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 2j03_1_C DATA FIRST_RESID 18 DATA SEQUENCE KVYTIDEAAR XXXXXXTAKF DETVEVHAKL GIDPRRSDQN VRGTVSLPHG DATA SEQUENCE LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDGW MDFXXXXXXX DATA SEQUENCE XVMGAVGSKL GRILGPRGLX XNPKAGTVGF NIGEIIREIK AGRIEFRNDK DATA SEQUENCE TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT FLRSVYVTTT DATA SEQUENCE MGPSVRI 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.563 176.600 -0.062 0.000 0.988 18 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 18 K CB 0.000 32.455 32.500 -0.076 0.000 1.064 19 V N 1.917 121.855 119.914 0.039 0.000 0.657 19 V HA -0.500 3.620 4.120 0.000 0.000 0.092 19 V C 1.491 177.704 176.094 0.198 0.000 1.253 19 V CA 3.134 65.524 62.300 0.150 0.000 3.207 19 V CB -2.075 29.930 31.823 0.303 0.000 0.436 19 V HN 0.918 nan 8.190 nan 0.000 0.427 20 Y N 0.915 121.217 120.300 0.005 0.000 2.740 20 Y HA 0.657 5.207 4.550 -0.000 0.000 0.257 20 Y C 0.822 176.725 175.900 0.005 0.000 1.064 20 Y CA 0.711 58.814 58.100 0.005 0.000 1.351 20 Y CB -0.389 38.075 38.460 0.006 0.000 1.439 20 Y HN 0.767 nan 8.280 nan 0.000 0.488 21 T N -1.333 112.653 114.554 -0.947 0.000 2.769 21 T HA 0.575 4.925 4.350 0.000 0.000 0.306 21 T C -1.395 172.828 174.700 -0.795 0.000 1.400 21 T CA -0.714 61.018 62.100 -0.614 0.000 1.007 21 T CB 1.954 70.648 68.868 -0.289 0.000 1.392 21 T HN 0.180 nan 8.240 nan 0.000 0.500 22 I N 2.394 122.739 120.570 -0.375 0.000 2.926 22 I HA 0.242 4.412 4.170 0.000 0.000 0.295 22 I C 0.618 176.656 176.117 -0.132 0.000 1.463 22 I CA -0.538 60.613 61.300 -0.249 0.000 0.892 22 I CB 0.342 38.239 38.000 -0.172 0.000 1.874 22 I HN 0.799 nan 8.210 nan 0.000 0.620 23 D N 1.812 122.151 120.400 -0.102 0.000 2.172 23 D HA -0.272 4.368 4.640 0.000 0.000 0.196 23 D C 1.501 177.782 176.300 -0.032 0.000 0.999 23 D CA 1.619 55.592 54.000 -0.046 0.000 0.856 23 D CB 0.475 41.274 40.800 -0.001 0.000 0.934 23 D HN 0.573 nan 8.370 nan 0.000 0.453 24 E N 0.527 120.713 120.200 -0.023 0.000 2.347 24 E HA -0.051 4.299 4.350 0.000 0.000 0.196 24 E C 1.996 178.584 176.600 -0.021 0.000 1.008 24 E CA 0.489 56.882 56.400 -0.011 0.000 0.852 24 E CB 0.044 29.745 29.700 0.002 0.000 0.783 24 E HN 0.186 nan 8.360 nan 0.000 0.505 25 A N 1.054 123.852 122.820 -0.038 0.000 2.084 25 A HA -0.076 4.244 4.320 0.000 0.000 0.221 25 A C 1.796 179.362 177.584 -0.031 0.000 1.161 25 A CA 1.202 53.217 52.037 -0.038 0.000 0.653 25 A CB -0.504 18.464 19.000 -0.054 0.000 0.802 25 A HN 0.294 nan 8.150 nan 0.000 0.457 26 A N 0.845 123.646 122.820 -0.032 0.000 3.046 26 A HA 0.393 4.713 4.320 0.000 0.000 0.259 26 A C 0.812 178.387 177.584 -0.014 0.000 1.843 26 A CA -0.063 51.956 52.037 -0.029 0.000 1.451 26 A CB -0.850 18.128 19.000 -0.037 0.000 1.025 26 A HN 0.712 nan 8.150 nan 0.000 0.625 35 A N 2.209 125.040 122.820 0.019 0.000 3.854 35 A HA 0.416 4.736 4.320 0.000 0.000 0.202 35 A C -0.921 176.685 177.584 0.037 0.000 1.591 35 A CA 0.802 52.853 52.037 0.024 0.000 1.092 35 A CB -1.385 17.627 19.000 0.020 0.000 0.786 35 A HN 1.135 nan 8.150 nan 0.000 0.373 36 K N -0.822 119.612 120.400 0.057 0.000 1.761 36 K HA 0.745 5.065 4.320 0.000 0.000 0.275 36 K C -0.452 176.251 176.600 0.172 0.000 0.950 36 K CA -0.187 56.152 56.287 0.087 0.000 0.951 36 K CB 0.001 32.548 32.500 0.079 0.000 2.864 36 K HN 0.801 nan 8.250 nan 0.000 1.032 37 F N 3.178 123.120 119.950 -0.013 0.000 2.490 37 F HA 0.095 4.622 4.527 0.000 0.000 0.357 37 F C -0.242 175.546 175.800 -0.020 0.000 1.166 37 F CA -0.465 57.526 58.000 -0.016 0.000 1.116 37 F CB 0.377 39.368 39.000 -0.015 0.000 1.171 37 F HN 0.296 nan 8.300 nan 0.000 0.576 38 D N 6.734 127.195 120.400 0.103 0.000 2.541 38 D HA -0.032 4.608 4.640 0.000 0.000 0.231 38 D C 0.678 176.792 176.300 -0.309 0.000 1.163 38 D CA 0.502 54.449 54.000 -0.088 0.000 1.077 38 D CB 0.427 41.214 40.800 -0.021 0.000 1.110 38 D HN 0.723 nan 8.370 nan 0.000 0.499 39 E N -0.353 119.598 120.200 -0.414 0.000 2.472 39 E HA -0.048 4.302 4.350 0.000 0.000 0.196 39 E C 0.967 177.423 176.600 -0.240 0.000 1.033 39 E CA 0.091 56.222 56.400 -0.448 0.000 0.886 39 E CB 0.439 29.847 29.700 -0.485 0.000 0.944 39 E HN 0.060 nan 8.360 nan 0.000 0.492 40 T N 2.058 116.506 114.554 -0.176 0.000 4.647 40 T HA 0.160 4.510 4.350 0.000 0.000 0.224 40 T C -0.270 174.351 174.700 -0.130 0.000 0.928 40 T CA -0.400 61.626 62.100 -0.123 0.000 0.969 40 T CB -0.934 67.883 68.868 -0.085 0.000 1.425 40 T HN -0.125 nan 8.240 nan 0.000 1.045 41 V N 1.600 121.428 119.914 -0.144 0.000 2.715 41 V HA 0.766 4.886 4.120 0.000 0.000 0.310 41 V C -0.203 175.802 176.094 -0.149 0.000 1.054 41 V CA -1.135 61.079 62.300 -0.143 0.000 0.928 41 V CB 2.051 33.795 31.823 -0.131 0.000 1.007 41 V HN 0.568 nan 8.190 nan 0.000 0.437 42 E N 1.190 121.278 120.200 -0.187 0.000 2.456 42 E HA 0.653 5.003 4.350 0.000 0.000 0.278 42 E C -1.900 174.607 176.600 -0.155 0.000 1.034 42 E CA -0.920 55.366 56.400 -0.190 0.000 0.846 42 E CB 2.708 32.209 29.700 -0.332 0.000 1.460 42 E HN 0.433 nan 8.360 nan 0.000 0.463 43 V N 1.511 121.395 119.914 -0.050 0.000 2.304 43 V HA 0.236 4.356 4.120 0.000 0.000 0.278 43 V C -0.295 175.906 176.094 0.178 0.000 1.018 43 V CA -0.308 62.009 62.300 0.028 0.000 0.814 43 V CB 0.628 32.474 31.823 0.039 0.000 1.021 43 V HN 0.685 nan 8.190 nan 0.000 0.440 44 H N 2.553 121.617 119.070 -0.011 0.000 2.528 44 H HA 0.438 4.994 4.556 0.000 0.000 0.282 44 H C 1.213 176.536 175.328 -0.007 0.000 1.097 44 H CA -0.180 55.863 56.048 -0.009 0.000 1.121 44 H CB 0.981 30.736 29.762 -0.012 0.000 1.590 44 H HN 0.734 nan 8.280 nan 0.000 0.553 45 A N 1.813 124.694 122.820 0.102 0.000 2.540 45 A HA 0.007 4.327 4.320 0.000 0.000 0.239 45 A C 0.782 178.384 177.584 0.030 0.000 1.061 45 A CA -0.050 52.019 52.037 0.052 0.000 0.758 45 A CB 0.425 19.447 19.000 0.037 0.000 0.991 45 A HN 0.228 nan 8.150 nan 0.000 0.502 46 K N 0.054 120.464 120.400 0.016 0.000 2.293 46 K HA 0.345 4.665 4.320 0.000 0.000 0.248 46 K C 0.577 177.178 176.600 0.001 0.000 1.094 46 K CA 0.585 56.873 56.287 0.001 0.000 0.824 46 K CB -0.242 32.258 32.500 -0.001 0.000 1.106 46 K HN 0.840 nan 8.250 nan 0.000 0.514 47 L N -5.087 116.134 121.223 -0.004 0.000 2.619 47 L HA 0.762 5.102 4.340 0.000 0.000 0.239 47 L C -0.249 176.619 176.870 -0.003 0.000 1.118 47 L CA -1.136 53.703 54.840 -0.002 0.000 1.146 47 L CB 1.312 43.368 42.059 -0.005 0.000 1.596 47 