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 3i4c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRAVRLXXXX XXXXXQEIGV PKPKGPQVLI KVEAAGVCHS DVHMRXXXXX DATA SEQUENCE XXXXXXXXXX XLPVTLGHEI AGKIEEVGDE VVGYSKGDLV AVNPLQGEGN DATA SEQUENCE CYYCRIGEEH LCDSPRWLGI NFDGAYAEYV IVPHYKYMYK LRRLNAVEAA DATA SEQUENCE PLTCSGITTY RAVRKASLDP TKTLLVVGAG GGLGTMAVQI AKAVSGATII DATA SEQUENCE GVDVREEAVE AAKRAGADYV INASMQDPLA EIRRITESKG VDAVIDLNYS DATA SEQUENCE EKTLSVYPKA LAKQGKYVMV GLFGADLHYH APLITLSEIQ FVGSLVGNQS DATA SEQUENCE DFLGIMRLAE AGKVKPMITK TMKLEEANEA IDXXXXXXXX XXQVLIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.721 32.600 0.202 0.000 1.302 2 R N 0.910 121.439 120.500 0.048 0.000 2.528 2 R HA 0.897 5.232 4.340 -0.009 0.000 0.271 2 R C -0.711 175.610 176.300 0.035 0.000 1.056 2 R CA -0.416 55.701 56.100 0.028 0.000 1.117 2 R CB 1.574 31.879 30.300 0.008 0.000 1.085 2 R HN 0.878 nan 8.270 nan 0.000 0.530 3 A N 1.193 124.033 122.820 0.034 0.000 2.521 3 A HA 0.244 4.559 4.320 -0.009 0.000 0.298 3 A C -1.072 176.546 177.584 0.057 0.000 1.044 3 A CA -0.742 51.325 52.037 0.051 0.000 0.911 3 A CB 1.046 20.075 19.000 0.048 0.000 1.376 3 A HN 0.369 nan 8.150 nan 0.000 0.392 4 V N 4.008 123.977 119.914 0.092 0.000 2.427 4 V HA 0.415 4.530 4.120 -0.009 0.000 0.268 4 V C 0.526 176.698 176.094 0.131 0.000 1.046 4 V CA 0.145 62.511 62.300 0.109 0.000 0.970 4 V CB 0.293 32.194 31.823 0.129 0.000 1.001 4 V HN 0.869 nan 8.190 nan 0.000 0.476 5 R N 3.643 124.182 120.500 0.065 0.000 2.892 5 R HA 0.694 5.029 4.340 -0.009 0.000 0.265 5 R C -0.742 175.565 176.300 0.011 0.000 1.025 5 R CA -1.050 55.065 56.100 0.025 0.000 0.982 5 R CB 1.797 32.097 30.300 0.001 0.000 1.185 5 R HN 0.498 nan 8.270 nan 0.000 0.484 17 E N 2.010 122.218 120.200 0.013 0.000 2.795 17 E HA 0.347 4.692 4.350 -0.009 0.000 0.226 17 E C -1.138 175.472 176.600 0.016 0.000 1.088 17 E CA -0.280 56.130 56.400 0.017 0.000 0.812 17 E CB 0.069 29.777 29.700 0.014 0.000 1.328 17 E HN 0.504 nan 8.360 nan 0.000 0.410 18 I N -0.777 119.805 120.570 0.020 0.000 3.062 18 I HA 0.847 5.011 4.170 -0.009 0.000 0.318 18 I C 0.827 176.958 176.117 0.022 0.000 1.026 18 I CA -1.275 60.034 61.300 0.015 0.000 1.096 18 I CB 1.242 39.246 38.000 0.008 0.000 1.348 18 I HN 0.322 nan 8.210 nan 0.000 0.543 19 G N 1.186 109.993 108.800 0.012 0.000 2.537 19 G HA2 0.458 4.412 3.960 -0.009 0.000 0.273 19 G HA3 0.458 4.412 3.960 -0.009 0.000 0.273 19 G C -0.527 174.381 174.900 0.013 0.000 1.189 19 G CA -0.574 44.532 45.100 0.009 0.000 0.881 19 G HN 0.498 nan 8.290 nan 0.000 0.535 20 V N 2.845 122.757 119.914 -0.004 0.000 2.389 20 V HA 0.163 4.277 4.120 -0.009 0.000 0.264 20 V C -1.525 174.539 176.094 -0.051 0.000 1.049 20 V CA -1.027 61.254 62.300 -0.032 0.000 0.932 20 V CB 0.666 32.404 31.823 -0.141 0.000 1.011 20 V HN 0.566 nan 8.190 nan 0.000 0.475 21 P HA 0.087 nan 4.420 nan 0.000 0.268 21 P C -0.383 176.897 177.300 -0.034 0.000 1.208 21 P CA -0.070 63.019 63.100 -0.018 0.000 0.777 21 P CB 0.384 32.087 31.700 0.006 0.000 0.875 22 K N 3.454 123.842 120.400 -0.021 0.000 2.265 22 K HA 0.353 4.668 4.320 -0.009 0.000 0.267 22 K C -2.519 174.080 176.600 -0.001 0.000 0.994 22 K CA -2.046 54.227 56.287 -0.025 0.000 0.860 22 K CB 0.530 33.016 32.500 -0.023 0.000 1.099 22 K HN 0.424 nan 8.250 nan 0.000 0.448 23 P HA 0.151 nan 4.420 nan 0.000 0.271 23 P C -0.978 176.330 177.300 0.012 0.000 1.226 23 P CA -0.160 62.950 63.100 0.016 0.000 0.765 23 P CB 0.552 32.259 31.700 0.011 0.000 0.835 24 K N 0.953 121.368 120.400 0.024 0.000 2.371 24 K HA 0.740 5.055 4.320 -0.009 0.000 0.251 24 K C 0.514 177.128 176.600 0.024 0.000 0.934 24 K CA -0.027 56.272 56.287 0.020 0.000 0.798 24 K CB 0.869 33.384 32.500 0.024 0.000 1.204 24 K HN 0.848 nan 8.250 nan 0.000 0.427 25 G N 2.349 111.158 108.800 0.015 0.000 2.543 25 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.286 25 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.286 25 G C -1.295 173.610 174.900 0.008 0.000 1.153 25 G CA 0.266 45.378 45.100 0.020 0.000 0.968 25 G HN 0.791 nan 8.290 nan 0.000 0.544 26 P HA 0.128 nan 4.420 nan 0.000 0.255 26 P C 0.559 177.864 177.300 0.008 0.000 1.248 26 P CA 0.450 63.546 63.100 -0.007 0.000 0.807 26 P CB 0.101 31.694 31.700 -0.178 0.000 1.150 27 Q N -0.000 119.816 119.800 0.027 0.000 2.454 27 Q HA 0.344 4.678 4.340 -0.009 0.000 0.247 27 Q C -0.332 175.691 176.000 0.038 0.000 1.028 27 Q CA 0.056 55.890 55.803 0.052 0.000 0.910 27 Q CB 0.941 29.720 28.738 0.067 0.000 1.276 27 Q HN -0.090 nan 8.270 nan 0.000 0.489 28 V N 1.908 121.855 119.914 0.054 0.000 2.760 28 V HA 0.275 4.390 4.120 -0.009 0.000 0.309 28 V C -1.218 174.914 176.094 0.064 0.000 1.077 28 V CA -0.816 61.508 62.300 0.039 0.000 0.910 28 V CB 1.887 33.721 31.823 0.018 0.000 1.008 28 V HN 0.518 nan 8.190 nan 0.000 0.424 29 L N 5.830 127.088 121.223 0.058 0.000 2.272 29 L HA 0.630 4.964 4.340 -0.009 0.000 0.289 29 L C -0.522 176.426 176.870 0.130 0.000 1.032 29 L CA 0.333 55.223 54.840 0.083 0.000 0.810 29 L CB 0.828 42.901 42.059 0.024 0.000 1.205 29 L HN 0.525 nan 8.230 nan 0.000 0.422 30 I N 4.622 125.297 120.570 0.175 0.000 2.412 30 I HA 0.329 4.493 4.170 -0.009 0.000 0.296 30 I C -0.013 176.257 176.117 0.254 0.000 0.987 30 I CA -0.810 60.600 61.300 0.182 0.000 1.180 30 I CB 1.616 39.693 38.000 0.128 0.000 1.340 30 I HN 0.543 nan 8.210 nan 0.000 0.455 31 K N 6.291 126.810 120.400 0.200 0.000 2.231 31 K HA 0.311 4.625 4.320 -0.009 0.000 0.275 31 K C -0.856 175.707 176.600 -0.062 0.000 1.105 31 K CA -0.495 55.790 56.287 -0.003 0.000 0.931 31 K CB 0.610 33.148 32.500 0.064 0.000 1.296 31 K HN 0.406 nan 8.250 nan 0.000 0.446 32 V N 4.915 124.767 119.914 -0.103 0.000 2.509 32 V HA -0.080 4.034 4.120 -0.009 0.000 0.297 32 V C 0.937 176.995 176.094 -0.060 0.000 1.014 32 V CA 0.855 63.126 62.300 -0.048 0.000 1.127 32 V CB 0.516 32.318 31.823 -0.037 0.000 0.925 32 V HN 0.877 nan 8.190 nan 0.000 0.480 33 E N 3.111 123.300 120.200 -0.018 0.000 2.490 33 E HA 0.469 4.813 4.350 -0.009 0.000 0.209 33 E C 0.393 176.988 176.600 -0.010 0.000 0.971 33 E CA 0.455 56.845 56.400 -0.017 0.000 0.988 33 E CB 1.152 30.854 29.700 0.003 0.000 1.029 33 E HN 0.783 nan 8.360 nan 0.000 0.496 34 A N 1.159 123.981 122.820 0.002 0.000 2.491 34 A HA 0.672 4.987 4.320 -0.009 0.000 0.293 34 A C -1.450 176.142 177.584 0.014 0.000 1.047 34 A CA -0.440 51.599 52.037 0.004 0.000 0.735 34 A CB 1.486 20.496 19.000 0.016 0.000 1.281 34 A HN 0.057 nan 8.150 nan 0.000 0.398 35 A N 2.050 124.871 122.820 0.001 0.000 2.483 35 A HA 0.714 5.029 4.320 -0.009 0.000 0.308 35 A C 0.504 178.094 177.584 0.011 0.000 1.291 35 A CA 0.148 52.203 52.037 0.031 0.000 0.774 35 A CB 0.238 19.273 19.000 0.058 0.000 1.134 35 A HN 2.019 nan 8.150 nan 0.000 0.471 36 G N 0.454 109.256 108.800 0.004 0.000 2.594 36 G HA2 0.483 4.438 3.960 -0.009 0.000 0.243 36 G HA3 0.483 4.438 3.960 -0.009 0.000 0.243 36 G C -0.422 174.477 174.900 -0.003 0.000 1.229 36 G CA -0.051 45.041 45.100 -0.013 0.000 0.843 36 G HN 0.923 nan 8.290 nan 0.000 0.578 37 V N 0.664 120.584 119.914 0.011 0.000 2.638 37 V HA 0.576 4.691 4.120 -0.009 0.000 0.306 37 V C 0.284 176.416 176.094 0.062 0.000 1.052 37 V CA -0.701 61.635 62.300 0.060 0.000 0.885 37 V CB 1.036 32.892 31.823 0.054 0.000 0.999 37 V HN 1.285 nan 8.190 nan 0.000 0.424 38 C N 1.904 121.267 119.300 0.105 0.000 3.285 38 C HA 0.623 5.077 4.460 -0.009 0.000 0.320 38 C C 1.613 176.696 174.990 0.156 0.000 1.411 38 C CA -0.509 58.594 59.018 0.143 0.000 1.429 38 C CB 1.257 29.109 27.740 0.187 0.000 1.812 38 C HN 0.963 nan 8.230 nan 0.000 0.454 39 H N 1.104 120.209 119.070 0.060 0.000 2.460 39 H HA -0.064 4.488 4.556 -0.008 0.000 0.297 39 H C 1.995 177.321 175.328 -0.005 0.000 1.103 39 H CA 2.519 58.568 56.048 0.002 0.000 1.292 39 H CB 0.141 29.903 29.762 -0.000 0.000 1.376 39 H HN 0.716 nan 8.280 nan 0.000 0.531 40 S N -0.286 115.487 115.700 0.121 0.000 2.419 40 S HA -0.134 4.330 4.470 -0.009 0.000 0.233 40 S C 1.434 176.022 174.600 -0.021 0.000 1.016 40 S CA 1.192 59.451 58.200 0.098 0.000 0.974 40 S CB -0.052 63.163 63.200 0.026 0.000 0.786 40 S HN 0.569 nan 8.310 nan 0.000 0.492 41 D N 0.876 121.286 120.400 0.017 0.000 2.348 41 D HA 0.008 4.642 4.640 -0.009 0.000 0.216 41 D C 1.766 178.001 176.300 -0.108 0.000 0.970 41 D CA 0.405 54.397 54.000 -0.013 0.000 0.889 41 D CB -0.010 40.841 40.800 0.086 0.000 0.912 41 D HN 0.244 nan 8.370 nan 0.000 0.524 42 V N 1.046 120.803 119.914 -0.263 0.000 2.407 42 V HA -0.176 3.938 4.120 -0.009 0.000 0.245 42 V C 2.176 178.067 176.094 -0.339 0.000 1.041 42 V CA 1.224 63.294 62.300 -0.385 0.000 1.040 42 V CB -0.435 30.922 31.823 -0.778 0.000 0.671 42 V HN 0.282 nan 8.190 nan 0.000 0.455 43 H N -1.060 117.881 119.070 -0.215 0.000 2.456 43 H HA -0.046 4.506 4.556 -0.007 0.000 0.296 43 H C 2.318 177.568 175.328 -0.129 0.000 1.079 43 H CA 1.325 57.284 56.048 -0.149 0.000 1.322 43 H CB -0.077 29.605 29.762 -0.133 0.000 1.388 43 H HN 0.294 nan 8.280 nan 0.000 0.538 44 M N 0.385 119.960 119.600 -0.042 0.000 2.077 44 M HA -0.066 4.409 4.480 -0.009 0.000 0.261 44 M C 1.616 177.879 176.300 -0.063 0.000 1.070 44 M CA 0.834 56.086 55.300 -0.079 0.000 1.125 44 M CB -0.588 31.939 32.600 -0.122 0.000 1.339 44 M HN 0.090 nan 8.290 nan 0.000 0.409 63 P HA 0.602 nan 4.420 nan 0.000 0.274 63 P C -1.344 175.924 177.300 -0.053 0.000 1.231 63 P CA -0.465 62.613 63.100 -0.037 0.000 0.790 63 P CB 2.141 33.823 31.700 -0.030 0.000 0.951 64 V N 0.957 120.837 119.914 -0.056 0.000 2.711 64 V HA 0.258 4.373 4.120 -0.009 0.000 0.304 64 V C -0.508 175.539 176.094 -0.078 0.000 1.097 64 V CA -0.390 61.865 62.300 -0.076 0.000 0.906 64 V CB 2.177 33.954 31.823 -0.075 0.000 1.015 64 V HN 0.801 nan 8.190 nan 0.000 0.427 65 T N 8.141 122.647 114.554 -0.080 0.000 2.814 65 T HA 0.479 4.824 4.350 -0.009 0.000 0.297 65 T C 0.034 174.641 174.700 -0.155 0.000 0.956 65 T CA 0.008 62.067 62.100 -0.068 0.000 1.123 65 T CB 0.696 69.550 68.868 -0.023 0.000 0.902 65 T HN 0.440 nan 8.240 nan 0.000 0.528 66 L N 1.968 123.001 121.223 -0.318 0.000 2.543 66 L HA 0.646 4.980 4.340 -0.009 0.000 0.231 66 L C 1.211 177.553 176.870 -0.879 0.000 1.194 66 L CA 0.368 54.809 54.840 -0.665 0.000 0.823 66 L CB -0.015 41.466 42.059 -0.964 0.000 1.374 66 L HN 0.964 nan 8.230 nan 0.000 0.507 67 G N -0.393 107.900 108.800 -0.845 0.000 2.662 67 G HA2 -0.087 3.868 3.960 -0.009 0.000 0.558 67 G HA3 -0.087 3.868 3.960 -0.009 0.000 0.558 67 G C -0.038 174.814 174.900 -0.081 0.000 1.081 67 G CA -0.019 44.886 45.100 -0.326 0.000 1.261 67 G HN 1.019 nan 8.290 nan 0.000 0.559 68 H N -0.173 118.868 119.070 -0.049 0.000 2.586 68 H HA 0.271 4.821 4.556 -0.010 0.000 0.273 68 H C 0.104 175.480 175.328 0.080 0.000 0.997 