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 2o5f_1_A DATA FIRST_RESID 7 DATA SEQUENCE ERLDLVNERD EVVGQILRTD PALRWERVRV VNAFLRNSQG QLWIPRRXXX DATA SEQUENCE XXXXPNALDV SVGGAVQSGE TYEEAFRREA REELNVEIDA LSWRPLASFS DATA SEQUENCE PFQTTLSSFM CVYELRSDAT PIFNPNDISG GEWLTPEHLL ARIAAGEAAK DATA SEQUENCE GDLAELVRRC YR 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.601 176.600 0.002 0.000 1.382 7 E CA 0.000 56.407 56.400 0.011 0.000 0.976 7 E CB 0.000 29.704 29.700 0.007 0.000 0.812 8 R N 1.685 122.185 120.500 -0.001 0.000 2.460 8 R HA 0.648 4.984 4.340 -0.006 0.000 0.303 8 R C -1.053 175.241 176.300 -0.008 0.000 0.968 8 R CA -0.410 55.684 56.100 -0.010 0.000 0.889 8 R CB 0.998 31.292 30.300 -0.011 0.000 1.123 8 R HN 0.056 nan 8.270 nan 0.000 0.455 9 L N 2.190 123.403 121.223 -0.018 0.000 2.341 9 L HA 0.459 4.795 4.340 -0.006 0.000 0.267 9 L C -0.555 176.303 176.870 -0.021 0.000 1.009 9 L CA -1.271 53.561 54.840 -0.013 0.000 0.819 9 L CB 2.002 44.053 42.059 -0.014 0.000 1.323 9 L HN 0.524 nan 8.230 nan 0.000 0.425 10 D N 1.752 122.140 120.400 -0.020 0.000 2.302 10 D HA 0.442 5.078 4.640 -0.006 0.000 0.248 10 D C -0.409 175.883 176.300 -0.014 0.000 1.094 10 D CA -0.005 53.980 54.000 -0.025 0.000 0.897 10 D CB 1.699 42.473 40.800 -0.042 0.000 1.200 10 D HN 0.214 nan 8.370 nan 0.000 0.429 11 L N 1.922 123.137 121.223 -0.013 0.000 2.307 11 L HA 0.446 4.782 4.340 -0.006 0.000 0.282 11 L C 0.088 176.957 176.870 -0.002 0.000 1.051 11 L CA -0.819 54.023 54.840 0.004 0.000 0.804 11 L CB 1.426 43.485 42.059 0.000 0.000 1.197 11 L HN 0.148 nan 8.230 nan 0.000 0.431 12 V N -0.419 119.506 119.914 0.018 0.000 2.914 12 V HA 0.643 4.759 4.120 -0.006 0.000 0.314 12 V C -0.550 175.545 176.094 0.000 0.000 1.084 12 V CA -0.946 61.324 62.300 -0.049 0.000 0.963 12 V CB 1.830 33.546 31.823 -0.178 0.000 1.025 12 V HN 0.844 nan 8.190 nan 0.000 0.432 13 N N 1.097 119.762 118.700 -0.058 0.000 2.495 13 N HA 0.319 5.056 4.740 -0.006 0.000 0.294 13 N C 0.533 176.066 175.510 0.039 0.000 1.276 13 N CA -0.247 52.810 53.050 0.012 0.000 0.973 13 N CB 0.205 38.680 38.487 -0.020 0.000 1.143 13 N HN 0.668 nan 8.380 nan 0.000 0.589 14 E N -1.076 119.174 120.200 0.083 0.000 2.267 14 E HA -0.058 4.288 4.350 -0.006 0.000 0.197 14 E C 0.915 177.640 176.600 0.207 0.000 0.998 14 E CA 1.019 57.541 56.400 0.204 0.000 0.830 14 E CB -0.008 29.651 29.700 -0.069 0.000 0.751 14 E HN 0.334 nan 8.360 nan 0.000 0.491 15 R N 0.404 120.908 120.500 0.008 0.000 2.334 15 R HA 0.039 4.375 4.340 -0.006 0.000 0.220 15 R C -0.125 176.083 176.300 -0.154 0.000 0.917 15 R CA 0.332 56.422 56.100 -0.018 0.000 1.073 15 R CB -0.091 30.198 30.300 -0.018 0.000 1.056 15 R HN 0.067 nan 8.270 nan 0.000 0.506 16 D N 1.462 121.584 120.400 -0.464 0.000 2.835 16 D HA -0.162 4.474 4.640 -0.006 0.000 0.230 16 D C -1.067 175.077 176.300 -0.259 0.000 1.130 16 D CA 0.767 54.381 54.000 -0.644 0.000 0.738 16 D CB -0.859 39.665 40.800 -0.460 0.000 1.090 16 D HN 0.344 nan 8.370 nan 0.000 0.433 17 E N -0.519 119.568 120.200 -0.188 0.000 2.179 17 E HA 0.480 4.827 4.350 -0.006 0.000 0.275 17 E C 0.008 176.556 176.600 -0.086 0.000 0.945 17 E CA -1.153 55.189 56.400 -0.096 0.000 0.792 17 E CB 1.785 31.448 29.700 -0.061 0.000 1.125 17 E HN 0.007 nan 8.360 nan 0.000 0.397 18 V N 3.472 123.349 119.914 -0.061 0.000 2.529 18 V HA -0.018 4.098 4.120 -0.006 0.000 0.292 18 V C 0.928 177.003 176.094 -0.033 0.000 1.028 18 V CA 0.224 62.495 62.300 -0.047 0.000 1.074 18 V CB 0.715 32.514 31.823 -0.040 0.000 0.958 18 V HN 0.671 nan 8.190 nan 0.000 0.481 19 V N 1.554 121.453 119.914 -0.025 0.000 3.252 19 V HA 0.859 4.975 4.120 -0.006 0.000 0.320 19 V C 0.497 176.584 176.094 -0.013 0.000 1.459 19 V CA 0.570 62.860 62.300 -0.017 0.000 1.095 19 V CB -0.086 31.730 31.823 -0.012 0.000 0.997 19 V HN 1.196 nan 8.190 nan 0.000 0.469 20 G N -0.064 108.727 108.800 -0.015 0.000 2.345 20 G HA2 0.486 4.442 3.960 -0.006 0.000 0.285 20 G HA3 0.486 4.442 3.960 -0.006 0.000 0.285 20 G C -2.073 172.817 174.900 -0.017 0.000 1.297 20 G CA -0.497 44.594 45.100 -0.014 0.000 0.875 20 G HN 0.312 nan 8.290 nan 0.000 0.506 21 Q N -1.172 118.617 119.800 -0.018 0.000 2.495 21 Q HA 0.872 5.209 4.340 -0.006 0.000 0.287 21 Q C -0.838 175.145 176.000 -0.028 0.000 1.078 21 Q CA -0.585 55.205 55.803 -0.022 0.000 0.793 21 Q CB 2.953 31.679 28.738 -0.020 0.000 1.459 21 Q HN 0.910 nan 8.270 nan 0.000 0.422 22 I N 0.200 120.748 120.570 -0.036 0.000 2.842 22 I HA 0.381 4.547 4.170 -0.006 0.000 0.297 22 I C -1.625 174.460 176.117 -0.053 0.000 1.380 22 I CA -0.914 60.356 61.300 -0.049 0.000 1.018 22 I CB 1.422 39.381 38.000 -0.068 0.000 1.311 22 I HN 0.536 nan 8.210 nan 0.000 0.439 23 L N 5.701 126.893 121.223 -0.051 0.000 2.380 23 L HA 0.281 4.618 4.340 -0.006 0.000 0.273 23 L C 1.350 178.179 176.870 -0.068 0.000 1.138 23 L CA -0.181 54.632 54.840 -0.045 0.000 0.832 23 L CB 0.833 42.872 42.059 -0.034 0.000 1.124 23 L HN 0.682 nan 8.230 nan 0.000 0.454 24 R N 1.558 122.028 120.500 -0.051 0.000 2.139 24 R HA -0.164 4.173 4.340 -0.006 0.000 0.243 24 R C 1.681 177.943 176.300 -0.063 0.000 1.145 24 R CA 2.223 58.288 56.100 -0.059 0.000 0.976 24 R CB -0.438 29.868 30.300 0.010 0.000 0.866 24 R HN 0.811 nan 8.270 nan 0.000 0.449 25 T N -2.477 112.055 114.554 -0.036 0.000 3.122 25 T HA 0.089 4.435 4.350 -0.006 0.000 