L HN 0.543 nan 8.230 nan 0.000 0.408 48 G N 0.188 108.986 108.800 -0.003 0.000 2.766 48 G HA2 0.608 4.568 3.960 0.000 0.000 0.297 48 G HA3 0.608 4.568 3.960 0.000 0.000 0.297 48 G C -1.030 173.868 174.900 -0.004 0.000 1.431 48 G CA -0.625 44.473 45.100 -0.003 0.000 1.042 48 G HN 0.449 nan 8.290 nan 0.000 0.542 49 I N 0.735 121.303 120.570 -0.004 0.000 3.584 49 I HA 0.018 4.188 4.170 0.000 0.000 0.260 49 I C 0.353 176.468 176.117 -0.003 0.000 1.324 49 I CA 0.005 61.302 61.300 -0.005 0.000 1.251 49 I CB 0.382 38.379 38.000 -0.005 0.000 1.388 49 I HN 0.359 nan 8.210 nan 0.000 0.665 50 D N 2.931 123.329 120.400 -0.003 0.000 2.325 50 D HA 0.220 4.860 4.640 0.000 0.000 0.251 50 D C -2.259 174.040 176.300 -0.001 0.000 1.196 50 D CA -1.079 52.920 54.000 -0.002 0.000 0.866 50 D CB 0.272 41.071 40.800 -0.002 0.000 1.101 50 D HN 0.200 nan 8.370 nan 0.000 0.476 51 P HA 0.114 nan 4.420 nan 0.000 0.270 51 P C 0.361 177.661 177.300 -0.000 0.000 1.242 51 P CA -0.005 63.095 63.100 -0.001 0.000 0.768 51 P CB 0.723 32.423 31.700 -0.000 0.000 0.820 52 R N 1.798 122.298 120.500 -0.001 0.000 4.063 52 R HA -0.231 4.109 4.340 0.000 0.000 0.274 52 R C -0.168 176.132 176.300 -0.001 0.000 0.242 52 R CA 0.718 56.817 56.100 -0.001 0.000 0.950 52 R CB -1.246 29.054 30.300 -0.000 0.000 1.029 52 R HN 0.451 nan 8.270 nan 0.000 0.546 53 R N 1.864 122.363 120.500 -0.001 0.000 2.346 53 R HA 0.406 4.746 4.340 0.000 0.000 0.309 53 R C -0.675 175.625 176.300 -0.000 0.000 1.119 53 R CA 0.151 56.251 56.100 -0.001 0.000 1.112 53 R CB 1.463 31.762 30.300 -0.000 0.000 1.132 53 R HN 0.583 nan 8.270 nan 0.000 0.538 54 S N 0.590 116.289 115.700 -0.001 0.000 2.755 54 S HA 0.541 5.011 4.470 0.000 0.000 0.286 54 S C -1.224 173.376 174.600 -0.001 0.000 1.207 54 S CA -0.887 57.312 58.200 -0.001 0.000 0.892 54 S CB 2.060 65.260 63.200 -0.000 0.000 1.240 54 S HN 0.456 nan 8.310 nan 0.000 0.525 55 D N -0.432 119.968 120.400 -0.001 0.000 4.461 55 D HA 0.295 4.935 4.640 0.000 0.000 0.353 55 D C -1.082 175.217 176.300 -0.001 0.000 1.668 55 D CA -0.418 53.581 54.000 -0.001 0.000 0.985 55 D CB 0.053 40.852 40.800 -0.001 0.000 1.496 55 D HN 0.656 nan 8.370 nan 0.000 0.647 56 Q N -0.875 118.924 119.800 -0.001 0.000 3.022 56 Q HA 0.623 4.963 4.340 0.000 0.000 0.313 56 Q C -1.102 174.898 176.000 0.001 0.000 1.018 56 Q CA -0.905 54.898 55.803 0.000 0.000 0.799 56 Q CB 2.304 31.041 28.738 -0.001 0.000 1.498 56 Q HN 0.493 nan 8.270 nan 0.000 0.494 57 N N -0.070 118.632 118.700 0.002 0.000 7.125 57 N HA 0.017 4.757 4.740 0.000 0.000 0.098 57 N C -1.863 173.650 175.510 0.005 0.000 0.914 57 N CA -0.011 53.041 53.050 0.003 0.000 1.248 57 N CB 0.859 39.348 38.487 0.003 0.000 1.306 57 N HN 0.377 nan 8.380 nan 0.000 1.287 58 V N 2.635 122.553 119.914 0.006 0.000 2.530 58 V HA 0.535 4.655 4.120 0.000 0.000 0.282 58 V C 1.048 177.147 176.094 0.008 0.000 1.048 58 V CA -0.699 61.606 62.300 0.008 0.000 0.997 58 V CB 0.558 32.386 31.823 0.009 0.000 0.987 58 V HN 0.418 nan 8.190 nan 0.000 0.477 59 R N 3.486 123.990 120.500 0.008 0.000 2.473 59 R HA 0.134 4.474 4.340 0.000 0.000 0.315 59 R C 0.946 177.251 176.300 0.008 0.000 0.972 59 R CA 0.515 56.619 56.100 0.008 0.000 1.047 59 R CB -0.171 30.134 30.300 0.008 0.000 0.932 59 R HN 1.089 nan 8.270 nan 0.000 0.411 60 G N 2.688 111.493 108.800 0.008 0.000 2.150 60 G HA2 -0.008 3.952 3.960 0.000 0.000 0.250 60 G HA3 -0.008 3.952 3.960 0.000 0.000 0.250 60 G C 0.373 175.279 174.900 0.009 0.000 1.179 60 G CA 0.556 45.660 45.100 0.008 0.000 0.934 60 G HN 0.860 nan 8.290 nan 0.000 0.453 61 T N -2.202 112.358 114.554 0.011 0.000 3.580 61 T HA -0.250 4.100 4.350 0.000 0.000 0.402 61 T C 0.293 175.000 174.700 0.013 0.000 0.765 61 T CA 0.107 62.215 62.100 0.012 0.000 2.064 61 T CB -2.361 66.514 68.868 0.012 0.000 1.724 61 T HN 1.288 nan 8.240 nan 0.000 0.719 62 V N 3.076 122.998 119.914 0.014 0.000 2.519 62 V HA 0.073 4.193 4.120 0.000 0.000 0.258 62 V C 2.363 178.466 176.094 0.015 0.000 0.989 62 V CA 0.702 63.010 62.300 0.014 0.000 1.170 62 V CB -1.508 30.325 31.823 0.016 0.000 1.066 62 V HN 1.262 nan 8.190 nan 0.000 0.469 63 S N 4.451 120.157 115.700 0.011 0.000 2.206 63 S HA -0.344 4.126 4.470 0.000 0.000 0.454 63 S C 0.850 175.458 174.600 0.014 0.000 1.033 63 S CA 1.336 59.541 58.200 0.009 0.000 2.646 63 S CB -0.712 62.489 63.200 0.003 0.000 1.946 63 S HN 1.331 nan 8.310 nan 0.000 0.522 64 L N 0.737 121.968 121.223 0.012 0.000 1.216 64 L HA -0.058 4.282 4.340 0.000 0.000 0.393 64 L C -1.877 174.989 176.870 -0.008 0.000 1.003 64 L CA 0.711 55.563 54.840 0.021 0.000 1.226 64 L CB -0.826 41.264 42.059 0.051 0.000 0.676 64 L HN 0.554 nan 8.230 nan 0.000 0.362 65 P HA 0.037 nan 4.420 nan 0.000 0.258 65 P C 0.194 177.304 177.300 -0.316 0.000 1.319 65 P CA 0.762 63.756 63.100 -0.177 0.000 0.785 65 P CB 0.097 31.665 31.700 -0.220 0.000 1.252 66 H N -1.691 117.384 119.070 0.009 0.000 2.869 66 H HA 0.520 5.076 4.556 -0.000 0.000 0.342 66 H C 1.042 176.377 175.328 0.010 0.000 1.250 66 H CA -0.203 55.851 56.048 0.010 0.000 1.217 66 H CB 1.735 31.502 29.762 0.008 0.000 1.917 66 H HN -0.079 nan 8.280 nan 0.000 0.586 67 G N -0.790 108.123 108.800 0.188 0.000 2.695 67 G HA2 0.172 4.132 3.960 0.000 0.000 0.205 67 G HA3 0.172 4.132 3.960 0.000 0.000 0.205 67 G C 0.609 175.550 174.900 0.069 0.000 1.068 67 G CA 0.211 45.370 45.100 0.097 0.000 0.842 67 G HN 0.572 nan 8.290 nan 0.000 0.628 68 L N -0.795 120.461 121.223 0.056 0.000 5.198 68 L HA -0.239 4.101 4.340 0.000 0.000 0.414 68 L C 1.660 178.551 176.870 0.034 0.000 0.922 68 L CA 0.756 55.599 54.840 0.006 0.000 1.585 68 L CB -1.517 40.538 42.059 -0.007 0.000 1.671 68 L HN 0.998 nan 8.230 nan 0.000 0.621 69 G N 0.414 109.244 108.800 0.050 0.000 2.295 69 G HA2 -0.273 3.687 3.960 0.000 0.000 0.287 69 G HA3 -0.273 3.687 3.960 0.000 0.000 0.287 69 G C 0.077 175.010 174.900 0.055 0.000 1.055 69 G CA 0.712 45.846 45.100 0.057 0.000 0.922 69 G HN 0.244 nan 8.290 nan 0.000 0.503 70 K N -0.391 120.034 120.400 0.042 0.000 2.138 70 K HA 0.442 4.762 4.320 0.000 0.000 0.263 70 K C 0.323 176.945 176.600 0.036 0.000 0.965 70 K CA -0.974 55.336 56.287 0.038 0.000 0.868 70 K CB 1.718 34.234 32.500 0.026 0.000 1.083 70 K HN 0.227 nan 8.250 nan 0.000 0.443 71 Q N 2.324 122.147 119.800 0.038 0.000 3.041 71 Q HA 0.129 4.469 4.340 0.000 0.000 0.372 71 Q C -0.769 175.254 176.000 0.038 0.000 1.241 71 Q CA -0.265 55.560 55.803 0.037 0.000 