68 H CA 0.397 56.463 56.048 0.030 0.000 1.177 68 H CB 0.973 30.745 29.762 0.017 0.000 1.471 68 H HN 0.554 nan 8.280 nan 0.000 0.538 69 E N 2.099 122.176 120.200 -0.205 0.000 2.267 69 E HA 0.376 4.720 4.350 -0.009 0.000 0.241 69 E C -0.608 175.996 176.600 0.006 0.000 0.950 69 E CA -0.320 56.030 56.400 -0.083 0.000 0.776 69 E CB 1.287 30.899 29.700 -0.146 0.000 1.207 69 E HN 0.343 nan 8.360 nan 0.000 0.436 70 I N 1.737 122.336 120.570 0.047 0.000 2.392 70 I HA 0.682 4.847 4.170 -0.009 0.000 0.295 70 I C -0.029 176.143 176.117 0.093 0.000 0.985 70 I CA -0.784 60.558 61.300 0.071 0.000 1.221 70 I CB 1.686 39.734 38.000 0.080 0.000 1.366 70 I HN 0.349 nan 8.210 nan 0.000 0.467 71 A N 4.023 126.895 122.820 0.086 0.000 2.566 71 A HA 0.930 5.245 4.320 -0.009 0.000 0.297 71 A C -0.505 177.125 177.584 0.076 0.000 1.059 71 A CA -0.122 51.974 52.037 0.098 0.000 0.691 71 A CB 1.731 20.785 19.000 0.092 0.000 1.282 71 A HN 1.014 nan 8.150 nan 0.000 0.401 72 G N 0.601 109.452 108.800 0.085 0.000 2.321 72 G HA2 0.482 4.437 3.960 -0.009 0.000 0.296 72 G HA3 0.482 4.437 3.960 -0.009 0.000 0.296 72 G C -1.672 173.277 174.900 0.081 0.000 1.287 72 G CA -0.875 44.265 45.100 0.066 0.000 0.846 72 G HN 0.677 nan 8.290 nan 0.000 0.508 73 K N 0.020 120.464 120.400 0.073 0.000 2.130 73 K HA 0.522 4.836 4.320 -0.009 0.000 0.268 73 K C -0.061 176.602 176.600 0.105 0.000 0.983 73 K CA -0.614 55.725 56.287 0.086 0.000 0.893 73 K CB 2.141 34.684 32.500 0.072 0.000 1.066 73 K HN 0.341 nan 8.250 nan 0.000 0.450 74 I N 3.108 123.741 120.570 0.106 0.000 2.505 74 I HA -0.092 4.073 4.170 -0.009 0.000 0.287 74 I C 1.423 177.603 176.117 0.104 0.000 1.104 74 I CA 0.284 61.647 61.300 0.105 0.000 1.387 74 I CB 0.657 38.717 38.000 0.101 0.000 1.404 74 I HN 0.735 nan 8.210 nan 0.000 0.528 75 E N 5.552 125.826 120.200 0.124 0.000 2.060 75 E HA 0.016 4.360 4.350 -0.009 0.000 0.189 75 E C 0.260 176.887 176.600 0.046 0.000 0.974 75 E CA 1.074 57.543 56.400 0.115 0.000 0.808 75 E CB 0.422 30.220 29.700 0.163 0.000 0.768 75 E HN 0.661 nan 8.360 nan 0.000 0.453 76 E N -0.729 119.489 120.200 0.031 0.000 2.375 76 E HA 0.390 4.734 4.350 -0.009 0.000 0.280 76 E C -1.563 175.042 176.600 0.008 0.000 0.972 76 E CA -0.705 55.699 56.400 0.006 0.000 0.782 76 E CB 1.833 31.519 29.700 -0.024 0.000 1.229 76 E HN 0.005 nan 8.360 nan 0.000 0.439 77 V N 0.265 120.177 119.914 -0.003 0.000 2.815 77 V HA 0.901 5.016 4.120 -0.009 0.000 0.314 77 V C 0.429 176.505 176.094 -0.029 0.000 1.064 77 V CA -0.104 62.185 62.300 -0.018 0.000 0.952 77 V CB 1.415 33.219 31.823 -0.032 0.000 1.020 77 V HN 0.703 nan 8.190 nan 0.000 0.439 78 G N 1.947 110.726 108.800 -0.034 0.000 2.606 78 G HA2 0.231 4.185 3.960 -0.009 0.000 0.252 78 G HA3 0.231 4.185 3.960 -0.009 0.000 0.252 78 G C 0.672 175.544 174.900 -0.048 0.000 1.206 78 G CA 0.437 45.520 45.100 -0.029 0.000 0.861 78 G HN 1.082 nan 8.290 nan 0.000 0.561 79 D N 0.016 120.397 120.400 -0.032 0.000 2.158 79 D HA -0.185 4.450 4.640 -0.009 0.000 0.197 79 D C 1.477 177.748 176.300 -0.050 0.000 0.995 79 D CA 1.550 55.530 54.000 -0.034 0.000 0.846 79 D CB -0.099 40.691 40.800 -0.017 0.000 0.941 79 D HN 0.646 nan 8.370 nan 0.000 0.456 80 E N 0.172 120.345 120.200 -0.046 0.000 2.371 80 E HA 0.068 4.412 4.350 -0.009 0.000 0.194 80 E C 0.419 176.922 176.600 -0.161 0.000 1.012 80 E CA -0.226 56.148 56.400 -0.045 0.000 0.860 80 E CB 0.552 30.265 29.700 0.021 0.000 0.811 80 E HN 0.075 nan 8.360 nan 0.000 0.502 81 V N 1.927 121.675 119.914 -0.277 0.000 2.720 81 V HA -0.050 4.065 4.120 -0.009 0.000 0.307 81 V C 0.177 175.907 176.094 -0.607 0.000 1.071 81 V CA 0.414 62.297 62.300 -0.694 0.000 1.199 81 V CB 0.817 32.391 31.823 -0.415 0.000 0.900 81 V HN -0.083 nan 8.190 nan 0.000 0.494 82 V N 3.606 122.959 119.914 -0.935 0.000 2.789 82 V HA 0.798 4.912 4.120 -0.009 0.000 0.311 82 V C 0.829 176.831 176.094 -0.154 0.000 1.073 82 V CA 0.360 62.455 62.300 -0.341 0.000 0.921 82 V CB 1.321 33.076 31.823 -0.113 0.000 1.009 82 V HN 1.112 nan 8.190 nan 0.000 0.426 83 G N 3.038 111.766 108.800 -0.120 0.000 2.176 83 G HA2 -0.255 3.699 3.960 -0.009 0.000 0.253 83 G HA3 -0.255 3.699 3.960 -0.009 0.000 0.253 83 G C -0.373 174.235 174.900 -0.486 0.000 0.979 83 G CA 0.509 45.465 45.100 -0.240 0.000 0.641 83 G HN 0.675 nan 8.290 nan 0.000 0.530 84 Y N 0.469 120.711 120.300 -0.096 0.000 2.512 84 Y HA 0.710 5.254 4.550 -0.009 0.000 0.348 84 Y C 0.369 176.232 175.900 -0.062 0.000 0.990 84 Y CA -0.547 57.520 58.100 -0.055 0.000 1.033 84 Y CB 2.414 40.859 38.460 -0.024 0.000 1.259 84 Y HN 0.172 nan 8.280 nan 0.000 0.461 85 S N 0.040 115.803 115.700 0.105 0.000 2.599 85 S HA 0.435 4.899 4.470 -0.009 0.000 0.287 85 S C -0.721 173.920 174.600 0.068 0.000 1.105 85 S CA -1.145 57.086 58.200 0.052 0.000 0.899 85 S CB 1.952 65.160 63.200 0.014 0.000 1.100 85 S HN 0.375 nan 8.310 nan 0.000 0.482 86 K N 0.372 120.800 120.400 0.046 0.000 2.485 86 K HA 0.398 4.712 4.320 -0.009 0.000 0.277 86 K C 1.387 178.019 176.600 0.053 0.000 0.990 86 K CA 1.112 57.429 56.287 0.051 0.000 0.994 86 K CB -0.164 32.357 32.500 0.035 0.000 0.906 86 K HN 1.599 nan 8.250 nan 0.000 0.488 87 G N 2.139 110.977 108.800 0.064 0.000 2.234 87 G HA2 -0.204 3.750 3.960 -0.009 0.000 0.235 87 G HA3 -0.204 3.750 3.960 -0.009 0.000 0.235 87 G C -0.157 174.783 174.900 0.067 0.000 0.997 87 G CA 0.179 45.315 45.100 0.059 0.000 0.623 87 G HN 0.768 nan 8.290 nan 0.000 0.514 88 D N 0.635 121.085 120.400 0.085 0.000 2.443 88 D HA 0.388 5.023 4.640 -0.009 0.000 0.239 88 D C 0.354 176.721 176.300 0.112 0.000 1.136 88 D CA -0.024 54.038 54.000 0.103 0.000 0.879 88 D CB 1.493 42.389 40.800 0.160 0.000 1.195 88 D HN 0.243 nan 8.370 nan 0.000 0.443 89 L N 3.648 124.934 121.223 0.104 0.000 2.276 89 L HA 0.368 4.703 4.340 -0.009 0.000 0.286 89 L C -0.478 176.479 176.870 0.144 0.000 1.061 89 L CA -0.411 54.493 54.840 0.107 0.000 0.807 89 L CB 1.052 43.162 42.059 0.085 0.000 1.177 89 L HN 0.229 nan 8.230 nan 0.000 0.429 90 V N 2.136 122.143 119.914 0.155 0.000 3.159 90 V HA 1.036 5.151 4.120 -0.009 0.000 0.308 90 V C -0.519 175.701 176.094 0.210 0.000 1.190 90 V CA -0.481 61.941 62.300 0.203 0.000 1.037 90 V CB 1.184 33.126 31.823 0.198 0.000 1.060 90 V HN 1.004 nan 8.190 nan 0.000 0.437 91 A N 1.264 124.263 122.820 0.298 0.000 2.354 91 A HA 0.996 5.310 4.320 -0.009 0.000 0.321 91 A C -0.814 177.010 177.584 0.398 0.000 1.125 91 A CA -0.811 51.423 52.037 0.327 0.000 0.799 91 A CB 1.970 21.198 19.000 0.380 0.000 1.293 91 A HN 1.578 nan 8.150 nan 0.000 0.452 92 V N 1.431 121.495 119.914 0.251 0.000 2.789 92 V HA 0.353 4.467 4.120 -0.009 0.000 0.311 92 V C -0.556 175.359 176.094 -0.299 0.000 1.073 92 V CA -0.985 61.362 62.300 0.079 0.000 0.921 92 V CB 2.048 33.914 31.823 0.073 0.000 1.009 92 V HN 0.901 nan 8.190 nan 0.000 0.426 93 N N 6.005 124.382 118.700 -0.538 0.000 2.406 93 N HA 0.294 5.029 4.740 -0.009 0.000 0.251 93 N C -1.307 174.009 175.510 -0.324 0.000 1.069 93 N CA -2.054 50.577 53.050 -0.698 0.000 0.947 93 N CB 1.732 39.855 38.487 -0.606 0.000 1.111 93 N HN 0.356 nan 8.380 nan 0.000 0.497 94 P HA -0.055 nan 4.420 nan 0.000 0.225 94 P C 0.234 177.401 177.300 -0.222 0.000 1.156 94 P CA 0.236 63.290 63.100 -0.077 0.000 0.787 94 P CB 0.511 32.330 31.700 0.199 0.000 0.802 95 L N 1.544 122.501 121.223 -0.443 0.000 2.261 95 L HA 0.278 4.612 4.340 -0.009 0.000 0.289 95 L C -0.352 176.178 176.870 -0.566 0.000 1.059 95 L CA -0.112 54.316 54.840 -0.688 0.000 0.816 95 L CB 0.063 41.599 42.059 -0.872 0.000 1.191 95 L HN -0.092 nan 8.230 nan 0.000 0.431 96 Q N 3.821 123.285 119.800 -0.560 0.000 2.309 96 Q HA 0.571 4.905 4.340 -0.009 0.000 0.270 96 Q C 0.144 175.971 176.000 -0.288 0.000 1.023 96 Q CA -0.659 54.788 55.803 -0.593 0.000 0.758 96 Q CB 1.775 29.934 28.738 -0.964 0.000 1.247 96 Q HN 0.821 nan 8.270 nan 0.000 0.455 97 G N 1.268 109.983 108.800 -0.142 0.000 2.527 97 G HA2 0.110 4.064 3.960 -0.009 0.000 0.248 97 G HA3 0.110 4.064 3.960 -0.009 0.000 0.248 97 G C 0.618 175.488 174.900 -0.050 0.000 1.231 97 G CA -0.373 44.679 45.100 -0.080 0.000 0.838 97 G HN 0.761 nan 8.290 nan 0.000 0.570 98 E N -0.080 120.098 120.200 -0.037 0.000 2.347 98 E HA 0.188 4.533 4.350 -0.009 0.000 0.196 98 E C 1.765 178.359 176.600 -0.010 0.000 1.008 98 E CA 0.954 57.340 56.400 -0.022 0.000 0.852 98 E CB -0.073 29.620 29.700 -0.010 0.000 0.783 98 E HN 1.191 nan 8.360 nan 0.000 0.505 99 G N 0.582 109.376 108.800 -0.009 0.000 2.336 99 G HA2 -0.449 3.505 3.960 -0.009 0.000 0.233 99 G HA3 -0.449 3.505 3.960 -0.009 0.000 0.233 99 G C 1.304 176.196 174.900 -0.014 0.000 1.053 99 G CA 0.351 45.443 45.100 -0.014 0.000 0.625 99 G HN 0.389 nan 8.290 nan 0.000 0.511 100 N N 0.504 119.203 118.700 -0.002 0.000 2.376 100 N HA 0.082 4.816 4.740 -0.009 0.000 0.177 100 N C 1.794 177.310 175.510 0.010 0.000 1.024 100 N CA 1.312 54.363 53.050 0.001 0.000 0.893 100 N CB -0.297 38.195 38.487 0.008 0.000 0.980 100 N HN 1.098 nan 8.380 nan 0.000 0.439 101 C N -0.546 118.771 119.300 0.029 0.000 2.705 101 C HA 0.134 4.589 4.460 -0.009 0.000 0.365 101 C C 1.986 176.997 174.990 0.035 0.000 1.353 101 C CA -1.010 58.046 59.018 0.064 0.000 2.339 101 C CB -0.672 27.140 27.740 0.119 0.000 2.576 101 C HN 0.558 nan 8.230 nan 0.000 0.716 102 Y N 1.249 121.481 120.300 -0.113 0.000 2.114 102 Y HA -0.182 4.362 4.550 -0.009 0.000 0.282 102 Y C 2.162 177.854 175.900 -0.347 0.000 1.165 102 Y CA 2.490 60.422 58.100 -0.281 0.000 1.148 102 Y CB -0.776 37.398 38.460 -0.477 0.000 0.972 102 Y HN 0.790 nan 8.280 nan 0.000 0.504 103 Y N -1.381 118.917 120.300 -0.004 0.000 2.224 103 Y HA -0.245 4.299 4.550 -0.009 0.000 0.289 103 Y C 2.855 178.660 175.900 -0.158 0.000 1.146 103 Y CA 1.373 59.404 58.100 -0.114 0.000 1.182 103 Y CB -1.137 37.298 38.460 -0.042 0.000 0.983 103 Y HN 0.227 nan 8.280 nan 0.000 0.524 104 C N -0.342 118.957 119.300 -0.002 0.000 2.446 104 C HA -0.128 4.327 4.460 -0.009 0.000 0.277 104 C C 2.717 177.649 174.990 -0.096 0.000 1.275 104 C CA 0.742 59.742 59.018 -0.030 0.000 1.727 104 C CB -0.914 26.817 27.740 -0.014 0.000 2.010 104 C HN 0.496 nan 8.230 nan 0.000 0.486 105 R N 1.185 121.590 120.500 -0.158 0.000 2.096 105 R HA -0.086 4.248 4.340 -0.009 0.000 0.235 105 R C 1.775 177.935 176.300 -0.232 0.000 1.127 105 R CA 1.649 57.639 56.100 -0.182 0.000 0.968 105 R CB -0.400 29.786 30.300 -0.189 0.000 0.861 105 R HN 0.730 nan 8.270 nan 0.000 0.440 106 I N -2.997 117.353 120.570 -0.367 0.000 3.684 106 I HA 0.323 4.487 4.170 -0.009 0.000 0.304 106 I C 0.768 176.797 176.117 -0.147 0.000 1.278 106 I CA 0.604 61.717 61.300 -0.312 0.000 1.272 106 I CB 0.382 38.080 38.000 -0.504 0.000 1.029 106 I HN 0.187 nan 8.210 nan 0.000 0.458 107 G N 1.507 110.249 108.800 -0.097 0.000 2.132 107 