0.250 25 T C 0.267 174.942 174.700 -0.042 0.000 1.067 25 T CA -0.304 61.781 62.100 -0.025 0.000 0.966 25 T CB -0.194 68.671 68.868 -0.005 0.000 1.002 25 T HN 0.086 nan 8.240 nan 0.000 0.542 26 D N 3.414 123.775 120.400 -0.065 0.000 2.417 26 D HA 0.076 4.712 4.640 -0.006 0.000 0.250 26 D C -0.986 175.269 176.300 -0.074 0.000 1.166 26 D CA -1.708 52.254 54.000 -0.064 0.000 0.881 26 D CB 1.813 42.570 40.800 -0.072 0.000 1.164 26 D HN 0.097 nan 8.370 nan 0.000 0.467 27 P HA -0.108 nan 4.420 nan 0.000 0.223 27 P C 0.658 177.925 177.300 -0.055 0.000 1.144 27 P CA 0.587 63.661 63.100 -0.044 0.000 0.783 27 P CB 0.238 31.923 31.700 -0.025 0.000 0.771 28 A N -0.664 122.119 122.820 -0.062 0.000 2.251 28 A HA 0.114 4.431 4.320 -0.006 0.000 0.209 28 A C 0.975 178.501 177.584 -0.098 0.000 1.187 28 A CA -0.295 51.705 52.037 -0.061 0.000 0.823 28 A CB -0.956 18.017 19.000 -0.044 0.000 0.846 28 A HN 0.185 nan 8.150 nan 0.000 0.486 29 L N 1.182 122.313 121.223 -0.153 0.000 2.540 29 L HA 0.160 4.496 4.340 -0.006 0.000 0.276 29 L C -0.164 176.531 176.870 -0.290 0.000 1.212 29 L CA 0.645 55.326 54.840 -0.264 0.000 0.893 29 L CB 0.096 41.913 42.059 -0.402 0.000 1.138 29 L HN 0.185 nan 8.230 nan 0.000 0.491 30 R N 4.618 124.955 120.500 -0.271 0.000 2.476 30 R HA 0.096 4.433 4.340 -0.006 0.000 0.305 30 R C 0.196 176.390 176.300 -0.177 0.000 0.965 30 R CA -0.314 55.685 56.100 -0.168 0.000 0.867 30 R CB 0.745 31.027 30.300 -0.030 0.000 1.176 30 R HN 0.882 nan 8.270 nan 0.000 0.447 31 W N 1.743 123.046 121.300 0.006 0.000 2.392 31 W HA -0.144 4.514 4.660 -0.004 0.000 0.279 31 W C 2.022 178.536 176.519 -0.007 0.000 1.225 31 W CA 0.772 58.117 57.345 0.001 0.000 1.233 31 W CB 0.385 29.830 29.460 -0.024 0.000 1.122 31 W HN 0.577 nan 8.180 nan 0.000 0.561 32 E N 0.916 121.195 120.200 0.131 0.000 2.478 32 E HA -0.102 4.244 4.350 -0.006 0.000 0.198 32 E C 1.223 177.943 176.600 0.199 0.000 1.046 32 E CA 0.838 57.218 56.400 -0.034 0.000 0.870 32 E CB -0.419 29.103 29.700 -0.297 0.000 0.818 32 E HN 0.400 nan 8.360 nan 0.000 0.527 33 R N 0.897 121.529 120.500 0.221 0.000 2.432 33 R HA 0.204 4.540 4.340 -0.006 0.000 0.260 33 R C 0.491 176.920 176.300 0.214 0.000 0.935 33 R CA 0.143 56.397 56.100 0.256 0.000 1.080 33 R CB 1.071 31.458 30.300 0.144 0.000 1.155 33 R HN 0.128 nan 8.270 nan 0.000 0.531 34 V N -2.788 117.280 119.914 0.257 0.000 3.158 34 V HA 0.596 4.712 4.120 -0.006 0.000 0.311 34 V C -0.793 175.499 176.094 0.331 0.000 1.181 34 V CA -1.429 61.004 62.300 0.222 0.000 1.054 34 V CB 2.286 34.192 31.823 0.139 0.000 1.085 34 V HN -0.028 nan 8.190 nan 0.000 0.446 35 R N 0.709 121.356 120.500 0.244 0.000 2.589 35 R HA 0.866 5.202 4.340 -0.006 0.000 0.293 35 R C -0.911 175.534 176.300 0.242 0.000 0.963 35 R CA -0.542 55.720 56.100 0.271 0.000 0.905 35 R CB 2.045 32.388 30.300 0.073 0.000 1.144 35 R HN 1.004 nan 8.270 nan 0.000 0.459 36 V N -1.170 118.920 119.914 0.293 0.000 3.141 36 V HA 0.797 4.914 4.120 -0.006 0.000 0.312 36 V C -0.315 175.938 176.094 0.265 0.000 1.157 36 V CA -0.940 61.491 62.300 0.218 0.000 1.041 36 V CB 2.071 33.971 31.823 0.127 0.000 1.071 36 V HN 0.552 nan 8.190 nan 0.000 0.441 37 V N -0.320 119.714 119.914 0.200 0.000 2.823 37 V HA 0.783 4.899 4.120 -0.006 0.000 0.312 37 V C -0.833 175.309 176.094 0.080 0.000 1.072 37 V CA -0.571 61.854 62.300 0.207 0.000 0.937 37 V CB 1.780 33.793 31.823 0.315 0.000 1.013 37 V HN 1.025 nan 8.190 nan 0.000 0.430 38 N N 1.105 119.805 118.700 0.001 0.000 2.277 38 N HA 0.868 5.604 4.740 -0.006 0.000 0.286 38 N C -0.943 174.464 175.510 -0.172 0.000 1.140 38 N CA -0.119 52.864 53.050 -0.112 0.000 0.799 38 N CB 2.493 40.886 38.487 -0.157 0.000 1.596 38 N HN 1.282 nan 8.380 nan 0.000 0.473 39 A N 1.042 123.716 122.820 -0.244 0.000 2.572 39 A HA 0.802 5.118 4.320 -0.006 0.000 0.295 39 A C -1.897 175.535 177.584 -0.254 0.000 1.072 39 A CA -0.497 51.440 52.037 -0.166 0.000 0.691 39 A CB 1.080 20.061 19.000 -0.031 0.000 1.291 39 A HN 0.425 nan 8.150 nan 0.000 0.404 40 F N 0.406 120.479 119.950 0.205 0.000 2.520 40 F HA 0.593 5.124 4.527 0.006 0.000 0.322 40 F C -0.219 175.740 175.800 0.266 0.000 1.103 40 F CA -0.715 57.423 58.000 0.229 0.000 0.926 40 F CB 2.176 41.351 39.000 0.292 0.000 1.154 40 F HN 0.442 nan 8.300 nan 0.000 0.453 41 L N 4.988 126.477 121.223 0.444 0.000 2.257 41 L HA 0.527 4.863 4.340 -0.006 0.000 0.290 41 L C -0.414 176.741 176.870 0.476 0.000 1.044 41 L CA -0.194 54.883 54.840 0.394 0.000 0.810 41 L CB 0.539 42.766 42.059 0.281 0.000 1.193 41 L HN 0.660 nan 8.230 nan 0.000 0.425 42 R N 3.723 124.499 120.500 0.459 0.000 2.494 42 R HA 0.469 4.805 4.340 -0.006 0.000 0.305 42 R C -0.534 175.975 176.300 0.349 0.000 0.959 42 R CA -0.663 55.693 56.100 0.425 0.000 0.864 42 R CB 0.976 31.439 30.300 0.272 0.000 1.159 42 R HN 0.878 nan 8.270 nan 0.000 0.446 43 N N 0.956 119.797 118.700 0.236 0.000 2.476 43 N HA 0.009 4.745 4.740 -0.006 0.000 0.287 43 N C 0.421 175.904 175.510 -0.045 0.000 1.262 43 N CA -0.323 52.682 53.050 -0.075 0.000 0.980 43 N CB 0.526 38.644 38.487 -0.616 0.000 1.163 43 N HN 0.510 nan 8.380 nan 0.000 0.592 44 S N -2.226 113.418 115.700 -0.094 0.000 2.561 44 S HA -0.064 4.402 4.470 -0.006 0.000 0.225 44 S C 0.979 175.542 174.600 -0.062 0.000 0.977 44 S CA 0.390 58.558 58.200 -0.053 0.000 0.926 44 S CB -0.495 62.672 63.200 -0.054 