1.010 71 Q CB -0.402 28.360 28.738 0.041 0.000 1.467 71 Q HN 0.356 nan 8.270 nan 0.000 0.462 72 V N 2.159 122.093 119.914 0.033 0.000 2.790 72 V HA -0.164 3.956 4.120 0.000 0.000 0.304 72 V C 0.906 177.023 176.094 0.038 0.000 1.142 72 V CA 0.889 63.208 62.300 0.031 0.000 1.282 72 V CB 0.175 32.014 31.823 0.026 0.000 0.877 72 V HN 0.533 nan 8.190 nan 0.000 0.504 73 R N 3.169 123.693 120.500 0.040 0.000 4.518 73 R HA 0.234 4.574 4.340 0.000 0.000 0.243 73 R C -0.542 175.786 176.300 0.047 0.000 1.720 73 R CA -0.384 55.748 56.100 0.053 0.000 1.526 73 R CB 0.034 30.363 30.300 0.048 0.000 1.425 73 R HN 0.580 nan 8.270 nan 0.000 0.787 74 V N 2.822 122.761 119.914 0.041 0.000 2.509 74 V HA -0.058 4.062 4.120 0.000 0.000 0.297 74 V C 0.672 176.789 176.094 0.039 0.000 1.014 74 V CA 0.364 62.684 62.300 0.034 0.000 1.127 74 V CB 0.322 32.161 31.823 0.026 0.000 0.925 74 V HN 0.490 nan 8.190 nan 0.000 0.480 75 L N 5.635 126.878 121.223 0.034 0.000 2.312 75 L HA 0.759 5.099 4.340 0.000 0.000 0.281 75 L C 0.330 177.216 176.870 0.028 0.000 1.070 75 L CA -0.336 54.526 54.840 0.036 0.000 0.805 75 L CB 1.177 43.254 42.059 0.030 0.000 1.174 75 L HN 0.720 nan 8.230 nan 0.000 0.434 76 A N 6.299 129.137 122.820 0.029 0.000 2.285 76 A HA 0.321 4.641 4.320 0.000 0.000 0.310 76 A C 0.105 177.701 177.584 0.020 0.000 1.266 76 A CA -0.573 51.477 52.037 0.021 0.000 0.832 76 A CB 0.745 19.755 19.000 0.018 0.000 1.163 76 A HN 0.793 nan 8.150 nan 0.000 0.499 77 I N 3.431 124.010 120.570 0.016 0.000 2.872 77 I HA 0.145 4.315 4.170 0.000 0.000 0.278 77 I C 0.826 176.950 176.117 0.012 0.000 1.005 77 I CA 0.415 61.723 61.300 0.014 0.000 2.196 77 I CB -1.103 36.904 38.000 0.011 0.000 1.438 77 I HN 0.709 nan 8.210 nan 0.000 0.935 78 A N 4.984 127.812 122.820 0.014 0.000 2.918 78 A HA 0.441 4.761 4.320 0.000 0.000 0.217 78 A C 0.680 178.271 177.584 0.011 0.000 1.936 78 A CA 0.077 52.120 52.037 0.011 0.000 0.878 78 A CB 0.641 19.647 19.000 0.011 0.000 1.828 78 A HN 0.548 nan 8.150 nan 0.000 0.716 79 K N -3.328 117.079 120.400 0.010 0.000 1.725 79 K HA 0.446 4.766 4.320 0.000 0.000 0.292 79 K C 0.939 177.546 176.600 0.011 0.000 0.876 79 K CA -0.040 56.252 56.287 0.010 0.000 0.564 79 K CB 0.142 32.647 32.500 0.007 0.000 3.053 79 K HN 0.543 nan 8.250 nan 0.000 1.082 80 G N 0.539 109.344 108.800 0.009 0.000 3.126 80 G HA2 0.023 3.983 3.960 0.000 0.000 0.224 80 G HA3 0.023 3.983 3.960 0.000 0.000 0.224 80 G C 0.526 175.429 174.900 0.006 0.000 1.142 80 G CA 0.090 45.195 45.100 0.009 0.000 0.759 80 G HN 0.412 nan 8.290 nan 0.000 0.550 81 E N 0.286 120.489 120.200 0.005 0.000 2.201 81 E HA 0.072 4.422 4.350 0.000 0.000 0.193 81 E C 0.697 177.297 176.600 0.001 0.000 0.957 81 E CA 0.235 56.636 56.400 0.002 0.000 0.858 81 E CB 0.226 29.927 29.700 0.002 0.000 0.816 81 E HN 0.015 nan 8.360 nan 0.000 0.475 82 K N 1.770 122.171 120.400 0.001 0.000 3.006 82 K HA 0.176 4.496 4.320 0.000 0.000 0.262 82 K C -0.202 176.396 176.600 -0.003 0.000 1.289 82 K CA 0.121 56.407 56.287 -0.001 0.000 1.245 82 K CB 0.297 32.798 32.500 0.001 0.000 1.614 82 K HN 0.120 nan 8.250 nan 0.000 0.322 83 I N 1.222 121.789 120.570 -0.006 0.000 3.064 83 I HA 0.181 4.351 4.170 0.000 0.000 0.340 83 I C 0.484 176.588 176.117 -0.023 0.000 1.405 83 I CA 0.033 61.327 61.300 -0.011 0.000 0.912 83 I CB -0.043 37.956 38.000 -0.002 0.000 1.993 83 I HN 0.187 nan 8.210 nan 0.000 0.547 84 K N 0.311 120.695 120.400 -0.027 0.000 2.826 84 K HA 0.197 4.517 4.320 0.000 0.000 0.187 84 K C 1.088 177.668 176.600 -0.034 0.000 1.662 84 K CA 0.012 56.280 56.287 -0.032 0.000 1.307 84 K CB 1.087 33.574 32.500 -0.021 0.000 1.792 84 K HN 0.077 nan 8.250 nan 0.000 0.618 85 E N 0.969 121.154 120.200 -0.026 0.000 2.330 85 E HA 0.181 4.531 4.350 0.000 0.000 0.200 85 E C 1.706 178.292 176.600 -0.023 0.000 0.922 85 E CA 0.496 56.882 56.400 -0.023 0.000 0.935 85 E CB 0.476 30.167 29.700 -0.015 0.000 0.917 85 E HN 0.231 nan 8.360 nan 0.000 0.491 86 A N 1.552 124.360 122.820 -0.020 0.000 2.131 86 A HA -0.227 4.093 4.320 0.000 0.000 0.220 86 A C 1.741 179.310 177.584 -0.024 0.000 1.158 86 A CA 1.402 53.431 52.037 -0.014 0.000 0.665 86 A CB -0.318 18.679 19.000 -0.005 0.000 0.795 86 A HN 0.167 nan 8.150 nan 0.000 0.460 87 E N -0.570 119.601 120.200 -0.048 0.000 2.216 87 E HA -0.005 4.345 4.350 0.000 0.000 0.192 87 E C 0.318 176.877 176.600 -0.068 0.000 0.973 87 E CA 0.387 56.737 56.400 -0.083 0.000 0.851 87 E CB 0.125 29.735 29.700 -0.150 0.000 0.804 87 E HN 0.666 nan 8.360 nan 0.000 0.477 88 E N 0.163 120.332 120.200 -0.051 0.000 2.464 88 E HA 0.302 4.652 4.350 0.000 0.000 0.260 88 E C -0.118 176.469 176.600 -0.022 0.000 1.318 88 E CA -0.239 56.139 56.400 -0.037 0.000 1.571 88 E CB 1.116 30.795 29.700 -0.036 0.000 1.525 88 E HN 0.131 nan 8.360 nan 0.000 0.449 89 A N 0.047 122.857 122.820 -0.017 0.000 2.606 89 A HA 0.485 4.805 4.320 0.000 0.000 0.230 89 A C 1.253 178.836 177.584 -0.002 0.000 1.279 89 A CA 0.260 52.292 52.037 -0.008 0.000 1.010 89 A CB 0.721 19.718 19.000 -0.006 0.000 1.271 89 A HN 0.417 nan 8.150 nan 0.000 0.584 90 G N -1.573 107.226 108.800 -0.002 0.000 2.234 90 G HA2 0.386 4.346 3.960 0.000 0.000 0.153 90 G HA3 0.386 4.346 3.960 0.000 0.000 0.153 90 G C 0.186 175.093 174.900 0.011 0.000 1.013 90 G CA 0.097 45.200 45.100 0.006 0.000 0.712 90 G HN 1.518 nan 8.290 nan 0.000 0.491 91 A N 0.530 123.353 122.820 0.006 0.000 2.320 91 A HA 0.704 5.024 4.320 0.000 0.000 0.334 91 A C 1.179 178.773 177.584 0.017 0.000 1.147 91 A CA 0.504 52.553 52.037 0.019 0.000 0.820 91 A CB 0.916 19.927 19.000 0.019 0.000 1.218 91 A HN 0.313 nan 8.150 nan 0.000 0.482 92 D N -0.078 120.362 120.400 0.066 0.000 2.110 92 D HA -0.018 4.622 4.640 0.000 0.000 0.202 92 D C -0.224 176.135 176.300 0.098 0.000 0.975 92 D CA 1.482 55.553 54.000 0.119 0.000 0.839 92 D CB -0.107 40.815 40.800 0.204 0.000 0.996 92 D HN 0.469 nan 8.370 nan 0.000 0.464 93 Y N -1.216 119.087 120.300 0.006 0.000 2.588 93 Y HA 0.516 5.066 4.550 0.000 0.000 0.343 93 Y C -0.621 175.282 175.900 0.005 0.000 1.065 93 Y CA -1.065 57.038 58.100 0.005 0.000 1.038 93 Y CB 2.708 41.171 38.460 0.005 0.000 1.297 93 Y HN -0.244 nan 8.280 nan 0.000 0.467 94 V N 1.334 121.334 119.914 0.143 0.000 2.851 94 V HA 0.806 4.926 4.120 0.000 0.000 0.307 94 V C -0.191 175.953 176.094 0.083 0.000 1.129 94 V CA -0.718 61.633 62.300 0.085 0.000 0.932 94 V CB 1.943 33.787 31.823 0.034 0.000 1.024 