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.228 107 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.228 107 G C -0.016 174.918 174.900 0.056 0.000 1.000 107 G CA -0.019 45.070 45.100 -0.019 0.000 0.693 107 G HN 0.512 nan 8.290 nan 0.000 0.515 108 E N 0.546 120.785 120.200 0.064 0.000 3.351 108 E HA 0.163 4.508 4.350 -0.009 0.000 0.220 108 E C 1.470 178.094 176.600 0.039 0.000 1.150 108 E CA 0.245 56.735 56.400 0.150 0.000 1.359 108 E CB 0.106 29.882 29.700 0.127 0.000 1.365 108 E HN 0.891 nan 8.360 nan 0.000 0.434 109 E N 0.823 121.086 120.200 0.105 0.000 2.265 109 E HA -0.241 4.103 4.350 -0.009 0.000 0.196 109 E C 1.397 177.968 176.600 -0.048 0.000 0.996 109 E CA 1.097 57.514 56.400 0.028 0.000 0.832 109 E CB -0.353 29.372 29.700 0.043 0.000 0.756 109 E HN 0.375 nan 8.360 nan 0.000 0.491 110 H N 0.940 119.938 119.070 -0.121 0.000 2.521 110 H HA 0.004 4.554 4.556 -0.010 0.000 0.286 110 H C 1.467 176.655 175.328 -0.232 0.000 1.034 110 H CA 0.649 56.558 56.048 -0.232 0.000 1.278 110 H CB -0.283 29.362 29.762 -0.194 0.000 1.386 110 H HN 0.277 nan 8.280 nan 0.000 0.567 111 L N 1.212 122.062 121.223 -0.620 0.000 2.791 111 L HA 0.160 4.495 4.340 -0.009 0.000 0.239 111 L C 0.622 177.281 176.870 -0.352 0.000 1.203 111 L CA -0.607 53.898 54.840 -0.558 0.000 1.002 111 L CB 0.230 41.823 42.059 -0.777 0.000 1.295 111 L HN 0.180 nan 8.230 nan 0.000 0.504 112 C N 0.744 119.936 119.300 -0.180 0.000 2.634 112 C HA -0.064 4.391 4.460 -0.009 0.000 0.417 112 C C 1.883 176.847 174.990 -0.042 0.000 1.334 112 C CA -0.145 58.846 59.018 -0.045 0.000 1.829 112 C CB 0.360 28.063 27.740 -0.061 0.000 2.665 112 C HN 0.495 nan 8.230 nan 0.000 0.614 113 D N 1.576 122.001 120.400 0.041 0.000 2.219 113 D HA -0.003 4.632 4.640 -0.009 0.000 0.205 113 D C 0.734 177.044 176.300 0.018 0.000 0.970 113 D CA 1.279 55.300 54.000 0.035 0.000 0.851 113 D CB 0.062 40.910 40.800 0.082 0.000 0.943 113 D HN 0.620 nan 8.370 nan 0.000 0.488 114 S N 1.251 116.959 115.700 0.014 0.000 2.359 114 S HA 0.224 4.688 4.470 -0.009 0.000 0.148 114 S C -2.512 172.086 174.600 -0.002 0.000 1.610 114 S CA -1.011 57.198 58.200 0.015 0.000 1.274 114 S CB 2.186 65.398 63.200 0.021 0.000 1.380 114 S HN 0.085 nan 8.310 nan 0.000 0.380 115 P HA 0.299 nan 4.420 nan 0.000 0.274 115 P C -0.541 176.744 177.300 -0.025 0.000 1.237 115 P CA -0.615 62.450 63.100 -0.060 0.000 0.793 115 P CB 0.817 32.444 31.700 -0.122 0.000 0.977 116 R N 1.819 122.254 120.500 -0.108 0.000 2.239 116 R HA 0.293 4.627 4.340 -0.009 0.000 0.332 116 R C -1.351 174.899 176.300 -0.083 0.000 0.988 116 R CA -0.447 55.569 56.100 -0.141 0.000 0.859 116 R CB 0.177 30.270 30.300 -0.345 0.000 1.148 116 R HN 0.472 nan 8.270 nan 0.000 0.482 117 W N 8.224 129.453 121.300 -0.119 0.000 2.299 117 W HA 0.308 4.965 4.660 -0.005 0.000 0.319 117 W C -1.011 175.503 176.519 -0.008 0.000 1.008 117 W CA -1.686 55.604 57.345 -0.092 0.000 1.384 117 W CB 0.541 29.956 29.460 -0.074 0.000 1.220 117 W HN 0.510 nan 8.180 nan 0.000 0.402 118 L N 5.937 127.360 121.223 0.334 0.000 2.559 118 L HA 0.171 4.505 4.340 -0.009 0.000 0.274 118 L C 1.508 178.493 176.870 0.192 0.000 1.205 118 L CA 1.464 56.467 54.840 0.271 0.000 0.907 118 L CB -0.171 42.004 42.059 0.194 0.000 1.153 118 L HN 0.839 nan 8.230 nan 0.000 0.490 119 G N 2.939 111.790 108.800 0.086 0.000 2.176 119 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.253 119 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.253 119 G C 0.612 175.406 174.900 -0.177 0.000 0.979 119 G CA 0.168 45.236 45.100 -0.054 0.000 0.641 119 G HN 0.516 nan 8.290 nan 0.000 0.530 120 I N 0.228 120.681 120.570 -0.194 0.000 3.650 120 I HA 0.176 4.340 4.170 -0.009 0.000 0.261 120 I C 1.536 177.576 176.117 -0.129 0.000 1.154 120 I CA 1.685 62.785 61.300 -0.335 0.000 1.418 120 I CB -0.587 36.947 38.000 -0.778 0.000 1.539 120 I HN 0.347 nan 8.210 nan 0.000 0.449 121 N N -0.181 118.534 118.700 0.025 0.000 2.241 121 N HA 0.153 4.888 4.740 -0.009 0.000 0.238 121 N C -0.578 175.059 175.510 0.212 0.000 1.244 121 N CA -0.144 52.959 53.050 0.089 0.000 0.880 121 N CB 0.527 39.083 38.487 0.115 0.000 1.179 121 N HN 0.112 nan 8.380 nan 0.000 0.513 122 F N 0.572 120.519 119.950 -0.005 0.000 2.619 122 F HA 0.349 4.871 4.527 -0.008 0.000 0.308 122 F C -1.049 174.746 175.800 -0.009 0.000 1.097 122 F CA -1.042 56.962 58.000 0.006 0.000 0.953 122 F CB 1.591 40.608 39.000 0.029 0.000 1.287 122 F HN -0.194 nan 8.300 nan 0.000 0.446 123 D N 2.658 122.915 120.400 -0.238 0.000 2.533 123 D HA 0.267 4.901 4.640 -0.009 0.000 0.236 123 D C 0.390 176.713 176.300 0.038 0.000 1.137 123 D CA 0.710 54.642 54.000 -0.112 0.000 0.867 123 D CB 1.144 41.840 40.800 -0.175 0.000 1.170 123 D HN 0.733 nan 8.370 nan 0.000 0.474 124 G N 0.422 109.228 108.800 0.010 0.000 2.782 124 G HA2 0.438 4.393 3.960 -0.009 0.000 0.201 124 G HA3 0.438 4.393 3.960 -0.009 0.000 0.201 124 G C 0.528 175.470 174.900 0.070 0.000 1.374 124 G CA -0.014 45.110 45.100 0.039 0.000 1.039 124 G HN 0.434 nan 8.290 nan 0.000 0.576 125 A N -1.472 121.405 122.820 0.095 0.000 2.278 125 A HA 0.291 4.606 4.320 -0.009 0.000 0.212 125 A C 0.503 178.228 177.584 0.236 0.000 1.213 125 A CA -0.074 52.048 52.037 0.141 0.000 0.840 125 A CB -0.315 18.757 19.000 0.119 0.000 0.866 125 A HN 0.410 nan 8.150 nan 0.000 0.489 126 Y N 0.789 121.084 120.300 -0.008 0.000 3.103 126 Y HA 0.467 5.013 4.550 -0.008 0.000 0.389 126 Y C 0.894 176.785 175.900 -0.016 0.000 1.082 126 Y CA -0.325 57.764 58.100 -0.018 0.000 1.987 126 Y CB -1.241 37.209 38.460 -0.017 0.000 2.096 126 Y HN 0.430 nan 8.280 nan 0.000 0.423 127 A N -0.863 122.023 122.820 0.110 0.000 2.536 127 A HA 0.475 4.790 4.320 -0.009 0.000 0.293 127 A C 0.746 178.318 177.584 -0.021 0.000 1.119 127 A CA -0.718 51.349 52.037 0.050 0.000 0.654 127 A CB 0.716 19.761 19.000 0.075 0.000 1.291 127 A HN 0.236 nan 8.150 nan 0.000 0.439 128 E N -1.083 119.079 120.200 -0.063 0.000 2.152 128 E HA 0.023 4.367 4.350 -0.009 0.000 0.192 128 E C -0.745 175.546 176.600 -0.516 0.000 0.983 128 E CA 1.298 57.535 56.400 -0.271 0.000 0.818 128 E CB 0.009 29.559 29.700 -0.250 0.000 0.758 128 E HN 0.500 nan 8.360 nan 0.000 0.467 129 Y N -1.170 119.151 120.300 0.034 0.000 2.553 129 Y HA 0.510 5.055 4.550 -0.008 0.000 0.347 129 Y C -0.557 175.370 175.900 0.045 0.000 1.019 129 Y CA -1.063 57.060 58.100 0.038 0.000 1.032 129 Y CB 2.152 40.630 38.460 0.030 0.000 1.284 129 Y HN -0.295 nan 8.280 nan 0.000 0.466 130 V N 3.826 123.877 119.914 0.228 0.000 2.932 130 V HA 0.551 4.666 4.120 -0.009 0.000 0.307 130 V C -1.694 174.496 176.094 0.160 0.000 1.147 130 V CA -0.727 61.670 62.300 0.162 0.000 0.951 130 V CB 1.945 33.847 31.823 0.133 0.000 1.031 130 V HN 0.624 nan 8.190 nan 0.000 0.426 131 I N 5.993 126.659 120.570 0.160 0.000 2.353 131 I HA 0.402 4.567 4.170 -0.009 0.000 0.293 131 I C -0.117 176.117 176.117 0.196 0.000 0.992 131 I CA -0.276 61.125 61.300 0.169 0.000 1.268 131 I CB 1.791 39.899 38.000 0.180 0.000 1.387 131 I HN 0.375 nan 8.210 nan 0.000 0.478 132 V N 9.979 129.978 119.914 0.142 0.000 2.333 132 V HA 0.182 4.297 4.120 -0.009 0.000 0.274 132 V C -1.446 174.714 176.094 0.110 0.000 1.028 132 V CA -1.263 61.107 62.300 0.115 0.000 0.851 132 V CB 1.214 33.098 31.823 0.101 0.000 1.000 132 V HN 0.586 nan 8.190 nan 0.000 0.456 133 P HA -0.193 nan 4.420 nan 0.000 0.217 133 P C 0.381 177.768 177.300 0.146 0.000 1.158 133 P CA 1.686 64.812 63.100 0.043 0.000 0.887 133 P CB 0.113 31.729 31.700 -0.140 0.000 0.792 134 H N -2.861 116.284 119.070 0.125 0.000 2.865 134 H HA 0.097 4.647 4.556 -0.010 0.000 0.362 134 H C 0.467 175.842 175.328 0.080 0.000 1.114 134 H CA -0.819 55.296 56.048 0.112 0.000 1.208 134 H CB 0.944 30.740 29.762 0.056 0.000 1.727 134 H HN -0.033 nan 8.280 nan 0.000 0.534 135 Y N 3.873 124.098 120.300 -0.126 0.000 2.403 135 Y HA -0.123 4.421 4.550 -0.010 0.000 0.291 135 Y C 2.022 177.924 175.900 0.003 0.000 1.143 135 Y CA 1.243 59.266 58.100 -0.128 0.000 1.257 135 Y CB -0.294 38.013 38.460 -0.254 0.000 0.984 135 Y HN 0.468 nan 8.280 nan 0.000 0.550 136 K N -0.472 119.869 120.400 -0.099 0.000 2.360 136 K HA -0.189 4.125 4.320 -0.009 0.000 0.201 136 K C 0.628 177.067 176.600 -0.270 0.000 1.046 136 K CA 1.444 57.560 56.287 -0.286 0.000 0.945 136 K CB -0.758 31.366 32.500 -0.627 0.000 0.750 136 K HN 0.409 nan 8.250 nan 0.000 0.464 137 Y N 1.335 121.649 120.300 0.025 0.000 2.529 137 Y HA 0.231 4.776 4.550 -0.008 0.000 0.290 137 Y C 0.907 176.881 175.900 0.123 0.000 1.177 137 Y CA -0.063 58.056 58.100 0.031 0.000 1.305 137 Y CB -0.147 38.284 38.460 -0.048 0.000 1.047 137 Y HN 0.003 nan 8.280 nan 0.000 0.522 138 M N -1.114 118.611 119.600 0.207 0.000 2.471 138 M HA 0.271 4.746 4.480 -0.009 0.000 0.309 138 M C -1.373 175.172 176.300 0.408 0.000 1.186 138 M CA -0.694 54.749 55.300 0.237 0.000 1.008 138 M CB 1.347 33.890 32.600 -0.094 0.000 1.551 138 M HN -0.000 nan 8.290 nan 0.000 0.477 139 Y N 0.944 121.439 120.300 0.324 0.000 2.331 139 Y HA 0.326 4.870 4.550 -0.010 0.000 0.326 139 Y C -0.917 175.102 175.900 0.198 0.000 1.020 139 Y CA -0.916 57.308 58.100 0.206 0.000 1.136 139 Y CB 1.216 39.645 38.460 -0.052 0.000 1.157 139 Y HN 0.490 nan 8.280 nan 0.000 0.444 140 K N 6.786 127.158 120.400 -0.047 0.000 2.412 140 K HA 0.250 4.564 4.320 -0.009 0.000 0.284 140 K C -0.760 175.904 176.600 0.107 0.000 1.046 140 K CA -0.004 56.322 56.287 0.064 0.000 0.999 140 K CB 0.462 32.936 32.500 -0.042 0.000 0.941 140 K HN 0.629 nan 8.250 nan 0.000 0.474 141 L N 3.424 124.750 121.223 0.172 0.000 2.349 141 L HA 0.240 4.574 4.340 -0.009 0.000 0.275 141 L C 1.292 178.220 176.870 0.096 0.000 1.115 141 L CA -0.165 54.773 54.840 0.165 0.000 0.820 141 L CB 0.873 43.016 42.059 0.140 0.000 1.135 141 L HN 0.646 nan 8.230 nan 0.000 0.445 142 R N 0.873 121.424 120.500 0.086 0.000 2.444 142 R HA 0.147 4.481 4.340 -0.009 0.000 0.201 142 R C 1.871 178.196 176.300 0.042 0.000 0.861 142 R CA 0.288 56.418 56.100 0.050 0.000 1.034 142 R CB 0.266 30.589 30.300 0.037 0.000 1.347 142 R HN 0.569 nan 8.270 nan 0.000 0.659 143 R N -0.420 120.108 120.500 0.048 0.000 2.191 143 R HA 0.294 4.629 4.340 -0.009 0.000 0.196 143 R C -0.171 176.148 176.300 0.032 0.000 0.991 143 R CA 0.180 56.299 56.100 0.033 0.000 1.075 143 R CB 0.318 30.634 30.300 0.027 0.000 1.040 143 R HN 0.068 nan 8.270 nan 0.000 0.526 144 L N 2.617 123.863 121.223 0.039 0.000 2.421 144 L HA 0.231 4.566 4.340 -0.009 0.000 0.263 144 L C -0.224 176.673 176.870 0.044 0.000 1.122 144 L CA -0.955 53.906 54.840 0.035 0.000 0.804 144 L CB 1.059 43.137 42.059 0.030 0.000 1.150 144 L HN 0.249 nan 8.230 nan 0.000 0.457 145 N N 0.493 119.215 118.700 0.037 0.000 2.485 145 N HA 0.405 5.139 4.740 -0.009 0.000 0.280 145 N C 0.484 176.021 