0.000 0.769 44 S HN 0.636 nan 8.310 nan 0.000 0.533 45 Q N 0.555 120.295 119.800 -0.100 0.000 2.360 45 Q HA 0.361 4.698 4.340 -0.006 0.000 0.202 45 Q C 1.214 177.183 176.000 -0.051 0.000 0.915 45 Q CA 0.297 56.050 55.803 -0.083 0.000 0.943 45 Q CB 0.255 28.920 28.738 -0.121 0.000 1.064 45 Q HN 0.714 nan 8.270 nan 0.000 0.511 46 G N 0.869 109.652 108.800 -0.029 0.000 2.143 46 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.248 46 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.248 46 G C -0.184 174.696 174.900 -0.032 0.000 0.991 46 G CA -0.044 45.040 45.100 -0.026 0.000 0.689 46 G HN 0.320 nan 8.290 nan 0.000 0.522 47 Q N -0.806 119.023 119.800 0.047 0.000 2.226 47 Q HA 0.756 5.092 4.340 -0.006 0.000 0.256 47 Q C 0.268 176.475 176.000 0.345 0.000 0.962 47 Q CA -0.662 55.237 55.803 0.161 0.000 0.887 47 Q CB 1.642 30.539 28.738 0.265 0.000 1.282 47 Q HN 0.371 nan 8.270 nan 0.000 0.449 48 L N 0.829 122.193 121.223 0.236 0.000 2.317 48 L HA 0.421 4.757 4.340 -0.006 0.000 0.281 48 L C -0.937 176.015 176.870 0.138 0.000 1.024 48 L CA -0.807 54.164 54.840 0.217 0.000 0.810 48 L CB 0.968 43.015 42.059 -0.020 0.000 1.240 48 L HN 0.630 nan 8.230 nan 0.000 0.427 49 W N 5.350 126.461 121.300 -0.315 0.000 2.437 49 W HA 0.376 5.030 4.660 -0.009 0.000 0.312 49 W C -0.749 175.580 176.519 -0.317 0.000 1.242 49 W CA -0.393 56.495 57.345 -0.762 0.000 1.340 49 W CB 0.496 29.212 29.460 -1.240 0.000 1.327 49 W HN 0.182 nan 8.180 nan 0.000 0.476 50 I N 10.297 130.435 120.570 -0.720 0.000 2.328 50 I HA 0.240 4.406 4.170 -0.006 0.000 0.287 50 I C -1.718 173.845 176.117 -0.922 0.000 1.012 50 I CA -2.751 58.211 61.300 -0.563 0.000 1.195 50 I CB 0.781 38.604 38.000 -0.295 0.000 1.350 50 I HN 0.248 nan 8.210 nan 0.000 0.464 51 P HA 0.332 nan 4.420 nan 0.000 0.279 51 P C -0.608 176.407 177.300 -0.475 0.000 1.276 51 P CA -0.816 61.769 63.100 -0.858 0.000 0.801 51 P CB 1.462 32.808 31.700 -0.589 0.000 1.127 52 R N 1.111 121.369 120.500 -0.404 0.000 2.275 52 R HA 0.397 4.733 4.340 -0.006 0.000 0.326 52 R C 0.074 176.261 176.300 -0.189 0.000 0.973 52 R CA -0.381 55.567 56.100 -0.253 0.000 0.854 52 R CB 0.657 30.823 30.300 -0.222 0.000 1.156 52 R HN 0.505 nan 8.270 nan 0.000 0.487 62 N N 0.220 118.885 118.700 -0.057 0.000 2.160 62 N HA 0.402 5.138 4.740 -0.006 0.000 0.226 62 N C 0.080 175.545 175.510 -0.075 0.000 1.256 62 N CA 0.082 53.093 53.050 -0.064 0.000 0.890 62 N CB 1.277 39.736 38.487 -0.046 0.000 1.116 62 N HN 0.564 nan 8.380 nan 0.000 0.517 63 A N 0.558 123.330 122.820 -0.080 0.000 2.312 63 A HA 0.614 4.930 4.320 -0.006 0.000 0.326 63 A C -0.119 177.401 177.584 -0.107 0.000 1.172 63 A CA -0.563 51.424 52.037 -0.083 0.000 0.821 63 A CB 0.514 19.471 19.000 -0.072 0.000 1.166 63 A HN 0.178 nan 8.150 nan 0.000 0.493 64 L N 1.683 122.842 121.223 -0.106 0.000 2.461 64 L HA 0.308 4.644 4.340 -0.006 0.000 0.272 64 L C 0.238 177.044 176.870 -0.106 0.000 1.197 64 L CA 0.288 55.054 54.840 -0.125 0.000 0.836 64 L CB 0.322 42.320 42.059 -0.102 0.000 1.105 64 L HN 0.817 nan 8.230 nan 0.000 0.477 65 D N -0.249 120.079 120.400 -0.119 0.000 2.677 65 D HA 0.392 5.029 4.640 -0.006 0.000 0.298 65 D C -1.017 175.238 176.300 -0.074 0.000 1.250 65 D CA -0.373 53.571 54.000 -0.093 0.000 0.888 65 D CB 1.780 42.515 40.800 -0.108 0.000 1.397 65 D HN 0.192 nan 8.370 nan 0.000 0.461 66 V N -0.153 119.700 119.914 -0.102 0.000 3.237 66 V HA 0.306 4.422 4.120 -0.006 0.000 0.305 66 V C 1.284 177.308 176.094 -0.117 0.000 1.096 66 V CA 0.153 62.332 62.300 -0.202 0.000 1.130 66 V CB 0.635 32.192 31.823 -0.443 0.000 1.048 66 V HN 0.559 nan 8.190 nan 0.000 0.484 67 S N 1.584 117.247 115.700 -0.061 0.000 2.359 67 S HA -0.010 4.457 4.470 -0.006 0.000 0.224 67 S C 0.592 175.254 174.600 0.103 0.000 1.035 67 S CA 1.464 59.734 58.200 0.117 0.000 1.018 67 S CB -0.298 63.039 63.200 0.227 0.000 0.876 67 S HN 0.792 nan 8.310 nan 0.000 0.448 68 V N 0.087 120.019 119.914 0.029 0.000 2.733 68 V HA 0.782 4.898 4.120 -0.006 0.000 0.306 68 V C -0.073 176.027 176.094 0.010 0.000 1.084 68 V CA -0.452 61.888 62.300 0.066 0.000 0.905 68 V CB 1.534 33.459 31.823 0.170 0.000 1.010 68 V HN 0.338 nan 8.190 nan 0.000 0.424 69 G N 1.490 110.298 108.800 0.014 0.000 2.732 69 G HA2 0.832 4.788 3.960 -0.006 0.000 0.296 69 G HA3 0.832 4.788 3.960 -0.006 0.000 0.296 69 G C -0.666 174.241 174.900 0.011 0.000 1.448 69 G CA 0.081 45.177 45.100 -0.006 0.000 0.911 69 G HN 1.314 nan 8.290 nan 0.000 0.528 70 G N -1.080 107.738 108.800 0.030 0.000 2.368 70 G HA2 0.721 4.677 3.960 -0.006 0.000 0.293 70 G HA3 0.721 4.677 3.960 -0.006 0.000 0.293 70 G C -0.487 174.460 174.900 0.078 0.000 1.467 70 G CA 0.335 45.459 45.100 0.040 0.000 0.804 70 G HN 1.767 nan 8.290 nan 0.000 0.535 71 A N -0.432 122.452 122.820 0.106 0.000 2.407 71 A HA 0.620 4.936 4.320 -0.006 0.000 0.248 71 A C 0.477 178.128 177.584 0.111 0.000 1.082 71 A CA -0.201 51.932 52.037 0.160 0.000 0.785 71 A CB 0.630 19.781 19.000 0.253 0.000 1.020 71 A HN 1.463 nan 8.150 nan 0.000 0.489 72 V N 3.519 123.486 119.914 0.090 0.000 2.488 72 V HA 0.112 4.228 4.120 -0.006 0.000 0.277 72 V C 0.539 176.639 176.094 0.010 0.000 1.046 72 V CA -0.173 62.139 62.300 0.019 0.000 0.986 72 V CB 0.740 32.506 31.823 -0.095 0.000 0.989 72 V HN 0.984 nan 8.190 nan 0.000 0.475 73 Q N 1.977 121.779 119.800 0.005 0.000 2.354 73 Q