94 V HN 0.926 nan 8.190 nan 0.000 0.426 95 G N 1.448 110.287 108.800 0.065 0.000 2.597 95 G HA2 0.784 4.744 3.960 0.000 0.000 0.317 95 G HA3 0.784 4.744 3.960 0.000 0.000 0.317 95 G C 0.106 175.026 174.900 0.033 0.000 1.230 95 G CA 0.064 45.196 45.100 0.052 0.000 0.996 95 G HN 1.041 nan 8.290 nan 0.000 0.490 96 G N -1.428 107.388 108.800 0.027 0.000 3.414 96 G HA2 0.417 4.377 3.960 0.000 0.000 0.189 96 G HA3 0.417 4.377 3.960 0.000 0.000 0.189 96 G C 0.257 175.166 174.900 0.016 0.000 1.329 96 G CA -0.162 44.949 45.100 0.019 0.000 0.851 96 G HN 0.495 nan 8.290 nan 0.000 0.671 97 E N 0.220 120.428 120.200 0.013 0.000 2.476 97 E HA 0.102 4.452 4.350 0.000 0.000 0.196 97 E C 0.565 177.171 176.600 0.010 0.000 1.029 97 E CA 0.013 56.420 56.400 0.011 0.000 0.896 97 E CB 0.709 30.414 29.700 0.009 0.000 1.012 97 E HN 0.473 nan 8.360 nan 0.000 0.475 98 E N 0.504 120.712 120.200 0.012 0.000 2.394 98 E HA 0.138 4.488 4.350 0.000 0.000 0.191 98 E C 0.759 177.366 176.600 0.011 0.000 1.044 98 E CA 0.115 56.522 56.400 0.011 0.000 0.939 98 E CB 0.386 30.093 29.700 0.012 0.000 1.089 98 E HN 0.262 nan 8.360 nan 0.000 0.456 99 I N -0.291 120.286 120.570 0.011 0.000 4.620 99 I HA 0.019 4.189 4.170 0.000 0.000 0.347 99 I C 1.199 177.321 176.117 0.008 0.000 1.302 99 I CA -0.111 61.195 61.300 0.010 0.000 1.277 99 I CB 0.496 38.504 38.000 0.013 0.000 1.566 99 I HN 0.072 nan 8.210 nan 0.000 0.547 100 I N 1.066 121.641 120.570 0.008 0.000 2.072 100 I HA -0.218 3.952 4.170 0.000 0.000 0.235 100 I C 1.796 177.916 176.117 0.005 0.000 1.058 100 I CA 1.930 63.233 61.300 0.006 0.000 1.320 100 I CB -0.772 37.232 38.000 0.006 0.000 1.047 100 I HN 0.341 nan 8.210 nan 0.000 0.397 101 Q N 0.066 119.869 119.800 0.004 0.000 2.201 101 Q HA 0.113 4.453 4.340 0.000 0.000 0.236 101 Q C 1.496 177.498 176.000 0.003 0.000 0.857 101 Q CA 0.004 55.809 55.803 0.003 0.000 1.025 101 Q CB 0.441 29.180 28.738 0.003 0.000 1.124 101 Q HN 0.494 nan 8.270 nan 0.000 0.473 102 K N -0.609 119.793 120.400 0.003 0.000 2.262 102 K HA 0.204 4.524 4.320 0.000 0.000 0.200 102 K C 1.204 177.805 176.600 0.001 0.000 1.058 102 K CA 0.903 57.192 56.287 0.003 0.000 0.974 102 K CB -0.415 32.088 32.500 0.004 0.000 0.910 102 K HN 0.208 nan 8.250 nan 0.000 0.484 103 I N 1.484 122.055 120.570 0.001 0.000 3.832 103 I HA 0.702 4.872 4.170 0.000 0.000 0.324 103 I C 1.705 177.822 176.117 -0.000 0.000 1.447 103 I CA 0.615 61.915 61.300 -0.001 0.000 1.242 103 I CB -0.759 37.240 38.000 -0.001 0.000 1.212 103 I HN 0.481 nan 8.210 nan 0.000 0.415 104 L N -1.338 119.885 121.223 0.000 0.000 2.701 104 L HA 0.557 4.897 4.340 0.000 0.000 0.238 104 L C 1.474 178.344 176.870 -0.000 0.000 1.106 104 L CA 1.172 56.012 54.840 0.000 0.000 0.898 104 L CB -1.146 40.913 42.059 0.001 0.000 1.188 104 L HN 0.710 nan 8.230 nan 0.000 0.508 105 D N 0.155 120.555 120.400 -0.001 0.000 3.072 105 D HA 0.524 5.164 4.640 0.000 0.000 0.250 105 D C 0.697 176.996 176.300 -0.002 0.000 1.304 105 D CA 0.502 54.502 54.000 -0.001 0.000 0.861 105 D CB -0.026 40.774 40.800 -0.001 0.000 1.062 105 D HN 1.235 nan 8.370 nan 0.000 0.481 106 G N -2.523 106.276 108.800 -0.002 0.000 2.633 106 G HA2 0.384 4.344 3.960 0.000 0.000 0.299 106 G HA3 0.384 4.344 3.960 0.000 0.000 0.299 106 G C 0.062 174.961 174.900 -0.003 0.000 1.501 106 G CA 0.202 45.300 45.100 -0.003 0.000 0.887 106 G HN 0.771 nan 8.290 nan 0.000 0.561 107 W N 0.080 121.378 121.300 -0.003 0.000 3.388 107 W HA 0.546 5.206 4.660 0.000 0.000 0.324 107 W C 1.298 177.814 176.519 -0.004 0.000 1.250 107 W CA 1.090 58.433 57.345 -0.003 0.000 1.809 107 W CB -0.301 29.158 29.460 -0.003 0.000 1.083 107 W HN 1.357 nan 8.180 nan 0.000 0.685 108 M N -0.921 118.676 119.600 -0.005 0.000 2.231 108 M HA 0.321 4.801 4.480 0.000 0.000 0.347 108 M C 1.279 177.574 176.300 -0.008 0.000 0.901 108 M CA 1.462 56.758 55.300 -0.007 0.000 1.064 108 M CB -0.992 31.604 32.600 -0.007 0.000 1.861 108 M HN 0.465 nan 8.290 nan 0.000 0.638 109 D N -0.695 119.700 120.400 -0.007 0.000 2.289 109 D HA 0.505 5.145 4.640 0.000 0.000 0.207 109 D C 0.707 177.002 176.300 -0.008 0.000 0.966 109 D CA 1.649 55.644 54.000 -0.008 0.000 0.868 109 D CB -0.424 40.373 40.800 -0.006 0.000 0.943 109 D HN 1.330 nan 8.370 nan 0.000 0.514 120 M N 0.342 119.951 119.600 0.015 0.000 2.355 120 M HA 0.897 5.377 4.480 0.000 0.000 0.232 120 M C -0.219 176.088 176.300 0.012 0.000 0.988 120 M CA 0.297 55.605 55.300 0.014 0.000 0.931 120 M CB 0.769 33.375 32.600 0.011 0.000 2.294 120 M HN 2.706 nan 8.290 nan 0.000 0.459 121 G N 1.074 109.881 108.800 0.013 0.000 2.606 121 G HA2 1.131 5.091 3.960 0.000 0.000 0.262 121 G HA3 1.131 5.091 3.960 0.000 0.000 0.262 121 G C 0.121 175.027 174.900 0.010 0.000 1.394 121 G CA -0.179 44.927 45.100 0.011 0.000 1.044 121 G HN 2.581 nan 8.290 nan 0.000 0.553 122 A N -2.840 119.985 122.820 0.008 0.000 2.594 122 A HA 0.705 5.025 4.320 0.000 0.000 0.296 122 A C -0.321 177.267 177.584 0.007 0.000 1.061 122 A CA -0.013 52.028 52.037 0.007 0.000 0.689 122 A CB 0.696 19.700 19.000 0.006 0.000 1.280 122 A HN 2.199 nan 8.150 nan 0.000 0.406 123 V N 1.750 121.667 119.914 0.006 0.000 2.441 123 V HA 0.432 4.552 4.120 0.000 0.000 0.279 123 V C 1.121 177.218 176.094 0.005 0.000 0.990 123 V CA 1.055 63.358 62.300 0.006 0.000 1.116 123 V CB -0.636 31.190 31.823 0.005 0.000 0.977 123 V HN 1.630 nan 8.190 nan 0.000 0.470 124 G N 3.743 112.546 108.800 0.005 0.000 2.794 124 G HA2 0.609 4.569 3.960 0.000 0.000 0.249 124 G HA3 0.609 4.569 3.960 0.000 0.000 0.249 124 G C 0.680 175.582 174.900 0.003 0.000 1.236 124 G CA 0.914 46.016 45.100 0.004 0.000 0.880 124 G HN 2.825 nan 8.290 nan 0.000 0.586 125 S N -1.986 113.716 115.700 0.003 0.000 3.830 125 S HA 0.326 4.796 4.470 0.000 0.000 0.635 125 S C 1.499 176.100 174.600 0.003 0.000 2.022 125 S CA 1.681 59.883 58.200 0.003 0.000 2.279 125 S CB -1.442 61.759 63.200 0.003 0.000 0.329 125 S HN 2.061 nan 8.310 nan 0.000 1.707 126 K N -0.375 120.026 120.400 0.002 0.000 2.404 126 K HA 0.816 5.136 4.320 0.000 0.000 0.194 126 K C 1.623 178.225 176.600 0.002 0.000 1.023 126 K CA 1.656 57.945 56.287 0.002 0.000 1.094 126 K CB -1.343 31.158 32.500 0.002 0.000 0.841 126 K HN 2.332 nan 8.250 nan 0.000 0.523 127 L N 1.048 122.273 121.223 0.003 0.000 2.601 127 L HA 0.560 4.900 4.340 0.000 0.000 0.277 127 L C 1.123 177.995 176.870 0.003 0.000 1.219 127 L CA 0.127 54.969 54.840 0.003 0.000 0.915 127 