175.510 0.045 0.000 1.205 145 N CA -0.210 52.863 53.050 0.039 0.000 0.959 145 N CB 1.135 39.639 38.487 0.027 0.000 1.206 145 N HN 0.604 nan 8.380 nan 0.000 0.545 146 A N 0.257 123.105 122.820 0.047 0.000 1.927 146 A HA -0.172 4.142 4.320 -0.009 0.000 0.220 146 A C 1.935 179.544 177.584 0.042 0.000 1.185 146 A CA 2.178 54.245 52.037 0.051 0.000 0.639 146 A CB -1.294 17.732 19.000 0.043 0.000 0.820 146 A HN 0.495 nan 8.150 nan 0.000 0.451 147 V N -0.052 119.878 119.914 0.028 0.000 2.427 147 V HA -0.250 3.864 4.120 -0.009 0.000 0.248 147 V C 2.330 178.438 176.094 0.024 0.000 1.051 147 V CA 2.250 64.562 62.300 0.020 0.000 1.048 147 V CB -0.831 30.998 31.823 0.010 0.000 0.666 147 V HN 0.669 nan 8.190 nan 0.000 0.456 148 E N 0.231 120.446 120.200 0.026 0.000 2.208 148 E HA -0.060 4.284 4.350 -0.009 0.000 0.193 148 E C 2.233 178.851 176.600 0.031 0.000 0.988 148 E CA 1.097 57.512 56.400 0.024 0.000 0.828 148 E CB -0.208 29.504 29.700 0.020 0.000 0.763 148 E HN 0.612 nan 8.360 nan 0.000 0.478 149 A N 1.451 124.297 122.820 0.044 0.000 1.903 149 A HA 0.155 4.470 4.320 -0.009 0.000 0.213 149 A C 2.402 180.036 177.584 0.083 0.000 1.185 149 A CA 0.968 53.041 52.037 0.060 0.000 0.628 149 A CB -0.463 18.586 19.000 0.080 0.000 0.830 149 A HN 0.244 nan 8.150 nan 0.000 0.446 150 A N 0.844 123.709 122.820 0.074 0.000 1.915 150 A HA -0.178 4.137 4.320 -0.009 0.000 0.220 150 A C 0.165 177.788 177.584 0.066 0.000 1.198 150 A CA 2.379 54.459 52.037 0.071 0.000 0.647 150 A CB -1.891 17.135 19.000 0.044 0.000 0.825 150 A HN 0.453 nan 8.150 nan 0.000 0.456 151 P HA -0.075 nan 4.420 nan 0.000 0.220 151 P C 1.105 178.456 177.300 0.084 0.000 1.148 151 P CA 0.629 63.763 63.100 0.057 0.000 0.803 151 P CB -0.082 31.645 31.700 0.045 0.000 0.782 152 L N -0.610 120.668 121.223 0.091 0.000 2.191 152 L HA -0.122 4.212 4.340 -0.009 0.000 0.212 152 L C 2.239 179.219 176.870 0.183 0.000 1.103 152 L CA 2.136 57.041 54.840 0.109 0.000 0.769 152 L CB -2.244 39.856 42.059 0.069 0.000 0.908 152 L HN 0.119 nan 8.230 nan 0.000 0.438 153 T N -5.635 109.036 114.554 0.196 0.000 3.113 153 T HA -0.121 4.223 4.350 -0.009 0.000 0.263 153 T C 1.669 176.437 174.700 0.113 0.000 1.143 153 T CA 0.915 63.107 62.100 0.153 0.000 1.090 153 T CB -0.513 68.394 68.868 0.066 0.000 0.922 153 T HN 0.416 nan 8.240 nan 0.000 0.521 154 C N -0.141 119.249 119.300 0.149 0.000 3.002 154 C HA 0.403 4.858 4.460 -0.009 0.000 0.274 154 C C 2.834 177.921 174.990 0.162 0.000 2.224 154 C CA 0.626 59.760 59.018 0.194 0.000 1.788 154 C CB 0.091 27.980 27.740 0.249 0.000 1.444 154 C HN 0.477 nan 8.230 nan 0.000 0.740 155 S N 1.028 116.812 115.700 0.140 0.000 2.399 155 S HA 0.019 4.483 4.470 -0.009 0.000 0.231 155 S C 1.777 176.443 174.600 0.109 0.000 1.022 155 S CA 1.587 59.858 58.200 0.117 0.000 0.983 155 S CB -0.692 62.565 63.200 0.095 0.000 0.803 155 S HN 0.846 nan 8.310 nan 0.000 0.480 156 G N 1.870 110.737 108.800 0.112 0.000 2.414 156 G HA2 -0.108 3.846 3.960 -0.009 0.000 0.215 156 G HA3 -0.108 3.846 3.960 -0.009 0.000 0.215 156 G C 1.337 176.321 174.900 0.140 0.000 1.188 156 G CA 0.594 45.760 45.100 0.110 0.000 0.783 156 G HN 0.475 nan 8.290 nan 0.000 0.537 157 I N 0.782 121.439 120.570 0.144 0.000 2.179 157 I HA -0.185 3.979 4.170 -0.009 0.000 0.242 157 I C 3.014 179.209 176.117 0.130 0.000 1.088 157 I CA 1.503 62.885 61.300 0.135 0.000 1.357 157 I CB -0.587 37.477 38.000 0.106 0.000 1.051 157 I HN 0.109 nan 8.210 nan 0.000 0.409 158 T N 0.075 114.698 114.554 0.116 0.000 2.652 158 T HA -0.181 4.163 4.350 -0.009 0.000 0.267 158 T C 1.904 176.664 174.700 0.100 0.000 1.039 158 T CA 2.199 64.361 62.100 0.104 0.000 1.153 158 T CB -0.373 68.564 68.868 0.114 0.000 0.863 158 T HN 0.372 nan 8.240 nan 0.000 0.428 159 T N 0.657 115.274 114.554 0.105 0.000 2.821 159 T HA -0.066 4.278 4.350 -0.009 0.000 0.267 159 T C 1.608 176.356 174.700 0.079 0.000 1.046 159 T CA 0.991 63.138 62.100 0.078 0.000 1.139 159 T CB -0.462 68.447 68.868 0.069 0.000 0.871 159 T HN 0.447 nan 8.240 nan 0.000 0.454 160 Y N 1.929 122.234 120.300 0.008 0.000 2.181 160 Y HA -0.122 4.422 4.550 -0.009 0.000 0.288 160 Y C 2.702 178.598 175.900 -0.007 0.000 1.146 160 Y CA 1.501 59.599 58.100 -0.003 0.000 1.164 160 Y CB -0.115 38.343 38.460 -0.002 0.000 0.982 160 Y HN -0.036 nan 8.280 nan 0.000 0.515 161 R N 0.029 120.623 120.500 0.157 0.000 2.092 161 R HA -0.119 4.215 4.340 -0.009 0.000 0.231 161 R C 2.314 178.610 176.300 -0.007 0.000 1.119 161 R CA 1.091 57.230 56.100 0.065 0.000 0.970 161 R CB -0.461 29.869 30.300 0.050 0.000 0.864 161 R HN 0.420 nan 8.270 nan 0.000 0.440 162 A N 0.195 123.016 122.820 0.002 0.000 1.902 162 A HA -0.101 4.213 4.320 -0.009 0.000 0.217 162 A C 2.189 179.736 177.584 -0.061 0.000 1.181 162 A CA 1.540 53.570 52.037 -0.012 0.000 0.623 162 A CB -0.445 18.558 19.000 0.005 0.000 0.818 162 A HN 0.223 nan 8.150 nan 0.000 0.443 163 V N 0.052 119.901 119.914 -0.109 0.000 2.427 163 V HA -0.217 3.898 4.120 -0.009 0.000 0.248 163 V C 2.620 178.617 176.094 -0.162 0.000 1.051 163 V CA 2.096 64.307 62.300 -0.148 0.000 1.048 163 V CB -0.810 30.891 31.823 -0.203 0.000 0.666 163 V HN 0.686 nan 8.190 nan 0.000 0.456 164 R N 0.586 120.969 120.500 -0.195 0.000 2.081 164 R HA -0.180 4.155 4.340 -0.009 0.000 0.235 164 R C 2.293 178.550 176.300 -0.071 0.000 1.131 164 R CA 1.680 57.692 56.100 -0.146 0.000 0.960 164 R CB -0.190 30.039 30.300 -0.118 0.000 0.856 164 R HN 0.422 nan 8.270 nan 0.000 0.436 165 K N -0.177 120.195 120.400 -0.048 0.000 2.283 165 K HA -0.044 4.270 4.320 -0.009 0.000 0.202 165 K C 1.762 178.341 176.600 -0.035 0.000 1.048 165 K CA 0.929 57.203 56.287 -0.021 0.000 0.948 165 K CB 0.055 32.557 32.500 0.003 0.000 0.742 165 K HN 0.246 nan 8.250 nan 0.000 0.458 166 A N 0.947 123.733 122.820 -0.057 0.000 2.168 166 A HA -0.028 4.286 4.320 -0.009 0.000 0.215 166 A C 0.580 178.131 177.584 -0.056 0.000 1.152 166 A CA 0.416 52.414 52.037 -0.064 0.000 0.716 166 A CB -0.158 18.793 19.000 -0.081 0.000 0.794 166 A HN 0.179 nan 8.150 nan 0.000 0.465 167 S N -0.976 114.694 115.700 -0.050 0.000 3.484 167 S HA -0.143 4.321 4.470 -0.009 0.000 0.384 167 S C 0.024 174.599 174.600 -0.041 0.000 0.932 167 S CA 0.677 58.852 58.200 -0.040 0.000 1.293 167 S CB -1.931 61.252 63.200 -0.029 0.000 0.919 167 S HN 0.524 nan 8.310 nan 0.000 0.540 168 L N 1.551 122.744 121.223 -0.049 0.000 2.399 168 L HA 0.721 5.056 4.340 -0.009 0.000 0.266 168 L C 0.497 177.346 176.870 -0.034 0.000 1.114 168 L CA -0.604 54.210 54.840 -0.043 0.000 0.804 168 L CB 0.902 42.930 42.059 -0.052 0.000 1.146 168 L HN 0.571 nan 8.230 nan 0.000 0.451 169 D N -0.357 120.028 120.400 -0.025 0.000 2.639 169 D HA 0.310 4.945 4.640 -0.009 0.000 0.271 169 D C -2.545 173.748 176.300 -0.012 0.000 1.254 169 D CA -1.513 52.477 54.000 -0.018 0.000 0.810 169 D CB 1.389 42.180 40.800 -0.014 0.000 1.351 169 D HN 0.029 nan 8.370 nan 0.000 0.427 170 P HA -0.099 nan 4.420 nan 0.000 0.222 170 P C 1.086 178.386 177.300 0.001 0.000 1.142 170 P CA 1.815 64.914 63.100 -0.002 0.000 0.788 170 P CB -0.037 31.662 31.700 -0.001 0.000 0.767 171 T N -5.027 109.526 114.554 -0.002 0.000 3.100 171 T HA 0.123 4.467 4.350 -0.009 0.000 0.253 171 T C 0.693 175.392 174.700 -0.002 0.000 1.118 171 T CA 0.193 62.292 62.100 -0.000 0.000 1.058 171 T CB -0.239 68.627 68.868 -0.002 0.000 0.953 171 T HN 0.056 nan 8.240 nan 0.000 0.515 172 K N 0.709 121.106 120.400 -0.005 0.000 2.211 172 K HA 0.624 4.938 4.320 -0.009 0.000 0.237 172 K C -0.820 175.778 176.600 -0.003 0.000 1.002 172 K CA -0.769 55.513 56.287 -0.008 0.000 0.885 172 K CB 1.722 34.211 32.500 -0.017 0.000 1.136 172 K HN -0.050 nan 8.250 nan 0.000 0.448 173 T N 1.481 116.030 114.554 -0.008 0.000 2.861 173 T HA 0.409 4.753 4.350 -0.009 0.000 0.287 173 T C -1.363 173.327 174.700 -0.017 0.000 1.003 173 T CA -0.697 61.401 62.100 -0.002 0.000 0.977 173 T CB 1.060 69.924 68.868 -0.006 0.000 0.996 173 T HN 0.332 nan 8.240 nan 0.000 0.448 174 L N 3.641 124.854 121.223 -0.016 0.000 2.342 174 L HA 0.890 5.224 4.340 -0.009 0.000 0.271 174 L C -1.593 175.253 176.870 -0.040 0.000 1.008 174 L CA -0.939 53.877 54.840 -0.040 0.000 0.818 174 L CB 1.544 43.575 42.059 -0.048 0.000 1.296 174 L HN 0.572 nan 8.230 nan 0.000 0.427 175 L N 5.199 126.378 121.223 -0.073 0.000 2.333 175 L HA 0.689 5.024 4.340 -0.009 0.000 0.280 175 L C -1.344 175.441 176.870 -0.142 0.000 1.004 175 L CA -0.298 54.487 54.840 -0.090 0.000 0.820 175 L CB 1.864 43.870 42.059 -0.088 0.000 1.247 175 L HN 0.430 nan 8.230 nan 0.000 0.416 176 V N 6.016 125.853 119.914 -0.129 0.000 2.347 176 V HA 0.423 4.537 4.120 -0.009 0.000 0.280 176 V C -0.028 175.954 176.094 -0.188 0.000 1.021 176 V CA -0.717 61.499 62.300 -0.141 0.000 0.847 176 V CB 1.611 33.380 31.823 -0.089 0.000 0.990 176 V HN 0.567 nan 8.190 nan 0.000 0.444 177 V N 3.947 123.716 119.914 -0.241 0.000 2.649 177 V HA 0.518 4.632 4.120 -0.009 0.000 0.292 177 V C 1.329 177.332 176.094 -0.151 0.000 1.055 177 V CA 0.653 62.774 62.300 -0.299 0.000 1.023 177 V CB 0.893 32.520 31.823 -0.326 0.000 0.992 177 V HN 1.232 nan 8.190 nan 0.000 0.480 178 G N 3.774 112.502 108.800 -0.119 0.000 2.323 178 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.292 178 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.292 178 G C 0.911 175.780 174.900 -0.052 0.000 1.040 178 G CA 0.554 45.619 45.100 -0.059 0.000 0.942 178 G HN 1.482 nan 8.290 nan 0.000 0.506 179 A N -0.676 122.108 122.820 -0.060 0.000 2.186 179 A HA 0.312 4.627 4.320 -0.009 0.000 0.219 179 A C 2.446 180.014 177.584 -0.027 0.000 1.159 179 A CA 2.153 54.163 52.037 -0.045 0.000 0.680 179 A CB -0.174 18.799 19.000 -0.045 0.000 0.787 179 A HN 1.615 nan 8.150 nan 0.000 0.467 180 G N -1.025 107.762 108.800 -0.022 0.000 3.042 180 G HA2 0.403 4.357 3.960 -0.009 0.000 0.212 180 G HA3 0.403 4.357 3.960 -0.009 0.000 0.212 180 G C 0.725 175.618 174.900 -0.013 0.000 1.166 180 G CA 0.579 45.671 45.100 -0.014 0.000 0.767 180 G HN 0.698 nan 8.290 nan 0.000 0.546 181 G N -0.584 108.206 108.800 -0.016 0.000 2.543 181 G HA2 0.425 4.380 3.960 -0.009 0.000 0.290 181 G HA3 0.425 4.380 3.960 -0.009 0.000 0.290 181 G C 1.251 176.147 174.900 -0.007 0.000 1.310 181 G CA 0.148 45.240 45.100 -0.013 0.000 1.025 181 G HN 0.163 nan 8.290 nan 0.000 0.502 182 G N -0.644 108.155 108.800 -0.003 0.000 2.480 182 G HA2 -0.166 3.789 3.960 -0.009 0.000 0.216 182 G HA3 -0.166 3.789 3.960 -0.009 0.000 0.216 182 G C 1.651 176.557 174.900 0.010 0.000 1.200 182 G CA 0.946 46.050 45.100 0.006 0.000 0.782 182 G HN 0.345 nan 8.290 nan 0.000 0.554 183 L N 1.629 122.858 121.223 0.011 0.000 2.093 183 L HA 0.117 4.452 4.340 -0.009 0.000 0.208 183 L C 3.074 179.946 176.870 0.003 0.000 1.085 183 L CA 1.586 56.436 54.840 0.016 