HA 0.261 4.597 4.340 -0.006 0.000 0.244 73 Q C 0.506 176.495 176.000 -0.019 0.000 0.969 73 Q CA -0.224 55.580 55.803 0.002 0.000 0.885 73 Q CB 0.898 29.640 28.738 0.005 0.000 1.241 73 Q HN 0.778 nan 8.270 nan 0.000 0.461 74 S N 0.472 116.163 115.700 -0.016 0.000 2.575 74 S HA 0.160 4.627 4.470 -0.006 0.000 0.295 74 S C 1.120 175.706 174.600 -0.024 0.000 1.267 74 S CA 1.049 59.236 58.200 -0.023 0.000 1.074 74 S CB -0.395 62.794 63.200 -0.018 0.000 0.829 74 S HN 0.900 nan 8.310 nan 0.000 0.497 75 G N 3.072 111.854 108.800 -0.031 0.000 2.199 75 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.254 75 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.254 75 G C -0.046 174.839 174.900 -0.025 0.000 0.982 75 G CA 0.444 45.529 45.100 -0.024 0.000 0.632 75 G HN 0.828 nan 8.290 nan 0.000 0.529 76 E N 0.598 120.777 120.200 -0.036 0.000 2.277 76 E HA 0.573 4.919 4.350 -0.006 0.000 0.274 76 E C 0.365 176.929 176.600 -0.059 0.000 1.022 76 E CA 0.010 56.391 56.400 -0.032 0.000 0.853 76 E CB 0.918 30.602 29.700 -0.026 0.000 1.086 76 E HN 0.099 nan 8.360 nan 0.000 0.397 77 T N 2.006 116.550 114.554 -0.017 0.000 2.881 77 T HA 0.135 4.481 4.350 -0.006 0.000 0.278 77 T C 0.703 175.423 174.700 0.033 0.000 0.982 77 T CA -0.162 61.940 62.100 0.003 0.000 0.989 77 T CB 0.358 69.279 68.868 0.089 0.000 1.058 77 T HN 0.491 nan 8.240 nan 0.000 0.529 78 Y N 0.428 120.811 120.300 0.138 0.000 2.128 78 Y HA -0.065 4.482 4.550 -0.005 0.000 0.284 78 Y C 2.680 178.717 175.900 0.228 0.000 1.154 78 Y CA 2.001 60.222 58.100 0.203 0.000 1.149 78 Y CB -0.171 38.434 38.460 0.242 0.000 0.976 78 Y HN 0.771 nan 8.280 nan 0.000 0.505 79 E N 0.405 120.826 120.200 0.368 0.000 2.077 79 E HA -0.246 4.100 4.350 -0.006 0.000 0.193 79 E C 1.805 178.436 176.600 0.053 0.000 0.989 79 E CA 1.501 58.009 56.400 0.180 0.000 0.800 79 E CB -0.041 29.803 29.700 0.240 0.000 0.746 79 E HN 0.591 nan 8.360 nan 0.000 0.452 80 E N 0.001 120.243 120.200 0.070 0.000 2.110 80 E HA -0.175 4.171 4.350 -0.006 0.000 0.193 80 E C 1.995 178.596 176.600 0.002 0.000 0.988 80 E CA 0.888 57.294 56.400 0.011 0.000 0.804 80 E CB -0.103 29.609 29.700 0.019 0.000 0.745 80 E HN 0.328 nan 8.360 nan 0.000 0.458 81 A N 1.055 123.908 122.820 0.056 0.000 1.930 81 A HA -0.173 4.143 4.320 -0.006 0.000 0.217 81 A C 1.948 179.589 177.584 0.094 0.000 1.175 81 A CA 0.911 52.989 52.037 0.068 0.000 0.627 81 A CB -0.584 18.473 19.000 0.096 0.000 0.815 81 A HN 0.315 nan 8.150 nan 0.000 0.443 82 F N 0.941 120.825 119.950 -0.109 0.000 2.075 82 F HA -0.140 4.383 4.527 -0.006 0.000 0.297 82 F C 2.264 177.892 175.800 -0.288 0.000 1.113 82 F CA 1.816 59.665 58.000 -0.252 0.000 1.218 82 F CB -0.723 37.897 39.000 -0.633 0.000 0.984 82 F HN 0.252 nan 8.300 nan 0.000 0.472 83 R N 0.292 120.511 120.500 -0.469 0.000 2.105 83 R HA -0.208 4.128 4.340 -0.006 0.000 0.239 83 R C 2.612 178.735 176.300 -0.295 0.000 1.135 83 R CA 1.750 57.537 56.100 -0.522 0.000 0.967 83 R CB -0.407 29.686 30.300 -0.345 0.000 0.861 83 R HN 0.346 nan 8.270 nan 0.000 0.442 84 R N 0.247 120.652 120.500 -0.160 0.000 2.066 84 R HA -0.113 4.223 4.340 -0.006 0.000 0.232 84 R C 1.831 178.088 176.300 -0.071 0.000 1.131 84 R CA 1.662 57.708 56.100 -0.091 0.000 0.955 84 R CB -0.058 30.217 30.300 -0.042 0.000 0.851 84 R HN 0.234 nan 8.270 nan 0.000 0.432 85 E N 0.393 120.569 120.200 -0.039 0.000 2.106 85 E HA -0.150 4.196 4.350 -0.006 0.000 0.192 85 E C 1.906 178.489 176.600 -0.028 0.000 0.984 85 E CA 1.191 57.591 56.400 -0.001 0.000 0.806 85 E CB -0.200 29.537 29.700 0.061 0.000 0.750 85 E HN 0.482 nan 8.360 nan 0.000 0.458 86 A N 2.356 125.110 122.820 -0.110 0.000 1.902 86 A HA -0.224 4.093 4.320 -0.006 0.000 0.217 86 A C 2.209 179.719 177.584 -0.123 0.000 1.181 86 A CA 1.898 53.845 52.037 -0.149 0.000 0.623 86 A CB -0.527 18.231 19.000 -0.403 0.000 0.818 86 A HN 0.280 nan 8.150 nan 0.000 0.443 87 R N 0.366 120.783 120.500 -0.138 0.000 2.093 87 R HA -0.085 4.251 4.340 -0.006 0.000 0.224 87 R C 1.819 178.087 176.300 -0.053 0.000 1.101 87 R CA 1.486 57.527 56.100 -0.098 0.000 0.979 87 R CB -0.610 29.626 30.300 -0.106 0.000 0.877 87 R HN 0.731 nan 8.270 nan 0.000 0.441 88 E N 1.239 121.417 120.200 -0.037 0.000 2.216 88 E HA -0.112 4.235 4.350 -0.006 0.000 0.192 88 E C 1.225 177.835 176.600 0.017 0.000 0.988 88 E CA 0.901 57.295 56.400 -0.010 0.000 0.834 88 E CB 0.075 29.772 29.700 -0.004 0.000 0.772 88 E HN 0.575 nan 8.360 nan 0.000 0.479 89 E N 0.506 120.722 120.200 0.026 0.000 2.201 89 E HA 0.134 4.480 4.350 -0.006 0.000 0.193 89 E C 1.782 178.442 176.600 0.100 0.000 0.957 89 E CA 0.357 56.799 56.400 0.070 0.000 0.858 89 E CB 0.395 30.138 29.700 0.072 0.000 0.816 89 E HN 0.246 nan 8.360 nan 0.000 0.475 90 L N 0.072 121.323 121.223 0.047 0.000 2.766 90 L HA 0.259 4.595 4.340 -0.006 0.000 0.242 90 L C -0.346 176.504 176.870 -0.033 0.000 1.136 90 L CA -0.138 54.715 54.840 0.022 0.000 0.933 90 L CB -0.082 41.964 42.059 -0.022 0.000 1.241 90 L HN 0.063 nan 8.230 nan 0.000 0.522 91 N N -0.049 118.630 118.700 -0.035 0.000 2.740 91 N HA -0.155 4.581 4.740 -0.006 0.000 0.248 91 N C -0.682 174.785 175.510 -0.072 0.000 1.062 91 N CA 0.195 53.212 53.050 -0.055 0.000 0.704 91 N CB -0.851 37.602 38.487 -0.058 0.000 0.968 91 N HN 0.037 nan 8.380 nan 0.000 0.547 92 V N 0.434 120.296 119.914 -0.087 0.000 2.513 92 V HA 0.283 