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 2iad_1_A DATA FIRST_RESID 1 DATA SEQUENCE EADHVGFYGT TVYQSPGDIG QYTHEFDGDE LFYVDLDKKK TVWRLPEFGQ DATA SEQUENCE LILFEPQGGL QNIAAEKHNL GILTKRSNFT PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVTD GVYETSFLVN RDHSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWSS ADLVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.585 176.600 -0.025 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 2 A N 3.562 126.353 122.820 -0.048 0.000 2.594 2 A HA 0.508 4.828 4.320 0.001 0.000 0.295 2 A C -0.455 177.064 177.584 -0.108 0.000 1.071 2 A CA -0.559 51.447 52.037 -0.052 0.000 0.685 2 A CB 1.684 20.654 19.000 -0.050 0.000 1.285 2 A HN 0.571 nan 8.150 nan 0.000 0.405 3 D N 0.199 120.534 120.400 -0.108 0.000 2.271 3 D HA 0.133 4.773 4.640 0.001 0.000 0.206 3 D C -0.053 175.851 176.300 -0.660 0.000 0.967 3 D CA 1.440 55.277 54.000 -0.272 0.000 0.867 3 D CB 0.149 40.887 40.800 -0.103 0.000 0.960 3 D HN 0.576 nan 8.370 nan 0.000 0.509 4 H N -1.415 117.610 119.070 -0.075 0.000 3.037 4 H HA 0.444 5.001 4.556 0.001 0.000 0.355 4 H C -1.249 173.924 175.328 -0.258 0.000 1.263 4 H CA -0.687 55.245 56.048 -0.194 0.000 1.129 4 H CB 2.418 32.157 29.762 -0.038 0.000 1.861 4 H HN -0.223 nan 8.280 nan 0.000 0.546 5 V N 0.871 120.546 119.914 -0.400 0.000 2.668 5 V HA 0.726 4.846 4.120 0.001 0.000 0.304 5 V C -0.819 174.861 176.094 -0.691 0.000 1.071 5 V CA -0.251 61.801 62.300 -0.413 0.000 0.894 5 V CB 1.758 33.325 31.823 -0.427 0.000 1.008 5 V HN 0.917 nan 8.190 nan 0.000 0.425 6 G N 5.417 113.918 108.800 -0.498 0.000 2.416 6 G HA2 0.639 4.599 3.960 0.001 0.000 0.324 6 G HA3 0.639 4.599 3.960 0.001 0.000 0.324 6 G C -1.238 173.107 174.900 -0.926 0.000 1.194 6 G CA -0.422 44.194 45.100 -0.807 0.000 0.922 6 G HN 0.513 nan 8.290 nan 0.000 0.467 7 F N 2.447 121.943 119.950 -0.756 0.000 2.334 7 F HA 0.335 4.863 4.527 0.002 0.000 0.365 7 F C -0.503 174.900 175.800 -0.662 0.000 1.124 7 F CA -1.740 55.939 58.000 -0.534 0.000 1.166 7 F CB 0.960 39.768 39.000 -0.319 0.000 1.355 7 F HN 0.369 nan 8.300 nan 0.000 0.532 8 Y N 0.981 121.196 120.300 -0.143 0.000 2.783 8 Y HA 0.533 5.084 4.550 0.001 0.000 0.382 8 Y C 1.129 176.732 175.900 -0.494 0.000 1.076 8 Y CA -1.260 56.516 58.100 -0.540 0.000 1.530 8 Y CB 0.819 39.224 38.460 -0.093 0.000 1.546 8 Y HN 0.690 nan 8.280 nan 0.000 0.537 9 G N -1.041 107.496 108.800 -0.440 0.000 4.362 9 G HA2 -0.135 3.826 3.960 0.001 0.000 0.220 9 G HA3 -0.135 3.826 3.960 0.001 0.000 0.220 9 G C -0.161 174.639 174.900 -0.167 0.000 0.795 9 G CA -0.585 44.472 45.100 -0.071 0.000 0.920 9 G HN 0.225 nan 8.290 nan 0.000 0.715 10 T N 2.408 116.751 114.554 -0.351 0.000 2.750 10 T HA 0.390 4.741 4.350 0.001 0.000 0.277 10 T C 0.291 174.861 174.700 -0.216 0.000 0.996 10 T CA 1.059 62.994 62.100 -0.275 0.000 1.195 10 T CB 0.728 69.419 68.868 -0.294 0.000 0.963 10 T HN 0.290 nan 8.240 nan 0.000 0.516 11 T N 2.238 116.784 114.554 -0.014 0.000 2.907 11 T HA 0.660 5.011 4.350 0.001 0.000 0.292 11 T C -0.418 174.360 174.700 0.130 0.000 1.043 11 T CA -0.814 61.365 62.100 0.132 0.000 1.003 11 T CB 1.932 70.946 68.868 0.244 0.000 1.084 11 T HN 0.462 nan 8.240 nan 0.000 0.483 12 V N 2.093 122.109 119.914 0.171 0.000 2.808 12 V HA 0.605 4.726 4.120 0.001 0.000 0.308 12 V C -1.753 174.466 176.094 0.208 0.000 1.099 12 V CA -0.836 61.555 62.300 0.152 0.000 0.920 12 V CB 2.032 33.892 31.823 0.061 0.000 1.014 12 V HN 0.899 nan 8.190 nan 0.000 0.425 13 Y N 2.984 123.300 120.300 0.027 0.000 2.470 13 Y HA 0.628 5.178 4.550 0.001 0.000 0.341 13 Y C -0.457 175.441 175.900 -0.003 0.000 1.021 13 Y CA -0.561 57.550 58.100 0.018 0.000 1.025 13 Y CB 2.321 40.806 38.460 0.041 0.000 1.266 13 Y HN 0.645 nan 8.280 nan 0.000 0.448 14 Q N 2.927 122.418 119.800 -0.515 0.000 2.337 14 Q HA 0.400 4.740 4.340 0.001 0.000 0.270 14 Q C 0.149 175.908 176.000 -0.401 0.000 1.043 14 Q CA -0.665 54.950 55.803 -0.314 0.000 0.794 14 Q CB 2.314 30.893 28.738 -0.265 0.000 1.281 14 Q HN 0.805 nan 8.270 nan 0.000 0.446 15 S N 1.979 117.597 115.700 -0.137 0.000 2.335 15 S HA 0.005 4.476 4.470 0.001 0.000 0.216 15 S C -1.639 172.930 174.600 -0.053 0.000 1.032 15 S CA 0.541 58.716 58.200 -0.043 0.000 1.000 15 S CB -1.153 62.078 63.200 0.052 0.000 0.928 15 S HN 0.602 nan 8.310 nan 0.000 0.434 16 P HA 0.254 nan 4.420 nan 0.000 0.264 16 P C 0.679 177.953 177.300 -0.044 0.000 1.229 16 P CA 1.145 64.226 63.100 -0.030 0.000 0.780 16 P CB 0.157 31.835 31.700 -0.036 0.000 0.808 17 G N 3.328 112.107 108.800 -0.036 0.000 2.195 17 G HA2 -0.217 3.743 3.960 0.001 0.000 0.224 17 G HA3 -0.217 3.743 3.960 0.001 0.000 0.224 17 G C 0.131 174.990 174.900 -0.068 0.000 0.990 17 G CA -0.015 45.062 45.100 -0.039 0.000 0.639 17 G HN 0.465 nan 8.290 nan 0.000 0.514 18 D N -0.387 119.941 120.400 -0.121 0.000 2.689 18 D HA -0.164 4.477 4.640 0.001 0.000 0.237 18 D C 0.589 176.716 176.300 -0.288 0.000 1.148 18 D CA 1.453 55.356 54.000 -0.161 0.000 0.656 18 D CB -1.353 39.503 40.800 0.094 0.000 1.050 18 D HN 0.829 nan 8.370 nan 0.000 0.426 19 I N 0.172 120.476 120.570 -0.443 0.000 2.337 19 I HA 0.472 4.643 4.170 0.001 0.000 0.291 19 I C 1.421 177.299 176.117 -0.398 0.000 1.046 19 I CA 0.023 61.132 61.300 -0.318 0.000 1.324 19 I CB 1.520 39.377 38.000 -0.239 0.000 1.409 19 I HN 0.105 nan 8.210 nan 0.000 0.494 20 G N 5.246 113.994 108.800 -0.087 0.000 2.612 20 G HA2 0.624 4.585 3.960 0.001 0.000 0.298 20 G HA3 0.624 4.585 3.960 0.001 0.000 0.298 20 G C -1.771 173.218 174.900 0.148 0.000 1.336 20 G CA -0.446 44.735 45.100 0.134 0.000 0.953 20 G HN 0.546 nan 8.290 nan 0.000 0.482 21 Q N -0.258 119.646 119.800 0.173 0.000 2.416 21 Q HA 0.606 4.947 4.340 0.001 0.000 0.281 21 Q C -2.348 173.811 176.000 0.265 0.000 1.067 21 Q CA -0.986 54.928 55.803 0.186 0.000 0.809 21 Q CB 3.054 31.848 28.738 0.093 0.000 1.418 21 Q HN 0.607 nan 8.270 nan 0.000 0.411 22 Y N 1.743 122.141 120.300 0.164 0.000 2.361 22 Y HA 0.523 5.074 4.550 0.002 0.000 0.328 22 Y C -1.239 174.739 175.900 0.130 0.000 1.044 22 Y CA 0.006 58.205 58.100 0.165 0.000 1.085 22 Y CB 1.949 40.541 38.460 0.219 0.000 1.194 22 Y HN 0.817 nan 8.280 nan 0.000 0.438 23 T N 1.125 115.393 114.554 -0.478 0.000 2.778 23 T HA 0.629 4.980 4.350 0.001 0.000 0.293 23 T C -1.855 172.493 174.700 -0.588 0.000 1.144 23 T CA -0.748 61.071 62.100 -0.467 0.000 1.010 23 T CB 2.148 70.886 68.868 -0.216 