0.000 0.755 183 L CB -1.220 40.851 42.059 0.020 0.000 0.904 183 L HN 0.271 nan 8.230 nan 0.000 0.435 184 G N -1.190 107.604 108.800 -0.009 0.000 2.421 184 G HA2 -0.290 3.664 3.960 -0.009 0.000 0.216 184 G HA3 -0.290 3.664 3.960 -0.009 0.000 0.216 184 G C 1.612 176.501 174.900 -0.018 0.000 1.171 184 G CA 1.441 46.528 45.100 -0.021 0.000 0.775 184 G HN 0.462 nan 8.290 nan 0.000 0.543 185 T N -1.352 113.196 114.554 -0.011 0.000 2.821 185 T HA -0.064 4.281 4.350 -0.009 0.000 0.267 185 T C 2.348 177.046 174.700 -0.003 0.000 1.046 185 T CA 1.517 63.612 62.100 -0.008 0.000 1.139 185 T CB -0.217 68.648 68.868 -0.005 0.000 0.871 185 T HN 0.226 nan 8.240 nan 0.000 0.454 186 M N 1.168 120.771 119.600 0.005 0.000 2.175 186 M HA 0.115 4.589 4.480 -0.009 0.000 0.264 186 M C 2.562 178.867 176.300 0.009 0.000 1.063 186 M CA 1.646 56.954 55.300 0.014 0.000 1.119 186 M CB -0.416 32.201 32.600 0.028 0.000 1.377 186 M HN 0.421 nan 8.290 nan 0.000 0.415 187 A N -0.454 122.365 122.820 -0.001 0.000 1.902 187 A HA -0.103 4.212 4.320 -0.009 0.000 0.217 187 A C 2.019 179.587 177.584 -0.027 0.000 1.181 187 A CA 1.771 53.798 52.037 -0.017 0.000 0.623 187 A CB -1.065 17.918 19.000 -0.028 0.000 0.818 187 A HN 0.399 nan 8.150 nan 0.000 0.443 188 V N 0.086 119.985 119.914 -0.024 0.000 2.295 188 V HA -0.327 3.787 4.120 -0.009 0.000 0.246 188 V C 2.661 178.743 176.094 -0.020 0.000 1.049 188 V CA 2.282 64.567 62.300 -0.026 0.000 1.024 188 V CB -0.959 30.851 31.823 -0.023 0.000 0.648 188 V HN 0.644 nan 8.190 nan 0.000 0.447 189 Q N -0.496 119.297 119.800 -0.012 0.000 2.050 189 Q HA -0.174 4.161 4.340 -0.009 0.000 0.202 189 Q C 2.280 178.277 176.000 -0.004 0.000 0.980 189 Q CA 1.899 57.699 55.803 -0.006 0.000 0.840 189 Q CB -0.264 28.476 28.738 0.002 0.000 0.898 189 Q HN 0.581 nan 8.270 nan 0.000 0.424 190 I N 0.667 121.236 120.570 -0.002 0.000 2.179 190 I HA -0.271 3.893 4.170 -0.009 0.000 0.242 190 I C 2.464 178.554 176.117 -0.045 0.000 1.088 190 I CA 0.994 62.290 61.300 -0.007 0.000 1.357 190 I CB -0.458 37.536 38.000 -0.009 0.000 1.051 190 I HN 0.159 nan 8.210 nan 0.000 0.409 191 A N 0.780 123.567 122.820 -0.055 0.000 1.933 191 A HA -0.275 4.040 4.320 -0.009 0.000 0.218 191 A C 2.320 179.879 177.584 -0.042 0.000 1.175 191 A CA 2.126 54.126 52.037 -0.062 0.000 0.628 191 A CB -0.502 18.463 19.000 -0.057 0.000 0.814 191 A HN 0.384 nan 8.150 nan 0.000 0.444 192 K N -0.366 120.016 120.400 -0.030 0.000 2.155 192 K HA 0.120 4.434 4.320 -0.009 0.000 0.203 192 K C 1.813 178.403 176.600 -0.017 0.000 1.052 192 K CA 1.204 57.478 56.287 -0.022 0.000 0.948 192 K CB -0.270 32.218 32.500 -0.020 0.000 0.728 192 K HN 0.313 nan 8.250 nan 0.000 0.448 193 A N 0.255 123.067 122.820 -0.013 0.000 2.072 193 A HA 0.039 4.353 4.320 -0.009 0.000 0.216 193 A C 1.779 179.361 177.584 -0.003 0.000 1.156 193 A CA 1.022 53.058 52.037 -0.003 0.000 0.701 193 A CB -0.017 18.989 19.000 0.011 0.000 0.816 193 A HN 0.269 nan 8.150 nan 0.000 0.458 194 V N -3.010 116.892 119.914 -0.021 0.000 3.477 194 V HA 0.228 4.343 4.120 -0.009 0.000 0.297 194 V C 1.204 177.274 176.094 -0.040 0.000 1.433 194 V CA 1.272 63.554 62.300 -0.029 0.000 1.052 194 V CB -0.060 31.725 31.823 -0.063 0.000 0.895 194 V HN 0.568 nan 8.190 nan 0.000 0.438 195 S N -0.954 114.723 115.700 -0.039 0.000 2.727 195 S HA 0.469 4.934 4.470 -0.009 0.000 0.249 195 S C 1.822 176.408 174.600 -0.023 0.000 1.079 195 S CA 1.108 59.287 58.200 -0.036 0.000 0.912 195 S CB 0.694 63.865 63.200 -0.048 0.000 0.861 195 S HN 1.844 nan 8.310 nan 0.000 0.484 196 G N 1.670 110.459 108.800 -0.018 0.000 2.179 196 G HA2 -0.085 3.870 3.960 -0.009 0.000 0.260 196 G HA3 -0.085 3.870 3.960 -0.009 0.000 0.260 196 G C 0.371 175.267 174.900 -0.007 0.000 0.977 196 G CA 0.192 45.286 45.100 -0.011 0.000 0.641 196 G HN 1.363 nan 8.290 nan 0.000 0.533 197 A N -0.123 122.690 122.820 -0.011 0.000 2.313 197 A HA 0.715 5.030 4.320 -0.009 0.000 0.261 197 A C 0.819 178.409 177.584 0.011 0.000 1.090 197 A CA 0.927 52.962 52.037 -0.003 0.000 0.807 197 A CB 0.356 19.348 19.000 -0.015 0.000 1.055 197 A HN 0.768 nan 8.150 nan 0.000 0.492 198 T N 1.515 116.088 114.554 0.032 0.000 2.884 198 T HA 0.447 4.791 4.350 -0.009 0.000 0.298 198 T C -0.054 174.688 174.700 0.070 0.000 0.998 198 T CA 0.577 62.721 62.100 0.075 0.000 1.124 198 T CB -0.115 68.827 68.868 0.123 0.000 0.931 198 T HN 0.362 nan 8.240 nan 0.000 0.531 199 I N 3.925 124.544 120.570 0.081 0.000 2.406 199 I HA 0.458 4.623 4.170 -0.009 0.000 0.290 199 I C -0.350 175.834 176.117 0.111 0.000 0.999 199 I CA -0.755 60.579 61.300 0.057 0.000 1.124 199 I CB 1.493 39.499 38.000 0.011 0.000 1.289 199 I HN 0.436 nan 8.210 nan 0.000 0.441 200 I N 5.045 125.665 120.570 0.084 0.000 2.378 200 I HA 0.517 4.682 4.170 -0.009 0.000 0.291 200 I C 0.441 176.573 176.117 0.025 0.000 0.992 200 I CA -0.407 60.954 61.300 0.101 0.000 1.154 200 I CB 1.889 39.927 38.000 0.063 0.000 1.315 200 I HN 0.632 nan 8.210 nan 0.000 0.448 201 G N 4.983 113.800 108.800 0.028 0.000 2.415 201 G HA2 0.589 4.543 3.960 -0.009 0.000 0.327 201 G HA3 0.589 4.543 3.960 -0.009 0.000 0.327 201 G C -1.478 173.414 174.900 -0.014 0.000 1.182 201 G CA -0.499 44.592 45.100 -0.015 0.000 0.924 201 G HN 0.389 nan 8.290 nan 0.000 0.470 202 V N 1.927 121.808 119.914 -0.056 0.000 2.656 202 V HA 0.769 4.884 4.120 -0.009 0.000 0.307 202 V C -1.397 174.676 176.094 -0.035 0.000 1.051 202 V CA -0.675 61.605 62.300 -0.034 0.000 0.893 202 V CB 2.012 33.803 31.823 -0.053 0.000 0.999 202 V HN 0.814 nan 8.190 nan 0.000 0.426 203 D N 2.086 122.490 120.400 0.007 0.000 2.752 203 D HA 0.400 5.035 4.640 -0.009 0.000 0.313 203 D C 0.078 176.399 176.300 0.034 0.000 1.225 203 D CA 0.340 54.346 54.000 0.011 0.000 0.976 203 D CB 2.584 43.384 40.800 -0.000 0.000 1.443 203 D HN 0.542 nan 8.370 nan 0.000 0.515 204 V N -1.548 118.383 119.914 0.028 0.000 3.528 204 V HA 0.524 4.638 4.120 -0.009 0.000 0.294 204 V C 0.388 176.496 176.094 0.022 0.000 1.404 204 V CA 0.058 62.377 62.300 0.032 0.000 1.065 204 V CB 0.099 31.942 31.823 0.034 0.000 0.904 204 V HN 0.245 nan 8.190 nan 0.000 0.435 205 R N 0.124 120.633 120.500 0.015 0.000 2.686 205 R HA 0.462 4.796 4.340 -0.009 0.000 0.283 205 R C 0.384 176.690 176.300 0.010 0.000 0.978 205 R CA -0.549 55.558 56.100 0.011 0.000 0.897 205 R CB 2.334 32.638 30.300 0.006 0.000 1.192 205 R HN 0.125 nan 8.270 nan 0.000 0.457 206 E N 1.380 121.586 120.200 0.010 0.000 2.147 206 E HA -0.284 4.061 4.350 -0.009 0.000 0.199 206 E C 0.591 177.195 176.600 0.006 0.000 1.005 206 E CA 1.932 58.337 56.400 0.009 0.000 0.810 206 E CB 0.348 30.053 29.700 0.008 0.000 0.736 206 E HN 0.471 nan 8.360 nan 0.000 0.460 207 E N 0.204 120.406 120.200 0.004 0.000 2.047 207 E HA -0.139 4.206 4.350 -0.009 0.000 0.191 207 E C 1.846 178.446 176.600 0.000 0.000 0.987 207 E CA 1.193 57.594 56.400 0.002 0.000 0.799 207 E CB -0.348 29.352 29.700 0.001 0.000 0.752 207 E HN 0.300 nan 8.360 nan 0.000 0.449 208 A N 0.877 123.697 122.820 0.001 0.000 1.873 208 A HA -0.132 4.182 4.320 -0.009 0.000 0.215 208 A C 2.511 180.095 177.584 -0.001 0.000 1.186 208 A CA 1.390 53.426 52.037 -0.002 0.000 0.616 208 A CB -0.855 18.143 19.000 -0.002 0.000 0.823 208 A HN 0.144 nan 8.150 nan 0.000 0.442 209 V N 0.141 120.058 119.914 0.004 0.000 2.392 209 V HA -0.259 3.856 4.120 -0.009 0.000 0.249 209 V C 2.608 178.703 176.094 0.003 0.000 1.059 209 V CA 2.476 64.779 62.300 0.007 0.000 1.051 209 V CB -0.715 31.117 31.823 0.014 0.000 0.658 209 V HN 0.677 nan 8.190 nan 0.000 0.455 210 E N 0.499 120.700 120.200 0.001 0.000 2.106 210 E HA -0.109 4.236 4.350 -0.009 0.000 0.192 210 E C 2.170 178.767 176.600 -0.005 0.000 0.984 210 E CA 1.425 57.824 56.400 -0.002 0.000 0.806 210 E CB -0.483 29.216 29.700 -0.001 0.000 0.750 210 E HN 0.516 nan 8.360 nan 0.000 0.458 211 A N 0.669 123.486 122.820 -0.005 0.000 1.933 211 A HA -0.050 4.264 4.320 -0.009 0.000 0.218 211 A C 2.401 179.980 177.584 -0.009 0.000 1.175 211 A CA 1.938 53.971 52.037 -0.006 0.000 0.628 211 A CB -0.894 18.103 19.000 -0.006 0.000 0.814 211 A HN 0.349 nan 8.150 nan 0.000 0.444 212 A N -0.148 122.667 122.820 -0.009 0.000 1.902 212 A HA -0.154 4.161 4.320 -0.009 0.000 0.217 212 A C 2.074 179.650 177.584 -0.014 0.000 1.181 212 A CA 2.323 54.353 52.037 -0.012 0.000 0.623 212 A CB -0.387 18.607 19.000 -0.010 0.000 0.818 212 A HN 0.441 nan 8.150 nan 0.000 0.443 213 K N -0.027 120.365 120.400 -0.013 0.000 2.057 213 K HA -0.060 4.254 4.320 -0.009 0.000 0.206 213 K C 2.022 178.608 176.600 -0.023 0.000 1.050 213 K CA 1.589 57.864 56.287 -0.021 0.000 0.935 213 K CB -0.296 32.193 32.500 -0.019 0.000 0.715 213 K HN 0.375 nan 8.250 nan 0.000 0.439 214 R N -0.502 119.988 120.500 -0.017 0.000 2.189 214 R HA 0.053 4.387 4.340 -0.009 0.000 0.223 214 R C 1.984 178.275 176.300 -0.016 0.000 1.092 214 R CA 1.045 57.136 56.100 -0.016 0.000 0.989 214 R CB -0.240 30.053 30.300 -0.011 0.000 0.876 214 R HN 0.276 nan 8.270 nan 0.000 0.457 215 A N -0.640 122.171 122.820 -0.015 0.000 2.119 215 A HA 0.149 4.464 4.320 -0.009 0.000 0.217 215 A C 1.464 179.037 177.584 -0.018 0.000 1.153 215 A CA 1.199 53.228 52.037 -0.014 0.000 0.692 215 A CB -0.047 18.945 19.000 -0.013 0.000 0.799 215 A HN 0.435 nan 8.150 nan 0.000 0.458 216 G N -2.704 106.081 108.800 -0.024 0.000 2.183 216 G HA2 0.237 4.192 3.960 -0.009 0.000 0.168 216 G HA3 0.237 4.192 3.960 -0.009 0.000 0.168 216 G C 0.323 175.200 174.900 -0.039 0.000 1.008 216 G CA 0.018 45.099 45.100 -0.031 0.000 0.677 216 G HN 1.411 nan 8.290 nan 0.000 0.498 217 A N 0.435 123.234 122.820 -0.034 0.000 2.498 217 A HA 0.489 4.803 4.320 -0.009 0.000 0.239 217 A C 1.228 178.766 177.584 -0.076 0.000 1.068 217 A CA 0.976 52.994 52.037 -0.031 0.000 0.766 217 A CB 0.298 19.291 19.000 -0.012 0.000 1.003 217 A HN 0.196 nan 8.150 nan 0.000 0.497 218 D N -0.113 120.230 120.400 -0.096 0.000 2.234 218 D HA 0.055 4.689 4.640 -0.009 0.000 0.205 218 D C -0.511 175.438 176.300 -0.584 0.000 0.962 218 D CA 1.717 55.537 54.000 -0.299 0.000 0.855 218 D CB 0.055 40.704 40.800 -0.251 0.000 0.951 218 D HN 0.619 nan 8.370 nan 0.000 0.500 219 Y N -0.714 119.580 120.300 -0.010 0.000 2.534 219 Y HA 0.370 4.915 4.550 -0.009 0.000 0.345 219 Y C -0.213 175.682 175.900 -0.008 0.000 1.031 219 Y CA -1.324 56.773 58.100 -0.005 0.000 1.022 219 Y CB 2.180 40.639 38.460 -0.002 0.000 1.292 219 Y HN -0.337 nan 8.280 nan 0.000 0.459 220 V N 0.836 120.833 119.914 0.140 0.000 2.876 220 V HA 0.771 4.886 4.120 -0.009 0.000 0.312 220 V C -0.916 175.227 176.094 0.081 0.000 1.085 220 V CA -1.013 61.334 62.300 0.079 0.000 0.945 220 V CB 2.189 34.034 31.823 0.037 0.000 1.017 220 V HN 0.698 nan 8.190 nan 0.000 0.428 221 I N 2.724 123.331 120.570 0.062 0.000 2.608 221 I HA 0.498 4.662 