4.399 4.120 -0.006 0.000 0.299 92 V C 0.141 176.153 176.094 -0.137 0.000 1.035 92 V CA -0.696 61.544 62.300 -0.099 0.000 0.889 92 V CB 1.964 33.729 31.823 -0.098 0.000 0.988 92 V HN 0.051 nan 8.190 nan 0.000 0.440 93 E N 4.668 124.801 120.200 -0.113 0.000 2.046 93 E HA 0.226 4.573 4.350 -0.006 0.000 0.279 93 E C 1.117 177.634 176.600 -0.139 0.000 0.989 93 E CA -0.261 56.063 56.400 -0.126 0.000 0.798 93 E CB 1.548 31.206 29.700 -0.070 0.000 1.086 93 E HN 0.765 nan 8.360 nan 0.000 0.399 94 I N -0.646 119.753 120.570 -0.285 0.000 2.335 94 I HA -0.244 3.922 4.170 -0.006 0.000 0.251 94 I C 0.878 177.012 176.117 0.028 0.000 1.129 94 I CA 1.245 62.349 61.300 -0.325 0.000 1.402 94 I CB -0.042 37.353 38.000 -1.008 0.000 1.069 94 I HN 0.083 nan 8.210 nan 0.000 0.424 95 D N 2.009 122.426 120.400 0.028 0.000 2.310 95 D HA -0.032 4.605 4.640 -0.006 0.000 0.212 95 D C 2.145 178.508 176.300 0.105 0.000 0.965 95 D CA 1.425 55.508 54.000 0.138 0.000 0.879 95 D CB 0.198 41.041 40.800 0.071 0.000 0.921 95 D HN 0.614 nan 8.370 nan 0.000 0.510 96 A N -0.050 122.807 122.820 0.061 0.000 2.275 96 A HA 0.240 4.557 4.320 -0.006 0.000 0.212 96 A C 0.952 178.580 177.584 0.074 0.000 1.201 96 A CA 0.157 52.224 52.037 0.049 0.000 0.843 96 A CB 0.194 19.204 19.000 0.016 0.000 0.873 96 A HN 0.090 nan 8.150 nan 0.000 0.492 97 L N -2.070 119.229 121.223 0.127 0.000 2.277 97 L HA 0.483 4.819 4.340 -0.006 0.000 0.254 97 L C 0.126 177.136 176.870 0.232 0.000 1.044 97 L CA -0.896 54.037 54.840 0.155 0.000 0.842 97 L CB 1.841 43.990 42.059 0.150 0.000 1.422 97 L HN 0.020 nan 8.230 nan 0.000 0.422 98 S N 1.440 117.259 115.700 0.198 0.000 2.499 98 S HA 0.578 5.044 4.470 -0.006 0.000 0.279 98 S C -1.098 173.689 174.600 0.313 0.000 1.219 98 S CA -0.550 57.749 58.200 0.166 0.000 1.062 98 S CB 0.347 63.606 63.200 0.100 0.000 0.978 98 S HN 0.557 nan 8.310 nan 0.000 0.489 99 W N 4.233 125.616 121.300 0.138 0.000 3.025 99 W HA 0.724 5.379 4.660 -0.009 0.000 0.343 99 W C -1.363 175.271 176.519 0.192 0.000 1.246 99 W CA -1.146 56.322 57.345 0.204 0.000 1.178 99 W CB 0.723 30.362 29.460 0.298 0.000 1.463 99 W HN 0.895 nan 8.180 nan 0.000 0.578 100 R N 0.060 120.857 120.500 0.495 0.000 2.709 100 R HA 0.498 4.834 4.340 -0.006 0.000 0.270 100 R C -3.290 173.285 176.300 0.460 0.000 1.038 100 R CA -1.657 54.592 56.100 0.248 0.000 0.872 100 R CB 1.655 31.985 30.300 0.049 0.000 1.259 100 R HN -0.002 nan 8.270 nan 0.000 0.473 101 P HA 0.042 nan 4.420 nan 0.000 0.271 101 P C -0.219 177.063 177.300 -0.031 0.000 1.226 101 P CA -0.340 62.825 63.100 0.108 0.000 0.765 101 P CB 0.716 32.437 31.700 0.035 0.000 0.835 102 L N 4.052 125.200 121.223 -0.124 0.000 2.221 102 L HA 0.460 4.796 4.340 -0.006 0.000 0.202 102 L C 0.614 177.354 176.870 -0.216 0.000 1.074 102 L CA 1.260 56.031 54.840 -0.116 0.000 0.795 102 L CB -0.368 41.651 42.059 -0.066 0.000 0.960 102 L HN 0.455 nan 8.230 nan 0.000 0.458 103 A N -2.490 120.125 122.820 -0.342 0.000 2.566 103 A HA 0.711 5.028 4.320 -0.006 0.000 0.290 103 A C -1.088 176.079 177.584 -0.694 0.000 1.071 103 A CA -0.418 51.305 52.037 -0.524 0.000 0.658 103 A CB 0.583 19.201 19.000 -0.636 0.000 1.285 103 A HN -0.109 nan 8.150 nan 0.000 0.427 104 S N -0.407 114.793 115.700 -0.834 0.000 2.538 104 S HA 0.879 5.345 4.470 -0.006 0.000 0.288 104 S C -1.496 172.640 174.600 -0.774 0.000 1.108 104 S CA -0.201 57.605 58.200 -0.657 0.000 0.971 104 S CB 0.794 63.756 63.200 -0.396 0.000 1.041 104 S HN 0.522 nan 8.310 nan 0.000 0.483 105 F N 0.897 120.808 119.950 -0.065 0.000 2.599 105 F HA 0.658 5.179 4.527 -0.010 0.000 0.311 105 F C 0.402 176.175 175.800 -0.044 0.000 1.076 105 F CA -0.809 57.162 58.000 -0.048 0.000 0.937 105 F CB 1.917 40.868 39.000 -0.080 0.000 1.282 105 F HN 0.480 nan 8.300 nan 0.000 0.460 106 S N 1.810 117.581 115.700 0.119 0.000 2.509 106 S HA 0.521 4.987 4.470 -0.006 0.000 0.297 106 S C -2.222 172.161 174.600 -0.361 0.000 1.118 106 S CA -1.758 56.299 58.200 -0.239 0.000 1.074 106 S CB 1.681 64.916 63.200 0.058 0.000 1.038 106 S HN 0.310 nan 8.310 nan 0.000 0.498 107 P HA 0.077 nan 4.420 nan 0.000 0.226 107 P C 0.272 177.178 177.300 -0.657 0.000 1.153 107 P CA 0.923 63.614 63.100 -0.682 0.000 0.777 107 P CB -0.039 31.120 31.700 -0.903 0.000 0.794 108 F N -1.187 118.647 119.950 -0.194 0.000 2.746 108 F HA 0.182 4.705 4.527 -0.006 0.000 0.297 108 F C 2.036 177.809 175.800 -0.044 0.000 1.113 108 F CA 0.442 58.397 58.000 -0.076 0.000 1.367 108 F CB -0.363 38.624 39.000 -0.022 0.000 1.111 108 F HN -0.122 nan 8.300 nan 0.000 0.590 109 Q N -0.024 119.825 119.800 0.082 0.000 2.247 109 Q HA 0.161 4.497 4.340 -0.006 0.000 0.211 109 Q C 0.514 176.519 176.000 0.010 0.000 0.861 109 Q CA 0.418 56.264 55.803 0.070 0.000 0.949 109 Q CB 0.733 29.532 28.738 0.102 0.000 1.115 109 Q HN 0.404 nan 8.270 nan 0.000 0.507 110 T N -3.865 110.654 114.554 -0.058 0.000 2.647 110 T HA 0.227 4.573 4.350 -0.006 0.000 0.295 110 T C 0.485 175.100 174.700 -0.141 0.000 1.126 110 T CA -0.442 61.588 62.100 -0.116 0.000 1.040 110 T CB 1.329 70.073 68.868 -0.206 0.000 1.472 110 T HN -0.038 nan 8.240 nan 0.000 0.500 111 T N -0.300 114.159 114.554 -0.159 0.000 3.214 111 T HA 0.435 4.781 4.350 -0.006 0.000 0.264 111 T C 0.472 175.070 174.700 -0.169 0.000 1.012 111 T CA -0.499 61.514 62.100 -0.144 0.000 0.901 111 T CB -0.745 68.057 68.868 -0.109 0.000 1.070 111 T HN 0.474 nan 8.240 nan 0.000 0.561 112 L N 2.037 123.135 121.223 -0.209 0.000 2.395 112 L HA 0.303 4.639 4.340 -0.006 0.000 0.269 112 L C 2.012 178.768 176.870 -0.191 0.000 1.133 112 L CA -0.588 54.131 54.840 -0.202 0.000 0.812 112 L CB 0.936 42.860 42.059 -0.225 0.000 1.125 112 L HN 0.309 nan 8.230 nan 0.000 0.452 113 S N -0.075 115.530 115.700 -0.158 0.000 2.383 113 S HA -0.032 4.434 4.470 -0.006 0.000 0.227 113 S C 0.727 175.289 174.600 -0.063 0.000 1.026 113 S CA 0.477 58.604 58.200 -0.122 0.000 0.981 113 S CB 0.014 63.110 63.200 -0.173 0.000 0.818 113 S HN 0.626 nan 8.310 nan 0.000 0.472 114 S N -0.444 115.223 115.700 -0.054 0.000 2.720 114 S HA 0.656 5.122 4.470 -0.006 0.000 0.287 114 S C -1.025 173.569 174.600 -0.011 0.000 1.168 114 S CA -0.881 57.341 58.200 0.037 0.000 0.832 114 S CB 0.565 63.901 63.200 0.227 0.000 1.166 114 S HN 0.259 nan 8.310 nan 0.000 0.493 115 F N 2.400 122.438 119.950 0.147 0.000 2.471 115 F HA 0.525 5.049 4.527 -0.006 0.000 0.353 115 F C 0.614 176.547 175.800 0.221 0.000 1.113 115 F CA 0.275 58.386 58.000 0.184 0.000 1.262 115 F CB 0.452 39.590 39.000 0.231 0.000 1.146 115 F HN 0.447 nan 8.300 nan 0.000 0.578 116 M N 2.925 122.717 119.600 0.321 0.000 2.643 116 M HA 0.505 4.982 4.480 -0.006 0.000 0.276 116 M C -2.067 174.148 176.300 -0.142 0.000 1.200 116 M CA -0.774 54.642 55.300 0.194 0.000 0.863 116 M CB 1.876 34.569 32.600 0.154 0.000 1.711 116 M HN 0.496 nan 8.290 nan 0.000 0.492 117 C N 2.326 121.443 119.300 -0.306 0.000 2.379 117 C HA 0.905 5.361 4.460 -0.006 0.000 0.323 117 C C -0.705 173.951 174.990 -0.557 0.000 1.262 117 C CA -0.208 58.441 59.018 -0.615 0.000 1.581 117 C CB 1.346 28.562 27.740 -0.873 0.000 2.221 117 C HN 0.704 nan 8.230 nan 0.000 0.497 118 V N 6.670 126.238 119.914 -0.575 0.000 2.459 118 V HA 0.513 4.629 4.120 -0.006 0.000 0.295 118 V C -0.851 174.909 176.094 -0.556 0.000 1.029 118 V CA -0.374 61.694 62.300 -0.386 0.000 0.874 118 V CB 1.129 32.912 31.823 -0.067 0.000 0.985 118 V HN 0.853 nan 8.190 nan 0.000 0.438 119 Y N 1.520 121.684 120.300 -0.227 0.000 2.587 119 Y HA 0.638 5.184 4.550 -0.007 0.000 0.337 119 Y C 0.205 176.120 175.900 0.026 0.000 1.065 119 Y CA -1.002 56.982 58.100 -0.193 0.000 1.126 119 Y CB 1.687 39.711 38.460 -0.727 0.000 1.279 119 Y HN 0.624 nan 8.280 nan 0.000 0.489 120 E N 1.646 122.065 120.200 0.364 0.000 2.218 120 E HA 0.477 4.823 4.350 -0.006 0.000 0.263 120 E C -2.093 174.781 176.600 0.458 0.000 0.879 120 E CA -0.823 55.817 56.400 0.401 0.000 0.762 120 E CB 1.419 31.326 29.700 0.345 0.000 1.166 120 E HN 0.552 nan 8.360 nan 0.000 0.415 121 L N 4.221 125.713 121.223 0.449 0.000 2.309 121 L HA 0.486 4.822 4.340 -0.006 0.000 0.282 121 L C -0.928 176.154 176.870 0.353 0.000 1.036 121 L CA -0.505 54.597 54.840 0.436 0.000 0.806 121 L CB 1.141 43.434 42.059 0.390 0.000 1.220 121 L HN 0.489 nan 8.230 nan 0.000 0.429 122 R N 3.087 123.769 120.500 0.302 0.000 2.295 122 R HA 0.704 5.040 4.340 -0.006 0.000 0.324 122 R C -0.971 175.450 176.300 0.202 0.000 0.968 122 R CA -0.493 55.750 56.100 0.239 0.000 0.837 122 R CB 1.163 31.574 30.300 0.185 0.000 1.133 122 R HN 0.627 nan 8.270 nan 0.000 0.450 123 S N 0.793 116.618 115.700 0.209 0.000 2.556 123 S HA 0.204 4.670 4.470 -0.006 0.000 0.280 123 S C -0.770 173.911 174.600 0.134 0.000 1.141 123 S CA -0.583 57.717 58.200 0.167 0.000 0.883 123 S CB 1.151 64.461 63.200 0.184 0.000 1.103 123 S HN 0.526 nan 8.310 nan 0.000 0.453 124 D N 1.766 122.179 120.400 0.022 0.000 2.360 124 D HA 0.275 4.911 4.640 -0.006 0.000 0.210 124 D C 0.692 176.960 176.300 -0.054 0.000 1.047 124 D CA 0.336 54.254 54.000 -0.137 0.000 0.854 124 D CB 0.814 41.533 40.800 -0.135 0.000 0.936 124 D HN 0.620 nan 8.370 nan 0.000 0.514 125 A N 0.611 123.484 122.820 0.088 0.000 2.327 125 A HA 0.403 4.719 4.320 -0.006 0.000 0.283 125 A C 0.398 178.127 177.584 0.242 0.000 1.127 125 A CA -0.157 51.951 52.037 0.118 0.000 0.810 125 A CB 0.589 19.624 19.000 0.059 0.000 1.066 125 A HN -0.095 nan 8.150 nan 0.000 0.492 126 T N 4.645 119.332 114.554 0.221 0.000 2.814 126 T HA 0.408 4.754 4.350 -0.006 0.000 0.297 126 T C -2.251 172.355 174.700 -0.156 0.000 0.956 126 T CA -0.269 61.892 62.100 0.101 0.000 1.123 126 T CB 0.328 69.339 68.868 0.237 0.000 0.902 126 T HN 0.488 nan 8.240 nan 0.000 0.528 127 P HA 0.168 nan 4.420 nan 0.000 0.269 127 P C -0.317 176.851 177.300 -0.220 0.000 1.209 127 P CA -0.507 62.362 63.100 -0.386 0.000 0.776 127 P CB 0.361 31.677 31.700 -0.640 0.000 0.876 128 I N 4.114 124.586 120.570 -0.164 0.000 2.206 128 I HA 0.115 4.281 4.170 -0.006 0.000 0.292 128 I C 0.493 176.489 176.117 -0.202 0.000 1.156 128 I CA -0.741 60.434 61.300 -0.208 0.000 1.356 128 I CB -1.949 35.956 38.000 -0.157 0.000 1.494 128 I HN 0.272 nan 8.210 nan 0.000 0.601 129 F N 2.493 122.386 119.950 -0.095 0.000 2.485 129 F HA 0.280 4.803 4.527 -0.006 0.000 0.327 129 F C 0.750 176.558 175.800 0.014 0.000 1.203 129 F CA -0.735 57.250 58.000 -0.025 0.000 1.295 129 F CB 0.063 39.123 39.000 0.101 0.000 1.191 129 F HN 0.311 nan 8.300 nan 0.000 0.588 130 N N 2.190 121.041 118.700 0.251 0.000 2.406 130 N HA 0.300 5.037 4.740 -0.006 0.000 0.251 130 N C -2.124 173.558 175.510 0.285 0.000 1.069 130 N CA -2.615 50.523 53.050 0.147 0.000 0.947 130 N CB 0.863 39.411 38.487 0.102 0.000 1.111 130 N HN 0.267 