0.000 1.325 23 T HN 0.628 nan 8.240 nan 0.000 0.515 24 H N -0.636 117.908 119.070 -0.878 0.000 2.894 24 H HA 0.729 5.286 4.556 0.001 0.000 0.367 24 H C -0.918 174.253 175.328 -0.261 0.000 1.144 24 H CA -0.457 55.251 56.048 -0.567 0.000 1.180 24 H CB 1.997 31.315 29.762 -0.739 0.000 1.758 24 H HN 0.778 nan 8.280 nan 0.000 0.541 25 E N 1.432 121.644 120.200 0.021 0.000 2.369 25 E HA 0.445 4.796 4.350 0.001 0.000 0.270 25 E C -1.457 175.172 176.600 0.048 0.000 0.909 25 E CA -0.984 55.460 56.400 0.073 0.000 0.775 25 E CB 2.839 32.600 29.700 0.103 0.000 1.270 25 E HN 0.284 nan 8.360 nan 0.000 0.445 26 F N 1.816 121.739 119.950 -0.045 0.000 2.671 26 F HA 0.256 4.782 4.527 -0.000 0.000 0.332 26 F C -1.009 174.754 175.800 -0.063 0.000 1.189 26 F CA -0.598 57.359 58.000 -0.071 0.000 0.988 26 F CB 0.928 39.999 39.000 0.119 0.000 1.258 26 F HN 0.444 nan 8.300 nan 0.000 0.471 27 D N 4.427 124.344 120.400 -0.804 0.000 2.835 27 D HA -0.124 4.516 4.640 0.001 0.000 0.230 27 D C 1.096 177.242 176.300 -0.257 0.000 1.130 27 D CA 1.960 55.629 54.000 -0.552 0.000 0.738 27 D CB -1.127 39.415 40.800 -0.430 0.000 1.090 27 D HN 1.312 nan 8.370 nan 0.000 0.433 28 G N -1.026 107.616 108.800 -0.264 0.000 2.176 28 G HA2 -0.280 3.680 3.960 0.001 0.000 0.253 28 G HA3 -0.280 3.680 3.960 0.001 0.000 0.253 28 G C -0.128 174.816 174.900 0.073 0.000 0.979 28 G CA 0.288 45.356 45.100 -0.055 0.000 0.641 28 G HN 0.455 nan 8.290 nan 0.000 0.530 29 D N 0.464 120.910 120.400 0.076 0.000 2.185 29 D HA 0.438 5.079 4.640 0.001 0.000 0.247 29 D C 0.066 176.467 176.300 0.169 0.000 1.027 29 D CA -0.426 53.665 54.000 0.152 0.000 0.861 29 D CB 1.428 42.334 40.800 0.178 0.000 1.202 29 D HN 0.369 nan 8.370 nan 0.000 0.453 30 E N 2.428 122.730 120.200 0.169 0.000 2.257 30 E HA 0.063 4.414 4.350 0.001 0.000 0.278 30 E C 0.638 177.344 176.600 0.178 0.000 1.049 30 E CA -0.235 56.249 56.400 0.141 0.000 0.876 30 E CB 0.665 30.444 29.700 0.132 0.000 1.035 30 E HN 0.424 nan 8.360 nan 0.000 0.419 31 L N 5.091 126.405 121.223 0.152 0.000 2.068 31 L HA 0.061 4.402 4.340 0.001 0.000 0.204 31 L C 0.569 177.578 176.870 0.231 0.000 1.076 31 L CA 0.833 55.853 54.840 0.300 0.000 0.753 31 L CB -0.100 42.166 42.059 0.344 0.000 0.910 31 L HN 0.590 nan 8.230 nan 0.000 0.439 32 F N -2.538 117.375 119.950 -0.062 0.000 2.926 32 F HA 0.490 5.017 4.527 0.001 0.000 0.321 32 F C -1.287 174.506 175.800 -0.011 0.000 1.168 32 F CA -1.919 55.946 58.000 -0.225 0.000 0.890 32 F CB 0.928 39.331 39.000 -0.996 0.000 1.357 32 F HN -0.053 nan 8.300 nan 0.000 0.468 33 Y N -0.767 119.630 120.300 0.161 0.000 2.597 33 Y HA 0.807 5.358 4.550 0.001 0.000 0.340 33 Y C -2.175 173.932 175.900 0.345 0.000 1.097 33 Y CA -1.922 56.276 58.100 0.164 0.000 1.037 33 Y CB 1.390 39.894 38.460 0.074 0.000 1.305 33 Y HN 0.580 nan 8.280 nan 0.000 0.463 34 V N 2.497 122.645 119.914 0.391 0.000 2.370 34 V HA 0.176 4.296 4.120 0.001 0.000 0.279 34 V C -0.365 175.860 176.094 0.218 0.000 1.029 34 V CA -0.681 61.759 62.300 0.233 0.000 0.870 34 V CB 1.168 33.203 31.823 0.354 0.000 0.984 34 V HN 0.819 nan 8.190 nan 0.000 0.451 35 D N 4.419 124.864 120.400 0.074 0.000 2.357 35 D HA 0.099 4.740 4.640 0.001 0.000 0.265 35 D C 1.082 177.460 176.300 0.130 0.000 1.334 35 D CA 0.182 54.276 54.000 0.156 0.000 0.984 35 D CB 0.918 41.770 40.800 0.087 0.000 1.077 35 D HN 0.516 nan 8.370 nan 0.000 0.514 36 L N 2.218 123.537 121.223 0.160 0.000 2.633 36 L HA -0.068 4.273 4.340 0.001 0.000 0.235 36 L C 1.329 178.254 176.870 0.092 0.000 1.163 36 L CA 0.414 55.328 54.840 0.123 0.000 0.859 36 L CB -0.056 42.092 42.059 0.148 0.000 0.973 36 L HN 0.209 nan 8.230 nan 0.000 0.451 37 D N -0.074 120.381 120.400 0.092 0.000 2.566 37 D HA -0.037 4.604 4.640 0.001 0.000 0.253 37 D C 2.056 178.389 176.300 0.056 0.000 0.992 37 D CA 0.686 54.729 54.000 0.071 0.000 0.940 37 D CB 0.367 41.212 40.800 0.076 0.000 1.095 37 D HN 0.039 nan 8.370 nan 0.000 0.480 38 K N 0.241 120.676 120.400 0.058 0.000 2.305 38 K HA 0.123 4.443 4.320 0.001 0.000 0.199 38 K C -0.086 176.530 176.600 0.027 0.000 1.047 38 K CA 0.364 56.676 56.287 0.041 0.000 0.976 38 K CB 0.414 32.941 32.500 0.043 0.000 0.765 38 K HN -0.088 nan 8.250 nan 0.000 0.474 39 K N 0.712 121.131 120.400 0.031 0.000 3.203 39 K HA -0.152 4.168 4.320 0.001 0.000 0.270 39 K C -0.915 175.682 176.600 -0.006 0.000 1.132 39 K CA 0.448 56.743 56.287 0.014 0.000 0.794 39 K CB -1.121 31.379 32.500 0.001 0.000 1.270 39 K HN 0.019 nan 8.250 nan 0.000 0.491 40 K N 0.435 120.831 120.400 -0.006 0.000 2.397 40 K HA 0.273 4.594 4.320 0.001 0.000 0.253 40 K C -0.729 175.827 176.600 -0.074 0.000 0.932 40 K CA -0.364 55.905 56.287 -0.030 0.000 0.795 40 K CB 1.523 34.012 32.500 -0.017 0.000 1.159 40 K HN -0.021 nan 8.250 nan 0.000 0.424 41 T N 2.852 117.356 114.554 -0.083 0.000 2.738 41 T HA 0.191 4.541 4.350 0.001 0.000 0.293 41 T C -0.494 174.063 174.700 -0.237 0.000 0.913 41 T CA -0.408 61.577 62.100 -0.191 0.000 1.103 41 T CB 0.044 68.754 68.868 -0.262 0.000 0.880 41 T HN 0.184 nan 8.240 nan 0.000 0.526 42 V N 4.863 124.549 119.914 -0.381 0.000 2.350 42 V HA 0.326 4.447 4.120 0.001 0.000 0.276 42 V C -0.294 175.706 176.094 -0.157 0.000 1.028 42 V CA -1.210 60.910 62.300 -0.300 0.000 0.860 42 V CB 0.448 31.902 31.823 -0.615 0.000 0.990 42 V HN 0.812 nan 8.190 nan 0.000 0.453 43 W N 3.829 125.186 121.300 0.096 0.000 2.316 43 W HA 0.540 5.200 4.660 0.000 0.000 0.321 43 W C 1.386 178.002 176.519 0.161 0.000 1.203 43 W CA -0.506 56.955 57.345 0.193 0.000 1.214 43 W CB 0.784 30.329 29.460 0.142 0.000 1.169 43 W HN 0.473 nan 8.180 nan 0.000 0.561 44 R N 1.330 122.057 120.500 0.378 0.000 2.066 44 R HA 0.017 4.358 4.340 0.001 0.000 0.232 44 R C 0.236 176.567 176.300 0.052 0.000 1.131 44 R CA 1.280 57.508 56.100 0.214 0.000 0.955 44 R CB -0.535 29.877 30.300 0.187 0.000 0.851 44 R HN 0.322 nan 8.270 nan 0.000 0.432 45 L N 2.664 123.873 121.223 -0.024 0.000 2.283 45 L HA 0.356 4.696 4.340 0.001 0.000 0.281 45 L C -1.860 174.946 176.870 -0.108 0.000 1.033 45 L CA -2.363 52.307 54.840 -0.284 0.000 0.848 45 L CB 1.591 43.090 42.059 -0.935 0.000 1.226 45 L HN 0.132 nan 8.230 nan 0.000 0.429 46 P HA -0.169 nan 4.420 nan 0.000 0.228 46 P C 0.753 178.024 177.300 -0.049 0.000 1.151 46 P CA 0.929 64.046 63.100 0.029 0.000 0.770 46 P CB 0.274 31.988 31.700 0.024 0.000 0.786 47 E N -1.208 118.957 120.200 -0.058 0.000 2.285 47 E HA -0.113 4.238 4.350 0.001 0.000 0.194 47 E C 1.543 178.182 176.600 0.066 0.000 0.997 47 E CA 0.706 57.105 56.400 -0.002 0.000 0.845 47 E CB -0.869 28.851 29.700 0.033 0.000 0.782 47 E HN 0.158 nan 8.360 nan 0.000 0.491 48 F N 2.233 122.023 119.950 -0.267 0.000 2.163 48 F HA 0.127 4.654 4.527 -0.000 0.000 0.297 48 F C 2.633 177.819 175.800 -1.023 0.000 1.094 48 F CA 1.088 58.796 58.000 -0.487 0.000 1.290 48 F CB -1.175 37.635 39.000 -0.317 0.000 1.017 48 F HN 0.143 nan 8.300 nan 0.000 0.483 49 G N -1.223 106.816 108.800 -1.269 0.000 2.559 49 G HA2 -0.175 3.785 3.960 0.001 0.000 0.216 49 G HA3 -0.175 3.785 3.960 0.001 0.000 0.216 49 G C 1.535 176.089 174.900 -0.577 0.000 1.126 49 G CA 0.158 44.305 45.100 -1.589 0.000 0.778 49 G HN 0.342 nan 8.290 nan 0.000 0.543 50 Q N -1.117 118.458 119.800 -0.375 0.000 2.311 50 Q HA 0.118 4.458 4.340 0.001 0.000 0.203 50 Q C 1.633 177.524 176.000 -0.183 0.000 0.954 50 Q CA 0.471 56.154 55.803 -0.200 0.000 0.885 50 Q CB 0.120 28.782 28.738 -0.127 0.000 0.963 50 Q HN 0.400 nan 8.270 nan 0.000 0.471 51 L N -0.534 120.547 121.223 -0.237 0.000 2.638 51 L HA 0.292 4.632 4.340 0.001 0.000 0.232 51 L C 0.529 177.277 176.870 -0.204 0.000 1.099 51 L CA 0.356 55.079 54.840 -0.195 0.000 0.883 51 L CB 0.590 42.533 42.059 -0.193 0.000 1.136 51 L HN 0.100 nan 8.230 nan 0.000 0.492 52 I N -2.568 117.839 120.570 -0.271 0.000 3.093 52 I HA 0.651 4.822 4.170 0.001 0.000 0.308 52 I C -1.516 174.540 176.117 -0.103 0.000 1.303 52 I CA -1.236 59.963 61.300 -0.168 0.000 0.975 52 I CB 2.601 40.515 38.000 -0.143 0.000 1.286 52 I HN -0.122 nan 8.210 nan 0.000 0.459 53 L N 1.619 122.885 121.223 0.072 0.000 2.466 53 L HA 0.728 5.068 4.340 0.001 0.000 0.258 53 L C -2.130 174.870 176.870 0.217 0.000 0.973 53 L CA -0.449 54.503 54.840 0.186 0.000 0.826 53 L CB 2.324 44.420 42.059 0.063 0.000 1.372 53 L HN 0.719 nan 8.230 nan 0.000 0.409 54 F N 2.342 122.291 119.950 -0.001 0.000 2.482 54 F HA 0.582 5.110 4.527 0.002 0.000 0.331 54 F C -0.288 175.413 175.800 -0.165 0.000 1.115 54 F CA -0.310 57.580 58.000 -0.184 0.000 0.955 54 F CB 1.681 40.307 39.000 -0.624 0.000 1.136 54 F HN 0.561 nan 8.300 nan 0.000 0.452 55 E N 7.769 127.401 120.200 -0.947 0.000 2.052 55 E HA 0.170 4.521 4.350 0.001 0.000 0.283 55 E C -1.895 174.124 176.600 -0.969 0.000 1.071 55 E CA -1.780 54.189 56.400 -0.717 0.000 0.851 55 E CB 1.118 30.540 29.700 -0.464 0.000 1.066 55 E HN 0.450 nan 8.360 nan 0.000 0.396 56 P HA -0.270 nan 4.420 nan 0.000 0.217 56 P C 1.378 178.531 177.300 -0.245 0.000 1.148 56 P CA 1.287 64.229 63.100 -0.263 0.000 0.834 56 P CB 0.261 31.891 31.700 -0.117 0.000 0.783 57 Q N 0.076 119.723 119.800 -0.256 0.000 2.226 57 Q HA -0.130 4.210 4.340 0.001 0.000 0.204 57 Q C 2.020 177.908 176.000 -0.188 0.000 0.975 57 Q CA 2.190 57.886 55.803 -0.178 0.000 0.866 57 Q CB -1.311 27.340 28.738 -0.146 0.000 0.915 57 Q HN 0.217 nan 8.270 nan 0.000 0.440 58 G N 0.509 109.135 108.800 -0.290 0.000 2.418 58 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 58 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 58 G C 1.382 176.196 174.900 -0.144 0.000 1.158 58 G CA 0.786 45.800 45.100 -0.143 0.000 0.771 58 G HN 0.536 nan 8.290 nan 0.000 0.545 59 G N 0.978 109.574 108.800 -0.340 0.000 2.424 59 G HA2 -0.093 3.868 3.960 0.001 0.000 0.214 59 G HA3 -0.093 3.868 3.960 0.001 0.000 0.214 59 G C 1.814 176.501 174.900 -0.355 0.000 1.202 59 G CA 0.730 45.237 45.100 -0.988 0.000 0.793 59 G HN 0.387 nan 8.290 nan 0.000 0.534 60 L N 0.153 121.278 121.223 -0.164 0.000 2.051 60 L HA -0.237 4.104 4.340 0.001 0.000 0.214 60 L C 3.086 179.926 176.870 -0.049 0.000 1.076 60 L CA 1.590 56.395 54.840 -0.059 0.000 0.758 60 L CB -0.481 41.552 42.059 -0.043 0.000 0.890 60 L HN 0.269 nan 8.230 nan 0.000 0.433 61 Q N -0.584 119.177 119.800 -0.066 0.000 2.124 61 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 61 Q C 1.964 177.963 176.000 -0.003 0.000 0.977 61 Q CA 1.465 57.248 55.803 -0.034 0.000 0.850 61 Q CB -0.087 28.634 28.738 -0.028 0.000 0.901 61 Q HN 0.444 nan 8.270 nan 0.000 0.429 62 N N -0.107 118.602 118.700 0.015 0.000 2.354 62 N HA -0.060 4.680 4.740 0.001 0.000 0.179 62 N C 1.390 176.957 175.510 0.095 0.000 1.021 62 N CA 0.575 53.687 53.050 0.102 0.000 0.887 62 N CB 0.119 38.755 38.487 0.249 0.000 0.974 62 N HN 0.157 nan 8.380 nan 0.000 0.437 63 I N 0.698 121.307 120.570 0.065 0.000 2.252 63 I HA -0.083 4.087 4.170 0.001 0.000 0.245 63 I C 2.115 178.168 176.117 -0.107 0.000 1.102 63 I CA 0.602 61.929 61.300 0.045 0.000 1.385 63 I CB -1.445 36.608 38.000 0.087 0.000 1.064 63 I HN 0.014 nan 8.210 nan 0.000 0.414 64 A N 0.799 123.575 122.820 -0.074 0.000 1.933 64 A HA -0.114 4.207 4.320 0.001 0.000 0.218 64 A C 2.561 180.098 177.584 -0.077 0.000 1.175 64 A CA 1.882 53.859 52.037 -0.099 0.000 0.628 64 A CB -0.672 18.293 19.000 -0.059 0.000 0.814 64 A HN 0.403 nan 8.150 nan 0.000 0.444 65 A N -0.447 122.356 122.820 -0.029 0.000 1.855 65 A HA -0.126 4.194 4.320 0.001 0.000 0.215 65 A C 1.953 179.550 177.584 0.021 0.000 1.191 65 A CA 1.606 53.656 52.037 0.022 0.000 0.613 65 A CB -0.419 18.607 19.000 0.043 0.000 0.829 65 A HN 0.419 nan 8.150 nan 0.000 0.442 66 E N -0.234 119.953 120.200 -0.022 0.000 2.204 66 E HA -0.166 4.184 4.350 0.001 0.000 0.194 66 E C 1.940 178.450 176.600 -0.151 0.000 0.989 66 E CA 1.244 57.629 56.400 -0.026 0.000 0.824 66 E CB -0.229 29.503 29.700 0.054 0.000 0.756 66 E HN 0.753 nan 8.360 nan 0.000 0.477 67 K N 0.202 120.335 120.400 -0.445 0.000 2.057 67 K HA -0.209 4.112 4.320 0.001 0.000 0.206 67 K C 2.208 178.708 176.600 -0.167 0.000 1.050 67 K CA 1.483 57.350 56.287 -0.699 0.000 0.935 67 K CB -0.155 31.822 32.500 -0.871 0.000 0.715 67 K HN 0.065 nan 8.250 nan 0.000 0.439 68 H N 0.919 119.893 119.070 -0.160 0.000 2.276 68 H HA -0.024 4.533 4.556 0.001 0.000 0.301 68 H C 1.749 177.053 175.328 -0.040 0.000 1.073 68 H CA 2.285 58.290 56.048 -0.072 0.000 1.311 68 H CB -0.260 29.466 29.762 -0.059 0.000 1.379 68 H HN 0.268 nan 8.280 nan 0.000 0.494 69 N N 0.430 119.060 118.700 -0.117 0.000 2.137 69 N HA -0.149 4.591 4.740 0.001 0.000 0.190 69 N C 1.987 177.433 175.510 -0.107 0.000 1.017 69 N CA 1.091 54.059 53.050 -0.138 0.000 0.859 69 N CB -0.545 37.929 38.487 -0.021 0.000 1.002 69 N HN 0.324 nan 8.380 nan 0.000 0.428 70 L N 0.987 122.187 121.223 -0.039 0.000 1.970 70 L HA -0.044 4.297 4.340 0.001 0.000 0.212 