L CB -0.633 41.428 42.059 0.003 0.000 1.160 127 L HN 0.508 nan 8.230 nan 0.000 0.494 128 G N 2.272 111.073 108.800 0.003 0.000 2.985 128 G HA2 0.459 4.419 3.960 0.000 0.000 0.282 128 G HA3 0.459 4.419 3.960 0.000 0.000 0.282 128 G C 1.022 175.924 174.900 0.003 0.000 0.791 128 G CA 0.481 45.582 45.100 0.003 0.000 1.934 128 G HN 1.602 nan 8.290 nan 0.000 0.563 129 R N 1.061 121.564 120.500 0.004 0.000 2.328 129 R HA 0.223 4.563 4.340 0.000 0.000 0.207 129 R C 1.826 178.129 176.300 0.004 0.000 1.056 129 R CA 1.053 57.156 56.100 0.004 0.000 1.016 129 R CB -1.026 29.277 30.300 0.005 0.000 0.872 129 R HN 1.124 nan 8.270 nan 0.000 0.471 130 I N 0.365 120.937 120.570 0.003 0.000 2.882 130 I HA 0.673 4.843 4.170 0.000 0.000 0.276 130 I C 1.648 177.767 176.117 0.003 0.000 1.096 130 I CA 0.760 62.062 61.300 0.003 0.000 1.872 130 I CB -0.983 37.018 38.000 0.002 0.000 1.383 130 I HN 0.554 nan 8.210 nan 0.000 0.758 131 L N 0.487 121.712 121.223 0.003 0.000 2.600 131 L HA 0.730 5.070 4.340 0.000 0.000 0.213 131 L C 2.096 178.968 176.870 0.003 0.000 1.045 131 L CA 1.134 55.975 54.840 0.003 0.000 0.863 131 L CB -0.765 41.296 42.059 0.003 0.000 1.189 131 L HN 0.629 nan 8.230 nan 0.000 0.484 132 G N -2.065 106.737 108.800 0.003 0.000 3.324 132 G HA2 0.457 4.417 3.960 0.000 0.000 0.251 132 G HA3 0.457 4.417 3.960 0.000 0.000 0.251 132 G C -0.353 174.549 174.900 0.003 0.000 1.072 132 G CA 1.146 46.248 45.100 0.003 0.000 0.787 132 G HN 0.612 nan 8.290 nan 0.000 0.537 133 P HA 0.371 nan 4.420 nan 0.000 0.306 133 P C 1.424 178.726 177.300 0.003 0.000 1.274 133 P CA 1.103 64.205 63.100 0.003 0.000 0.988 133 P CB 0.311 32.013 31.700 0.004 0.000 1.520 134 R N -0.304 120.197 120.500 0.002 0.000 2.297 134 R HA 0.547 4.887 4.340 0.000 0.000 0.197 134 R C 1.415 177.715 176.300 0.001 0.000 0.943 134 R CA 1.369 57.470 56.100 0.002 0.000 1.038 134 R CB -0.703 29.598 30.300 0.002 0.000 0.957 134 R HN 0.535 nan 8.270 nan 0.000 0.484 135 G N -1.082 107.719 108.800 0.001 0.000 3.286 135 G HA2 0.600 4.560 3.960 0.000 0.000 0.166 135 G HA3 0.600 4.560 3.960 0.000 0.000 0.166 135 G C 0.898 175.799 174.900 0.001 0.000 1.155 135 G CA 0.090 45.191 45.100 0.001 0.000 0.871 135 G HN 0.893 nan 8.290 nan 0.000 0.637 140 P HA 0.824 nan 4.420 nan 0.000 0.338 140 P C 0.134 177.435 177.300 0.002 0.000 1.417 140 P CA 1.525 64.626 63.100 0.001 0.000 0.868 140 P CB -0.260 31.442 31.700 0.002 0.000 2.131 141 K N -1.192 119.210 120.400 0.003 0.000 2.274 141 K HA 0.762 5.082 4.320 0.000 0.000 0.262 141 K C -0.401 176.202 176.600 0.005 0.000 0.961 141 K CA 0.033 56.322 56.287 0.004 0.000 0.833 141 K CB 0.930 33.433 32.500 0.005 0.000 1.102 141 K HN 1.575 nan 8.250 nan 0.000 0.436 142 A N 1.208 124.031 122.820 0.005 0.000 2.530 142 A HA 0.838 5.158 4.320 0.000 0.000 0.297 142 A C 0.054 177.641 177.584 0.005 0.000 1.059 142 A CA 0.122 52.162 52.037 0.006 0.000 0.782 142 A CB 0.802 19.805 19.000 0.006 0.000 1.301 142 A HN 1.869 nan 8.150 nan 0.000 0.394 143 G N -0.319 108.485 108.800 0.006 0.000 2.694 143 G HA2 0.886 4.846 3.960 0.000 0.000 0.246 143 G HA3 0.886 4.846 3.960 0.000 0.000 0.246 143 G C 0.332 175.236 174.900 0.006 0.000 1.205 143 G CA 0.749 45.852 45.100 0.005 0.000 0.891 143 G HN 1.763 nan 8.290 nan 0.000 0.515 144 T N -1.365 113.192 114.554 0.005 0.000 2.854 144 T HA 0.629 4.979 4.350 0.000 0.000 0.336 144 T C 0.547 175.250 174.700 0.006 0.000 1.095 144 T CA 1.858 63.961 62.100 0.006 0.000 1.118 144 T CB -0.054 68.817 68.868 0.005 0.000 1.025 144 T HN 2.085 nan 8.240 nan 0.000 0.549 145 V N -0.027 119.891 119.914 0.006 0.000 3.076 145 V HA 0.904 5.024 4.120 0.000 0.000 0.311 145 V C 0.580 176.678 176.094 0.007 0.000 1.461 145 V CA -0.677 61.627 62.300 0.007 0.000 1.029 145 V CB 1.192 33.020 31.823 0.008 0.000 1.061 145 V HN 1.365 nan 8.190 nan 0.000 0.474 146 G N -1.165 107.639 108.800 0.007 0.000 2.415 146 G HA2 0.767 4.727 3.960 0.000 0.000 0.269 146 G HA3 0.767 4.727 3.960 0.000 0.000 0.269 146 G C -0.599 174.304 174.900 0.005 0.000 1.209 146 G CA 0.536 45.640 45.100 0.006 0.000 0.835 146 G HN 2.027 nan 8.290 nan 0.000 0.534 147 F N -1.109 118.843 119.950 0.004 0.000 2.480 147 F HA 0.835 5.362 4.527 0.000 0.000 0.329 147 F C 0.406 176.208 175.800 0.003 0.000 1.091 147 F CA -0.664 57.338 58.000 0.004 0.000 0.972 147 F CB 1.321 40.322 39.000 0.003 0.000 1.150 147 F HN 1.394 nan 8.300 nan 0.000 0.467 148 N N -0.246 118.455 118.700 0.003 0.000 3.987 148 N HA 0.533 5.273 4.740 0.000 0.000 0.170 148 N C -0.412 175.099 175.510 0.002 0.000 1.436 148 N CA 0.208 53.259 53.050 0.002 0.000 0.843 148 N CB -0.260 38.228 38.487 0.002 0.000 1.734 148 N HN 2.236 nan 8.380 nan 0.000 0.746 149 I N -0.309 120.262 120.570 0.002 0.000 3.616 149 I HA 0.602 4.772 4.170 0.000 0.000 0.306 149 I C 1.740 177.857 176.117 0.001 0.000 1.232 149 I CA 1.353 62.654 61.300 0.001 0.000 1.182 149 I CB -0.706 37.295 38.000 0.001 0.000 1.007 149 I HN 0.929 nan 8.210 nan 0.000 0.479 150 G N -0.413 108.387 108.800 0.000 0.000 2.727 150 G HA2 0.542 4.502 3.960 0.000 0.000 0.203 150 G HA3 0.542 4.502 3.960 0.000 0.000 0.203 150 G C 0.454 175.354 174.900 -0.001 0.000 1.117 150 G CA 1.364 46.464 45.100 -0.000 0.000 0.817 150 G HN 1.418 nan 8.290 nan 0.000 0.553 151 E N -2.535 117.665 120.200 -0.001 0.000 2.393 151 E HA 0.518 4.868 4.350 0.000 0.000 0.282 151 E C 0.535 177.135 176.600 -0.001 0.000 1.096 151 E CA -0.030 56.369 56.400 -0.002 0.000 0.866 151 E CB -0.126 29.572 29.700 -0.003 0.000 1.232 151 E HN 1.050 nan 8.360 nan 0.000 0.431 152 I N -0.248 120.321 120.570 -0.002 0.000 2.830 152 I HA 0.592 4.762 4.170 0.000 0.000 0.263 152 I C 1.616 177.732 176.117 -0.003 0.000 1.230 152 I CA 1.994 63.293 61.300 -0.001 0.000 1.480 152 I CB -1.499 36.501 38.000 -0.001 0.000 1.095 152 I HN 1.703 nan 8.210 nan 0.000 0.455 153 I N -0.792 119.775 120.570 -0.005 0.000 2.797 153 I HA 1.057 5.227 4.170 0.000 0.000 0.307 153 I C 0.231 176.345 176.117 -0.005 0.000 1.033 153 I CA -0.467 60.829 61.300 -0.006 0.000 1.071 153 I CB 0.856 38.850 38.000 -0.011 0.000 1.255 153 I HN 1.323 nan 8.210 nan 0.000 0.445 154 R N 1.345 121.842 120.500 -0.004 0.000 2.979 154 R HA 0.773 5.113 4.340 0.000 0.000 0.286 154 R C 0.342 176.641 176.300 -0.002 0.000 0.972 154 R CA 1.022 57.120 56.100 -0.003 0.000 0.828 154 R CB -0.459 29.840 30.300 -0.002 0.000 1.368 154 R HN 2.458 nan 8.270 nan 0.000 0.511 155 E N -0.585 119.614 