4.170 -0.009 0.000 0.295 221 I C -0.836 175.314 176.117 0.054 0.000 1.049 221 I CA -0.553 60.785 61.300 0.063 0.000 1.063 221 I CB 2.372 40.415 38.000 0.073 0.000 1.248 221 I HN 0.737 nan 8.210 nan 0.000 0.424 222 N N 4.105 122.837 118.700 0.052 0.000 2.558 222 N HA 0.337 5.072 4.740 -0.009 0.000 0.242 222 N C 0.493 176.037 175.510 0.057 0.000 0.979 222 N CA -0.224 52.854 53.050 0.047 0.000 0.931 222 N CB 1.842 40.351 38.487 0.036 0.000 1.122 222 N HN 0.788 nan 8.380 nan 0.000 0.508 223 A N 2.397 125.263 122.820 0.076 0.000 2.186 223 A HA -0.083 4.232 4.320 -0.009 0.000 0.219 223 A C 1.792 179.411 177.584 0.059 0.000 1.159 223 A CA 1.289 53.379 52.037 0.089 0.000 0.680 223 A CB -0.074 19.009 19.000 0.138 0.000 0.787 223 A HN 0.607 nan 8.150 nan 0.000 0.467 224 S N -1.076 114.652 115.700 0.046 0.000 2.501 224 S HA 0.111 4.575 4.470 -0.009 0.000 0.220 224 S C 1.436 176.053 174.600 0.027 0.000 0.997 224 S CA 0.773 58.993 58.200 0.033 0.000 0.919 224 S CB 0.049 63.266 63.200 0.027 0.000 0.778 224 S HN 0.515 nan 8.310 nan 0.000 0.523 225 M N 0.393 120.010 119.600 0.030 0.000 2.304 225 M HA 0.363 4.837 4.480 -0.009 0.000 0.281 225 M C -0.059 176.257 176.300 0.027 0.000 1.014 225 M CA 0.472 55.787 55.300 0.025 0.000 1.054 225 M CB 0.040 32.654 32.600 0.024 0.000 1.551 225 M HN 0.176 nan 8.290 nan 0.000 0.548 226 Q N -0.335 119.485 119.800 0.034 0.000 2.544 226 Q HA 0.313 4.647 4.340 -0.009 0.000 0.291 226 Q C -1.097 174.926 176.000 0.038 0.000 1.068 226 Q CA -0.836 54.988 55.803 0.034 0.000 0.785 226 Q CB 2.034 30.796 28.738 0.040 0.000 1.481 226 Q HN -0.126 nan 8.270 nan 0.000 0.430 227 D N 1.839 122.259 120.400 0.033 0.000 2.428 227 D HA 0.159 4.794 4.640 -0.009 0.000 0.221 227 D C -1.632 174.696 176.300 0.047 0.000 1.123 227 D CA -2.251 51.767 54.000 0.030 0.000 0.869 227 D CB 1.135 41.945 40.800 0.017 0.000 1.032 227 D HN 0.165 nan 8.370 nan 0.000 0.506 228 P HA -0.212 nan 4.420 nan 0.000 0.216 228 P C 1.771 179.135 177.300 0.107 0.000 1.154 228 P CA 1.002 64.178 63.100 0.127 0.000 0.865 228 P CB 0.452 32.303 31.700 0.252 0.000 0.789 229 L N -0.738 120.528 121.223 0.070 0.000 2.017 229 L HA -0.138 4.197 4.340 -0.009 0.000 0.208 229 L C 2.905 179.797 176.870 0.037 0.000 1.073 229 L CA 1.675 56.548 54.840 0.055 0.000 0.745 229 L CB -1.354 40.719 42.059 0.023 0.000 0.894 229 L HN -0.043 nan 8.230 nan 0.000 0.432 230 A N -0.188 122.647 122.820 0.026 0.000 1.877 230 A HA -0.188 4.127 4.320 -0.009 0.000 0.216 230 A C 2.221 179.812 177.584 0.012 0.000 1.186 230 A CA 1.489 53.536 52.037 0.016 0.000 0.620 230 A CB -0.356 18.652 19.000 0.013 0.000 0.822 230 A HN 0.349 nan 8.150 nan 0.000 0.443 231 E N 0.048 120.260 120.200 0.020 0.000 2.077 231 E HA -0.145 4.200 4.350 -0.009 0.000 0.193 231 E C 1.990 178.579 176.600 -0.017 0.000 0.989 231 E CA 1.133 57.537 56.400 0.007 0.000 0.800 231 E CB -0.500 29.215 29.700 0.026 0.000 0.746 231 E HN 0.734 nan 8.360 nan 0.000 0.452 232 I N 0.807 121.380 120.570 0.006 0.000 2.226 232 I HA -0.268 3.897 4.170 -0.009 0.000 0.245 232 I C 2.762 178.861 176.117 -0.030 0.000 1.100 232 I CA 1.114 62.407 61.300 -0.013 0.000 1.374 232 I CB -0.242 37.783 38.000 0.041 0.000 1.057 232 I HN 0.028 nan 8.210 nan 0.000 0.413 233 R N 1.081 121.576 120.500 -0.008 0.000 2.096 233 R HA -0.231 4.103 4.340 -0.009 0.000 0.235 233 R C 2.422 178.702 176.300 -0.033 0.000 1.127 233 R CA 1.540 57.632 56.100 -0.013 0.000 0.968 233 R CB -0.151 30.150 30.300 0.001 0.000 0.861 233 R HN 0.097 nan 8.270 nan 0.000 0.440 234 R N 0.944 121.420 120.500 -0.040 0.000 2.062 234 R HA 0.025 4.359 4.340 -0.009 0.000 0.229 234 R C 2.064 178.306 176.300 -0.097 0.000 1.128 234 R CA 1.787 57.856 56.100 -0.051 0.000 0.960 234 R CB -0.671 29.606 30.300 -0.039 0.000 0.855 234 R HN 0.347 nan 8.270 nan 0.000 0.432 235 I N 0.419 120.893 120.570 -0.159 0.000 2.194 235 I HA -0.281 3.884 4.170 -0.009 0.000 0.246 235 I C 1.502 177.482 176.117 -0.228 0.000 1.093 235 I CA 2.072 63.186 61.300 -0.310 0.000 1.355 235 I CB -0.513 37.193 38.000 -0.490 0.000 1.046 235 I HN 0.399 nan 8.210 nan 0.000 0.413 236 T N -2.420 112.049 114.554 -0.141 0.000 3.235 236 T HA 0.147 4.491 4.350 -0.009 0.000 0.251 236 T C 0.467 175.135 174.700 -0.053 0.000 1.060 236 T CA -0.273 61.775 62.100 -0.087 0.000 0.949 236 T CB -0.376 68.458 68.868 -0.058 0.000 1.020 236 T HN 0.429 nan 8.240 nan 0.000 0.564 237 E N 0.809 120.977 120.200 -0.053 0.000 2.360 237 E HA -0.239 4.106 4.350 -0.009 0.000 0.238 237 E C 0.361 176.949 176.600 -0.019 0.000 1.186 237 E CA 0.314 56.695 56.400 -0.031 0.000 0.719 237 E CB -2.210 27.476 29.700 -0.023 0.000 1.236 237 E HN 0.631 nan 8.360 nan 0.000 0.386 238 S N -2.458 113.231 115.700 -0.018 0.000 2.929 238 S HA -0.310 4.155 4.470 -0.009 0.000 0.271 238 S C 1.232 175.831 174.600 -0.001 0.000 1.295 238 S CA 1.826 60.022 58.200 -0.007 0.000 1.277 238 S CB -0.710 62.489 63.200 -0.003 0.000 1.557 238 S HN 0.533 nan 8.310 nan 0.000 0.666 239 K N 1.485 121.881 120.400 -0.007 0.000 2.167 239 K HA 0.262 4.577 4.320 -0.009 0.000 0.203 239 K C 1.167 177.769 176.600 0.004 0.000 1.052 239 K CA 1.147 57.433 56.287 -0.002 0.000 0.956 239 K CB -0.166 32.330 32.500 -0.007 0.000 0.735 239 K HN 0.779 nan 8.250 nan 0.000 0.451 240 G N 0.354 109.154 108.800 0.001 0.000 2.710 240 G HA2 -0.202 3.753 3.960 -0.009 0.000 0.668 240 G HA3 -0.202 3.753 3.960 -0.009 0.000 0.668 240 G C -0.550 174.351 174.900 0.002 0.000 1.320 240 G CA -0.403 44.704 45.100 0.013 0.000 0.860 240 G HN 0.373 nan 8.290 nan 0.000 0.538 241 V N -2.261 117.658 119.914 0.009 0.000 2.743 241 V HA 0.683 4.797 4.120 -0.009 0.000 0.301 241 V C 0.959 177.044 176.094 -0.015 0.000 1.057 241 V CA 0.355 62.650 62.300 -0.007 0.000 1.006 241 V CB 1.859 33.676 31.823 -0.009 0.000 1.024 241 V HN 0.721 nan 8.190 nan 0.000 0.473 242 D N 2.099 122.484 120.400 -0.025 0.000 2.317 242 D HA 0.309 4.943 4.640 -0.009 0.000 0.211 242 D C 0.643 176.913 176.300 -0.050 0.000 0.966 242 D CA 1.588 55.568 54.000 -0.033 0.000 0.876 242 D CB 0.959 41.742 40.800 -0.029 0.000 0.927 242 D HN 0.924 nan 8.370 nan 0.000 0.519 243 A N 0.170 122.954 122.820 -0.060 0.000 2.589 243 A HA 0.522 4.837 4.320 -0.009 0.000 0.296 243 A C -1.374 176.133 177.584 -0.129 0.000 1.062 243 A CA -0.559 51.422 52.037 -0.093 0.000 0.686 243 A CB 1.838 20.785 19.000 -0.088 0.000 1.282 243 A HN -0.087 nan 8.150 nan 0.000 0.404 244 V N 2.069 121.849 119.914 -0.223 0.000 2.638 244 V HA 0.494 4.608 4.120 -0.009 0.000 0.306 244 V C -0.729 175.109 176.094 -0.426 0.000 1.052 244 V CA -0.200 61.889 62.300 -0.350 0.000 0.885 244 V CB 1.724 33.217 31.823 -0.551 0.000 0.999 244 V HN 0.727 nan 8.190 nan 0.000 0.424 245 I N 3.736 124.122 120.570 -0.307 0.000 2.354 245 I HA 0.378 4.542 4.170 -0.009 0.000 0.286 245 I C -0.745 175.245 176.117 -0.212 0.000 1.007 245 I CA -0.166 61.000 61.300 -0.223 0.000 1.167 245 I CB 1.530 39.452 38.000 -0.130 0.000 1.320 245 I HN 0.538 nan 8.210 nan 0.000 0.458 246 D N 8.453 128.748 120.400 -0.174 0.000 2.477 246 D HA 0.318 4.952 4.640 -0.009 0.000 0.239 246 D C -0.576 175.785 176.300 0.102 0.000 1.102 246 D CA -0.317 53.672 54.000 -0.018 0.000 0.901 246 D CB 0.649 41.531 40.800 0.137 0.000 1.026 246 D HN 0.320 nan 8.370 nan 0.000 0.515 247 L N 3.432 124.680 121.223 0.042 0.000 2.319 247 L HA 0.249 4.583 4.340 -0.009 0.000 0.280 247 L C 1.063 177.950 176.870 0.029 0.000 1.099 247 L CA -0.489 54.383 54.840 0.054 0.000 0.828 247 L CB 0.423 42.494 42.059 0.020 0.000 1.150 247 L HN 0.382 nan 8.230 nan 0.000 0.442 248 N N 2.737 121.438 118.700 0.001 0.000 2.681 248 N HA -0.230 4.504 4.740 -0.009 0.000 0.259 248 N C -0.519 174.880 175.510 -0.185 0.000 1.066 248 N CA 0.484 53.444 53.050 -0.150 0.000 0.717 248 N CB -0.573 37.843 38.487 -0.118 0.000 0.885 248 N HN 0.592 nan 8.380 nan 0.000 0.547 249 Y N -0.382 119.974 120.300 0.094 0.000 2.394 249 Y HA 0.443 4.988 4.550 -0.008 0.000 0.351 249 Y C 1.077 177.006 175.900 0.050 0.000 1.272 249 Y CA -0.272 57.899 58.100 0.118 0.000 1.508 249 Y CB 0.302 38.880 38.460 0.198 0.000 1.369 249 Y HN 0.276 nan 8.280 nan 0.000 0.639 250 S N -0.809 115.041 115.700 0.249 0.000 2.685 250 S HA 0.255 4.720 4.470 -0.009 0.000 0.282 250 S C 0.529 175.290 174.600 0.269 0.000 1.159 250 S CA -0.391 57.817 58.200 0.013 0.000 0.833 250 S CB 1.556 64.621 63.200 -0.226 0.000 1.151 250 S HN 0.912 nan 8.310 nan 0.000 0.485 251 E N 0.795 121.155 120.200 0.268 0.000 2.160 251 E HA -0.182 4.163 4.350 -0.009 0.000 0.195 251 E C 1.674 178.375 176.600 0.168 0.000 0.991 251 E CA 1.232 57.795 56.400 0.272 0.000 0.810 251 E CB -0.133 29.739 29.700 0.287 0.000 0.742 251 E HN 0.636 nan 8.360 nan 0.000 0.466 252 K N -0.256 120.216 120.400 0.119 0.000 1.984 252 K HA -0.138 4.177 4.320 -0.009 0.000 0.209 252 K C 2.415 179.086 176.600 0.117 0.000 1.046 252 K CA 2.051 58.391 56.287 0.088 0.000 0.934 252 K CB -0.263 32.273 32.500 0.060 0.000 0.717 252 K HN 0.290 nan 8.250 nan 0.000 0.438 253 T N 0.073 114.748 114.554 0.202 0.000 2.720 253 T HA -0.157 4.188 4.350 -0.009 0.000 0.268 253 T C 1.933 176.824 174.700 0.318 0.000 1.037 253 T CA 1.278 63.597 62.100 0.365 0.000 1.144 253 T CB -0.541 68.591 68.868 0.439 0.000 0.864 253 T HN 0.153 nan 8.240 nan 0.000 0.444 254 L N 1.871 123.225 121.223 0.219 0.000 2.265 254 L HA -0.016 4.318 4.340 -0.009 0.000 0.215 254 L C 3.033 179.919 176.870 0.027 0.000 1.117 254 L CA 1.402 56.275 54.840 0.055 0.000 0.782 254 L CB -0.661 41.397 42.059 -0.002 0.000 0.914 254 L HN 0.547 nan 8.230 nan 0.000 0.441 255 S N -2.075 113.668 115.700 0.072 0.000 2.503 255 S HA 0.046 4.511 4.470 -0.009 0.000 0.217 255 S C 1.543 176.160 174.600 0.028 0.000 0.999 255 S CA 0.081 58.320 58.200 0.065 0.000 0.914 255 S CB 0.242 63.478 63.200 0.060 0.000 0.782 255 S HN 0.131 nan 8.310 nan 0.000 0.520 256 V N 0.014 119.908 119.914 -0.033 0.000 2.602 256 V HA 0.153 4.268 4.120 -0.009 0.000 0.235 256 V C 1.884 177.868 176.094 -0.183 0.000 1.087 256 V CA 0.707 62.892 62.300 -0.192 0.000 1.117 256 V CB -1.007 30.532 31.823 -0.474 0.000 0.820 256 V HN 0.380 nan 8.190 nan 0.000 0.490 257 Y N 0.632 121.049 120.300 0.196 0.000 2.403 257 Y HA -0.049 4.496 4.550 -0.009 0.000 0.291 257 Y C -0.271 175.826 175.900 0.329 0.000 1.143 257 Y CA 0.784 59.048 58.100 0.273 0.000 1.257 257 Y CB -2.042 36.625 38.460 0.346 0.000 0.984 257 Y HN 0.383 nan 8.280 nan 0.000 0.550 258 P HA -0.135 nan 4.420 nan 0.000 0.222 258 P C 0.942 178.375 177.300 0.222 0.000 1.147 258 P CA 1.631 64.835 63.100 0.173 0.000 0.790 258 P CB -0.013 31.652 31.700 -0.057 0.000 0.780 259 K N -0.606 119.936 120.400 0.237 0.000 2.362 259 K HA 0.023 4.337 4.320 -0.009 0.000 0.200 259 K C 1.805 178.498 176.600 0.154 0.000 1.046 259 K CA 1.056 57.463 56.287 0.200 