70 L C 2.145 178.997 176.870 -0.031 0.000 1.071 70 L CA 2.084 56.939 54.840 0.024 0.000 0.751 70 L CB -1.430 40.728 42.059 0.166 0.000 0.889 70 L HN 0.196 nan 8.230 nan 0.000 0.432 71 G N -0.224 108.548 108.800 -0.046 0.000 2.491 71 G HA2 -0.312 3.648 3.960 0.001 0.000 0.218 71 G HA3 -0.312 3.648 3.960 0.001 0.000 0.218 71 G C 1.713 176.535 174.900 -0.130 0.000 1.180 71 G CA 1.388 46.451 45.100 -0.061 0.000 0.774 71 G HN 0.497 nan 8.290 nan 0.000 0.562 72 I N 0.163 120.612 120.570 -0.201 0.000 2.179 72 I HA -0.128 4.043 4.170 0.001 0.000 0.242 72 I C 2.667 178.684 176.117 -0.167 0.000 1.088 72 I CA 0.511 61.694 61.300 -0.194 0.000 1.357 72 I CB -0.175 37.680 38.000 -0.243 0.000 1.051 72 I HN 0.080 nan 8.210 nan 0.000 0.409 73 L N 0.305 121.441 121.223 -0.144 0.000 2.046 73 L HA -0.198 4.143 4.340 0.001 0.000 0.208 73 L C 2.647 179.407 176.870 -0.184 0.000 1.077 73 L CA 2.071 56.835 54.840 -0.127 0.000 0.747 73 L CB -1.574 40.438 42.059 -0.078 0.000 0.896 73 L HN 0.305 nan 8.230 nan 0.000 0.432 74 T N -0.153 114.274 114.554 -0.211 0.000 2.665 74 T HA -0.229 4.122 4.350 0.001 0.000 0.268 74 T C 1.932 176.190 174.700 -0.737 0.000 1.035 74 T CA 1.605 63.501 62.100 -0.341 0.000 1.151 74 T CB -0.032 68.686 68.868 -0.250 0.000 0.862 74 T HN 0.113 nan 8.240 nan 0.000 0.438 75 K N 0.759 120.729 120.400 -0.716 0.000 2.097 75 K HA 0.105 4.426 4.320 0.001 0.000 0.205 75 K C 2.267 178.622 176.600 -0.409 0.000 1.050 75 K CA 0.843 56.650 56.287 -0.799 0.000 0.938 75 K CB -0.244 32.072 32.500 -0.306 0.000 0.718 75 K HN 0.156 nan 8.250 nan 0.000 0.442 76 R N -0.019 120.326 120.500 -0.258 0.000 2.152 76 R HA 0.003 4.343 4.340 0.001 0.000 0.232 76 R C 1.491 177.713 176.300 -0.130 0.000 1.117 76 R CA 1.289 57.302 56.100 -0.145 0.000 0.981 76 R CB 0.009 30.245 30.300 -0.107 0.000 0.870 76 R HN 0.064 nan 8.270 nan 0.000 0.451 77 S N 0.232 115.824 115.700 -0.180 0.000 2.496 77 S HA -0.009 4.461 4.470 0.001 0.000 0.224 77 S C 0.260 174.813 174.600 -0.079 0.000 0.996 77 S CA 0.412 58.544 58.200 -0.115 0.000 0.927 77 S CB 0.069 63.203 63.200 -0.110 0.000 0.774 77 S HN 0.502 nan 8.310 nan 0.000 0.524 78 N N -0.035 118.584 118.700 -0.135 0.000 2.862 78 N HA -0.202 4.538 4.740 0.001 0.000 0.246 78 N C -0.764 174.894 175.510 0.246 0.000 1.111 78 N CA 0.400 53.504 53.050 0.090 0.000 0.688 78 N CB -2.372 36.181 38.487 0.110 0.000 1.018 78 N HN 0.238 nan 8.380 nan 0.000 0.556 79 F N -2.626 117.325 119.950 0.002 0.000 3.074 79 F HA -0.259 4.268 4.527 0.001 0.000 0.287 79 F C 0.515 176.319 175.800 0.006 0.000 0.932 79 F CA 1.089 59.091 58.000 0.003 0.000 0.995 79 F CB -2.598 36.401 39.000 -0.002 0.000 0.966 79 F HN 0.142 nan 8.300 nan 0.000 0.721 80 T N 2.285 116.878 114.554 0.065 0.000 2.799 80 T HA 0.421 4.772 4.350 0.001 0.000 0.296 80 T C -1.134 173.606 174.700 0.066 0.000 0.947 80 T CA -0.801 61.335 62.100 0.060 0.000 1.141 80 T CB 0.958 69.843 68.868 0.028 0.000 0.891 80 T HN 0.072 nan 8.240 nan 0.000 0.533 81 P HA 0.586 nan 4.420 nan 0.000 0.281 81 P C -0.763 176.604 177.300 0.111 0.000 1.281 81 P CA -0.890 62.259 63.100 0.081 0.000 0.811 81 P CB 0.609 32.342 31.700 0.055 0.000 1.154 82 A N 0.282 123.199 122.820 0.161 0.000 2.386 82 A HA 0.466 4.787 4.320 0.001 0.000 0.248 82 A C 0.078 177.818 177.584 0.259 0.000 1.082 82 A CA 0.069 52.289 52.037 0.305 0.000 0.789 82 A CB -0.564 18.687 19.000 0.419 0.000 1.025 82 A HN 0.503 nan 8.150 nan 0.000 0.490 83 T N 2.674 117.406 114.554 0.297 0.000 2.756 83 T HA 0.252 4.603 4.350 0.001 0.000 0.290 83 T C 0.044 174.936 174.700 0.319 0.000 0.985 83 T CA -0.273 61.956 62.100 0.214 0.000 0.955 83 T CB 0.075 69.010 68.868 0.112 0.000 0.930 83 T HN 0.708 nan 8.240 nan 0.000 0.451 84 N N 3.552 122.415 118.700 0.272 0.000 2.454 84 N HA 0.085 4.826 4.740 0.001 0.000 0.260 84 N C 0.075 175.758 175.510 0.288 0.000 1.218 84 N CA -0.099 53.147 53.050 0.326 0.000 0.904 84 N CB 0.814 39.449 38.487 0.247 0.000 1.065 84 N HN 0.523 nan 8.380 nan 0.000 0.462 85 E N 0.722 121.129 120.200 0.344 0.000 2.264 85 E HA 0.473 4.824 4.350 0.001 0.000 0.260 85 E C -0.729 175.979 176.600 0.180 0.000 0.961 85 E CA -0.933 55.591 56.400 0.206 0.000 0.834 85 E CB 1.691 31.492 29.700 0.169 0.000 1.230 85 E HN 0.545 nan 8.360 nan 0.000 0.412 86 A N 2.626 125.503 122.820 0.095 0.000 2.249 86 A HA 0.494 4.815 4.320 0.001 0.000 0.314 86 A C -2.201 175.372 177.584 -0.018 0.000 1.290 86 A CA -1.396 50.678 52.037 0.061 0.000 0.893 86 A CB 0.102 19.134 19.000 0.054 0.000 1.165 86 A HN 0.228 nan 8.150 nan 0.000 0.530 87 P HA 0.280 nan 4.420 nan 0.000 0.272 87 P C -1.037 176.209 177.300 -0.089 0.000 1.240 87 P CA -0.068 62.951 63.100 -0.135 0.000 0.791 87 P CB 0.548 32.114 31.700 -0.222 0.000 0.978 88 Q N -0.051 119.683 119.800 -0.110 0.000 2.337 88 Q HA 0.743 5.083 4.340 0.001 0.000 0.270 88 Q C -0.995 174.934 176.000 -0.119 0.000 1.043 88 Q CA -0.854 54.901 55.803 -0.079 0.000 0.794 88 Q CB 2.350 31.061 28.738 -0.045 0.000 1.281 88 Q HN 0.486 nan 8.270 nan 0.000 0.446 89 A N 1.696 124.474 122.820 -0.070 0.000 2.356 89 A HA 0.929 5.249 4.320 0.001 0.000 0.323 89 A C -0.722 176.884 177.584 0.037 0.000 1.119 89 A CA -0.582 51.416 52.037 -0.065 0.000 0.790 89 A CB 1.812 20.753 19.000 -0.099 0.000 1.273 89 A HN 0.564 nan 8.150 nan 0.000 0.452 90 T N 0.914 115.539 114.554 0.117 0.000 3.071 90 T HA 0.474 4.825 4.350 0.001 0.000 0.311 90 T C -1.109 173.757 174.700 0.277 0.000 1.042 90 T CA -0.288 61.941 62.100 0.215 0.000 1.028 90 T CB 1.333 70.373 68.868 0.285 0.000 1.068 90 T HN 0.537 nan 8.240 nan 0.000 0.451 91 V N 5.266 125.328 119.914 0.246 0.000 2.483 91 V HA 0.861 4.981 4.120 0.001 0.000 0.295 91 V C -0.678 175.581 176.094 0.275 0.000 1.035 91 V CA -0.631 61.778 62.300 0.183 0.000 0.896 91 V CB 0.759 32.666 31.823 0.141 0.000 0.986 91 V HN 0.859 nan 8.190 nan 0.000 0.447 92 F N 4.345 124.247 119.950 -0.080 0.000 2.678 92 F HA 0.857 5.385 4.527 0.002 0.000 0.308 92 F C -3.248 172.429 175.800 -0.204 0.000 1.118 92 F CA -2.762 55.186 58.000 -0.086 0.000 0.959 92 F CB 1.669 40.672 39.000 0.005 0.000 1.305 92 F HN 0.282 nan 8.300 nan 0.000 0.443 93 P HA 0.257 nan 4.420 nan 0.000 0.288 93 P C -0.140 177.193 177.300 0.056 0.000 1.267 93 P CA -0.450 62.578 63.100 -0.119 0.000 0.815 93 P CB 2.284 33.993 31.700 0.014 0.000 0.989 94 K N 1.424 121.816 120.400 -0.015 0.000 2.147 94 K HA -0.024 4.297 4.320 0.001 0.000 0.205 94 K C 