120.200 -0.001 0.000 2.442 155 E HA 0.472 4.822 4.350 0.000 0.000 0.195 155 E C 1.498 178.098 176.600 0.001 0.000 1.030 155 E CA 1.593 57.993 56.400 -0.000 0.000 0.869 155 E CB 0.088 29.787 29.700 -0.001 0.000 0.857 155 E HN 2.056 nan 8.360 nan 0.000 0.505 156 I N 0.082 120.653 120.570 0.000 0.000 3.874 156 I HA 0.713 4.883 4.170 0.000 0.000 0.331 156 I C 1.722 177.840 176.117 0.002 0.000 1.489 156 I CA 0.626 61.927 61.300 0.001 0.000 1.187 156 I CB -0.712 37.289 38.000 0.001 0.000 1.150 156 I HN 0.368 nan 8.210 nan 0.000 0.412 157 K N 0.747 121.148 120.400 0.002 0.000 3.226 157 K HA 0.821 5.141 4.320 0.000 0.000 0.268 157 K C 0.514 177.117 176.600 0.005 0.000 1.217 157 K CA 0.407 56.696 56.287 0.003 0.000 1.242 157 K CB -0.876 31.625 32.500 0.002 0.000 1.389 157 K HN 1.545 nan 8.250 nan 0.000 0.406 158 A N -0.201 122.622 122.820 0.005 0.000 2.304 158 A HA 0.683 5.003 4.320 0.000 0.000 0.271 158 A C 1.217 178.806 177.584 0.008 0.000 1.091 158 A CA 0.147 52.188 52.037 0.007 0.000 0.812 158 A CB -0.142 18.861 19.000 0.005 0.000 1.056 158 A HN 1.924 nan 8.150 nan 0.000 0.489 159 G N -1.101 107.704 108.800 0.010 0.000 2.392 159 G HA2 0.384 4.344 3.960 0.000 0.000 0.256 159 G HA3 0.384 4.344 3.960 0.000 0.000 0.256 159 G C 0.316 175.223 174.900 0.011 0.000 0.920 159 G CA 0.957 46.063 45.100 0.011 0.000 1.316 159 G HN 2.497 nan 8.290 nan 0.000 0.416 160 R N -0.755 119.753 120.500 0.013 0.000 2.585 160 R HA 0.743 5.083 4.340 0.000 0.000 0.085 160 R C 0.773 177.082 176.300 0.016 0.000 0.570 160 R CA 1.439 57.547 56.100 0.013 0.000 0.785 160 R CB -1.325 28.982 30.300 0.011 0.000 0.922 160 R HN 2.545 nan 8.270 nan 0.000 0.617 161 I N -3.354 117.226 120.570 0.018 0.000 3.156 161 I HA 0.669 4.839 4.170 0.000 0.000 0.375 161 I C 0.684 176.815 176.117 0.023 0.000 0.885 161 I CA 1.577 62.889 61.300 0.021 0.000 0.940 161 I CB -0.719 37.294 38.000 0.021 0.000 3.409 161 I HN 0.904 nan 8.210 nan 0.000 0.934 162 E N 0.170 120.384 120.200 0.024 0.000 2.115 162 E HA 0.786 5.136 4.350 0.000 0.000 0.213 162 E C 1.265 177.882 176.600 0.028 0.000 0.936 162 E CA 1.558 57.976 56.400 0.030 0.000 0.947 162 E CB -0.391 29.327 29.700 0.031 0.000 1.169 162 E HN 2.193 nan 8.360 nan 0.000 0.497 163 F N -0.714 119.252 119.950 0.025 0.000 2.509 163 F HA 0.850 5.377 4.527 0.000 0.000 0.334 163 F C 1.190 177.000 175.800 0.017 0.000 1.060 163 F CA 0.184 58.198 58.000 0.023 0.000 0.997 163 F CB 0.691 39.706 39.000 0.025 0.000 1.271 163 F HN 0.824 nan 8.300 nan 0.000 0.488 164 R N -0.448 120.061 120.500 0.015 0.000 2.834 164 R HA 0.890 5.230 4.340 0.000 0.000 0.095 164 R C 0.114 176.421 176.300 0.013 0.000 0.743 164 R CA 0.829 56.937 56.100 0.013 0.000 0.563 164 R CB -0.533 29.774 30.300 0.012 0.000 0.484 164 R HN 2.568 nan 8.270 nan 0.000 0.336 165 N N -2.285 116.422 118.700 0.012 0.000 3.204 165 N HA 0.614 5.354 4.740 0.000 0.000 0.285 165 N C -1.064 174.453 175.510 0.012 0.000 1.536 165 N CA 0.628 53.685 53.050 0.011 0.000 0.832 165 N CB 1.538 40.031 38.487 0.009 0.000 1.645 165 N HN 1.675 nan 8.380 nan 0.000 0.586 166 D N -1.109 119.298 120.400 0.011 0.000 2.676 166 D HA 0.668 5.308 4.640 0.000 0.000 0.170 166 D C -0.116 176.189 176.300 0.008 0.000 1.202 166 D CA 0.555 54.562 54.000 0.011 0.000 1.364 166 D CB -0.855 39.957 40.800 0.019 0.000 1.411 166 D HN 1.060 nan 8.370 nan 0.000 0.664 167 K N -0.532 119.870 120.400 0.003 0.000 2.632 167 K HA 1.033 5.353 4.320 0.000 0.000 0.267 167 K C 1.410 178.008 176.600 -0.004 0.000 1.028 167 K CA 0.349 56.637 56.287 0.001 0.000 1.045 167 K CB -0.646 31.855 32.500 0.001 0.000 1.400 167 K HN 1.900 nan 8.250 nan 0.000 0.522 168 T N -0.575 113.976 114.554 -0.005 0.000 2.897 168 T HA 0.364 4.714 4.350 0.000 0.000 0.304 168 T C 1.170 175.862 174.700 -0.013 0.000 1.051 168 T CA 0.920 63.015 62.100 -0.009 0.000 1.132 168 T CB -0.356 68.507 68.868 -0.007 0.000 1.066 168 T HN 1.236 nan 8.240 nan 0.000 0.518 169 G N 0.519 109.307 108.800 -0.019 0.000 3.596 169 G HA2 0.575 4.535 3.960 0.000 0.000 0.274 169 G HA3 0.575 4.535 3.960 0.000 0.000 0.274 169 G C 1.221 176.108 174.900 -0.022 0.000 1.007 169 G CA 1.201 46.287 45.100 -0.023 0.000 0.825 169 G HN 2.008 nan 8.290 nan 0.000 0.508 170 A N -0.493 122.316 122.820 -0.017 0.000 1.467 170 A HA -0.372 3.948 4.320 0.000 0.000 0.224 170 A C 2.484 180.057 177.584 -0.018 0.000 0.387 170 A CA 3.074 55.102 52.037 -0.015 0.000 1.098 170 A CB -1.755 17.236 19.000 -0.013 0.000 1.464 170 A HN 1.426 nan 8.150 nan 0.000 0.719 171 I N -2.123 118.433 120.570 -0.022 0.000 2.286 171 I HA 0.421 4.591 4.170 0.000 0.000 0.245 171 I C 1.948 178.048 176.117 -0.029 0.000 1.104 171 I CA 2.937 64.222 61.300 -0.025 0.000 1.397 171 I CB -1.487 36.495 38.000 -0.030 0.000 1.072 171 I HN 2.653 nan 8.210 nan 0.000 0.417 172 H N -2.153 116.896 119.070 -0.035 0.000 5.381 172 H HA 0.778 5.334 4.556 0.000 0.000 0.787 172 H C 0.646 175.945 175.328 -0.049 0.000 1.983 172 H CA -0.270 55.755 56.048 -0.037 0.000 1.552 172 H CB -0.705 29.032 29.762 -0.041 0.000 3.941 172 H HN 1.685 nan 8.280 nan 0.000 0.557 173 A N 3.595 126.394 122.820 -0.035 0.000 2.848 173 A HA 0.637 4.957 4.320 0.000 0.000 0.181 173 A C 1.024 178.581 177.584 -0.044 0.000 1.005 173 A CA 3.433 55.449 52.037 -0.034 0.000 1.013 173 A CB -1.567 17.422 19.000 -0.017 0.000 0.808 173 A HN 2.299 nan 8.150 nan 0.000 0.570 174 P HA 0.210 nan 4.420 nan 0.000 0.297 174 P C 0.587 177.888 177.300 0.001 0.000 1.874 174 P CA 3.453 66.551 63.100 -0.003 0.000 1.691 174 P CB -1.791 29.903 31.700 -0.009 0.000 0.389 175 V N -3.327 116.606 119.914 0.031 0.000 5.406 175 V HA 0.255 4.375 4.120 0.000 0.000 0.323 175 V C 0.811 176.996 176.094 0.152 0.000 0.668 175 V CA 2.092 64.463 62.300 0.118 0.000 1.227 175 V CB -1.890 29.849 31.823 -0.140 0.000 1.455 175 V HN 1.877 nan 8.190 nan 0.000 0.456 176 G N 2.397 111.300 108.800 0.172 0.000 2.753 176 G HA2 1.165 5.125 3.960 0.000 0.000 0.285 176 G HA3 1.165 5.125 3.960 0.000 0.000 0.285 176 G C -0.043 174.883 174.900 0.044 0.000 1.344 176 G CA 0.390 45.536 45.100 0.077 0.000 1.050 176 G HN 2.074 nan 8.290 nan 0.000 0.532 177 K N -1.952 118.455 120.400 0.012 0.000 2.450 177 K HA 0.994 5.314 4.320 0.000 0.000 0.248 177 K C -0.021 176.557 176.600 -0.037 0.000 1.056 177 K CA -0.257 56.019 56.287 -0.018 0.000 0.974 177 K CB 1.263 33.754 32.500 -0.015 0.000 1.334 177 K HN 2.302 nan 8.250 nan 0.000 0.516 178 A N -1.917 120.866 