931 27 K CB -0.180 32.321 32.500 0.001 0.000 0.714 27 K HN 0.140 nan 8.250 nan 0.000 0.440 28 A N 0.975 123.798 122.820 0.005 0.000 1.902 28 A HA -0.159 4.163 4.320 0.003 0.000 0.217 28 A C 2.219 179.816 177.584 0.022 0.000 1.181 28 A CA 2.070 54.114 52.037 0.013 0.000 0.623 28 A CB -0.910 18.096 19.000 0.011 0.000 0.818 28 A HN 0.263 nan 8.150 nan 0.000 0.443 29 T N -0.528 114.033 114.554 0.012 0.000 2.812 29 T HA -0.070 4.282 4.350 0.003 0.000 0.264 29 T C 1.864 176.577 174.700 0.021 0.000 1.042 29 T CA 1.333 63.442 62.100 0.015 0.000 1.140 29 T CB -0.362 68.492 68.868 -0.024 0.000 0.870 29 T HN 0.140 nan 8.240 nan 0.000 0.445 30 V N 1.691 121.608 119.914 0.006 0.000 2.392 30 V HA -0.157 3.966 4.120 0.003 0.000 0.249 30 V C 2.718 178.828 176.094 0.026 0.000 1.059 30 V CA 1.578 63.883 62.300 0.008 0.000 1.051 30 V CB -0.474 31.348 31.823 -0.002 0.000 0.658 30 V HN 0.455 nan 8.190 nan 0.000 0.455 31 E N 0.045 120.262 120.200 0.028 0.000 2.072 31 E HA -0.171 4.181 4.350 0.003 0.000 0.191 31 E C 2.234 178.861 176.600 0.046 0.000 0.985 31 E CA 1.274 57.691 56.400 0.029 0.000 0.801 31 E CB -0.142 29.571 29.700 0.021 0.000 0.750 31 E HN 0.558 nan 8.360 nan 0.000 0.452 32 L N 0.400 121.667 121.223 0.073 0.000 2.017 32 L HA -0.218 4.124 4.340 0.003 0.000 0.208 32 L C 2.736 179.715 176.870 0.182 0.000 1.073 32 L CA 0.902 55.812 54.840 0.116 0.000 0.745 32 L CB -0.434 41.748 42.059 0.206 0.000 0.894 32 L HN 0.155 nan 8.230 nan 0.000 0.432 33 L N -0.453 120.898 121.223 0.214 0.000 2.017 33 L HA -0.219 4.123 4.340 0.003 0.000 0.208 33 L C 2.415 179.342 176.870 0.094 0.000 1.073 33 L CA 1.095 56.059 54.840 0.205 0.000 0.745 33 L CB -0.596 41.504 42.059 0.069 0.000 0.894 33 L HN 0.336 nan 8.230 nan 0.000 0.432 34 N N -0.055 118.678 118.700 0.055 0.000 2.166 34 N HA -0.193 4.550 4.740 0.003 0.000 0.186 34 N C 1.908 177.436 175.510 0.030 0.000 1.019 34 N CA 1.035 54.104 53.050 0.032 0.000 0.856 34 N CB -0.223 38.278 38.487 0.024 0.000 0.993 34 N HN 0.250 nan 8.380 nan 0.000 0.426 35 R N 0.786 121.301 120.500 0.025 0.000 2.091 35 R HA -0.092 4.250 4.340 0.003 0.000 0.238 35 R C 1.840 178.149 176.300 0.014 0.000 1.136 35 R CA 1.252 57.358 56.100 0.010 0.000 0.959 35 R CB 0.146 30.440 30.300 -0.011 0.000 0.856 35 R HN 0.193 nan 8.270 nan 0.000 0.437 36 Q N -0.222 119.574 119.800 -0.006 0.000 2.079 36 Q HA -0.088 4.254 4.340 0.003 0.000 0.200 36 Q C 2.262 178.286 176.000 0.041 0.000 0.974 36 Q CA 1.283 57.082 55.803 -0.006 0.000 0.840 36 Q CB -0.363 28.285 28.738 -0.150 0.000 0.898 36 Q HN 0.236 nan 8.270 nan 0.000 0.430 37 V N 1.486 121.400 119.914 0.000 0.000 2.332 37 V HA -0.271 3.851 4.120 0.003 0.000 0.248 37 V C 2.366 178.513 176.094 0.089 0.000 1.055 37 V CA 1.598 63.911 62.300 0.021 0.000 1.038 37 V CB -0.609 31.221 31.823 0.010 0.000 0.651 37 V HN 0.252 nan 8.190 nan 0.000 0.450 38 I N 0.421 121.033 120.570 0.070 0.000 2.127 38 I HA -0.340 3.832 4.170 0.003 0.000 0.241 38 I C 2.810 178.976 176.117 0.081 0.000 1.075 38 I CA 2.241 63.580 61.300 0.064 0.000 1.334 38 I CB -0.468 37.557 38.000 0.042 0.000 1.040 38 I HN 0.506 nan 8.210 nan 0.000 0.405 39 Q N 0.135 119.997 119.800 0.103 0.000 2.172 39 Q HA -0.165 4.177 4.340 0.003 0.000 0.200 39 Q C 2.091 178.139 176.000 0.081 0.000 0.964 39 Q CA 1.439 57.287 55.803 0.074 0.000 0.855 39 Q CB -0.483 28.280 28.738 0.042 0.000 0.918 39 Q HN 0.320 nan 8.270 nan 0.000 0.444 40 F N 1.419 121.336 119.950 -0.055 0.000 2.186 40 F HA -0.009 4.519 4.527 0.003 0.000 0.299 40 F C 2.060 177.835 175.800 -0.041 0.000 1.090 40 F CA 0.665 58.632 58.000 -0.055 0.000 1.307 40 F CB -0.165 38.827 39.000 -0.013 0.000 1.019 40 F HN 0.015 nan 8.300 nan 0.000 0.489 41 I N -0.353 120.315 120.570 0.163 0.000 2.179 41 I HA -0.297 3.875 4.170 0.003 0.000 0.242 41 I C 2.250 178.383 176.117 0.026 0.000 1.088 41 I CA 1.673 63.022 61.300 0.081 0.000 1.357 41 I CB -0.445 37.596 38.000 0.068 0.000 1.051 41 I HN 0.032 nan 8.210 nan 0.000 0.409 42 D N 0.931 121.340 120.400 0.016 0.000 2.123 42 D HA -0.202 4.440 4.640 0.003 0.000 0.196 42 D C 2.017 178.281 176.300 -0.061 0.000 0.992 42 D CA 1.204 55.198 54.000 -0.010 0.000 0.833 42 D CB -0.057 40.743 40.800 0.000 0.000 0.954 42 D HN 0.111 nan 8.370 nan 0.000 0.455 43 L N -0.028 121.123 121.223 -0.119 0.000 2.131 43 L HA -0.069 4.273 4.340 0.003 0.000 0.210 43 L C 2.321 179.084 176.870 -0.179 0.000 1.092 43 L CA 1.435 56.141 54.840 -0.223 0.000 0.759 43 L CB -0.822 40.965 42.059 -0.453 0.000 0.903 43 L HN -0.030 nan 8.230 nan 0.000 0.435 44 S N -1.104 114.529 115.700 -0.112 0.000 2.382 44 S HA -0.137 4.335 4.470 0.003 0.000 0.228 44 S C 1.987 176.520 174.600 -0.113 0.000 1.027 44 S CA 1.326 59.478 58.200 -0.079 0.000 0.991 44 S CB -0.262 62.928 63.200 -0.016 0.000 0.823 44 S HN 0.480 nan 8.310 nan 0.000 0.469 45 L N 0.663 121.833 121.223 -0.088 0.000 2.056 45 L HA -0.042 4.300 4.340 0.003 