0.376 177.030 176.600 0.090 0.000 1.049 94 K CA 1.231 57.557 56.287 0.065 0.000 0.936 94 K CB 0.103 32.621 32.500 0.030 0.000 0.722 94 K HN 0.619 nan 8.250 nan 0.000 0.446 95 S N 0.043 115.782 115.700 0.064 0.000 2.697 95 S HA 0.423 4.894 4.470 0.001 0.000 0.289 95 S C -2.884 171.765 174.600 0.082 0.000 1.149 95 S CA -1.663 56.574 58.200 0.061 0.000 0.850 95 S CB 1.616 64.830 63.200 0.023 0.000 1.151 95 S HN -0.027 nan 8.310 nan 0.000 0.491 96 P HA 0.109 nan 4.420 nan 0.000 0.262 96 P C -0.509 176.851 177.300 0.100 0.000 1.199 96 P CA -0.051 63.105 63.100 0.095 0.000 0.763 96 P CB -0.049 31.691 31.700 0.066 0.000 0.790 97 V N 5.502 125.520 119.914 0.173 0.000 2.485 97 V HA -0.011 4.110 4.120 0.001 0.000 0.287 97 V C 0.695 176.862 176.094 0.122 0.000 1.022 97 V CA 0.458 62.880 62.300 0.204 0.000 1.067 97 V CB -0.053 32.026 31.823 0.427 0.000 0.967 97 V HN 0.372 nan 8.190 nan 0.000 0.479 98 L N 5.797 127.055 121.223 0.058 0.000 2.376 98 L HA 0.491 4.832 4.340 0.001 0.000 0.275 98 L C -0.188 176.693 176.870 0.019 0.000 0.987 98 L CA -0.436 54.424 54.840 0.035 0.000 0.828 98 L CB 1.739 43.804 42.059 0.010 0.000 1.249 98 L HN 0.513 nan 8.230 nan 0.000 0.409 99 L N 5.108 126.354 121.223 0.037 0.000 2.667 99 L HA 0.084 4.425 4.340 0.001 0.000 0.278 99 L C 1.430 178.303 176.870 0.006 0.000 1.217 99 L CA 1.457 56.318 54.840 0.034 0.000 0.935 99 L CB 0.001 42.082 42.059 0.037 0.000 1.193 99 L HN 0.989 nan 8.230 nan 0.000 0.493 100 G N 2.525 111.321 108.800 -0.007 0.000 2.205 100 G HA2 -0.337 3.624 3.960 0.001 0.000 0.261 100 G HA3 -0.337 3.624 3.960 0.001 0.000 0.261 100 G C 0.245 175.108 174.900 -0.062 0.000 0.980 100 G CA 0.414 45.497 45.100 -0.027 0.000 0.632 100 G HN 0.627 nan 8.290 nan 0.000 0.533 101 Q N 1.182 120.930 119.800 -0.085 0.000 2.303 101 Q HA 0.544 4.885 4.340 0.001 0.000 0.257 101 Q C -2.482 173.405 176.000 -0.188 0.000 0.941 101 Q CA -2.302 53.439 55.803 -0.104 0.000 0.931 101 Q CB 1.451 30.145 28.738 -0.074 0.000 1.215 101 Q HN 0.153 nan 8.270 nan 0.000 0.437 102 P HA -0.081 nan 4.420 nan 0.000 0.261 102 P C -1.238 175.893 177.300 -0.281 0.000 1.173 102 P CA 0.695 63.656 63.100 -0.231 0.000 0.760 102 P CB 0.379 31.994 31.700 -0.142 0.000 0.783 103 N N 0.787 119.223 118.700 -0.440 0.000 2.972 103 N HA 0.516 5.256 4.740 0.001 0.000 0.262 103 N C -1.434 173.950 175.510 -0.211 0.000 1.478 103 N CA -0.670 52.161 53.050 -0.364 0.000 0.841 103 N CB 1.468 39.655 38.487 -0.499 0.000 1.512 103 N HN 0.131 nan 8.380 nan 0.000 0.548 104 T N 1.290 115.820 114.554 -0.040 0.000 2.841 104 T HA 0.398 4.749 4.350 0.001 0.000 0.285 104 T C -1.100 173.536 174.700 -0.107 0.000 0.991 104 T CA -0.394 61.711 62.100 0.008 0.000 0.966 104 T CB 1.197 70.057 68.868 -0.013 0.000 0.962 104 T HN 0.231 nan 8.240 nan 0.000 0.438 105 L N 3.923 124.899 121.223 -0.412 0.000 2.326 105 L HA 0.602 4.943 4.340 0.001 0.000 0.278 105 L C -0.687 175.795 176.870 -0.647 0.000 1.092 105 L CA -0.242 54.113 54.840 -0.808 0.000 0.810 105 L CB 0.539 41.756 42.059 -1.402 0.000 1.153 105 L HN 0.585 nan 8.230 nan 0.000 0.439 106 I N 3.253 123.423 120.570 -0.668 0.000 2.465 106 I HA 0.310 4.481 4.170 0.001 0.000 0.291 106 I C -0.869 174.993 176.117 -0.426 0.000 1.014 106 I CA -0.453 60.412 61.300 -0.725 0.000 1.093 106 I CB 1.863 39.114 38.000 -1.250 0.000 1.267 106 I HN 0.455 nan 8.210 nan 0.000 0.431 107 c N 6.988 125.501 118.600 -0.146 0.000 2.291 107 c HA 0.476 5.047 4.570 0.001 0.000 0.322 107 c C -0.435 173.642 174.090 -0.021 0.000 1.205 107 c CA -0.622 55.650 56.329 -0.094 0.000 1.495 107 c CB -0.473 41.821 42.510 -0.360 0.000 2.127 107 c HN 0.626 nan 8.230 nan 0.000 0.452 108 F N 6.835 126.779 119.950 -0.010 0.000 2.404 108 F HA 0.630 5.159 4.527 0.003 0.000 0.358 108 F C -0.376 175.431 175.800 0.011 0.000 1.120 108 F CA -0.389 57.642 58.000 0.050 0.000 1.144 108 F CB 0.909 40.024 39.000 0.192 0.000 1.133 108 F HN 0.337 nan 8.300 nan 0.000 0.495 109 V N 6.580 126.199 119.914 -0.491 0.000 2.384 109 V HA 0.331 4.452 4.120 0.001 0.000 0.287 109 V C -0.341 175.366 176.094 -0.645 0.000 1.020 109 V CA -0.615 61.405 62.300 -0.467 0.000 0.850 109 V CB 1.329 32.989 31.823 -0.271 0.000 0.987 109 V HN 0.686 nan 8.190 nan 0.000 0.436 110 D N 2.974 123.033 120.400 -0.568 0.000 2.525 110 D HA 0.326 4.966 4.640 0.001 0.000 0.249 110 D C 0.457 176.673 176.300 -0.140 0.000 1.072 110 D CA -0.586 53.192 54.000 -0.370 0.000 1.067 110 D CB 1.384 41.979 40.800 -0.341 0.000 1.282 110 D HN 0.526 nan 8.370 nan 0.000 0.587 111 N N 0.030 118.709 118.700 -0.034 0.000 2.727 111 N HA -0.192 4.549 4.740 0.001 0.000 0.249 111 N C -1.009 174.498 175.510 -0.004 0.000 1.048 111 N CA 0.374 53.424 53.050 0.001 0.000 0.714 111 N CB -1.427 37.050 38.487 -0.017 0.000 0.959 111 N HN 0.349 nan 8.380 nan 0.000 0.544 112 I N 0.580 121.175 120.570 0.043 0.000 2.337 112 I HA 0.355 4.526 4.170 0.001 0.000 0.291 112 I C -0.126 176.108 176.117 0.196 0.000 1.046 112 I CA -0.310 60.977 61.300 -0.021 0.000 1.324 112 I CB 0.303 38.346 38.000 0.072 0.000 1.409 112 I HN 0.121 nan 8.210 nan 0.000 0.494 113 F N 9.394 129.328 119.950 -0.026 0.000 2.651 113 F HA 0.388 4.916 4.527 0.001 0.000 0.327 113 F C -2.634 173.351 175.800 0.308 0.000 1.133 113 F CA -1.577 56.510 58.000 0.144 0.000 1.076 113 F CB 1.906 40.993 39.000 0.147 0.000 1.315 113 F HN 0.203 nan 8.300 nan 0.000 0.499 114 P HA 0.190 nan 4.420 nan 0.000 0.272 114 P C -2.653 174.250 177.300 -0.660 0.000 1.240 114 P CA -1.355 61.168 63.100 -0.960 0.000 0.791 114 P CB 0.098 31.463 31.700 -0.558 0.000 0.978 115 P HA 0.060 nan 4.420 nan 0.000 0.235 115 P C -0.676 175.845 177.300 -1.299 0.000 1.720 115 P CA 0.456 62.620 63.100 -1.560 0.000 1.003 115 P CB -0.386 30.062 31.700 -2.087 0.000 1.968 116 V N 3.523 123.004 119.914 -0.722 0.000 2.612 116 V HA 0.519 4.640 4.120 0.001 0.000 0.301 116 V C -0.028 175.898 176.094 -0.280 0.000 1.059 116 V CA -0.602 61.392 62.300 -0.509 0.000 0.886 116 V CB 2.568 33.885 31.823 -0.842 0.000 1.007 116 V HN 0.228 nan 8.190 nan 0.000 0.426 117 I N 3.538 124.072 120.570 -0.060 0.000 3.021 117 I HA 0.452 4.623 4.170 0.001 0.000 0.305 117 I C -1.400 174.664 176.117 -0.088 0.000 1.434 117 I CA -0.551 60.725 61.300 -0.040 0.000 0.969 117 I CB 2.939 40.976 38.000 0.062 0.000 1.328 117 I HN 0.650 nan 8.210 nan 0.000 0.486 118 N N 4.939 123.574 118.700 -0.108 0.000 2.531 118 N HA 0.555 5.296 4.740 0.001 0.000 