0.000 0.952 259 K CB -0.299 32.275 32.500 0.124 0.000 0.753 259 K HN 0.085 nan 8.250 nan 0.000 0.466 260 A N 0.989 123.915 122.820 0.177 0.000 2.218 260 A HA 0.097 4.412 4.320 -0.009 0.000 0.209 260 A C 0.729 178.380 177.584 0.112 0.000 1.168 260 A CA -0.033 52.094 52.037 0.150 0.000 0.804 260 A CB -0.163 18.963 19.000 0.210 0.000 0.834 260 A HN 0.108 nan 8.150 nan 0.000 0.482 261 L N 0.752 122.043 121.223 0.114 0.000 2.490 261 L HA 0.295 4.630 4.340 -0.009 0.000 0.274 261 L C 0.933 177.825 176.870 0.036 0.000 1.201 261 L CA -0.382 54.491 54.840 0.056 0.000 0.869 261 L CB 0.593 42.657 42.059 0.009 0.000 1.123 261 L HN 0.324 nan 8.230 nan 0.000 0.484 262 A N 4.483 127.311 122.820 0.013 0.000 2.246 262 A HA 0.385 4.700 4.320 -0.009 0.000 0.291 262 A C 0.004 177.589 177.584 0.001 0.000 1.103 262 A CA -0.604 51.439 52.037 0.009 0.000 0.844 262 A CB 0.343 19.342 19.000 -0.001 0.000 1.136 262 A HN 0.704 nan 8.150 nan 0.000 0.500 263 K N 0.300 120.703 120.400 0.005 0.000 2.436 263 K HA 0.160 4.475 4.320 -0.009 0.000 0.275 263 K C -0.016 176.576 176.600 -0.013 0.000 0.999 263 K CA 0.503 56.791 56.287 0.001 0.000 0.980 263 K CB 0.185 32.690 32.500 0.007 0.000 0.919 263 K HN 0.696 nan 8.250 nan 0.000 0.484 264 Q N -1.182 118.605 119.800 -0.022 0.000 2.374 264 Q HA -0.165 4.169 4.340 -0.009 0.000 0.218 264 Q C 0.334 176.304 176.000 -0.050 0.000 0.691 264 Q CA 0.669 56.453 55.803 -0.033 0.000 1.340 264 Q CB -1.680 27.046 28.738 -0.021 0.000 1.498 264 Q HN 0.914 nan 8.270 nan 0.000 0.739 265 G N 1.105 109.869 108.800 -0.060 0.000 2.491 265 G HA2 0.283 4.237 3.960 -0.009 0.000 0.242 265 G HA3 0.283 4.237 3.960 -0.009 0.000 0.242 265 G C -0.273 174.556 174.900 -0.118 0.000 1.266 265 G CA -0.200 44.855 45.100 -0.074 0.000 0.844 265 G HN 0.025 nan 8.290 nan 0.000 0.571 266 K N 0.860 121.198 120.400 -0.103 0.000 2.307 266 K HA 0.186 4.500 4.320 -0.009 0.000 0.263 266 K C -1.615 174.923 176.600 -0.103 0.000 0.973 266 K CA -0.679 55.541 56.287 -0.112 0.000 0.846 266 K CB 2.325 34.781 32.500 -0.074 0.000 1.100 266 K HN 0.530 nan 8.250 nan 0.000 0.438 267 Y N 3.098 123.254 120.300 -0.240 0.000 2.504 267 Y HA 0.161 4.705 4.550 -0.010 0.000 0.339 267 Y C -0.558 175.334 175.900 -0.012 0.000 0.974 267 Y CA -0.709 57.311 58.100 -0.133 0.000 1.232 267 Y CB 0.700 39.042 38.460 -0.198 0.000 1.108 267 Y HN 0.235 nan 8.280 nan 0.000 0.509 268 V N 8.150 127.994 119.914 -0.118 0.000 2.353 268 V HA 0.205 4.320 4.120 -0.009 0.000 0.264 268 V C 0.026 176.143 176.094 0.039 0.000 1.049 268 V CA -0.230 62.066 62.300 -0.006 0.000 0.896 268 V CB 0.246 32.041 31.823 -0.048 0.000 1.025 268 V HN 0.756 nan 8.190 nan 0.000 0.475 269 M N 5.443 125.156 119.600 0.190 0.000 2.209 269 M HA 0.616 5.090 4.480 -0.009 0.000 0.355 269 M C -0.824 175.622 176.300 0.242 0.000 1.171 269 M CA -0.325 55.125 55.300 0.249 0.000 1.069 269 M CB 1.876 34.573 32.600 0.162 0.000 1.622 269 M HN 0.359 nan 8.290 nan 0.000 0.459 270 V N 2.101 122.216 119.914 0.334 0.000 2.686 270 V HA 0.996 5.110 4.120 -0.009 0.000 0.306 270 V C 0.112 176.401 176.094 0.324 0.000 1.065 270 V CA -0.433 62.033 62.300 0.276 0.000 0.894 270 V CB 1.623 33.542 31.823 0.160 0.000 1.004 270 V HN 1.096 nan 8.190 nan 0.000 0.424 271 G N 2.905 111.877 108.800 0.287 0.000 2.359 271 G HA2 0.156 4.111 3.960 -0.009 0.000 0.303 271 G HA3 0.156 4.111 3.960 -0.009 0.000 0.303 271 G C -0.942 174.078 174.900 0.201 0.000 1.293 271 G CA -0.477 44.698 45.100 0.126 0.000 0.964 271 G HN 0.700 nan 8.290 nan 0.000 0.531 272 L N -0.313 120.957 121.223 0.078 0.000 3.298 272 L HA 0.370 4.704 4.340 -0.009 0.000 0.296 272 L C 0.565 177.513 176.870 0.130 0.000 1.237 272 L CA -0.320 54.591 54.840 0.118 0.000 1.038 272 L CB 0.519 42.568 42.059 -0.017 0.000 1.423 272 L HN 0.452 nan 8.230 nan 0.000 0.605 273 F N 1.859 121.733 119.950 -0.125 0.000 2.607 273 F HA 0.274 4.794 4.527 -0.011 0.000 0.374 273 F C 1.389 177.283 175.800 0.156 0.000 1.104 273 F CA -0.459 57.517 58.000 -0.039 0.000 1.296 273 F CB 0.905 39.772 39.000 -0.222 0.000 1.085 273 F HN -0.017 nan 8.300 nan 0.000 0.584 274 G N 5.519 113.772 108.800 -0.911 0.000 2.778 274 G HA2 0.474 4.428 3.960 -0.009 0.000 0.287 274 G HA3 0.474 4.428 3.960 -0.009 0.000 0.287 274 G C -0.597 173.906 174.900 -0.661 0.000 0.747 274 G CA 0.273 44.990 45.100 -0.638 0.000 1.961 274 G HN 0.939 nan 8.290 nan 0.000 0.539 275 A N 2.238 124.957 122.820 -0.167 0.000 2.556 275 A HA 0.766 5.080 4.320 -0.009 0.000 0.294 275 A C -1.066 176.510 177.584 -0.013 0.000 1.091 275 A CA -0.847 51.223 52.037 0.055 0.000 0.704 275 A CB 1.831 21.107 19.000 0.460 0.000 1.300 275 A HN 0.370 nan 8.150 nan 0.000 0.406 276 D N 0.514 120.860 120.400 -0.091 0.000 2.252 276 D HA 0.468 5.102 4.640 -0.009 0.000 0.245 276 D C -0.873 175.157 176.300 -0.450 0.000 1.009 276 D CA -0.258 53.563 54.000 -0.297 0.000 0.870 276 D CB 2.184 42.743 40.800 -0.401 0.000 1.251 276 D HN 0.372 nan 8.370 nan 0.000 0.460 277 L N 2.724 123.660 121.223 -0.478 0.000 2.290 277 L HA 0.228 4.563 4.340 -0.009 0.000 0.284 277 L C -0.900 175.659 176.870 -0.519 0.000 1.078 277 L CA 0.069 54.618 54.840 -0.485 0.000 0.815 277 L CB 0.295 42.032 42.059 -0.536 0.000 1.162 277 L HN 0.275 nan 8.230 nan 0.000 0.435 278 H N 5.792 124.773 119.070 -0.147 0.000 2.800 278 H HA 0.388 4.939 4.556 -0.009 0.000 0.322 278 H C -1.657 173.691 175.328 0.034 0.000 0.979 278 H CA -0.318 55.696 56.048 -0.057 0.000 1.277 278 H CB 1.264 31.010 29.762 -0.027 0.000 1.484 278 H HN 0.653 nan 8.280 nan 0.000 0.512 279 Y N 1.408 121.697 120.300 -0.018 0.000 2.482 279 Y HA 0.112 4.657 4.550 -0.009 0.000 0.334 279 Y C -0.405 175.558 175.900 0.104 0.000 1.091 279 Y CA -0.833 57.282 58.100 0.025 0.000 1.027 279 Y CB 1.074 39.512 38.460 -0.038 0.000 1.306 279 Y HN 0.641 nan 8.280 nan 0.000 0.446 280 H N 4.302 123.167 119.070 -0.341 0.000 3.091 280 H HA 0.311 4.862 4.556 -0.009 0.000 0.289 280 H C 0.922 176.227 175.328 -0.038 0.000 0.995 280 H CA 0.771 56.704 56.048 -0.191 0.000 1.461 280 H CB 1.199 30.801 29.762 -0.267 0.000 1.510 280 H HN 0.852 nan 8.280 nan 0.000 0.546 281 A N 7.105 129.793 122.820 -0.221 0.000 1.892 281 A HA -0.143 4.171 4.320 -0.009 0.000 0.218 281 A C -0.325 177.175 177.584 -0.140 0.000 1.188 281 A CA 1.476 53.443 52.037 -0.117 0.000 0.631 281 A CB -1.327 17.603 19.000 -0.117 0.000 0.822 281 A HN 0.679 nan 8.150 nan 0.000 0.447 282 P HA -0.114 nan 4.420 nan 0.000 0.219 282 P C 1.293 178.583 177.300 -0.016 0.000 1.146 282 P CA 0.786 63.789 63.100 -0.161 0.000 0.808 282 P CB -0.107 31.474 31.700 -0.200 0.000 0.779 283 L N -1.725 119.514 121.223 0.027 0.000 2.156 283 L HA -0.097 4.238 4.340 -0.009 0.000 0.208 283 L C 2.278 179.280 176.870 0.220 0.000 1.095 283 L CA 1.119 56.044 54.840 0.141 0.000 0.770 283 L CB -0.617 41.511 42.059 0.115 0.000 0.914 283 L HN -0.036 nan 8.230 nan 0.000 0.439 284 I N -0.215 120.504 120.570 0.249 0.000 2.233 284 I HA -0.241 3.923 4.170 -0.009 0.000 0.243 284 I C 2.765 178.940 176.117 0.097 0.000 1.093 284 I CA 1.821 63.246 61.300 0.209 0.000 1.380 284 I CB -0.589 37.558 38.000 0.245 0.000 1.067 284 I HN 0.382 nan 8.210 nan 0.000 0.413 285 T N -0.147 114.447 114.554 0.067 0.000 2.777 285 T HA -0.087 4.258 4.350 -0.009 0.000 0.266 285 T C 1.915 176.634 174.700 0.032 0.000 1.040 285 T CA 0.894 63.015 62.100 0.036 0.000 1.141 285 T CB -0.774 68.103 68.868 0.016 0.000 0.868 285 T HN 0.224 nan 8.240 nan 0.000 0.444 286 L N 0.965 122.211 121.223 0.038 0.000 2.083 286 L HA -0.005 4.329 4.340 -0.009 0.000 0.209 286 L C 2.569 179.461 176.870 0.037 0.000 1.083 286 L CA 1.261 56.122 54.840 0.035 0.000 0.752 286 L CB -0.347 41.736 42.059 0.041 0.000 0.899 286 L HN 0.303 nan 8.230 nan 0.000 0.433 287 S N -1.621 114.109 115.700 0.049 0.000 2.540 287 S HA 0.062 4.527 4.470 -0.009 0.000 0.218 287 S C 0.307 174.916 174.600 0.016 0.000 0.977 287 S CA -0.260 57.962 58.200 0.037 0.000 0.918 287 S CB 0.193 63.426 63.200 0.055 0.000 0.806 287 S HN 0.319 nan 8.310 nan 0.000 0.496 288 E N 1.285 121.494 120.200 0.016 0.000 2.440 288 E HA -0.218 4.126 4.350 -0.009 0.000 0.246 288 E C 0.064 176.647 176.600 -0.029 0.000 1.165 288 E CA 0.441 56.841 56.400 -0.000 0.000 0.726 288 E CB -1.651 28.048 29.700 -0.002 0.000 1.271 288 E HN 0.750 nan 8.360 nan 0.000 0.397 289 I N -2.326 118.215 120.570 -0.048 0.000 2.886 289 I HA 0.290 4.455 4.170 -0.009 0.000 0.299 289 I C 0.262 176.269 176.117 -0.183 0.000 1.044 289 I CA -0.506 60.706 61.300 -0.148 0.000 1.310 289 I CB 0.767 38.618 38.000 -0.249 0.000 1.441 289 I HN -0.064 nan 8.210 nan 0.000 0.578 290 Q N 2.888 122.523 119.800 -0.275 0.000 2.347 290 Q HA 0.521 4.855 4.340 -0.009 0.000 0.271 290 Q C -1.804 173.993 176.000 -0.338 0.000 1.064 290 Q CA -0.466 55.218 55.803 -0.199 0.000 0.800 290 Q CB 2.773 31.462 28.738 -0.081 0.000 1.304 290 Q HN 0.552 nan 8.270 nan 0.000 0.438 291 F N 1.687 121.631 119.950 -0.011 0.000 2.411 291 F HA 0.493 5.015 4.527 -0.009 0.000 0.352 291 F C -0.076 175.736 175.800 0.019 0.000 1.123 291 F CA -0.878 57.124 58.000 0.003 0.000 1.044 291 F CB 1.652 40.606 39.000 -0.077 0.000 1.135 291 F HN 0.288 nan 8.300 nan 0.000 0.461 292 V N 0.997 121.025 119.914 0.191 0.000 2.656 292 V HA 1.011 5.126 4.120 -0.009 0.000 0.307 292 V C -0.199 175.970 176.094 0.125 0.000 1.051 292 V CA -0.678 61.696 62.300 0.123 0.000 0.893 292 V CB 1.202 33.069 31.823 0.072 0.000 0.999 292 V HN 0.796 nan 8.190 nan 0.000 0.426 293 G N 1.724 110.583 108.800 0.098 0.000 2.434 293 G HA2 0.703 4.658 3.960 -0.009 0.000 0.330 293 G HA3 0.703 4.658 3.960 -0.009 0.000 0.330 293 G C -0.681 174.277 174.900 0.096 0.000 1.155 293 G CA -0.332 44.825 45.100 0.095 0.000 0.917 293 G HN 1.365 nan 8.290 nan 0.000 0.493 294 S N -0.608 115.159 115.700 0.111 0.000 2.552 294 S HA 0.525 4.990 4.470 -0.009 0.000 0.272 294 S C -0.498 174.178 174.600 0.126 0.000 1.150 294 S CA -0.410 57.856 58.200 0.110 0.000 0.849 294 S CB 1.681 64.936 63.200 0.092 0.000 1.113 294 S HN 0.772 nan 8.310 nan 0.000 0.458 295 L N 3.409 124.708 121.223 0.126 0.000 2.627 295 L HA 0.536 4.871 4.340 -0.009 0.000 0.253 295 L C 0.259 177.208 176.870 0.132 0.000 1.042 295 L CA 1.356 56.278 54.840 0.138 0.000 1.110 295 L CB 0.603 42.749 42.059 0.145 0.000 2.151 295 L HN 0.710 nan 8.230 nan 0.000 0.539 296 V N -2.632 117.350 119.914 0.113 0.000 6.094 296 V HA 1.074 5.188 4.120 -0.009 0.000 0.284 296 V C 0.188 176.253 176.094 -0.048 0.000 1.600 296 V CA -0.037 62.299 62.300 0.061 0.000 0.675 296 V CB 0.516 32.351 31.823 0.020 0.000 1.453 296 V HN 0.270 nan 8.190 nan 0.000 0.402 297 G N 0.353 109.036 108.800 -0.195 0.000 2.466 297 G HA2 0.524 4.478 3.960 -0.009 0.000 0.291 297 G HA3 0.524 4.478 3.960 -0.009 0.000 0.291 297 G C -1.638 173.008 174.900 -0.423 0.000 