0.000 0.207 45 L C 2.384 179.147 176.870 -0.179 0.000 1.078 45 L CA 1.186 55.970 54.840 -0.094 0.000 0.749 45 L CB -0.574 41.473 42.059 -0.021 0.000 0.901 45 L HN 0.339 nan 8.230 nan 0.000 0.433 46 I N -0.344 120.113 120.570 -0.188 0.000 2.208 46 I HA -0.288 3.884 4.170 0.003 0.000 0.245 46 I C 2.523 178.401 176.117 -0.398 0.000 1.097 46 I CA 1.507 62.603 61.300 -0.341 0.000 1.363 46 I CB -0.444 37.407 38.000 -0.247 0.000 1.051 46 I HN 0.261 nan 8.210 nan 0.000 0.413 47 T N 0.469 114.887 114.554 -0.227 0.000 2.746 47 T HA -0.164 4.188 4.350 0.003 0.000 0.267 47 T C 1.997 176.476 174.700 -0.369 0.000 1.039 47 T CA 1.100 63.096 62.100 -0.173 0.000 1.142 47 T CB -0.084 68.767 68.868 -0.028 0.000 0.866 47 T HN 0.159 nan 8.240 nan 0.000 0.444 48 K N 0.881 120.973 120.400 -0.513 0.000 2.057 48 K HA -0.041 4.281 4.320 0.003 0.000 0.206 48 K C 2.452 178.372 176.600 -1.135 0.000 1.050 48 K CA 1.102 56.806 56.287 -0.973 0.000 0.935 48 K CB -0.451 31.394 32.500 -1.092 0.000 0.715 48 K HN 0.288 nan 8.250 nan 0.000 0.439 49 Q N 0.882 120.306 119.800 -0.626 0.000 2.077 49 Q HA -0.128 4.214 4.340 0.003 0.000 0.206 49 Q C 1.811 177.714 176.000 -0.162 0.000 0.989 49 Q CA 2.271 57.944 55.803 -0.218 0.000 0.853 49 Q CB -0.362 28.272 28.738 -0.174 0.000 0.907 49 Q HN 0.271 nan 8.270 nan 0.000 0.418 50 A N -0.810 121.819 122.820 -0.319 0.000 1.898 50 A HA -0.192 4.130 4.320 0.003 0.000 0.216 50 A C 1.994 179.394 177.584 -0.306 0.000 1.181 50 A CA 1.695 53.538 52.037 -0.323 0.000 0.620 50 A CB -1.129 17.775 19.000 -0.161 0.000 0.819 50 A HN 0.736 nan 8.150 nan 0.000 0.442 51 H N -1.596 117.247 119.070 -0.378 0.000 2.321 51 H HA -0.232 4.326 4.556 0.003 0.000 0.295 51 H C 1.779 177.151 175.328 0.074 0.000 1.102 51 H CA 2.588 58.459 56.048 -0.295 0.000 1.266 51 H CB -0.207 29.207 29.762 -0.579 0.000 1.363 51 H HN 0.622 nan 8.280 nan 0.000 0.492 52 W N 0.337 121.680 121.300 0.072 0.000 2.418 52 W HA 0.037 4.699 4.660 0.004 0.000 0.292 52 W C 1.224 177.793 176.519 0.083 0.000 1.213 52 W CA 0.567 57.960 57.345 0.080 0.000 1.283 52 W CB -0.460 29.067 29.460 0.112 0.000 1.119 52 W HN 0.356 nan 8.180 nan 0.000 0.542 53 N N 0.011 118.866 118.700 0.259 0.000 2.214 53 N HA 0.070 4.812 4.740 0.003 0.000 0.214 53 N C 0.371 176.042 175.510 0.267 0.000 1.132 53 N CA 0.133 53.350 53.050 0.279 0.000 0.856 53 N CB 0.239 38.908 38.487 0.303 0.000 1.020 53 N HN 0.180 nan 8.380 nan 0.000 0.509 54 M N 0.506 120.170 119.600 0.106 0.000 2.342 54 M HA 0.504 4.986 4.480 0.003 0.000 0.332 54 M C -0.202 176.259 176.300 0.269 0.000 1.166 54 M CA -0.489 54.933 55.300 0.203 0.000 1.086 54 M CB 1.489 34.138 32.600 0.082 0.000 1.541 54 M HN -0.110 nan 8.290 nan 0.000 0.462 55 R N 0.970 121.605 120.500 0.224 0.000 2.692 55 R HA 0.955 5.297 4.340 0.003 0.000 0.269 55 R C -0.618 175.738 176.300 0.093 0.000 1.030 55 R CA -0.585 55.531 56.100 0.026 0.000 0.882 55 R CB 1.322 31.541 30.300 -0.136 0.000 1.250 55 R HN 1.209 nan 8.270 nan 0.000 0.465 56 G N 0.222 109.050 108.800 0.046 0.000 2.331 56 G HA2 0.324 4.286 3.960 0.003 0.000 0.479 56 G HA3 0.324 4.286 3.960 0.003 0.000 0.479 56 G C -1.024 173.930 174.900 0.089 0.000 1.262 56 G CA -0.516 44.619 45.100 0.059 0.000 1.029 56 G HN 0.947 nan 8.290 nan 0.000 0.487 57 A N -0.193 122.665 122.820 0.063 0.000 2.565 57 A HA 0.475 4.797 4.320 0.003 0.000 0.237 57 A C 1.336 178.960 177.584 0.066 0.000 1.053 57 A CA 1.819 53.888 52.037 0.052 0.000 0.755 57 A CB -0.228 18.791 19.000 0.031 0.000 0.980 57 A HN 2.561 nan 8.150 nan 0.000 0.506 58 N N -0.006 118.726 118.700 0.054 0.000 2.782 58 N HA -0.242 4.500 4.740 0.003 0.000 0.251 58 N C 0.098 175.628 175.510 0.033 0.000 1.101 58 N CA 1.507 54.569 53.050 0.021 0.000 0.764 58 N CB -1.969 36.508 38.487 -0.016 0.000 1.122 58 N HN 0.821 nan 8.380 nan 0.000 0.561 59 F N 0.692 120.619 119.950 -0.038 0.000 2.069 59 F HA -0.106 4.423 4.527 0.003 0.000 0.298 59 F C 2.067 177.841 175.800 -0.044 0.000 1.113 59 F CA 2.075 60.048 58.000 -0.045 0.000 1.214 59 F CB -0.585 38.376 39.000 -0.065 0.000 0.978 59 F HN 0.209 nan 8.300 nan 0.000 0.474 60 I N 0.878 121.302 120.570 -0.243 0.000 2.252 60 I HA -0.079 4.093 4.170 0.003 0.000 0.245 60 I C 2.372 178.302 176.117 -0.310 0.000 1.102 60 I CA 1.689 62.740 61.300 -0.415 0.000 1.385 60 I CB -1.101 36.871 38.000 -0.047 0.000 1.064 60 I HN 0.220 nan 8.210 nan 0.000 0.414 61 A N -0.454 122.243 122.820 -0.204 0.000 1.930 61 A HA -0.114 4.208 4.320 0.003 0.000 0.217 61 A C 2.350 179.782 177.584 -0.253 0.000 1.175 61 A CA 1.973 53.893 52.037 -0.195 0.000 0.627 61 A CB -1.134 17.769 19.000 -0.161 0.000 0.815 61 A HN 0.315 nan 8.150 nan 0.000 0.443 62 V N -0.593 119.164 119.914 -0.260 0.000 2.379 62 V HA -0.247 3.875 4.120 0.003 0.000 0.245 62 V C 2.427 178.335 176.094 -0.310 0.000 1.044 62 V CA 2.362 64.498 62.300 -0.273 0.000 1.036 62 V CB -1.013 30.699 31.823 -0.185 0.000 0.664 62 V