0.268 118 N C -1.468 173.956 175.510 -0.142 0.000 1.023 118 N CA -0.436 52.545 53.050 -0.115 0.000 0.896 118 N CB 1.341 39.771 38.487 -0.095 0.000 1.233 118 N HN 0.273 nan 8.380 nan 0.000 0.512 119 I N 2.517 122.983 120.570 -0.174 0.000 2.339 119 I HA 0.336 4.507 4.170 0.001 0.000 0.290 119 I C 0.043 176.015 176.117 -0.241 0.000 0.994 119 I CA -0.339 60.815 61.300 -0.243 0.000 1.191 119 I CB 1.385 39.220 38.000 -0.275 0.000 1.343 119 I HN 0.397 nan 8.210 nan 0.000 0.458 120 T N 0.497 114.870 114.554 -0.303 0.000 2.883 120 T HA 0.581 4.932 4.350 0.001 0.000 0.296 120 T C -1.270 173.224 174.700 -0.343 0.000 1.117 120 T CA -0.899 61.075 62.100 -0.210 0.000 1.006 120 T CB 1.473 70.296 68.868 -0.076 0.000 1.191 120 T HN 0.363 nan 8.240 nan 0.000 0.508 121 W N 0.466 121.757 121.300 -0.014 0.000 2.666 121 W HA 0.760 5.420 4.660 0.000 0.000 0.334 121 W C -0.909 175.630 176.519 0.033 0.000 1.051 121 W CA -1.005 56.344 57.345 0.007 0.000 1.224 121 W CB 1.628 31.092 29.460 0.007 0.000 1.405 121 W HN 0.499 nan 8.180 nan 0.000 0.513 122 L N 3.240 124.649 121.223 0.310 0.000 2.410 122 L HA 0.585 4.926 4.340 0.001 0.000 0.270 122 L C -0.197 176.756 176.870 0.138 0.000 0.983 122 L CA -1.183 53.761 54.840 0.174 0.000 0.822 122 L CB 2.105 44.219 42.059 0.092 0.000 1.285 122 L HN 0.400 nan 8.230 nan 0.000 0.409 123 R N 3.362 123.871 120.500 0.015 0.000 2.445 123 R HA 0.333 4.674 4.340 0.001 0.000 0.308 123 R C -0.195 175.998 176.300 -0.177 0.000 0.961 123 R CA -0.454 55.491 56.100 -0.259 0.000 0.862 123 R CB 0.933 31.068 30.300 -0.275 0.000 1.144 123 R HN 0.731 nan 8.270 nan 0.000 0.447 124 N N 2.383 120.954 118.700 -0.215 0.000 2.708 124 N HA -0.216 4.525 4.740 0.001 0.000 0.251 124 N C -0.856 174.630 175.510 -0.040 0.000 1.017 124 N CA 1.657 54.646 53.050 -0.101 0.000 0.742 124 N CB -0.856 37.576 38.487 -0.091 0.000 0.943 124 N HN 0.826 nan 8.380 nan 0.000 0.539 125 S N -3.239 112.449 115.700 -0.019 0.000 3.490 125 S HA -0.260 4.210 4.470 0.001 0.000 0.301 125 S C 0.023 174.632 174.600 0.015 0.000 1.233 125 S CA 1.756 59.963 58.200 0.012 0.000 0.914 125 S CB -0.771 62.440 63.200 0.018 0.000 1.047 125 S HN 0.818 nan 8.310 nan 0.000 0.602 126 K N 0.496 120.904 120.400 0.014 0.000 2.464 126 K HA 0.719 5.040 4.320 0.001 0.000 0.253 126 K C -0.192 176.436 176.600 0.046 0.000 0.933 126 K CA -0.501 55.801 56.287 0.025 0.000 0.801 126 K CB 1.122 33.632 32.500 0.016 0.000 1.271 126 K HN 0.071 nan 8.250 nan 0.000 0.430 127 S N 0.608 116.340 115.700 0.053 0.000 2.563 127 S HA 0.142 4.613 4.470 0.001 0.000 0.294 127 S C 0.239 174.892 174.600 0.088 0.000 1.279 127 S CA -0.839 57.408 58.200 0.078 0.000 1.069 127 S CB 0.596 63.833 63.200 0.062 0.000 0.828 127 S HN 0.824 nan 8.310 nan 0.000 0.497 128 V N 3.622 123.615 119.914 0.131 0.000 2.305 128 V HA 0.530 4.651 4.120 0.001 0.000 0.275 128 V C -0.003 176.165 176.094 0.123 0.000 1.020 128 V CA -0.340 62.033 62.300 0.121 0.000 0.811 128 V CB 0.887 32.797 31.823 0.146 0.000 1.031 128 V HN 1.096 nan 8.190 nan 0.000 0.439 129 T N 2.396 117.004 114.554 0.091 0.000 2.811 129 T HA 0.636 4.986 4.350 0.001 0.000 0.309 129 T C -0.599 174.137 174.700 0.060 0.000 1.005 129 T CA -0.329 61.820 62.100 0.082 0.000 0.955 129 T CB 0.634 69.541 68.868 0.066 0.000 0.970 129 T HN 0.830 nan 8.240 nan 0.000 0.496 130 D N 2.424 122.853 120.400 0.049 0.000 2.937 130 D HA 0.340 4.981 4.640 0.001 0.000 0.215 130 D C 0.793 177.098 176.300 0.008 0.000 1.274 130 D CA -0.115 53.901 54.000 0.028 0.000 0.869 130 D CB 1.105 41.922 40.800 0.028 0.000 1.675 130 D HN 0.718 nan 8.370 nan 0.000 0.538 131 G N 1.905 110.714 108.800 0.014 0.000 2.113 131 G HA2 -0.089 3.872 3.960 0.001 0.000 0.253 131 G HA3 -0.089 3.872 3.960 0.001 0.000 0.253 131 G C 0.155 175.063 174.900 0.013 0.000 0.781 131 G CA 0.769 45.875 45.100 0.011 0.000 1.077 131 G HN 0.427 nan 8.290 nan 0.000 0.396 132 V N 1.427 121.376 119.914 0.058 0.000 2.483 132 V HA 0.663 4.784 4.120 0.001 0.000 0.295 132 V C -0.165 176.053 176.094 0.207 0.000 1.035 132 V CA -0.899 61.463 62.300 0.104 0.000 0.896 132 V CB 1.661 33.557 31.823 0.122 0.000 0.986 132 V HN 0.455 nan 8.190 nan 0.000 0.447 133 Y N 3.388 123.764 120.300 0.126 0.000 2.576 133 Y HA 0.711 5.262 4.550 0.001 0.000 0.346 133 Y C -0.464 175.565 175.900 0.215 0.000 1.018 133 Y CA -0.908 57.262 58.100 0.117 0.000 1.050 133 Y CB 2.113 40.585 38.460 0.020 0.000 1.280 133 Y HN 0.660 nan 8.280 nan 0.000 0.474 134 E N 2.075 121.893 120.200 -0.638 0.000 2.291 134 E HA 0.319 4.670 4.350 0.001 0.000 0.276 134 E C -1.158 175.095 176.600 -0.579 0.000 0.896 134 E CA -0.774 55.412 56.400 -0.356 0.000 0.774 134 E CB 1.465 30.990 29.700 -0.291 0.000 1.227 134 E HN 0.762 nan 8.360 nan 0.000 0.413 135 T N 0.771 115.223 114.554 -0.172 0.000 2.748 135 T HA 0.292 4.642 4.350 0.001 0.000 0.304 135 T C 0.650 175.165 174.700 -0.308 0.000 1.041 135 T CA -0.580 61.454 62.100 -0.110 0.000 1.033 135 T CB 1.130 70.057 68.868 0.098 0.000 0.995 135 T HN 0.252 nan 8.240 nan 0.000 0.536 136 S N -0.188 115.359 115.700 -0.255 0.000 2.626 136 S HA 0.342 4.812 4.470 0.001 0.000 0.257 136 S C -0.163 174.250 174.600 -0.312 0.000 1.288 136 S CA -0.554 57.459 58.200 -0.311 0.000 0.980 136 S CB -0.231 62.861 63.200 -0.180 0.000 0.975 136 S HN 0.546 nan 8.310 nan 0.000 0.577 137 F N 1.752 121.600 119.950 -0.171 0.000 2.490 137 F HA 0.215 4.743 4.527 0.001 0.000 0.357 137 F C 0.276 176.071 175.800 -0.009 0.000 1.166 137 F CA -0.089 57.822 58.000 -0.149 0.000 1.116 137 F CB -0.518 38.240 39.000 -0.404 0.000 1.171 137 F HN 0.204 nan 8.300 nan 0.000 0.576 138 L N 4.454 125.685 121.223 0.014 0.000 2.367 138 L HA 0.218 4.559 4.340 0.001 0.000 0.275 138 L C 0.305 177.118 176.870 -0.095 0.000 1.129 138 L CA -0.655 54.100 54.840 -0.141 0.000 0.839 138 L CB 0.767 42.533 42.059 -0.489 0.000 1.133 138 L HN 0.198 nan 8.230 nan 0.000 0.453 139 V N 3.928 123.842 119.914 -0.001 0.000 2.715 139 V HA 0.081 4.202 4.120 0.001 0.000 0.299 139 V C 0.250 176.310 176.094 -0.057 0.000 1.054 139 V CA -0.000 62.234 62.300 -0.110 0.000 1.077 139 V CB 1.208 32.907 31.823 -0.205 0.000 0.972 139 V HN 0.740 nan 8.190 nan 0.000 0.484 140 N N 3.171 121.790 118.700 -0.135 0.000 2.319 140 N HA 0.359 5.100 4.740 0.001 0.000 0.305 140 N C 0.776 176.255 175.510 -0.052 0.000 1.103 140 N CA -0.686 52.370 53.050 0.009 0.000 0.815 140 N CB 1.766 40.276 38.487 0.037 0.000 1.288 140 