nan 8.380 nan 0.000 0.497 131 P HA -0.046 nan 4.420 nan 0.000 0.228 131 P C 0.674 178.071 177.300 0.162 0.000 1.151 131 P CA 0.705 63.957 63.100 0.253 0.000 0.770 131 P CB 0.263 32.033 31.700 0.115 0.000 0.786 132 N N -0.479 118.289 118.700 0.112 0.000 2.309 132 N HA -0.150 4.586 4.740 -0.006 0.000 0.182 132 N C 1.225 176.777 175.510 0.070 0.000 1.018 132 N CA 1.354 54.448 53.050 0.073 0.000 0.876 132 N CB -0.270 38.248 38.487 0.052 0.000 0.972 132 N HN -0.027 nan 8.380 nan 0.000 0.434 133 D N -1.615 118.837 120.400 0.088 0.000 2.489 133 D HA 0.274 4.911 4.640 -0.006 0.000 0.231 133 D C -0.564 175.760 176.300 0.041 0.000 1.114 133 D CA 0.028 54.061 54.000 0.056 0.000 0.842 133 D CB 0.758 41.587 40.800 0.048 0.000 1.133 133 D HN 0.111 nan 8.370 nan 0.000 0.506 134 I N 1.148 121.769 120.570 0.086 0.000 2.418 134 I HA 0.163 4.329 4.170 -0.006 0.000 0.287 134 I C 1.051 177.173 176.117 0.008 0.000 1.008 134 I CA -0.399 60.886 61.300 -0.025 0.000 1.104 134 I CB 2.142 40.074 38.000 -0.113 0.000 1.264 134 I HN -0.091 nan 8.210 nan 0.000 0.438 135 S N 3.487 119.142 115.700 -0.076 0.000 2.470 135 S HA 0.377 4.844 4.470 -0.006 0.000 0.225 135 S C 0.741 175.324 174.600 -0.030 0.000 1.006 135 S CA 0.309 58.512 58.200 0.004 0.000 0.934 135 S CB 0.380 63.568 63.200 -0.020 0.000 0.778 135 S HN 0.923 nan 8.310 nan 0.000 0.517 136 G N -1.483 107.115 108.800 -0.336 0.000 2.313 136 G HA2 0.514 4.470 3.960 -0.006 0.000 0.296 136 G HA3 0.514 4.470 3.960 -0.006 0.000 0.296 136 G C -0.824 173.724 174.900 -0.587 0.000 1.356 136 G CA -0.294 44.587 45.100 -0.365 0.000 0.833 136 G HN 0.851 nan 8.290 nan 0.000 0.552 137 G N -0.974 107.549 108.800 -0.463 0.000 2.684 137 G HA2 0.847 4.803 3.960 -0.006 0.000 0.290 137 G HA3 0.847 4.803 3.960 -0.006 0.000 0.290 137 G C -1.234 173.301 174.900 -0.609 0.000 1.425 137 G CA 0.133 44.665 45.100 -0.947 0.000 0.822 137 G HN 1.173 nan 8.290 nan 0.000 0.482 138 E N -0.822 118.871 120.200 -0.845 0.000 2.372 138 E HA 0.353 4.699 4.350 -0.006 0.000 0.279 138 E C -1.770 174.611 176.600 -0.365 0.000 0.946 138 E CA -1.128 55.052 56.400 -0.367 0.000 0.769 138 E CB 1.775 31.384 29.700 -0.150 0.000 1.230 138 E HN 0.465 nan 8.360 nan 0.000 0.442 139 W N 2.408 123.736 121.300 0.047 0.000 2.345 139 W HA 0.436 5.090 4.660 -0.010 0.000 0.308 139 W C -0.307 176.228 176.519 0.027 0.000 1.273 139 W CA -0.265 57.139 57.345 0.098 0.000 1.243 139 W CB 0.695 30.253 29.460 0.163 0.000 1.260 139 W HN 0.268 nan 8.180 nan 0.000 0.509 140 L N 3.209 124.551 121.223 0.198 0.000 2.409 140 L HA 0.502 4.838 4.340 -0.006 0.000 0.262 140 L C 0.477 177.381 176.870 0.057 0.000 0.992 140 L CA -1.203 53.706 54.840 0.116 0.000 0.817 140 L CB 2.228 44.310 42.059 0.038 0.000 1.350 140 L HN 0.339 nan 8.230 nan 0.000 0.411 141 T N -2.101 112.453 114.554 -0.001 0.000 2.899 141 T HA 0.246 4.592 4.350 -0.006 0.000 0.295 141 T C -2.050 172.574 174.700 -0.126 0.000 1.033 141 T CA -1.495 60.536 62.100 -0.115 0.000 1.084 141 T CB 1.321 70.036 68.868 -0.256 0.000 0.979 141 T HN 0.323 nan 8.240 nan 0.000 0.532 142 P HA -0.099 nan 4.420 nan 0.000 0.218 142 P C 1.475 178.716 177.300 -0.098 0.000 1.148 142 P CA 0.939 63.933 63.100 -0.177 0.000 0.822 142 P CB 0.119 31.680 31.700 -0.233 0.000 0.784 143 E N -0.879 119.256 120.200 -0.109 0.000 2.051 143 E HA -0.245 4.101 4.350 -0.006 0.000 0.192 143 E C 1.813 178.432 176.600 0.031 0.000 0.991 143 E CA 1.247 57.608 56.400 -0.064 0.000 0.799 143 E CB -0.406 29.223 29.700 -0.118 0.000 0.748 143 E HN 0.408 nan 8.360 nan 0.000 0.449 144 H N -0.456 118.591 119.070 -0.039 0.000 2.357 144 H HA -0.122 4.438 4.556 0.007 0.000 0.301 144 H C 2.252 177.554 175.328 -0.043 0.000 1.082 144 H CA 0.822 56.849 56.048 -0.034 0.000 1.342 144 H CB 0.139 29.885 29.762 -0.027 0.000 1.389 144 H HN 0.173 nan 8.280 nan 0.000 0.511 145 L N 1.008 122.275 121.223 0.074 0.000 1.994 145 L HA -0.163 4.174 4.340 -0.006 0.000 0.208 145 L C 2.018 178.887 176.870 -0.003 0.000 1.071 145 L CA 1.445 56.290 54.840 0.008 0.000 0.745 145 L CB -0.667 41.374 42.059 -0.031 0.000 0.892 145 L HN 0.234 nan 8.230 nan 0.000 0.431 146 L N -0.558 120.662 121.223 -0.006 0.000 2.083 146 L HA -0.196 4.140 4.340 -0.006 0.000 0.209 146 L C 2.677 179.546 176.870 -0.002 0.000 1.083 146 L CA 1.136 55.971 54.840 -0.009 0.000 0.752 146 L CB -0.953 41.098 42.059 -0.013 0.000 0.899 146 L HN 0.426 nan 8.230 nan 0.000 0.433 147 A N 0.218 123.047 122.820 0.015 0.000 1.902 147 A HA -0.219 4.097 4.320 -0.006 0.000 0.217 147 A C 2.386 179.966 177.584 -0.008 0.000 1.181 147 A CA 1.547 53.591 52.037 0.012 0.000 0.623 147 A CB -0.469 18.553 19.000 0.036 0.000 0.818 147 A HN 0.325 nan 8.150 nan 0.000 0.443 148 R N -0.559 119.933 120.500 -0.013 0.000 2.081 148 R HA -0.110 4.226 4.340 -0.006 0.000 0.235 148 R C 1.970 178.253 176.300 -0.029 0.000 1.131 148 R CA 1.495 57.578 56.100 -0.029 0.000 0.960 148 R CB -0.479 29.798 30.300 -0.038 0.000 0.856 148 R HN 0.471 nan 8.270 nan 0.000 0.436 149 I N 0.850 121.405 120.570 -0.026 0.000 2.179 149 I HA -0.204 3.963 4.170 -0.006 0.000 0.242 149 I C 2.553 178.655 176.117 -0.025 0.000 1.088 149 I CA 1.357 62.641 61.300 -0.027 0.000 1.357 149 I CB -1.585 36.400 38.000 -0.025 0.000 1.051 149 I HN 0.131 nan 8.210 nan 0.000 0.409 150 A N 0.969 123.776 122.820 -0.020 0.000 1.940 150 A HA -0.108 4.208 4.320 -0.006 