HN 0.855 nan 8.190 nan 0.000 0.453 63 H N 0.869 119.629 119.070 -0.517 0.000 2.319 63 H HA -0.218 4.340 4.556 0.003 0.000 0.297 63 H C 2.269 177.465 175.328 -0.221 0.000 1.097 63 H CA 2.504 58.252 56.048 -0.499 0.000 1.285 63 H CB 0.007 29.140 29.762 -1.047 0.000 1.368 63 H HN 0.528 nan 8.280 nan 0.000 0.495 64 E N -0.293 119.763 120.200 -0.239 0.000 2.107 64 E HA -0.162 4.190 4.350 0.003 0.000 0.191 64 E C 2.372 178.776 176.600 -0.326 0.000 0.982 64 E CA 0.893 57.157 56.400 -0.227 0.000 0.809 64 E CB -0.115 29.501 29.700 -0.140 0.000 0.756 64 E HN 0.552 nan 8.360 nan 0.000 0.459 65 M N 0.834 120.193 119.600 -0.401 0.000 2.108 65 M HA -0.204 4.278 4.480 0.003 0.000 0.261 65 M C 1.967 177.700 176.300 -0.945 0.000 1.066 65 M CA 1.500 56.439 55.300 -0.601 0.000 1.107 65 M CB -0.001 32.230 32.600 -0.615 0.000 1.356 65 M HN 0.121 nan 8.290 nan 0.000 0.406 66 L N -0.213 120.543 121.223 -0.779 0.000 2.141 66 L HA -0.225 4.117 4.340 0.003 0.000 0.209 66 L C 1.896 178.439 176.870 -0.545 0.000 1.094 66 L CA 0.934 55.344 54.840 -0.717 0.000 0.763 66 L CB -0.920 40.888 42.059 -0.419 0.000 0.908 66 L HN 0.280 nan 8.230 nan 0.000 0.437 67 D N 0.262 120.343 120.400 -0.532 0.000 2.144 67 D HA -0.134 4.509 4.640 0.003 0.000 0.199 67 D C 2.145 178.274 176.300 -0.284 0.000 0.984 67 D CA 1.445 55.168 54.000 -0.462 0.000 0.834 67 D CB -0.248 40.304 40.800 -0.414 0.000 0.955 67 D HN 0.307 nan 8.370 nan 0.000 0.465 68 G N 0.035 108.668 108.800 -0.278 0.000 2.418 68 G HA2 -0.247 3.715 3.960 0.003 0.000 0.217 68 G HA3 -0.247 3.715 3.960 0.003 0.000 0.217 68 G C 1.365 176.225 174.900 -0.067 0.000 1.158 68 G CA 0.297 45.314 45.100 -0.139 0.000 0.771 68 G HN 0.152 nan 8.290 nan 0.000 0.545 69 F N 0.857 120.547 119.950 -0.433 0.000 2.134 69 F HA 0.075 4.604 4.527 0.003 0.000 0.299 69 F C 2.646 178.329 175.800 -0.194 0.000 1.097 69 F CA 0.802 58.443 58.000 -0.599 0.000 1.264 69 F CB -0.940 37.739 39.000 -0.535 0.000 1.001 69 F HN 0.082 nan 8.300 nan 0.000 0.479 70 R N 0.175 120.684 120.500 0.016 0.000 2.083 70 R HA -0.152 4.190 4.340 0.003 0.000 0.237 70 R C 2.075 178.387 176.300 0.021 0.000 1.137 70 R CA 2.048 58.139 56.100 -0.016 0.000 0.951 70 R CB -0.607 29.604 30.300 -0.148 0.000 0.851 70 R HN 0.216 nan 8.270 nan 0.000 0.434 71 T N 0.671 115.225 114.554 -0.001 0.000 2.720 71 T HA -0.162 4.190 4.350 0.003 0.000 0.268 71 T C 1.783 176.530 174.700 0.079 0.000 1.037 71 T CA 1.581 63.694 62.100 0.023 0.000 1.144 71 T CB -0.262 68.608 68.868 0.003 0.000 0.864 71 T HN 0.448 nan 8.240 nan 0.000 0.444 72 A N 0.992 123.908 122.820 0.160 0.000 1.898 72 A HA 0.083 4.406 4.320 0.003 0.000 0.216 72 A C 2.314 180.098 177.584 0.334 0.000 1.181 72 A CA 0.991 53.182 52.037 0.257 0.000 0.620 72 A CB -0.764 18.566 19.000 0.550 0.000 0.819 72 A HN 0.466 nan 8.150 nan 0.000 0.442 73 L N -0.623 120.815 121.223 0.358 0.000 2.042 73 L HA -0.186 4.156 4.340 0.003 0.000 0.210 73 L C 2.779 179.838 176.870 0.314 0.000 1.076 73 L CA 1.853 56.925 54.840 0.386 0.000 0.749 73 L CB -0.976 41.200 42.059 0.195 0.000 0.893 73 L HN 0.342 nan 8.230 nan 0.000 0.432 74 T N -1.299 113.355 114.554 0.167 0.000 2.788 74 T HA -0.222 4.130 4.350 0.003 0.000 0.268 74 T C 1.472 176.212 174.700 0.068 0.000 1.044 74 T CA 1.693 63.855 62.100 0.103 0.000 1.139 74 T CB -0.262 68.638 68.868 0.053 0.000 0.867 74 T HN 0.367 nan 8.240 nan 0.000 0.454 75 D N 0.553 120.967 120.400 0.024 0.000 2.084 75 D HA -0.159 4.483 4.640 0.003 0.000 0.194 75 D C 2.074 178.325 176.300 -0.081 0.000 0.990 75 D CA 1.178 55.136 54.000 -0.070 0.000 0.826 75 D CB -0.085 40.615 40.800 -0.167 0.000 0.971 75 D HN 0.432 nan 8.370 nan 0.000 0.453 76 H N -0.389 118.728 119.070 0.079 0.000 2.353 76 H HA -0.069 4.489 4.556 0.004 0.000 0.300 76 H C 2.329 177.594 175.328 -0.104 0.000 1.090 76 H CA 1.559 57.610 56.048 0.006 0.000 1.327 76 H CB -0.507 29.301 29.762 0.076 0.000 1.383 76 H HN 0.320 nan 8.280 nan 0.000 0.508 77 L N 0.167 121.432 121.223 0.070 0.000 2.141 77 L HA -0.007 4.335 4.340 0.003 0.000 0.209 77 L C 1.899 178.758 176.870 -0.018 0.000 1.094 77 L CA 2.024 56.842 54.840 -0.036 0.000 0.763 77 L CB -0.651 41.450 42.059 0.070 0.000 0.908 77 L HN -0.044 nan 8.230 nan 0.000 0.437 78 D N 0.069 120.472 120.400 0.004 0.000 2.117 78 D HA -0.192 4.450 4.640 0.003 0.000 0.197 78 D C 1.916 178.199 176.300 -0.027 0.000 0.987 78 D CA 1.908 55.903 54.000 -0.009 0.000 0.829 78 D CB -0.000 40.795 40.800 -0.007 0.000 0.961 78 D HN 0.431 nan 8.370 nan 0.000 0.460 79 T N -0.160 114.374 114.554 -0.033 0.000 2.746 79 T HA -0.158 4.195 4.350 0.003 0.000 0.267 79 T C 2.006 176.666 174.700 -0.068 0.000 1.039 79 T CA 1.204 63.277 62.100 -0.046 0.000 1.142 79 T CB -0.207 68.641 68.868 -0.032 0.000 0.866 79 T HN 0.215 nan 8.240 nan 0.000 0.444 80 M N 0.836 120.389 119.600 -0.077 0.000 2.099 80 M HA -0.024 4.458 4.480 0.003 0.000 0.262 80 M C 2.896 179.157 176.300 -0.065 0.000 1.067 80 M CA 1.570 56.813 55.300 -0.094 0.000 1.124 80 M CB -0.519 32.023 32.600 -0.097 0.000 1.353 80 M HN 0.309 nan 8.290 nan 0.000 0.410 81 A N 0.490 123.283 122.820 -0.046 0.000 1.908 81 A HA -0.206 4.116 4.320 0.003 0.000 0.218 81 A C 1.911 179.474 177.584 -0.034 0.000 1.181 81 A CA 1.944 53.963 52.037 -0.029 0.000 0.627 81 A CB -0.783 18.208 19.000 -0.015 0.000 0.818 81 A HN 0.564 nan 8.150 nan 0.000 0.445 82 E N -1.206 118.970 120.200 -0.039 0.000 2.150 82 E HA -0.181 4.171 4.350 0.003 0.000 0.193 82 E C 2.233 178.801 176.600 -0.054 0.000 0.985 82 E CA 0.950 57.326 56.400 -0.040 0.000 0.814 82 E CB -0.098 29.579 29.700 -0.037 0.000 0.752 82 E HN 0.459 nan 8.360 nan 0.000 0.466 83 R N 1.397 121.854 120.500 -0.073 0.000 2.081 83 R HA -0.099 4.243 4.340 0.003 0.000 0.235 83 R C 1.994 178.248 176.300 -0.076 0.000 1.131 83 R CA 1.637 57.683 56.100 -0.091 0.000 0.960 83 R CB -0.658 29.558 30.300 -0.140 0.000 0.856 83 R HN 0.144 nan 8.270 nan 0.000 0.436 84 A N 0.096 122.880 122.820 -0.061 0.000 1.902 84 A HA -0.122 4.200 4.320 0.003 0.000 0.217 84 A C 2.274 179.836 177.584 -0.037 0.000 1.181 84 A CA 1.902 53.914 52.037 -0.042 0.000 0.623 84 A CB -0.989 17.997 19.000 -0.024 0.000 0.818 84 A HN 0.322 nan 8.150 nan 0.000 0.443 85 V N -2.289 117.604 119.914 -0.035 0.000 2.548 85 V HA -0.262 3.860 4.120 0.003 0.000 0.249 85 V C 2.069 178.139 176.094 -0.041 0.000 1.055 85 V CA 2.197 64.479 62.300 -0.031 0.000 1.065 85 V CB -1.228 30.582 31.823 -0.023 0.000 0.681 85 V HN 0.588 nan 8.190 nan 0.000 0.462 86 Q N 0.419 120.189 119.800 -0.050 0.000 2.135 86 Q HA -0.035 4.307 4.340 0.003 0.000 0.204 86 Q C 2.127 178.086 176.000 -0.069 0.000 0.981 86 Q CA 2.079 57.846 55.803 -0.060 0.000 0.856 86 Q CB -0.345 28.355 28.738 -0.064 0.000 0.902 86 Q HN 0.641 nan 8.270 nan 0.000 0.425 87 L N -1.234 119.951 121.223 -0.064 0.000 2.599 87 L HA 0.120 4.462 4.340 0.003 0.000 0.230 87 L C 1.088 177.923 176.870 -0.059 0.000 1.141 87 L CA 0.462 55.263 54.840 -0.065 0.000 0.877 87 L CB 0.080 42.105 42.059 -0.057 0.000 1.009 87 L HN 0.463 nan 8.230 nan 0.000 0.447 88 G N -0.507 108.262 108.800 -0.052 0.000 2.163 88 G HA2 -0.192 3.770 3.960 0.003 0.000 0.213 88 G HA3 -0.192 3.770 3.960 0.003 0.000 0.213 88 G C 0.489 175.377 174.900 -0.020 0.000 0.991 88 G CA -0.278 44.798 45.100 -0.039 0.000 0.653 88 G HN 0.488 nan 8.290 nan 0.000 0.518 89 G N -1.089 107.699 108.800 -0.020 0.000 2.557 89 G HA2 0.624 4.586 3.960 0.003 0.000 0.292 89 G HA3 0.624 4.586 3.960 0.003 0.000 0.292 89 G C -0.158 174.738 174.900 -0.007 0.000 1.237 89 G CA 0.009 45.102 45.100 -0.011 0.000 0.978 89 G HN 0.910 nan 8.290 nan 0.000 0.498 90 V N 0.677 120.591 119.914 -0.001 0.000 2.398 90 V HA 0.566 4.688 4.120 0.003 0.000 0.286 90 V C 0.729 176.824 176.094 0.002 0.000 1.026 90 V CA -0.733 61.568 62.300 0.001 0.000 0.868 90 V CB 0.965 32.792 31.823 0.006 0.000 0.982 90 V HN 0.999 nan 8.190 nan 0.000 0.443 91 A N 6.477 129.297 122.820 0.001 0.000 2.409 91 A HA 0.704 5.026 4.320 0.003 0.000 0.262 91 A C -0.455 177.134 177.584 0.009 0.000 1.113 91 A CA -0.220 51.819 52.037 0.003 0.000 0.790 91 A CB 0.084 19.083 19.000 -0.002 0.000 1.046 91 A HN 0.818 nan 8.150 nan 0.000 0.496 92 L N 3.002 124.233 121.223 0.013 0.000 2.294 92 L HA 0.588 4.930 4.340 0.003 0.000 0.283 92 L C 0.923 177.806 176.870 0.021 0.000 1.015 92 L CA -0.116 54.734 54.840 0.016 0.000 0.831 92 L CB 1.830 43.899 42.059 0.017 0.000 1.217 92 L HN 0.895 nan 8.230 nan 0.000 0.420 93 G N 0.645 109.458 108.800 0.022 0.000 4.530 93 G HA2 0.093 4.055 3.960 0.003 0.000 0.284 93 G HA3 0.093 4.055 3.960 0.003 0.000 0.284 93 G C 0.273 175.190 174.900 0.028 0.000 1.008 93 G CA 0.028 45.145 45.100 0.027 0.000 0.770 93 G HN 0.500 nan 8.290 nan 0.000 0.424 94 T N -2.781 111.788 114.554 0.025 0.000 2.899 94 T HA 0.369 4.721 4.350 0.003 0.000 0.284 94 T C 1.577 176.294 174.700 0.028 0.000 1.004 94 T CA 0.426 62.542 62.100 0.026 0.000 1.043 94 T CB 1.606 70.487 68.868 0.023 0.000 1.013 94 T HN -0.146 nan 8.240 nan 0.000 0.518 95 T N 1.515 116.087 114.554 0.030 0.000 2.699 95 T HA -0.173 4.179 4.350 0.003 0.000 0.268 95 T C 2.039 176.757 174.700 0.030 0.000 1.036 95 T CA 1.911 64.030 62.100 0.032 0.000 1.147 95 T CB -0.397 68.492 68.868 0.034 0.000 0.862 95 T HN 0.661 nan 8.240 nan 0.000 0.446 96 Q N 0.331 120.146 119.800 0.026 0.000 2.079 96 Q HA 0.000 4.342 4.340 0.003 0.000 0.200 96 Q C 2.511 178.525 176.000 0.023 0.000 0.974 96 Q CA 0.889 56.706 55.803 0.024 0.000 0.840 96 Q CB -0.669 28.082 28.738 0.021 0.000 0.898 96 Q HN 0.354 nan 8.270 nan 0.000 0.430 97 V N 0.499 120.427 119.914 0.023 0.000 2.307 97 V HA -0.225 3.897 4.120 0.003 0.000 0.245 97 V C 1.973 178.082 176.094 0.025 0.000 1.045 97 V CA 1.261 63.574 62.300 0.022 0.000 1.024 97 V CB -0.532 31.304 31.823 0.022 0.000 0.651 97 V HN 0.340 nan 8.190 nan 0.000 0.449 98 I N 1.015 