122.820 -0.062 0.000 2.549 178 A HA 0.683 5.003 4.320 0.000 0.000 0.291 178 A C 0.722 178.231 177.584 -0.125 0.000 1.034 178 A CA 0.350 52.339 52.037 -0.079 0.000 0.655 178 A CB -0.027 18.920 19.000 -0.088 0.000 1.299 178 A HN 1.868 nan 8.150 nan 0.000 0.427 179 S N -0.595 115.010 115.700 -0.158 0.000 2.183 179 S HA 0.798 5.268 4.470 0.000 0.000 0.189 179 S C 0.803 175.236 174.600 -0.278 0.000 1.420 179 S CA 1.710 59.778 58.200 -0.221 0.000 1.591 179 S CB -0.402 62.617 63.200 -0.301 0.000 0.525 179 S HN 2.447 nan 8.310 nan 0.000 0.388 180 F N -2.014 117.752 119.950 -0.306 0.000 2.754 180 F HA 0.795 5.322 4.527 0.000 0.000 0.320 180 F C -2.349 173.352 175.800 -0.165 0.000 1.156 180 F CA -1.283 56.453 58.000 -0.441 0.000 0.950 180 F CB 0.944 39.239 39.000 -1.175 0.000 1.388 180 F HN 0.513 nan 8.300 nan 0.000 0.485 181 P HA 0.508 nan 4.420 nan 0.000 0.286 181 P C -1.870 175.521 177.300 0.153 0.000 1.577 181 P CA 0.931 64.081 63.100 0.083 0.000 0.805 181 P CB -1.671 30.101 31.700 0.120 0.000 1.706 182 P HA 0.706 nan 4.420 nan 0.000 0.183 182 P C -0.800 176.531 177.300 0.052 0.000 1.826 182 P CA 0.881 64.052 63.100 0.119 0.000 1.272 182 P CB 0.389 32.209 31.700 0.200 0.000 1.751 183 E N -1.377 118.846 120.200 0.038 0.000 2.650 183 E HA 0.584 4.934 4.350 0.000 0.000 0.297 183 E C 0.186 176.812 176.600 0.044 0.000 1.131 183 E CA 0.320 56.744 56.400 0.041 0.000 0.913 183 E CB -0.167 29.545 29.700 0.020 0.000 1.181 183 E HN 0.592 nan 8.360 nan 0.000 0.440 184 K N 0.115 120.550 120.400 0.058 0.000 2.849 184 K HA 0.832 5.152 4.320 0.000 0.000 0.175 184 K C 2.423 179.071 176.600 0.079 0.000 1.113 184 K CA 1.989 58.312 56.287 0.059 0.000 1.286 184 K CB -1.039 31.495 32.500 0.058 0.000 1.776 184 K HN 1.995 nan 8.250 nan 0.000 0.472 185 L N 0.661 121.941 121.223 0.096 0.000 2.627 185 L HA 0.635 4.975 4.340 0.000 0.000 0.233 185 L C 2.505 179.451 176.870 0.127 0.000 1.144 185 L CA 1.531 56.446 54.840 0.126 0.000 0.892 185 L CB -1.886 40.245 42.059 0.120 0.000 1.039 185 L HN 0.797 nan 8.230 nan 0.000 0.442 186 A N -0.155 122.748 122.820 0.138 0.000 1.898 186 A HA 0.067 4.387 4.320 0.000 0.000 0.214 186 A C 2.149 179.949 177.584 0.359 0.000 1.183 186 A CA 1.458 53.630 52.037 0.226 0.000 0.622 186 A CB -0.985 18.169 19.000 0.257 0.000 0.824 186 A HN 0.870 nan 8.150 nan 0.000 0.444 187 D N -0.808 119.696 120.400 0.173 0.000 2.403 187 D HA 0.041 4.681 4.640 0.000 0.000 0.227 187 D C 1.165 177.535 176.300 0.117 0.000 0.995 187 D CA 1.278 55.328 54.000 0.084 0.000 0.928 187 D CB -1.533 39.266 40.800 -0.002 0.000 0.887 187 D HN 0.790 nan 8.370 nan 0.000 0.529 188 N N -0.700 118.089 118.700 0.149 0.000 2.482 188 N HA 0.436 5.176 4.740 0.000 0.000 0.220 188 N C 1.763 177.344 175.510 0.120 0.000 1.255 188 N CA 0.736 53.865 53.050 0.132 0.000 0.850 188 N CB -0.911 37.680 38.487 0.172 0.000 1.127 188 N HN 0.886 nan 8.380 nan 0.000 0.475 189 I N -1.134 119.524 120.570 0.147 0.000 2.716 189 I HA 0.220 4.390 4.170 0.000 0.000 0.259 189 I C 2.829 178.996 176.117 0.083 0.000 1.172 189 I CA 1.558 62.931 61.300 0.122 0.000 1.478 189 I CB -1.681 36.470 38.000 0.251 0.000 1.104 189 I HN 0.752 nan 8.210 nan 0.000 0.439 190 R N 0.946 121.491 120.500 0.074 0.000 2.226 190 R HA 0.054 4.394 4.340 0.000 0.000 0.246 190 R C 2.315 178.642 176.300 0.044 0.000 1.161 190 R CA 2.341 58.469 56.100 0.046 0.000 0.997 190 R CB -1.787 28.529 30.300 0.026 0.000 0.870 190 R HN 1.268 nan 8.270 nan 0.000 0.465 191 A N -0.418 122.435 122.820 0.055 0.000 2.243 191 A HA 0.362 4.682 4.320 0.000 0.000 0.195 191 A C 2.392 179.999 177.584 0.038 0.000 1.405 191 A CA 1.656 53.725 52.037 0.053 0.000 0.651 191 A CB -1.287 17.755 19.000 0.071 0.000 1.010 191 A HN 1.399 nan 8.150 nan 0.000 0.506 192 F N -0.620 119.349 119.950 0.031 0.000 2.552 192 F HA 0.244 4.771 4.527 0.000 0.000 0.292 192 F C 1.827 177.637 175.800 0.017 0.000 1.137 192 F CA 1.951 59.962 58.000 0.018 0.000 1.496 192 F CB -1.883 37.122 39.000 0.008 0.000 1.117 192 F HN 0.621 nan 8.300 nan 0.000 0.617 193 I N -1.009 119.575 120.570 0.024 0.000 4.987 193 I HA 0.526 4.696 4.170 0.000 0.000 0.240 193 I C 2.184 178.315 176.117 0.024 0.000 0.946 193 I CA 1.145 62.459 61.300 0.023 0.000 2.026 193 I CB -1.539 36.480 38.000 0.031 0.000 1.509 193 I HN 0.358 nan 8.210 nan 0.000 0.472 194 R N 1.014 121.531 120.500 0.028 0.000 2.159 194 R HA 0.214 4.554 4.340 0.000 0.000 0.237 194 R C 2.360 178.676 176.300 0.026 0.000 1.131 194 R CA 2.315 58.431 56.100 0.027 0.000 0.982 194 R CB -1.747 28.570 30.300 0.028 0.000 0.868 194 R HN 1.717 nan 8.270 nan 0.000 0.453 195 A N 0.109 122.945 122.820 0.027 0.000 1.935 195 A HA 0.408 4.728 4.320 0.000 0.000 0.214 195 A C 2.651 180.247 177.584 0.021 0.000 1.178 195 A CA 1.298 53.351 52.037 0.026 0.000 0.640 195 A CB -0.400 18.618 19.000 0.030 0.000 0.825 195 A HN 1.123 nan 8.150 nan 0.000 0.447 196 L N -0.482 120.753 121.223 0.020 0.000 2.610 196 L HA 0.395 4.735 4.340 0.000 0.000 0.232 196 L C 2.203 179.081 176.870 0.013 0.000 1.149 196 L CA 1.999 56.848 54.840 0.015 0.000 0.872 196 L CB -2.498 39.569 42.059 0.013 0.000 0.992 196 L HN 0.736 nan 8.230 nan 0.000 0.447 197 E N 0.165 120.374 120.200 0.015 0.000 2.396 197 E HA 0.218 4.568 4.350 0.000 0.000 0.200 197 E C 1.579 178.186 176.600 0.011 0.000 1.023 197 E CA 0.762 57.169 56.400 0.013 0.000 0.857 197 E CB -0.804 28.905 29.700 0.015 0.000 0.775 197 E HN 1.609 nan 8.360 nan 0.000 0.525 198 A N 0.074 122.901 122.820 0.011 0.000 2.752 198 A HA 0.458 4.778 4.320 0.000 0.000 0.292 198 A C 1.036 178.625 177.584 0.008 0.000 1.597 198 A CA 1.175 53.218 52.037 0.010 0.000 1.241 198 A CB -1.454 17.552 19.000 0.010 0.000 1.061 198 A HN 1.102 nan 8.150 nan 0.000 0.576 199 H N -0.057 119.017 119.070 0.007 0.000 3.412 199 H HA 0.627 5.183 4.556 0.000 0.000 0.233 199 H C 0.890 176.221 175.328 0.004 0.000 0.953 199 H CA 1.047 57.099 56.048 0.005 0.000 1.049 199 H CB -0.113 29.652 29.762 0.005 0.000 1.406 199 H HN 1.099 nan 8.280 nan 0.000 0.557 200 K N 1.048 121.450 120.400 0.005 0.000 2.367 200 K HA 0.807 5.127 4.320 0.000 0.000 0.263 200 K C -2.537 174.065 176.600 0.003 0.000 1.000 200 K CA -0.673 55.616 56.287 0.004 0.000 0.891 200 K CB -0.074 32.429 32.500 0.004 0.000 1.117 200 K HN 1.506 nan 8.250 nan 0.000 0.443 201 P HA 0.673 nan 4.420 nan 0.000 0.419 201 P C -0.439 176.862 177.300 0.002 0.000 1.467 201 P CA 0.444 63.545 63.100 0.002 0.000 