N HN 0.569 nan 8.380 nan 0.000 0.493 141 R N 0.782 121.273 120.500 -0.015 0.000 2.159 141 R HA -0.131 4.210 4.340 0.001 0.000 0.237 141 R C 0.082 176.233 176.300 -0.248 0.000 1.131 141 R CA 1.580 57.640 56.100 -0.067 0.000 0.982 141 R CB 0.013 30.294 30.300 -0.031 0.000 0.868 141 R HN 0.599 nan 8.270 nan 0.000 0.453 142 D N -1.156 119.096 120.400 -0.246 0.000 2.325 142 D HA -0.077 4.564 4.640 0.001 0.000 0.225 142 D C -0.380 175.673 176.300 -0.412 0.000 1.096 142 D CA -0.069 53.702 54.000 -0.383 0.000 0.844 142 D CB -0.233 40.441 40.800 -0.210 0.000 0.925 142 D HN 0.319 nan 8.370 nan 0.000 0.513 143 H N -0.930 117.995 119.070 -0.240 0.000 3.022 143 H HA -0.155 4.401 4.556 0.001 0.000 0.258 143 H C 0.219 175.310 175.328 -0.394 0.000 1.212 143 H CA 0.361 56.207 56.048 -0.337 0.000 1.126 143 H CB -2.501 27.102 29.762 -0.267 0.000 1.267 143 H HN 0.498 nan 8.280 nan 0.000 0.345 144 S N -0.889 114.680 115.700 -0.218 0.000 2.767 144 S HA 0.837 5.307 4.470 0.001 0.000 0.300 144 S C -0.037 174.394 174.600 -0.281 0.000 1.123 144 S CA -0.680 57.484 58.200 -0.060 0.000 0.992 144 S CB 2.413 65.632 63.200 0.032 0.000 1.138 144 S HN 0.081 nan 8.310 nan 0.000 0.550 145 F N -0.006 120.020 119.950 0.127 0.000 2.654 145 F HA 0.620 5.147 4.527 0.001 0.000 0.334 145 F C 0.561 176.442 175.800 0.135 0.000 1.078 145 F CA -0.696 57.369 58.000 0.108 0.000 0.986 145 F CB 1.667 40.760 39.000 0.155 0.000 1.362 145 F HN 0.872 nan 8.300 nan 0.000 0.498 146 H N -0.593 118.661 119.070 0.308 0.000 2.980 146 H HA 0.667 5.223 4.556 0.002 0.000 0.367 146 H C -1.839 173.530 175.328 0.068 0.000 1.206 146 H CA -1.099 54.989 56.048 0.068 0.000 1.126 146 H CB 2.729 32.514 29.762 0.037 0.000 1.838 146 H HN 0.530 nan 8.280 nan 0.000 0.552 147 K N 1.536 121.989 120.400 0.088 0.000 2.532 147 K HA 0.379 4.700 4.320 0.001 0.000 0.265 147 K C -1.601 175.034 176.600 0.057 0.000 0.948 147 K CA -0.909 55.364 56.287 -0.024 0.000 0.842 147 K CB 2.648 34.964 32.500 -0.306 0.000 1.392 147 K HN 0.409 nan 8.250 nan 0.000 0.436 148 L N 1.613 122.883 121.223 0.078 0.000 2.362 148 L HA 0.448 4.789 4.340 0.001 0.000 0.275 148 L C -0.169 176.680 176.870 -0.034 0.000 0.998 148 L CA -0.539 54.329 54.840 0.046 0.000 0.820 148 L CB 1.506 43.664 42.059 0.165 0.000 1.270 148 L HN 0.576 nan 8.230 nan 0.000 0.415 149 S N 2.177 117.783 115.700 -0.157 0.000 2.536 149 S HA 0.795 5.266 4.470 0.001 0.000 0.298 149 S C -1.304 173.263 174.600 -0.055 0.000 1.083 149 S CA -0.275 57.957 58.200 0.054 0.000 0.995 149 S CB 1.060 64.319 63.200 0.098 0.000 1.058 149 S HN 0.327 nan 8.310 nan 0.000 0.488 150 Y N 2.209 122.664 120.300 0.259 0.000 2.485 150 Y HA 0.678 5.229 4.550 0.000 0.000 0.345 150 Y C -0.233 175.479 175.900 -0.312 0.000 0.998 150 Y CA -0.979 57.119 58.100 -0.003 0.000 1.059 150 Y CB 1.570 40.040 38.460 0.017 0.000 1.234 150 Y HN 0.465 nan 8.280 nan 0.000 0.461 151 L N 3.017 123.908 121.223 -0.554 0.000 2.482 151 L HA 0.453 4.793 4.340 0.001 0.000 0.269 151 L C -0.889 175.735 176.870 -0.410 0.000 0.967 151 L CA -0.586 53.787 54.840 -0.779 0.000 0.851 151 L CB 1.846 42.874 42.059 -1.718 0.000 1.242 151 L HN 0.840 nan 8.230 nan 0.000 0.404 152 T N 1.421 115.862 114.554 -0.188 0.000 2.910 152 T HA 0.655 5.005 4.350 0.001 0.000 0.293 152 T C -0.476 174.257 174.700 0.056 0.000 1.015 152 T CA -0.409 61.659 62.100 -0.053 0.000 1.094 152 T CB 1.329 70.165 68.868 -0.054 0.000 0.968 152 T HN 0.424 nan 8.240 nan 0.000 0.521 153 F N -0.854 118.963 119.950 -0.222 0.000 2.744 153 F HA 0.632 5.159 4.527 0.000 0.000 0.311 153 F C -2.314 173.435 175.800 -0.086 0.000 1.144 153 F CA -2.041 55.866 58.000 -0.156 0.000 0.938 153 F CB 0.730 39.553 39.000 -0.295 0.000 1.292 153 F HN 0.515 nan 8.300 nan 0.000 0.444 154 I N 4.058 124.485 120.570 -0.238 0.000 2.330 154 I HA 0.350 4.521 4.170 0.001 0.000 0.286 154 I C -2.212 173.798 176.117 -0.179 0.000 1.025 154 I CA -2.002 59.104 61.300 -0.324 0.000 1.197 154 I CB 1.353 39.285 38.000 -0.114 0.000 1.358 154 I HN 0.322 nan 8.210 nan 0.000 0.467 155 P HA -0.150 nan 4.420 nan 0.000 0.264 155 P C -0.396 177.025 177.300 0.200 0.000 1.156 155 P CA 0.592 63.768 63.100 0.126 0.000 0.756 155 P CB 0.513 32.253 31.700 0.066 0.000 0.764 156 S N 1.467 117.356 115.700 0.315 0.000 2.562 156 S HA 0.215 4.686 4.470 0.001 0.000 0.274 156 S C 0.454 175.156 174.600 0.170 0.000 1.160 156 S CA -0.662 57.657 58.200 0.197 0.000 0.933 156 S CB 0.786 64.095 63.200 0.182 0.000 1.100 156 S HN 0.201 nan 8.310 nan 0.000 0.468 157 D N 1.868 122.325 120.400 0.095 0.000 2.219 157 D HA -0.048 4.592 4.640 0.001 0.000 0.205 157 D C 1.035 177.362 176.300 0.044 0.000 0.970 157 D CA 1.103 55.136 54.000 0.054 0.000 0.851 157 D CB -0.001 40.818 40.800 0.031 0.000 0.943 157 D HN 0.790 nan 8.370 nan 0.000 0.488 158 D N 0.893 121.321 120.400 0.048 0.000 2.323 158 D HA -0.028 4.613 4.640 0.001 0.000 0.239 158 D C -0.470 175.836 176.300 0.010 0.000 1.129 158 D CA 0.033 54.049 54.000 0.027 0.000 0.865 158 D CB -0.373 40.441 40.800 0.024 0.000 0.913 158 D HN 0.286 nan 8.370 nan 0.000 0.517 159 D N -0.098 120.309 120.400 0.012 0.000 2.601 159 D HA 0.575 5.215 4.640 0.001 0.000 0.230 159 D C -0.682 175.542 176.300 -0.126 0.000 1.106 159 D CA -0.695 53.249 54.000 -0.093 0.000 0.873 159 D CB 1.465 42.163 40.800 -0.170 0.000 1.515 159 D HN -0.091 nan 8.370 nan 0.000 0.468 160 I N 0.878 121.305 120.570 -0.237 0.000 2.465 160 I HA 0.348 4.518 4.170 0.001 0.000 0.291 160 I C -1.212 174.710 176.117 -0.325 0.000 1.014 160 I CA -0.801 60.385 61.300 -0.191 0.000 1.093 160 I CB 1.180 39.167 38.000 -0.022 0.000 1.267 160 I HN 0.320 nan 8.210 nan 0.000 0.431 161 Y N 3.951 124.195 120.300 -0.094 0.000 2.409 161 Y HA 0.503 5.054 4.550 0.002 0.000 0.339 161 Y C -0.271 175.627 175.900 -0.003 0.000 1.033 161 Y CA -0.703 57.407 58.100 0.017 0.000 1.094 161 Y CB 1.488 39.995 38.460 0.078 0.000 1.210 161 Y HN 0.412 nan 8.280 nan 0.000 0.456 162 D N 1.049 121.597 120.400 0.247 0.000 2.575 162 D HA 0.274 4.915 4.640 0.001 0.000 0.236 162 D C -1.406 174.920 176.300 0.042 0.000 1.075 162 D CA -0.352 53.726 54.000 0.130 0.000 0.860 162 D CB 2.765 43.617 40.800 0.088 0.000 1.475 162 D HN 0.529 nan 8.370 nan 0.000 0.474 163 c N 2.534 121.026 118.600 -0.179 0.000 2.264 163 c HA 0.291 4.862 4.570 0.001 0.000 0.322 163 c C -0.041 173.847 174.090 -0.337 0.000 1.210 163 c CA -0.698 55.282 56.329 -0.582 0.000 1.539 163 