121.602 120.570 0.028 0.000 2.163 98 I HA -0.255 3.917 4.170 0.003 0.000 0.243 98 I C 2.365 178.499 176.117 0.029 0.000 1.085 98 I CA 2.226 63.544 61.300 0.030 0.000 1.347 98 I CB -1.797 36.223 38.000 0.033 0.000 1.044 98 I HN 0.448 nan 8.210 nan 0.000 0.408 99 N N 1.062 119.780 118.700 0.029 0.000 2.166 99 N HA -0.182 4.560 4.740 0.003 0.000 0.186 99 N C 1.973 177.498 175.510 0.025 0.000 1.019 99 N CA 1.874 54.942 53.050 0.030 0.000 0.856 99 N CB -0.001 38.504 38.487 0.031 0.000 0.993 99 N HN 0.417 nan 8.380 nan 0.000 0.426 100 S N -1.267 114.447 115.700 0.023 0.000 2.414 100 S HA 0.065 4.537 4.470 0.003 0.000 0.227 100 S C 1.508 176.119 174.600 0.018 0.000 1.022 100 S CA 0.547 58.758 58.200 0.019 0.000 0.958 100 S CB 0.003 63.213 63.200 0.018 0.000 0.797 100 S HN 0.151 nan 8.310 nan 0.000 0.493 101 K N 0.938 121.350 120.400 0.019 0.000 2.380 101 K HA 0.257 4.579 4.320 0.003 0.000 0.198 101 K C 0.659 177.269 176.600 0.017 0.000 1.070 101 K CA 0.171 56.469 56.287 0.017 0.000 1.040 101 K CB -0.001 32.510 32.500 0.018 0.000 0.903 101 K HN 0.420 nan 8.250 nan 0.000 0.549 102 T N 3.716 118.283 114.554 0.020 0.000 2.928 102 T HA 0.070 4.422 4.350 0.003 0.000 0.305 102 T C -1.581 173.128 174.700 0.015 0.000 1.035 102 T CA -1.043 61.068 62.100 0.019 0.000 1.145 102 T CB 0.826 69.708 68.868 0.023 0.000 0.963 102 T HN 0.003 nan 8.240 nan 0.000 0.545 103 P HA 0.179 nan 4.420 nan 0.000 0.245 103 P C 0.017 177.323 177.300 0.009 0.000 1.206 103 P CA 0.200 63.303 63.100 0.006 0.000 0.781 103 P CB 0.172 31.870 31.700 -0.003 0.000 0.994 104 L N 0.786 122.017 121.223 0.014 0.000 2.305 104 L HA 0.286 4.629 4.340 0.003 0.000 0.281 104 L C 0.957 177.852 176.870 0.041 0.000 1.085 104 L CA -0.856 53.999 54.840 0.025 0.000 0.813 104 L CB 0.720 42.792 42.059 0.022 0.000 1.157 104 L HN -0.123 nan 8.230 nan 0.000 0.436 105 K N 2.401 122.828 120.400 0.045 0.000 2.484 105 K HA -0.002 4.320 4.320 0.003 0.000 0.280 105 K C 0.349 176.991 176.600 0.070 0.000 1.013 105 K CA -0.093 56.220 56.287 0.043 0.000 1.029 105 K CB 0.674 33.191 32.500 0.028 0.000 0.902 105 K HN 0.587 nan 8.250 nan 0.000 0.481 106 S N 3.611 119.347 115.700 0.061 0.000 2.593 106 S HA -0.152 4.320 4.470 0.003 0.000 0.300 106 S C -0.657 174.007 174.600 0.107 0.000 1.267 106 S CA -0.159 58.093 58.200 0.086 0.000 1.065 106 S CB -0.042 63.193 63.200 0.058 0.000 0.807 106 S HN 0.460 nan 8.310 nan 0.000 0.499 107 Y N 7.161 127.481 120.300 0.033 0.000 2.359 107 Y HA 0.388 4.941 4.550 0.004 0.000 0.330 107 Y C -1.690 174.230 175.900 0.032 0.000 1.143 107 Y CA -1.891 56.232 58.100 0.039 0.000 1.318 107 Y CB 0.626 39.122 38.460 0.060 0.000 1.234 107 Y HN 0.534 nan 8.280 nan 0.000 0.522 108 P HA 0.070 nan 4.420 nan 0.000 0.271 108 P C -0.132 177.150 177.300 -0.031 0.000 1.216 108 P CA 0.163 63.146 63.100 -0.194 0.000 0.776 108 P CB 1.203 32.712 31.700 -0.319 0.000 0.881 109 L N 1.507 122.743 121.223 0.021 0.000 2.607 109 L HA 0.073 4.415 4.340 0.003 0.000 0.228 109 L C 0.962 177.834 176.870 0.003 0.000 1.123 109 L CA 0.501 55.387 54.840 0.076 0.000 0.890 109 L CB -0.295 41.817 42.059 0.089 0.000 1.103 109 L HN 0.386 nan 8.230 nan 0.000 0.468 110 D N 0.372 120.731 120.400 -0.068 0.000 2.501 110 D HA 0.124 4.767 4.640 0.003 0.000 0.224 110 D C 0.378 176.567 176.300 -0.186 0.000 1.202 110 D CA -0.244 53.703 54.000 -0.088 0.000 0.829 110 D CB -0.179 40.605 40.800 -0.026 0.000 1.023 110 D HN 0.324 nan 8.370 nan 0.000 0.499 111 I N -3.010 117.375 120.570 -0.308 0.000 2.607 111 I HA 0.581 4.753 4.170 0.003 0.000 0.305 111 I C -0.031 175.790 176.117 -0.493 0.000 0.995 111 I CA -0.828 60.252 61.300 -0.366 0.000 1.148 111 I CB 1.751 39.482 38.000 -0.448 0.000 1.323 111 I HN -0.267 nan 8.210 nan 0.000 0.461 112 H N 0.614 119.704 119.070 0.032 0.000 2.602 112 H HA 0.193 4.750 4.556 0.003 0.000 0.222 112 H C 0.382 175.854 175.328 0.239 0.000 0.886 112 H CA -0.257 55.917 56.048 0.211 0.000 1.008 112 H CB 0.307 30.141 29.762 0.120 0.000 1.380 112 H HN 0.621 nan 8.280 nan 0.000 0.417 113 N N 1.815 120.650 118.700 0.224 0.000 2.412 113 N HA -0.086 4.656 4.740 0.003 0.000 0.254 113 N C 1.407 177.058 175.510 0.236 0.000 1.232 113 N CA 0.265 53.422 53.050 0.177 0.000 0.880 113 N CB 1.122 39.663 38.487 0.091 0.000 1.076 113 N HN 0.037 nan 8.380 nan 0.000 0.458 114 V N 3.388 123.433 119.914 0.219 0.000 2.317 114 V HA -0.281 3.841 4.120 0.003 0.000 0.251 114 V C 2.309 178.498 176.094 0.158 0.000 1.065 114 V CA 1.703 64.127 62.300 0.207 0.000 1.049 114 V CB -0.454 31.458 31.823 0.149 0.000 0.651 114 V HN 0.674 nan 8.190 nan 0.000 0.450 115 Q N -0.565 119.297 119.800 0.103 0.000 2.124 115 Q HA -0.200 4.142 4.340 0.003 0.000 0.202 115 Q C 2.063 178.098 176.000 0.058 0.000 0.977 115 Q CA 1.608 57.451 55.803 0.068 0.000 0.850 115 Q CB -0.544 28.219 28.738 0.043 0.000 0.901 115 Q HN 0.658 nan 8.270 nan 0.000 0.429 116 D N -0.236 120.187 