1.439 201 P CB 0.803 32.505 31.700 0.003 0.000 3.264 202 E N -0.111 120.089 120.200 0.001 0.000 4.019 202 E HA 0.746 5.096 4.350 0.000 0.000 0.547 202 E C 0.946 177.547 176.600 0.001 0.000 0.480 202 E CA 0.338 56.739 56.400 0.001 0.000 3.361 202 E CB -0.222 29.478 29.700 0.001 0.000 2.299 202 E HN 1.691 nan 8.360 nan 0.000 0.456 203 G N -2.319 106.482 108.800 0.001 0.000 2.618 203 G HA2 0.643 4.603 3.960 0.000 0.000 0.280 203 G HA3 0.643 4.603 3.960 0.000 0.000 0.280 203 G C -0.464 174.436 174.900 0.001 0.000 1.458 203 G CA 0.639 45.740 45.100 0.001 0.000 1.224 203 G HN 1.494 nan 8.290 nan 0.000 0.576 204 A N 0.041 122.862 122.820 0.001 0.000 2.861 204 A HA 0.803 5.123 4.320 0.000 0.000 0.195 204 A C 0.374 177.958 177.584 0.000 0.000 1.370 204 A CA 1.268 53.305 52.037 0.000 0.000 1.377 204 A CB -0.703 18.297 19.000 -0.000 0.000 1.144 204 A HN 2.004 nan 8.150 nan 0.000 0.628 205 K N -1.084 119.317 120.400 0.001 0.000 5.135 205 K HA 0.673 4.993 4.320 0.000 0.000 0.711 205 K C 0.126 176.727 176.600 0.002 0.000 0.847 205 K CA 0.132 56.420 56.287 0.001 0.000 0.989 205 K CB -0.914 31.586 32.500 0.000 0.000 1.935 205 K HN 1.884 nan 8.250 nan 0.000 0.948 206 G N 0.446 109.247 108.800 0.002 0.000 2.704 206 G HA2 0.672 4.632 3.960 0.000 0.000 0.279 206 G HA3 0.672 4.632 3.960 0.000 0.000 0.279 206 G C 0.137 175.040 174.900 0.004 0.000 1.510 206 G CA 1.007 46.109 45.100 0.004 0.000 1.144 206 G HN 1.637 nan 8.290 nan 0.000 0.564 207 T N -0.378 114.179 114.554 0.005 0.000 2.825 207 T HA 0.665 5.015 4.350 0.000 0.000 0.270 207 T C 0.149 174.854 174.700 0.008 0.000 0.919 207 T CA 1.151 63.254 62.100 0.006 0.000 1.159 207 T CB -0.893 67.978 68.868 0.006 0.000 0.889 207 T HN 1.788 nan 8.240 nan 0.000 0.565 208 F N -0.365 119.589 119.950 0.007 0.000 3.250 208 F HA 0.846 5.373 4.527 0.000 0.000 0.326 208 F C 0.464 176.270 175.800 0.009 0.000 1.154 208 F CA -0.926 57.080 58.000 0.010 0.000 0.870 208 F CB 0.426 39.432 39.000 0.010 0.000 1.476 208 F HN 1.915 nan 8.300 nan 0.000 0.491 209 L N -1.266 119.963 121.223 0.011 0.000 2.959 209 L HA 0.524 4.864 4.340 0.000 0.000 0.590 209 L C 0.187 177.067 176.870 0.017 0.000 1.313 209 L CA 0.805 55.651 54.840 0.011 0.000 1.058 209 L CB -2.856 39.208 42.059 0.008 0.000 1.966 209 L HN 2.990 nan 8.230 nan 0.000 0.756 210 R N -0.320 120.190 120.500 0.017 0.000 2.919 210 R HA 0.997 5.337 4.340 0.000 0.000 0.271 210 R C 1.180 177.495 176.300 0.024 0.000 0.995 210 R CA 1.066 57.178 56.100 0.021 0.000 1.158 210 R CB -0.130 30.177 30.300 0.012 0.000 1.071 210 R HN 3.110 nan 8.270 nan 0.000 0.476 211 S N -1.885 113.832 115.700 0.027 0.000 2.615 211 S HA 0.631 5.101 4.470 0.000 0.000 0.333 211 S C -0.536 174.070 174.600 0.009 0.000 0.834 211 S CA -0.057 58.158 58.200 0.025 0.000 0.788 211 S CB -0.551 62.683 63.200 0.056 0.000 1.061 211 S HN 2.334 nan 8.310 nan 0.000 0.497 212 V N 0.349 120.241 119.914 -0.036 0.000 2.735 212 V HA 1.227 5.347 4.120 0.000 0.000 0.310 212 V C 0.014 176.041 176.094 -0.111 0.000 1.061 212 V CA 0.216 62.467 62.300 -0.081 0.000 0.913 212 V CB 0.595 32.382 31.823 -0.060 0.000 1.005 212 V HN 2.879 nan 8.190 nan 0.000 0.428 213 Y N 0.801 120.999 120.300 -0.170 0.000 2.989 213 Y HA 0.608 5.158 4.550 0.000 0.000 0.400 213 Y C -0.043 175.726 175.900 -0.219 0.000 1.246 213 Y CA -0.513 57.492 58.100 -0.157 0.000 1.107 213 Y CB -1.376 37.023 38.460 -0.103 0.000 3.015 213 Y HN 2.826 nan 8.280 nan 0.000 0.359 214 V N -2.867 116.959 119.914 -0.148 0.000 3.180 214 V HA 0.892 5.012 4.120 0.000 0.000 0.266 214 V C 1.238 177.289 176.094 -0.072 0.000 1.885 214 V CA 0.966 63.190 62.300 -0.126 0.000 0.975 214 V CB 0.316 32.048 31.823 -0.153 0.000 1.338 214 V HN 3.319 nan 8.190 nan 0.000 0.463 215 T N 0.072 114.599 114.554 -0.045 0.000 3.290 215 T HA 0.442 4.792 4.350 0.000 0.000 0.422 215 T C 1.485 176.170 174.700 -0.024 0.000 0.771 215 T CA 4.130 66.214 62.100 -0.027 0.000 2.100 215 T CB -1.924 66.927 68.868 -0.028 0.000 1.676 215 T HN 3.412 nan 8.240 nan 0.000 0.613 216 T N -3.495 111.047 114.554 -0.021 0.000 3.994 216 T HA 0.747 5.097 4.350 0.000 0.000 0.343 216 T C 1.446 176.136 174.700 -0.015 0.000 0.860 216 T CA 1.638 63.728 62.100 -0.016 0.000 1.249 216 T CB -0.713 68.143 68.868 -0.021 0.000 0.957 216 T HN 2.839 nan 8.240 nan 0.000 0.533 217 T N -1.523 113.017 114.554 -0.023 0.000 2.629 217 T HA 0.845 5.195 4.350 0.000 0.000 0.269 217 T C -0.564 174.116 174.700 -0.033 0.000 2.044 217 T CA 0.889 62.978 62.100 -0.019 0.000 0.948 217 T CB -0.975 67.885 68.868 -0.015 0.000 2.198 217 T HN 2.284 nan 8.240 nan 0.000 0.432 218 M N 0.216 119.800 119.600 -0.027 0.000 2.325 218 M HA 0.864 5.344 4.480 0.000 0.000 0.285 218 M C 0.088 176.372 176.300 -0.026 0.000 1.119 218 M CA 0.108 55.385 55.300 -0.039 0.000 0.959 218 M CB 0.821 33.392 32.600 -0.047 0.000 1.737 218 M HN 2.363 nan 8.290 nan 0.000 0.486 219 G N 1.144 109.923 108.800 -0.035 0.000 2.583 219 G HA2 1.056 5.016 3.960 0.000 0.000 0.280 219 G HA3 1.056 5.016 3.960 0.000 0.000 0.280 219 G C -2.586 172.299 174.900 -0.026 0.000 1.376 219 G CA -0.694 44.389 45.100 -0.029 0.000 1.043 219 G HN 1.596 nan 8.290 nan 0.000 0.538 220 P HA 0.769 nan 4.420 nan 0.000 0.396 220 P C -1.137 176.147 177.300 -0.026 0.000 1.467 220 P CA 0.740 63.827 63.100 -0.021 0.000 1.457 220 P CB 1.681 33.378 31.700 -0.006 0.000 2.971 221 S N -0.323 115.361 115.700 -0.027 0.000 2.596 221 S HA 0.985 5.455 4.470 0.000 0.000 0.270 221 S C 0.408 175.003 174.600 -0.009 0.000 1.155 221 S CA 0.000 58.184 58.200 -0.027 0.000 0.827 221 S CB 0.520 63.685 63.200 -0.058 0.000 1.130 221 S HN 1.545 nan 8.310 nan 0.000 0.467 222 V N 0.663 120.579 119.914 0.003 0.000 2.790 222 V HA 0.478 4.598 4.120 0.000 0.000 0.304 222 V C 0.885 176.994 176.094 0.026 0.000 1.142 222 V CA 1.317 63.627 62.300 0.017 0.000 1.282 222 V CB -0.985 30.854 31.823 0.027 0.000 0.877 222 V HN 1.625 nan 8.190 nan 0.000 0.504 223 R N 2.965 123.481 120.500 0.027 0.000 2.603 223 R HA 1.057 5.397 4.340 0.000 0.000 0.231 223 R C 0.189 176.512 176.300 0.038 0.000 1.263 223 R CA 1.051 57.171 56.100 0.032 0.000 1.102 223 R CB 0.629 30.944 30.300 0.025 0.000 1.527 223 R HN 2.809 nan 8.270 nan 0.000 0.554 224 I N 0.000 120.592 120.570 0.037 0.000 2.984 224 I HA 0.000 4.170 4.170 0.000 0.000 0.288 224 I CA 0.000 nan 61.300 nan 0.000 1.566 224 I CB 0.000 nan 38.000 nan 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494