c CB -0.651 41.378 42.510 -0.800 0.000 2.167 163 c HN 0.321 nan 8.230 nan 0.000 0.463 164 K N 4.706 124.932 120.400 -0.291 0.000 2.312 164 K HA 0.441 4.761 4.320 0.001 0.000 0.287 164 K C -0.748 175.733 176.600 -0.199 0.000 1.062 164 K CA -0.079 56.103 56.287 -0.174 0.000 0.934 164 K CB 1.253 33.687 32.500 -0.111 0.000 1.027 164 K HN 0.580 nan 8.250 nan 0.000 0.478 165 V N 4.233 124.058 119.914 -0.148 0.000 2.378 165 V HA 0.228 4.349 4.120 0.001 0.000 0.288 165 V C -0.454 175.596 176.094 -0.074 0.000 1.016 165 V CA -0.780 61.439 62.300 -0.135 0.000 0.840 165 V CB 1.519 33.259 31.823 -0.138 0.000 0.994 165 V HN 0.705 nan 8.190 nan 0.000 0.431 166 E N 3.273 123.434 120.200 -0.066 0.000 2.187 166 E HA 0.682 5.032 4.350 0.001 0.000 0.268 166 E C -1.223 175.368 176.600 -0.014 0.000 0.896 166 E CA -0.692 55.689 56.400 -0.032 0.000 0.766 166 E CB 2.498 32.171 29.700 -0.044 0.000 1.142 166 E HN 0.780 nan 8.360 nan 0.000 0.408 167 H N 0.956 119.954 119.070 -0.121 0.000 3.008 167 H HA 0.225 4.782 4.556 0.002 0.000 0.354 167 H C -0.428 174.863 175.328 -0.061 0.000 1.252 167 H CA -0.699 55.233 56.048 -0.194 0.000 1.117 167 H CB 0.721 30.406 29.762 -0.128 0.000 1.857 167 H HN 0.517 nan 8.280 nan 0.000 0.547 168 W N 1.638 122.558 121.300 -0.633 0.000 2.436 168 W HA 0.074 4.735 4.660 0.002 0.000 0.284 168 W C 1.820 178.239 176.519 -0.166 0.000 1.225 168 W CA 1.384 58.519 57.345 -0.350 0.000 1.271 168 W CB -0.929 28.305 29.460 -0.378 0.000 1.114 168 W HN 0.792 nan 8.180 nan 0.000 0.559 169 G N 0.090 108.975 108.800 0.141 0.000 2.956 169 G HA2 0.071 4.032 3.960 0.001 0.000 0.207 169 G HA3 0.071 4.032 3.960 0.001 0.000 0.207 169 G C 0.449 175.472 174.900 0.206 0.000 1.162 169 G CA -0.128 45.138 45.100 0.276 0.000 0.796 169 G HN -0.072 nan 8.290 nan 0.000 0.527 170 L N 1.363 122.689 121.223 0.171 0.000 2.282 170 L HA 0.256 4.596 4.340 0.001 0.000 0.288 170 L C 1.330 178.250 176.870 0.083 0.000 1.033 170 L CA -0.533 54.375 54.840 0.114 0.000 0.807 170 L CB 1.694 43.814 42.059 0.102 0.000 1.209 170 L HN 0.279 nan 8.230 nan 0.000 0.423 171 E N 3.665 123.902 120.200 0.061 0.000 2.033 171 E HA -0.081 4.270 4.350 0.001 0.000 0.189 171 E C -0.022 176.600 176.600 0.037 0.000 0.979 171 E CA 0.573 57.000 56.400 0.046 0.000 0.802 171 E CB 0.281 30.003 29.700 0.036 0.000 0.763 171 E HN 0.747 nan 8.360 nan 0.000 0.449 172 E N 0.821 121.040 120.200 0.031 0.000 2.383 172 E HA 0.486 4.836 4.350 0.001 0.000 0.275 172 E C -2.931 173.680 176.600 0.018 0.000 0.918 172 E CA -2.806 53.607 56.400 0.023 0.000 0.764 172 E CB 1.850 31.561 29.700 0.017 0.000 1.252 172 E HN -0.272 nan 8.360 nan 0.000 0.449 173 P HA -0.048 nan 4.420 nan 0.000 0.261 173 P C -0.603 176.694 177.300 -0.006 0.000 1.173 173 P CA -0.068 63.030 63.100 -0.003 0.000 0.760 173 P CB 0.478 32.173 31.700 -0.009 0.000 0.783 174 V N 5.501 125.405 119.914 -0.017 0.000 2.509 174 V HA 0.225 4.345 4.120 0.001 0.000 0.284 174 V C 0.471 176.548 176.094 -0.029 0.000 1.047 174 V CA -0.195 62.094 62.300 -0.017 0.000 0.952 174 V CB 0.788 32.597 31.823 -0.024 0.000 0.988 174 V HN 0.357 nan 8.190 nan 0.000 0.469 175 L N 5.145 126.365 121.223 -0.005 0.000 2.345 175 L HA 0.487 4.828 4.340 0.001 0.000 0.274 175 L C -0.294 176.601 176.870 0.043 0.000 0.999 175 L CA -0.740 54.105 54.840 0.008 0.000 0.849 175 L CB 1.512 43.594 42.059 0.037 0.000 1.220 175 L HN 0.431 nan 8.230 nan 0.000 0.422 176 K N 3.039 123.450 120.400 0.019 0.000 2.248 176 K HA 0.265 4.586 4.320 0.001 0.000 0.281 176 K C -0.316 176.378 176.600 0.156 0.000 1.054 176 K CA -0.216 56.116 56.287 0.074 0.000 0.903 176 K CB 0.246 32.760 32.500 0.023 0.000 1.077 176 K HN 0.320 nan 8.250 nan 0.000 0.474 177 H N 2.059 121.198 119.070 0.114 0.000 2.547 177 H HA 0.295 4.851 4.556 0.001 0.000 0.362 177 H C -1.020 174.483 175.328 0.292 0.000 1.181 177 H CA 0.006 56.154 56.048 0.167 0.000 1.376 177 H CB 0.786 30.607 29.762 0.099 0.000 1.488 177 H HN 0.664 nan 8.280 nan 0.000 0.583 178 W N 2.255 123.389 121.300 -0.278 0.000 3.953 178 W HA 0.277 4.937 4.660 -0.000 0.000 0.286 178 W C -1.674 174.772 176.519 -0.121 0.000 1.256 178 W CA -0.257 57.049 57.345 -0.065 0.000 1.244 178 W CB 1.093 30.549 29.460 -0.008 0.000 1.262 178 W HN 0.494 nan 8.180 nan 0.000 0.522 179 S N 3.126 118.426 115.700 -0.668 0.000 2.541 179 S HA 0.469 4.940 4.470 0.001 0.000 0.271 179 S C 0.180 174.234 174.600 -0.909 0.000 1.133 179 S CA -0.142 57.760 58.200 -0.496 0.000 0.876 179 S CB 1.917 65.044 63.200 -0.122 0.000 1.105 179 S HN 0.391 nan 8.310 nan 0.000 0.470 180 S N 1.747 117.137 115.700 -0.517 0.000 2.383 180 S HA 0.209 4.680 4.470 0.001 0.000 0.227 180 S C 1.015 175.494 174.600 -0.203 0.000 1.026 180 S CA 0.999 59.000 58.200 -0.332 0.000 0.981 180 S CB -0.414 62.805 63.200 0.032 0.000 0.818 180 S HN 0.961 nan 8.310 nan 0.000 0.472 181 A N 2.065 124.803 122.820 -0.137 0.000 2.322 181 A HA 0.351 4.671 4.320 0.001 0.000 0.269 181 A C -0.664 176.838 177.584 -0.136 0.000 1.094 181 A CA -0.734 51.254 52.037 -0.083 0.000 0.807 181 A CB 0.209 19.186 19.000 -0.039 0.000 1.047 181 A HN 0.284 nan 8.150 nan 0.000 0.487 182 D N 1.955 122.293 120.400 -0.103 0.000 2.441 182 D HA 0.240 4.881 4.640 0.001 0.000 0.243 182 D C -0.776 175.489 176.300 -0.058 0.000 1.257 182 D CA 0.393 54.328 54.000 -0.109 0.000 1.027 182 D CB -0.106 40.656 40.800 -0.064 0.000 1.084 182 D HN 0.225 nan 8.370 nan 0.000 0.514 183 L N 2.831 124.038 121.223 -0.027 0.000 2.328 183 L HA 0.083 4.424 4.340 0.001 0.000 0.280 183 L C -0.192 176.682 176.870 0.008 0.000 1.111 183 L CA -0.567 54.310 54.840 0.061 0.000 0.909 183 L CB 0.799 43.002 42.059 0.240 0.000 1.277 183 L HN 0.140 nan 8.230 nan 0.000 0.433 184 V N 6.066 125.938 119.914 -0.069 0.000 2.814 184 V HA -0.009 4.112 4.120 0.001 0.000 0.307 184 V C -0.860 175.058 176.094 -0.292 0.000 1.089 184 V CA -0.985 61.250 62.300 -0.108 0.000 1.212 184 V CB -0.142 31.642 31.823 -0.066 0.000 0.912 184 V HN 0.706 nan 8.190 nan 0.000 0.497 185 P HA -0.307 nan 4.420 nan 0.000 0.221 185 P C 0.516 177.502 177.300 -0.525 0.000 1.158 185 P CA 2.213 65.016 63.100 -0.496 0.000 0.824 185 P CB -0.376 31.210 31.700 -0.190 0.000 0.715 186 R N 0.000 120.273 120.500 -0.378 0.000 2.786 186 R HA 0.000 4.341 4.340 0.001 0.000 0.208 186 R CA 0.000 56.015 56.100 -0.142 0.000 0.921 186 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 186 R HN 0.000 nan 8.270 nan 0.000 0.535