120.400 0.038 0.000 2.097 116 D HA -0.122 4.520 4.640 0.003 0.000 0.197 116 D C 1.888 178.165 176.300 -0.038 0.000 0.984 116 D CA 1.082 55.059 54.000 -0.038 0.000 0.826 116 D CB -0.313 40.420 40.800 -0.112 0.000 0.973 116 D HN 0.437 nan 8.370 nan 0.000 0.460 117 H N 0.161 119.275 119.070 0.073 0.000 2.353 117 H HA 0.004 4.562 4.556 0.004 0.000 0.300 117 H C 2.270 177.677 175.328 0.131 0.000 1.090 117 H CA 0.776 56.911 56.048 0.146 0.000 1.327 117 H CB -0.076 29.789 29.762 0.171 0.000 1.383 117 H HN 0.043 nan 8.280 nan 0.000 0.508 118 L N 0.371 121.712 121.223 0.197 0.000 2.046 118 L HA -0.210 4.132 4.340 0.003 0.000 0.208 118 L C 2.202 179.131 176.870 0.098 0.000 1.077 118 L CA 1.414 56.322 54.840 0.114 0.000 0.747 118 L CB -0.253 41.845 42.059 0.065 0.000 0.896 118 L HN 0.267 nan 8.230 nan 0.000 0.432 119 K N -0.505 119.941 120.400 0.077 0.000 2.057 119 K HA -0.143 4.179 4.320 0.003 0.000 0.206 119 K C 2.085 178.726 176.600 0.069 0.000 1.050 119 K CA 1.005 57.325 56.287 0.055 0.000 0.935 119 K CB -0.048 32.466 32.500 0.023 0.000 0.715 119 K HN 0.206 nan 8.250 nan 0.000 0.439 120 E N 1.085 121.325 120.200 0.067 0.000 2.077 120 E HA -0.159 4.193 4.350 0.003 0.000 0.193 120 E C 2.147 178.902 176.600 0.258 0.000 0.989 120 E CA 1.013 57.459 56.400 0.077 0.000 0.800 120 E CB -0.203 29.422 29.700 -0.126 0.000 0.746 120 E HN 0.298 nan 8.360 nan 0.000 0.452 121 L N 0.530 121.945 121.223 0.320 0.000 2.046 121 L HA -0.146 4.196 4.340 0.003 0.000 0.208 121 L C 2.586 179.607 176.870 0.251 0.000 1.077 121 L CA 1.129 56.161 54.840 0.321 0.000 0.747 121 L CB -0.552 41.619 42.059 0.187 0.000 0.896 121 L HN 0.059 nan 8.230 nan 0.000 0.432 122 A N -0.086 122.821 122.820 0.144 0.000 1.908 122 A HA -0.257 4.065 4.320 0.003 0.000 0.218 122 A C 1.926 179.597 177.584 0.146 0.000 1.181 122 A CA 2.138 54.247 52.037 0.121 0.000 0.627 122 A CB -0.564 18.486 19.000 0.082 0.000 0.818 122 A HN 0.365 nan 8.150 nan 0.000 0.445 123 D N -0.654 119.823 120.400 0.128 0.000 2.117 123 D HA -0.112 4.530 4.640 0.003 0.000 0.197 123 D C 2.239 178.607 176.300 0.113 0.000 0.987 123 D CA 1.284 55.343 54.000 0.099 0.000 0.829 123 D CB -0.272 40.571 40.800 0.072 0.000 0.961 123 D HN 0.472 nan 8.370 nan 0.000 0.460 124 R N -0.830 119.769 120.500 0.164 0.000 2.093 124 R HA -0.037 4.305 4.340 0.003 0.000 0.224 124 R C 2.299 178.644 176.300 0.077 0.000 1.101 124 R CA 0.509 56.682 56.100 0.123 0.000 0.979 124 R CB -0.291 30.102 30.300 0.156 0.000 0.877 124 R HN 0.219 nan 8.270 nan 0.000 0.441 125 Y N 0.690 120.990 120.300 0.001 0.000 2.207 125 Y HA -0.201 4.351 4.550 0.003 0.000 0.287 125 Y C 2.421 178.288 175.900 -0.054 0.000 1.156 125 Y CA 1.395 59.468 58.100 -0.045 0.000 1.182 125 Y CB -0.353 38.097 38.460 -0.016 0.000 0.979 125 Y HN 0.129 nan 8.280 nan 0.000 0.521 126 A N -0.889 122.006 122.820 0.126 0.000 1.930 126 A HA -0.103 4.219 4.320 0.003 0.000 0.217 126 A C 2.397 179.985 177.584 0.005 0.000 1.175 126 A CA 1.581 53.653 52.037 0.057 0.000 0.627 126 A CB -1.087 17.949 19.000 0.061 0.000 0.815 126 A HN 0.231 nan 8.150 nan 0.000 0.443 127 V N -0.275 119.639 119.914 -0.001 0.000 2.295 127 V HA -0.245 3.877 4.120 0.003 0.000 0.246 127 V C 2.584 178.640 176.094 -0.062 0.000 1.049 127 V CA 2.139 64.424 62.300 -0.025 0.000 1.024 127 V CB -0.803 31.010 31.823 -0.017 0.000 0.648 127 V HN 0.379 nan 8.190 nan 0.000 0.447 128 V N 0.200 120.045 119.914 -0.116 0.000 2.307 128 V HA -0.227 3.896 4.120 0.003 0.000 0.245 128 V C 2.700 178.705 176.094 -0.149 0.000 1.045 128 V CA 1.943 64.135 62.300 -0.181 0.000 1.024 128 V CB -1.193 30.396 31.823 -0.390 0.000 0.651 128 V HN 0.551 nan 8.190 nan 0.000 0.449 129 A N 0.635 123.374 122.820 -0.134 0.000 1.883 129 A HA -0.242 4.080 4.320 0.003 0.000 0.217 129 A C 2.065 179.607 177.584 -0.072 0.000 1.186 129 A CA 2.179 54.156 52.037 -0.099 0.000 0.624 129 A CB -0.705 18.260 19.000 -0.058 0.000 0.822 129 A HN 0.589 nan 8.150 nan 0.000 0.444 130 N N -0.165 118.503 118.700 -0.054 0.000 2.244 130 N HA -0.127 4.615 4.740 0.003 0.000 0.183 130 N C 1.398 176.872 175.510 -0.060 0.000 1.016 130 N CA 1.619 54.640 53.050 -0.047 0.000 0.866 130 N CB -0.441 38.028 38.487 -0.030 0.000 0.980 130 N HN 0.672 nan 8.380 nan 0.000 0.430 131 D N 0.126 120.486 120.400 -0.067 0.000 2.123 131 D HA -0.052 4.590 4.640 0.003 0.000 0.200 131 D C 1.838 178.061 176.300 -0.127 0.000 0.976 131 D CA 0.338 54.288 54.000 -0.083 0.000 0.831 131 D CB 0.092 40.849 40.800 -0.071 0.000 0.974 131 D HN -0.063 nan 8.370 nan 0.000 0.469 132 V N 0.196 120.041 119.914 -0.116 0.000 2.626 132 V HA -0.100 4.022 4.120 0.003 0.000 0.252 132 V C 2.337 178.330 176.094 -0.168 0.000 1.067 132 V CA 1.536 63.724 62.300 -0.187 0.000 1.081 132 V CB -0.415 31.393 31.823 -0.025 0.000 0.686 132 V HN 0.160 nan 8.190 nan 0.000 0.468 133 R N -0.191 120.248 120.500 -0.101 0.000 2.081 133 R HA -0.166 4.176 4.340 0.003 