0.000 0.219 150 A C 2.509 180.081 177.584 -0.019 0.000 1.176 150 A CA 1.975 54.001 52.037 -0.018 0.000 0.631 150 A CB -0.728 18.264 19.000 -0.014 0.000 0.814 150 A HN 0.436 nan 8.150 nan 0.000 0.446 151 A N -2.202 120.605 122.820 -0.021 0.000 2.066 151 A HA 0.354 4.671 4.320 -0.006 0.000 0.218 151 A C 1.924 179.494 177.584 -0.024 0.000 1.157 151 A CA 1.665 53.688 52.037 -0.023 0.000 0.670 151 A CB -0.646 18.338 19.000 -0.026 0.000 0.804 151 A HN 1.851 nan 8.150 nan 0.000 0.453 152 G N -1.339 107.445 108.800 -0.026 0.000 2.205 152 G HA2 -0.143 3.813 3.960 -0.006 0.000 0.180 152 G HA3 -0.143 3.813 3.960 -0.006 0.000 0.180 152 G C -0.166 174.715 174.900 -0.032 0.000 1.004 152 G CA 0.043 45.126 45.100 -0.027 0.000 0.670 152 G HN 0.520 nan 8.290 nan 0.000 0.496 153 E N 0.803 120.982 120.200 -0.035 0.000 2.413 153 E HA 0.442 4.788 4.350 -0.006 0.000 0.263 153 E C 0.987 177.561 176.600 -0.044 0.000 1.015 153 E CA 0.227 56.603 56.400 -0.041 0.000 0.916 153 E CB 0.903 30.575 29.700 -0.046 0.000 0.947 153 E HN 0.699 nan 8.360 nan 0.000 0.440 154 A N 2.127 124.918 122.820 -0.047 0.000 2.546 154 A HA 0.388 4.704 4.320 -0.006 0.000 0.243 154 A C -0.122 177.427 177.584 -0.058 0.000 1.063 154 A CA 0.585 52.592 52.037 -0.050 0.000 0.757 154 A CB 0.100 19.070 19.000 -0.050 0.000 0.991 154 A HN 0.598 nan 8.150 nan 0.000 0.503 155 A N 3.174 125.960 122.820 -0.056 0.000 2.589 155 A HA 0.622 4.938 4.320 -0.006 0.000 0.296 155 A C -0.454 177.092 177.584 -0.064 0.000 1.062 155 A CA -0.908 51.092 52.037 -0.060 0.000 0.686 155 A CB 0.840 19.810 19.000 -0.050 0.000 1.282 155 A HN 0.672 nan 8.150 nan 0.000 0.404 156 K N 0.772 121.128 120.400 -0.072 0.000 2.485 156 K HA 0.076 4.392 4.320 -0.006 0.000 0.277 156 K C 1.644 178.195 176.600 -0.082 0.000 0.990 156 K CA 0.803 57.038 56.287 -0.086 0.000 0.994 156 K CB 0.559 33.000 32.500 -0.098 0.000 0.906 156 K HN 0.993 nan 8.250 nan 0.000 0.488 157 G N 2.429 111.171 108.800 -0.097 0.000 2.485 157 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.221 157 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.221 157 G C 0.607 175.452 174.900 -0.092 0.000 1.115 157 G CA 0.746 45.791 45.100 -0.092 0.000 0.751 157 G HN 0.564 nan 8.290 nan 0.000 0.567 158 D N -0.761 119.579 120.400 -0.100 0.000 2.398 158 D HA 0.113 4.749 4.640 -0.006 0.000 0.210 158 D C 2.095 178.368 176.300 -0.044 0.000 1.094 158 D CA -0.407 53.538 54.000 -0.092 0.000 0.839 158 D CB 0.529 41.258 40.800 -0.118 0.000 0.963 158 D HN 0.206 nan 8.370 nan 0.000 0.506 159 L N 1.758 122.969 121.223 -0.020 0.000 1.989 159 L HA -0.124 4.212 4.340 -0.006 0.000 0.211 159 L C 2.165 179.079 176.870 0.072 0.000 1.071 159 L CA 1.930 56.803 54.840 0.056 0.000 0.749 159 L CB -0.815 41.265 42.059 0.035 0.000 0.890 159 L HN -0.006 nan 8.230 nan 0.000 0.431 160 A N -0.772 122.056 122.820 0.013 0.000 1.883 160 A HA -0.314 4.002 4.320 -0.006 0.000 0.217 160 A C 2.344 179.922 177.584 -0.010 0.000 1.186 160 A CA 2.025 54.061 52.037 -0.001 0.000 0.624 160 A CB -0.905 18.082 19.000 -0.022 0.000 0.822 160 A HN 0.655 nan 8.150 nan 0.000 0.444 161 E N -0.269 119.905 120.200 -0.043 0.000 2.110 161 E HA -0.161 4.186 4.350 -0.006 0.000 0.193 161 E C 1.937 178.482 176.600 -0.092 0.000 0.988 161 E CA 1.082 57.427 56.400 -0.091 0.000 0.804 161 E CB -0.226 29.387 29.700 -0.146 0.000 0.745 161 E HN 0.627 nan 8.360 nan 0.000 0.458 162 L N 0.169 121.382 121.223 -0.017 0.000 2.046 162 L HA -0.168 4.169 4.340 -0.006 0.000 0.208 162 L C 2.502 179.481 176.870 0.182 0.000 1.077 162 L CA 0.719 55.619 54.840 0.099 0.000 0.747 162 L CB -0.267 41.955 42.059 0.272 0.000 0.896 162 L HN 0.136 nan 8.230 nan 0.000 0.432 163 V N -0.264 119.736 119.914 0.143 0.000 2.358 163 V HA -0.257 3.859 4.120 -0.006 0.000 0.246 163 V C 2.604 178.744 176.094 0.078 0.000 1.047 163 V CA 1.675 64.008 62.300 0.054 0.000 1.035 163 V CB -0.576 31.224 31.823 -0.038 0.000 0.658 163 V HN 0.408 nan 8.190 nan 0.000 0.452 164 R N -0.286 120.230 120.500 0.027 0.000 2.075 164 R HA -0.082 4.254 4.340 -0.006 0.000 0.232 164 R C 2.527 178.832 176.300 0.009 0.000 1.126 164 R CA 1.343 57.450 56.100 0.012 0.000 0.963 164 R CB -0.299 29.991 30.300 -0.017 0.000 0.858 164 R HN 0.460 nan 8.270 nan 0.000 0.435 165 R N -0.450 120.039 120.500 -0.018 0.000 2.115 165 R HA -0.027 4.309 4.340 -0.006 0.000 0.226 165 R C 2.202 178.546 176.300 0.072 0.000 1.100 165 R CA 1.093 57.196 56.100 0.004 0.000 0.980 165 R CB -0.064 30.152 30.300 -0.140 0.000 0.875 165 R HN 0.245 nan 8.270 nan 0.000 0.445 166 C N -1.213 118.106 119.300 0.032 0.000 2.512 166 C HA 0.101 4.558 4.460 -0.006 0.000 0.276 166 C C 0.290 174.998 174.990 -0.470 0.000 1.368 166 C CA -0.155 58.757 59.018 -0.176 0.000 1.755 166 C CB -0.294 27.318 27.740 -0.213 0.000 2.008 166 C HN 0.301 nan 8.230 nan 0.000 0.511 167 Y N 0.902 121.186 120.300 -0.026 0.000 2.646 167 Y HA 0.552 5.092 4.550 -0.016 0.000 0.334 167 Y C 0.310 176.188 175.900 -0.036 0.000 1.004 167 Y CA -0.615 57.457 58.100 -0.047 0.000 1.301 167 Y CB 0.109 38.505 38.460 -0.106 0.000 1.093 167 Y HN 0.105 nan 8.280 nan 0.000 0.530 168 R N 0.000 120.543 120.500 0.071 0.000 2.786 168 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 168 R CA 0.000 56.127 56.100 0.044 0.000 0.921 168 R CB 0.000 30.328 30.300 0.047 0.000 0.687 168 R HN 0.000 nan 8.270 nan 0.000 0.535