1.460 297 G CA -0.209 44.645 45.100 -0.410 0.000 0.791 297 G HN 1.203 nan 8.290 nan 0.000 0.505 298 N N -1.111 117.360 118.700 -0.382 0.000 2.776 298 N HA 0.290 5.025 4.740 -0.009 0.000 0.319 298 N C 1.026 176.544 175.510 0.013 0.000 1.316 298 N CA -0.632 52.350 53.050 -0.114 0.000 0.890 298 N CB 0.483 38.968 38.487 -0.002 0.000 1.165 298 N HN 0.343 nan 8.380 nan 0.000 0.596 299 Q N -0.459 119.385 119.800 0.074 0.000 2.181 299 Q HA -0.119 4.215 4.340 -0.009 0.000 0.205 299 Q C 1.611 177.672 176.000 0.102 0.000 0.980 299 Q CA 1.403 57.283 55.803 0.129 0.000 0.862 299 Q CB -0.474 28.308 28.738 0.074 0.000 0.905 299 Q HN 0.737 nan 8.270 nan 0.000 0.429 300 S N 0.705 116.434 115.700 0.048 0.000 2.368 300 S HA -0.131 4.333 4.470 -0.009 0.000 0.224 300 S C 1.357 175.940 174.600 -0.029 0.000 1.029 300 S CA 1.141 59.355 58.200 0.023 0.000 0.988 300 S CB 0.033 63.257 63.200 0.041 0.000 0.838 300 S HN 0.276 nan 8.310 nan 0.000 0.462 301 D N 0.282 120.677 120.400 -0.008 0.000 2.117 301 D HA -0.064 4.570 4.640 -0.009 0.000 0.198 301 D C 1.578 177.763 176.300 -0.193 0.000 0.982 301 D CA 0.841 54.802 54.000 -0.065 0.000 0.828 301 D CB -0.430 40.397 40.800 0.045 0.000 0.967 301 D HN 0.452 nan 8.370 nan 0.000 0.464 302 F N 1.612 121.447 119.950 -0.192 0.000 2.102 302 F HA -0.125 4.396 4.527 -0.009 0.000 0.298 302 F C 2.127 177.778 175.800 -0.248 0.000 1.105 302 F CA 0.600 58.494 58.000 -0.177 0.000 1.239 302 F CB -0.576 38.394 39.000 -0.050 0.000 0.991 302 F HN -0.127 nan 8.300 nan 0.000 0.474 303 L N 0.490 121.594 121.223 -0.198 0.000 2.042 303 L HA -0.003 4.332 4.340 -0.009 0.000 0.210 303 L C 2.447 179.090 176.870 -0.379 0.000 1.076 303 L CA 2.231 56.927 54.840 -0.240 0.000 0.749 303 L CB -1.520 40.514 42.059 -0.043 0.000 0.893 303 L HN 0.202 nan 8.230 nan 0.000 0.432 304 G N -0.529 107.957 108.800 -0.523 0.000 2.414 304 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.215 304 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.215 304 G C 1.591 176.042 174.900 -0.747 0.000 1.188 304 G CA 0.913 45.564 45.100 -0.748 0.000 0.783 304 G HN 0.417 nan 8.290 nan 0.000 0.537 305 I N 0.477 120.529 120.570 -0.863 0.000 2.315 305 I HA -0.052 4.112 4.170 -0.009 0.000 0.248 305 I C 2.472 178.367 176.117 -0.370 0.000 1.117 305 I CA 1.054 62.116 61.300 -0.397 0.000 1.404 305 I CB -0.063 37.819 38.000 -0.197 0.000 1.071 305 I HN 0.037 nan 8.210 nan 0.000 0.419 306 M N -0.242 118.985 119.600 -0.622 0.000 2.175 306 M HA -0.084 4.390 4.480 -0.009 0.000 0.264 306 M C 2.259 178.228 176.300 -0.552 0.000 1.063 306 M CA 1.337 56.139 55.300 -0.829 0.000 1.119 306 M CB -1.326 30.161 32.600 -1.855 0.000 1.377 306 M HN 0.172 nan 8.290 nan 0.000 0.415 307 R N 0.391 120.657 120.500 -0.389 0.000 2.081 307 R HA -0.003 4.332 4.340 -0.009 0.000 0.235 307 R C 2.296 178.540 176.300 -0.092 0.000 1.131 307 R CA 1.091 57.111 56.100 -0.134 0.000 0.960 307 R CB -1.118 29.142 30.300 -0.067 0.000 0.856 307 R HN 0.412 nan 8.270 nan 0.000 0.436 308 L N 0.047 121.209 121.223 -0.101 0.000 1.994 308 L HA -0.149 4.185 4.340 -0.009 0.000 0.208 308 L C 2.641 179.486 176.870 -0.043 0.000 1.071 308 L CA 1.487 56.306 54.840 -0.035 0.000 0.745 308 L CB -0.691 41.378 42.059 0.017 0.000 0.892 308 L HN 0.157 nan 8.230 nan 0.000 0.431 309 A N -0.555 122.217 122.820 -0.080 0.000 1.877 309 A HA -0.200 4.115 4.320 -0.009 0.000 0.216 309 A C 2.178 179.735 177.584 -0.045 0.000 1.186 309 A CA 1.449 53.449 52.037 -0.062 0.000 0.620 309 A CB -0.426 18.521 19.000 -0.087 0.000 0.822 309 A HN 0.342 nan 8.150 nan 0.000 0.443 310 E N -0.272 119.892 120.200 -0.059 0.000 2.204 310 E HA -0.100 4.244 4.350 -0.009 0.000 0.195 310 E C 1.946 178.549 176.600 0.004 0.000 0.990 310 E CA 1.066 57.462 56.400 -0.008 0.000 0.821 310 E CB -0.281 29.440 29.700 0.036 0.000 0.750 310 E HN 0.581 nan 8.360 nan 0.000 0.477 311 A N -0.432 122.385 122.820 -0.006 0.000 2.251 311 A HA 0.303 4.618 4.320 -0.009 0.000 0.209 311 A C 1.692 179.276 177.584 0.000 0.000 1.187 311 A CA 0.973 53.011 52.037 0.002 0.000 0.823 311 A CB -0.007 18.994 19.000 0.002 0.000 0.846 311 A HN 0.254 nan 8.150 nan 0.000 0.486 312 G N -0.159 108.639 108.800 -0.003 0.000 2.162 312 G HA2 -0.325 3.629 3.960 -0.009 0.000 0.260 312 G HA3 -0.325 3.629 3.960 -0.009 0.000 0.260 312 G C 0.909 175.808 174.900 -0.001 0.000 0.976 312 G CA 0.869 45.968 45.100 -0.002 0.000 0.655 312 G HN 0.549 nan 8.290 nan 0.000 0.533 313 K N -0.857 119.543 120.400 -0.000 0.000 2.365 313 K HA 0.312 4.627 4.320 -0.009 0.000 0.199 313 K C 0.554 177.157 176.600 0.006 0.000 1.045 313 K CA 0.968 57.258 56.287 0.004 0.000 0.962 313 K CB 0.547 33.052 32.500 0.009 0.000 0.759 313 K HN 0.312 nan 8.250 nan 0.000 0.469 314 V N 2.042 121.959 119.914 0.004 0.000 2.569 314 V HA 0.159 4.273 4.120 -0.009 0.000 0.301 314 V C -0.655 175.440 176.094 0.002 0.000 1.044 314 V CA -1.045 61.260 62.300 0.008 0.000 0.874 314 V CB 1.825 33.659 31.823 0.018 0.000 1.002 314 V HN 0.052 nan 8.190 nan 0.000 0.424 315 K N 4.577 124.980 120.400 0.004 0.000 2.154 315 K HA 0.487 4.801 4.320 -0.009 0.000 0.264 315 K C -2.429 174.174 176.600 0.006 0.000 1.008 315 K CA -1.436 54.853 56.287 0.003 0.000 0.937 315 K CB 0.727 33.229 32.500 0.003 0.000 1.002 315 K HN 0.387 nan 8.250 nan 0.000 0.469 316 P HA 0.016 nan 4.420 nan 0.000 0.270 316 P C -0.415 176.893 177.300 0.012 0.000 1.223 316 P CA 0.111 63.217 63.100 0.011 0.000 0.785 316 P CB 0.490 32.196 31.700 0.011 0.000 0.923 317 M N 1.134 120.744 119.600 0.017 0.000 2.240 317 M HA 0.145 4.620 4.480 -0.009 0.000 0.333 317 M C 0.533 176.840 176.300 0.012 0.000 1.110 317 M CA 0.060 55.370 55.300 0.016 0.000 1.173 317 M CB 0.019 32.632 32.600 0.022 0.000 1.458 317 M HN 0.200 nan 8.290 nan 0.000 0.458 318 I N 1.984 122.559 120.570 0.009 0.000 2.587 318 I HA 0.009 4.174 4.170 -0.009 0.000 0.284 318 I C 0.041 176.162 176.117 0.006 0.000 1.134 318 I CA 0.491 61.795 61.300 0.006 0.000 1.410 318 I CB 0.048 38.050 38.000 0.003 0.000 1.392 318 I HN 0.654 nan 8.210 nan 0.000 0.545 319 T N 5.591 120.147 114.554 0.004 0.000 2.924 319 T HA 0.440 4.784 4.350 -0.009 0.000 0.291 319 T C -0.473 174.226 174.700 -0.002 0.000 1.045 319 T CA -0.851 61.251 62.100 0.003 0.000 1.015 319 T CB 2.043 70.913 68.868 0.004 0.000 1.103 319 T HN 0.308 nan 8.240 nan 0.000 0.496 320 K N 2.517 122.914 120.400 -0.005 0.000 2.559 320 K HA 0.434 4.748 4.320 -0.009 0.000 0.249 320 K C -0.207 176.383 176.600 -0.016 0.000 0.958 320 K CA -0.535 55.747 56.287 -0.010 0.000 0.901 320 K CB 0.436 32.931 32.500 -0.010 0.000 1.124 320 K HN 0.761 nan 8.250 nan 0.000 0.437 321 T N 1.956 116.500 114.554 -0.018 0.000 2.907 321 T HA 0.585 4.929 4.350 -0.009 0.000 0.298 321 T C 0.416 175.096 174.700 -0.033 0.000 1.017 321 T CA -0.503 61.582 62.100 -0.025 0.000 1.118 321 T CB 0.559 69.414 68.868 -0.022 0.000 0.948 321 T HN 0.559 nan 8.240 nan 0.000 0.531 322 M N 1.040 120.612 119.600 -0.046 0.000 2.779 322 M HA 0.489 4.963 4.480 -0.009 0.000 0.277 322 M C -0.469 175.791 176.300 -0.067 0.000 1.284 322 M CA -1.335 53.933 55.300 -0.055 0.000 0.801 322 M CB 2.105 34.667 32.600 -0.064 0.000 1.712 322 M HN 0.385 nan 8.290 nan 0.000 0.453 323 K N 1.136 121.495 120.400 -0.069 0.000 2.118 323 K HA 0.264 4.579 4.320 -0.009 0.000 0.264 323 K C 0.558 177.095 176.600 -0.105 0.000 1.000 323 K CA -0.417 55.826 56.287 -0.073 0.000 0.929 323 K CB 1.214 33.679 32.500 -0.057 0.000 1.021 323 K HN 0.556 nan 8.250 nan 0.000 0.463 324 L N 2.311 123.470 121.223 -0.108 0.000 2.079 324 L HA -0.201 4.133 4.340 -0.009 0.000 0.210 324 L C 1.289 178.078 176.870 -0.134 0.000 1.081 324 L CA 2.020 56.774 54.840 -0.143 0.000 0.752 324 L CB -0.365 41.632 42.059 -0.104 0.000 0.896 324 L HN 0.585 nan 8.230 nan 0.000 0.433 325 E N -0.052 120.096 120.200 -0.087 0.000 2.338 325 E HA -0.131 4.213 4.350 -0.009 0.000 0.197 325 E C 1.645 178.203 176.600 -0.071 0.000 1.007 325 E CA 0.893 57.253 56.400 -0.066 0.000 0.849 325 E CB -0.222 29.452 29.700 -0.044 0.000 0.774 325 E HN 0.618 nan 8.360 nan 0.000 0.506 326 E N 0.145 120.293 120.200 -0.088 0.000 2.445 326 E HA 0.152 4.497 4.350 -0.009 0.000 0.189 326 E C 1.500 178.037 176.600 -0.104 0.000 1.069 326 E CA 0.203 56.556 56.400 -0.079 0.000 0.871 326 E CB 0.168 29.826 29.700 -0.070 0.000 0.991 326 E HN 0.263 nan 8.360 nan 0.000 0.481 327 A N 2.060 124.789 122.820 -0.152 0.000 1.859 327 A HA -0.289 4.025 4.320 -0.009 0.000 0.217 327 A C 1.928 179.466 177.584 -0.077 0.000 1.198 327 A CA 1.621 53.534 52.037 -0.206 0.000 0.629 327 A CB -0.425 18.409 19.000 -0.276 0.000 0.830 327 A HN 0.241 nan 8.150 nan 0.000 0.446 328 N N -0.531 118.148 118.700 -0.034 0.000 2.104 328 N HA -0.196 4.539 4.740 -0.009 0.000 0.190 328 N C 1.817 177.318 175.510 -0.015 0.000 1.024 328 N CA 1.575 54.621 53.050 -0.007 0.000 0.853 328 N CB -0.383 38.102 38.487 -0.004 0.000 1.008 328 N HN 0.786 nan 8.380 nan 0.000 0.424 329 E N 0.978 121.162 120.200 -0.027 0.000 2.038 329 E HA -0.153 4.191 4.350 -0.009 0.000 0.195 329 E C 1.937 178.524 176.600 -0.021 0.000 1.000 329 E CA 1.228 57.614 56.400 -0.023 0.000 0.803 329 E CB -0.056 29.626 29.700 -0.029 0.000 0.750 329 E HN 0.293 nan 8.360 nan 0.000 0.448 330 A N 1.236 124.036 122.820 -0.034 0.000 1.892 330 A HA -0.214 4.101 4.320 -0.009 0.000 0.218 330 A C 2.208 179.791 177.584 -0.003 0.000 1.188 330 A CA 1.744 53.765 52.037 -0.026 0.000 0.631 330 A CB -0.787 18.181 19.000 -0.053 0.000 0.822 330 A HN 0.391 nan 8.150 nan 0.000 0.447 331 I N -0.256 120.316 120.570 0.003 0.000 2.286 331 I HA -0.147 4.018 4.170 -0.009 0.000 0.248 331 I C 0.644 176.760 176.117 -0.001 0.000 1.115 331 I CA 0.424 61.729 61.300 0.009 0.000 1.392 331 I CB -0.568 37.442 38.000 0.017 0.000 1.065 331 I HN 0.301 nan 8.210 nan 0.000 0.418 344 V N 3.705 123.603 119.914 -0.028 0.000 2.407 344 V HA 0.461 4.576 4.120 -0.009 0.000 0.291 344 V C -0.254 175.804 176.094 -0.060 0.000 1.018 344 V CA -0.635 61.645 62.300 -0.035 0.000 0.842 344 V CB 1.521 33.334 31.823 -0.017 0.000 0.996 344 V HN 0.606 nan 8.190 nan 0.000 0.426 345 L N 5.880 127.045 121.223 -0.097 0.000 2.349 345 L HA 0.526 4.861 4.340 -0.009 0.000 0.275 345 L C -0.343 176.471 176.870 -0.093 0.000 1.115 345 L CA -0.094 54.667 54.840 -0.131 0.000 0.820 345 L CB 0.898 42.807 42.059 -0.250 0.000 1.135 345 L HN 0.471 nan 8.230 nan 0.000 0.445 346 I N 4.365 124.887 120.570 -0.080 0.000 2.390 346 I HA 0.304 4.469 4.170 -0.009 0.000 0.283 346 I C -1.964 174.111 176.117 -0.070 0.000 1.016 346 I CA -1.804 59.458 61.300 -0.063 0.000 1.151 346 I CB 1.483 39.456 38.000 -0.046 0.000 1.293 346 I HN 0.380 nan 8.210 nan 0.000 0.458 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.050 63.100 -0.083 0.000 0.800 347 P CB 0.000 31.637 31.700 -0.105 0.000 0.726