0.000 0.235 133 R C 2.375 178.632 176.300 -0.071 0.000 1.131 133 R CA 1.876 57.932 56.100 -0.073 0.000 0.960 133 R CB -0.159 30.105 30.300 -0.060 0.000 0.856 133 R HN 0.480 nan 8.270 nan 0.000 0.436 134 K N -0.403 119.947 120.400 -0.084 0.000 2.148 134 K HA -0.040 4.282 4.320 0.003 0.000 0.204 134 K C 1.973 178.519 176.600 -0.090 0.000 1.050 134 K CA 1.075 57.319 56.287 -0.072 0.000 0.942 134 K CB -0.024 32.437 32.500 -0.066 0.000 0.724 134 K HN 0.179 nan 8.250 nan 0.000 0.446 135 A N 1.527 124.237 122.820 -0.183 0.000 1.972 135 A HA -0.153 4.169 4.320 0.003 0.000 0.219 135 A C 2.034 179.595 177.584 -0.039 0.000 1.169 135 A CA 1.175 53.044 52.037 -0.279 0.000 0.635 135 A CB -0.618 17.901 19.000 -0.803 0.000 0.810 135 A HN 0.180 nan 8.150 nan 0.000 0.446 136 I N -0.269 120.316 120.570 0.027 0.000 2.118 136 I HA -0.284 3.888 4.170 0.003 0.000 0.241 136 I C 2.637 178.820 176.117 0.109 0.000 1.070 136 I CA 1.518 62.914 61.300 0.161 0.000 1.327 136 I CB -0.632 37.415 38.000 0.079 0.000 1.034 136 I HN 0.394 nan 8.210 nan 0.000 0.405 137 G N -0.286 108.542 108.800 0.045 0.000 2.511 137 G HA2 -0.132 3.830 3.960 0.003 0.000 0.217 137 G HA3 -0.132 3.830 3.960 0.003 0.000 0.217 137 G C 1.492 176.412 174.900 0.034 0.000 1.133 137 G CA 0.198 45.316 45.100 0.029 0.000 0.792 137 G HN 0.418 nan 8.290 nan 0.000 0.539 138 E N 0.426 120.649 120.200 0.039 0.000 2.208 138 E HA 0.125 4.477 4.350 0.003 0.000 0.193 138 E C 1.462 178.105 176.600 0.072 0.000 0.988 138 E CA 0.192 56.616 56.400 0.040 0.000 0.828 138 E CB 0.052 29.764 29.700 0.019 0.000 0.763 138 E HN 0.353 nan 8.360 nan 0.000 0.478 139 A N 1.578 124.474 122.820 0.126 0.000 2.396 139 A HA 0.050 4.373 4.320 0.003 0.000 0.279 139 A C 0.652 178.264 177.584 0.046 0.000 1.165 139 A CA -0.009 52.100 52.037 0.119 0.000 0.824 139 A CB 0.277 19.380 19.000 0.172 0.000 1.100 139 A HN 0.052 nan 8.150 nan 0.000 0.516 140 K N 1.460 121.874 120.400 0.022 0.000 2.314 140 K HA -0.028 4.294 4.320 0.003 0.000 0.198 140 K C -0.094 176.497 176.600 -0.015 0.000 1.045 140 K CA 0.508 56.797 56.287 0.003 0.000 0.988 140 K CB 0.123 32.625 32.500 0.002 0.000 0.783 140 K HN 0.831 nan 8.250 nan 0.000 0.484 141 D N 1.228 121.610 120.400 -0.029 0.000 2.325 141 D HA 0.004 4.646 4.640 0.003 0.000 0.251 141 D C 0.361 176.620 176.300 -0.069 0.000 1.196 141 D CA 0.050 54.018 54.000 -0.054 0.000 0.866 141 D CB 1.152 41.908 40.800 -0.074 0.000 1.101 141 D HN -0.028 nan 8.370 nan 0.000 0.476 142 E N 2.038 122.203 120.200 -0.058 0.000 2.077 142 E HA -0.147 4.205 4.350 0.003 0.000 0.193 142 E C 1.127 177.678 176.600 -0.083 0.000 0.989 142 E CA 1.080 57.446 56.400 -0.057 0.000 0.800 142 E CB 0.097 29.772 29.700 -0.042 0.000 0.746 142 E HN 0.531 nan 8.360 nan 0.000 0.452 143 D N -0.108 120.235 120.400 -0.094 0.000 2.123 143 D HA -0.128 4.514 4.640 0.003 0.000 0.196 143 D C 1.882 178.072 176.300 -0.183 0.000 0.992 143 D CA 1.550 55.482 54.000 -0.115 0.000 0.833 143 D CB -0.515 40.223 40.800 -0.104 0.000 0.954 143 D HN 0.150 nan 8.370 nan 0.000 0.455 144 T N 0.586 114.996 114.554 -0.239 0.000 2.777 144 T HA -0.086 4.266 4.350 0.003 0.000 0.266 144 T C 2.021 176.403 174.700 -0.529 0.000 1.040 144 T CA 1.430 63.258 62.100 -0.453 0.000 1.141 144 T CB -0.306 68.305 68.868 -0.428 0.000 0.868 144 T HN 0.197 nan 8.240 nan 0.000 0.444 145 A N 1.550 124.229 122.820 -0.236 0.000 1.940 145 A HA -0.184 4.138 4.320 0.003 0.000 0.219 145 A C 2.075 179.624 177.584 -0.058 0.000 1.176 145 A CA 2.187 54.184 52.037 -0.066 0.000 0.631 145 A CB -0.859 18.139 19.000 -0.004 0.000 0.814 145 A HN 0.544 nan 8.150 nan 0.000 0.446 146 D N -0.350 119.993 120.400 -0.095 0.000 2.117 146 D HA -0.113 4.529 4.640 0.003 0.000 0.197 146 D C 1.727 177.986 176.300 -0.068 0.000 0.987 146 D CA 1.356 55.318 54.000 -0.063 0.000 0.829 146 D CB -0.209 40.554 40.800 -0.062 0.000 0.961 146 D HN 0.485 nan 8.370 nan 0.000 0.460 147 I N -0.238 120.241 120.570 -0.151 0.000 2.163 147 I HA -0.270 3.902 4.170 0.003 0.000 0.243 147 I C 1.751 177.843 176.117 -0.043 0.000 1.085 147 I CA 0.705 61.922 61.300 -0.139 0.000 1.347 147 I CB -0.307 37.532 38.000 -0.269 0.000 1.044 147 I HN 0.062 nan 8.210 nan 0.000 0.408 148 F N 0.872 120.770 119.950 -0.086 0.000 2.216 148 F HA -0.164 4.365 4.527 0.003 0.000 0.300 148 F C 2.732 178.473 175.800 -0.099 0.000 1.085 148 F CA 1.256 59.192 58.000 -0.106 0.000 1.326 148 F CB -1.741 37.210 39.000 -0.082 0.000 1.027 148 F HN 0.042 nan 8.300 nan 0.000 0.497 149 T N -0.106 114.509 114.554 0.100 0.000 2.777 149 T HA -0.108 4.244 4.350 0.003 0.000 0.266 149 T C 2.336 177.023 174.700 -0.020 0.000 1.040 149 T CA 1.290 63.406 62.100 0.025 0.000 1.141 149 T CB -0.580 68.294 68.868 0.012 0.000 0.868 149 T HN 0.252 nan 8.240 nan 0.000 0.444 150 A N 1.437 124.251 122.820 -0.009 0.000 1.898 150 A HA 0.199 4.521 4.320 0.003 0.000 0.216 150 A C 2.628 180.111 177.584 -0.168 0.000 1.181 150 A CA 1.740 53.779 52.037 0.002 0.000 0.620 150 A CB -1.049 18.017 19.000 0.109 0.000 0.819 150 A HN 0.496 nan 8.150 nan 0.000 0.442 151 A N -0.824 121.800 122.820 -0.327 0.000 1.898 151 A HA -0.091 4.231 4.320 0.003 0.000 0.216 151 A C 2.492 179.888 177.584 -0.312 0.000 1.181 151 A CA 2.133 53.758 52.037 -0.688 0.000 0.620 151 A CB -0.964 17.835 19.000 -0.335 0.000 0.819 151 A HN 0.573 nan 8.150 nan 0.000 0.442 152 S N -0.652 114.962 115.700 -0.144 0.000 2.368 152 S HA -0.187 4.285 4.470 0.003 0.000 0.225 152 S C 2.181 176.674 174.600 -0.178 0.000 1.030 152 S CA 1.438 59.566 58.200 -0.120 0.000 0.999 152 S CB -0.360 62.800 63.200 -0.067 0.000 0.844 152 S HN 0.597 nan 8.310 nan 0.000 0.459 153 R N 0.550 120.948 120.500 -0.170 0.000 2.091 153 R HA -0.087 4.256 4.340 0.003 0.000 0.238 153 R C 1.995 178.111 176.300 -0.306 0.000 1.136 153 R CA 1.787 57.778 56.100 -0.182 0.000 0.959 153 R CB -0.417 29.812 30.300 -0.118 0.000 0.856 153 R HN 0.428 nan 8.270 nan 0.000 0.437 154 D N 0.218 120.371 120.400 -0.411 0.000 2.097 154 D HA -0.103 4.539 4.640 0.003 0.000 0.197 154 D C 1.913 177.530 176.300 -1.138 0.000 0.984 154 D CA 0.758 54.263 54.000 -0.824 0.000 0.826 154 D CB -0.044 40.379 40.800 -0.627 0.000 0.973 154 D HN 0.036 nan 8.370 nan 0.000 0.460 155 L N 1.082 121.934 121.223 -0.619 0.000 2.083 155 L HA -0.171 4.171 4.340 0.003 0.000 0.209 155 L C 1.669 178.389 176.870 -0.250 0.000 1.083 155 L CA 1.617 56.225 54.840 -0.386 0.000 0.752 155 L CB -0.813 41.094 42.059 -0.253 0.000 0.899 155 L HN 0.006 nan 8.230 nan 0.000 0.433 156 D N -0.556 119.707 120.400 -0.229 0.000 2.144 156 D HA -0.173 4.469 4.640 0.003 0.000 0.200 156 D C 2.166 178.417 176.300 -0.082 0.000 0.978 156 D CA 0.855 54.784 54.000 -0.119 0.000 0.833 156 D CB 0.081 40.815 40.800 -0.111 0.000 0.961 156 D HN 0.228 nan 8.370 nan 0.000 0.470 157 K N -0.181 120.089 120.400 -0.217 0.000 2.026 157 K HA -0.130 4.192 4.320 0.003 0.000 0.208 157 K C 1.845 178.341 176.600 -0.172 0.000 1.048 157 K CA 0.936 57.133 56.287 -0.150 0.000 0.929 157 K CB -0.098 32.207 32.500 -0.325 0.000 0.713 157 K HN -0.018 nan 8.250 nan 0.000 0.439 158 F N 1.212 120.914 119.950 -0.414 0.000 2.186 158 F HA -0.130 4.399 4.527 0.003 0.000 0.299 158 F C 2.166 177.753 175.800 -0.355 0.000 1.090 158 F CA 0.433 57.998 58.000 -0.724 0.000 1.307 158 F CB -1.157 37.149 39.000 -1.157 0.000 1.019 158 F HN 0.080 nan 8.300 nan 0.000 0.489 159 L N -0.419 120.832 121.223 0.047 0.000 2.046 159 L HA -0.201 4.141 4.340 0.003 0.000 0.208 159 L C 2.282 179.257 176.870 0.174 0.000 1.077 159 L CA 1.736 56.633 54.840 0.094 0.000 0.747 159 L CB -1.130 40.999 42.059 0.117 0.000 0.896 159 L HN 0.313 nan 8.230 nan 0.000 0.432 160 W N -0.385 120.934 121.300 0.032 0.000 2.355 160 W HA -0.238 4.424 4.660 0.004 0.000 0.309 160 W C 2.143 178.822 176.519 0.267 0.000 1.206 160 W CA 1.438 58.844 57.345 0.102 0.000 1.284 160 W CB -0.719 28.775 29.460 0.056 0.000 1.145 160 W HN 0.154 nan 8.180 nan 0.000 0.502 161 F N 0.815 120.612 119.950 -0.255 0.000 2.126 161 F HA -0.189 4.339 4.527 0.003 0.000 0.299 161 F C 2.345 178.051 175.800 -0.156 0.000 1.096 161 F CA 1.398 59.185 58.000 -0.355 0.000 1.255 161 F CB -1.436 37.560 39.000 -0.007 0.000 0.997 161 F HN -0.084 nan 8.300 nan 0.000 0.479 162 I N -0.146 120.520 120.570 0.161 0.000 2.142 162 I HA -0.287 3.885 4.170 0.003 0.000 0.240 162 I C 2.279 178.414 176.117 0.030 0.000 1.078 162 I CA 1.468 62.803 61.300 0.058 0.000 1.343 162 I CB -0.552 37.439 38.000 -0.016 0.000 1.046 162 I HN 0.109 nan 8.210 nan 0.000 0.405 163 E N 0.406 120.642 120.200 0.060 0.000 2.160 163 E HA -0.179 4.173 4.350 0.003 0.000 0.195 163 E C 2.196 178.825 176.600 0.049 0.000 0.991 163 E CA 1.457 57.901 56.400 0.073 0.000 0.810 163 E CB -0.083 29.693 29.700 0.127 0.000 0.742 163 E HN 0.371 nan 8.360 nan 0.000 0.466 164 S N 0.782 116.482 115.700 -0.001 0.000 2.515 164 S HA 0.007 4.479 4.470 0.003 0.000 0.231 164 S C 1.288 175.847 174.600 -0.069 0.000 0.987 164 S CA 0.262 58.438 58.200 -0.041 0.000 0.936 164 S CB 0.014 63.103 63.200 -0.185 0.000 0.766 164 S HN 0.258 nan 8.310 nan 0.000 0.528 165 N N 0.871 119.528 118.700 -0.071 0.000 2.353 165 N HA 0.203 4.945 4.740 0.003 0.000 0.185 165 N C -0.005 175.491 175.510 -0.023 0.000 1.098 165 N CA 0.204 53.214 53.050 -0.067 0.000 0.872 165 N CB 0.342 38.775 38.487 -0.090 0.000 0.970 165 N HN 0.395 nan 8.380 nan 0.000 0.467 166 I N 1.921 122.491 120.570 -0.000 0.000 2.441 166 I HA 0.028 4.200 4.170 0.003 0.000 0.287 166 I C 0.873 177.000 176.117 0.016 0.000 1.049 166 I CA -0.172 61.137 61.300 0.016 0.000 1.381 166 I CB 0.848 38.865 38.000 0.029 0.000 1.409 166 I HN -0.091 nan 8.210 nan 0.000 0.523 167 E N 0.000 120.209 120.200 0.015 0.000 2.725 167 E HA 0.000 4.352 4.350 0.003 0.000 0.291 167 E CA 0.000 56.409 56.400 0.014 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440