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 3d4p_1_A DATA FIRST_RESID 4 DATA SEQUENCE FKGNKVVLIG NGAVGSSYAF SLVNQSIVDE LVIIDLDTEK VRGDVMDLKH DATA SEQUENCE ATPYSPTTVR VKAGEYSDCH DADLVVICAG AAQKPXXTRL DLVSKNLKIF DATA SEQUENCE KSIVGEVMAS KFDGIFLVAT NPVDILAYAT WKFSGLPKER VIGSGTILDS DATA SEQUENCE ARFRLLLSEA FDVAPRSVDA QIIGEHGDTE LPVWSHANIA GQPLKTLLEQ DATA SEQUENCE RPEGKAQIEQ IFVQTRDAAY DIIQAKGATY YGVAMGLARI TEAIFRNEDA DATA SEQUENCE VLTVSALLEG EYEEEDVYIG VPAVINRNGI RNVVEIPLND EEQSKFAHSA DATA SEQUENCE KTLKDIMAE 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.808 175.800 0.013 0.000 0.967 4 F CA 0.000 58.008 58.000 0.013 0.000 1.383 4 F CB 0.000 39.007 39.000 0.011 0.000 1.145 5 K N 0.947 121.454 120.400 0.178 0.000 2.202 5 K HA 0.583 4.903 4.320 -0.000 0.000 0.264 5 K C 1.065 177.703 176.600 0.063 0.000 1.010 5 K CA 0.292 56.639 56.287 0.099 0.000 0.940 5 K CB 0.892 33.438 32.500 0.076 0.000 0.983 5 K HN 0.328 nan 8.250 nan 0.000 0.475 6 G N 1.473 110.295 108.800 0.037 0.000 2.508 6 G HA2 0.080 4.040 3.960 -0.000 0.000 0.278 6 G HA3 0.080 4.040 3.960 -0.000 0.000 0.278 6 G C -0.596 174.305 174.900 0.003 0.000 1.389 6 G CA -0.561 44.543 45.100 0.007 0.000 1.050 6 G HN 0.663 nan 8.290 nan 0.000 0.522 7 N N 0.403 119.067 118.700 -0.060 0.000 2.425 7 N HA 0.317 5.057 4.740 -0.000 0.000 0.268 7 N C -0.746 174.651 175.510 -0.188 0.000 0.991 7 N CA -0.215 52.760 53.050 -0.126 0.000 0.931 7 N CB 2.016 40.272 38.487 -0.385 0.000 1.130 7 N HN 0.455 nan 8.380 nan 0.000 0.493 8 K N 1.768 122.129 120.400 -0.066 0.000 2.426 8 K HA 0.471 4.791 4.320 -0.000 0.000 0.254 8 K C -1.432 175.189 176.600 0.035 0.000 0.936 8 K CA -0.568 55.695 56.287 -0.040 0.000 0.801 8 K CB 1.274 33.772 32.500 -0.004 0.000 1.139 8 K HN 0.138 nan 8.250 nan 0.000 0.424 9 V N 4.207 124.120 119.914 -0.001 0.000 2.513 9 V HA 0.400 4.520 4.120 -0.000 0.000 0.299 9 V C -0.672 175.450 176.094 0.047 0.000 1.035 9 V CA -0.884 61.466 62.300 0.084 0.000 0.889 9 V CB 1.865 33.748 31.823 0.100 0.000 0.988 9 V HN 0.532 nan 8.190 nan 0.000 0.440 10 V N 5.801 125.737 119.914 0.037 0.000 2.357 10 V HA 0.398 4.518 4.120 -0.000 0.000 0.284 10 V C -0.351 175.751 176.094 0.014 0.000 1.018 10 V CA -0.566 61.726 62.300 -0.014 0.000 0.841 10 V CB 1.547 33.319 31.823 -0.085 0.000 0.991 10 V HN 0.671 nan 8.190 nan 0.000 0.437 11 L N 7.599 128.848 121.223 0.042 0.000 2.276 11 L HA 0.598 4.938 4.340 -0.000 0.000 0.286 11 L C -0.439 176.425 176.870 -0.009 0.000 1.061 11 L CA 0.442 55.324 54.840 0.070 0.000 0.807 11 L CB 0.710 42.858 42.059 0.148 0.000 1.177 11 L HN 0.538 nan 8.230 nan 0.000 0.429 12 I N 5.807 126.364 120.570 -0.020 0.000 2.382 12 I HA 0.640 4.810 4.170 -0.000 0.000 0.285 12 I C 0.313 176.412 176.117 -0.031 0.000 1.007 12 I CA -0.529 60.736 61.300 -0.058 0.000 1.142 12 I CB 1.220 39.179 38.000 -0.067 0.000 1.289 12 I HN 0.840 nan 8.210 nan 0.000 0.453 13 G N 4.208 112.993 108.800 -0.025 0.000 3.224 13 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.684 13 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.684 13 G C -0.780 174.128 174.900 0.012 0.000 1.180 13 G CA -0.858 44.241 45.100 -0.002 0.000 1.099 13 G HN 0.713 nan 8.290 nan 0.000 0.476 14 N N 1.024 119.724 118.700 -0.001 0.000 2.635 14 N HA 0.482 5.222 4.740 -0.000 0.000 0.307 14 N C 1.228 176.727 175.510 -0.018 0.000 1.433 14 N CA 0.855 53.904 53.050 -0.001 0.000 0.973 14 N CB 0.098 38.575 38.487 -0.016 0.000 1.304 14 N HN 0.869 nan 8.380 nan 0.000 0.507 15 G N -0.651 108.140 108.800 -0.014 0.000 2.582 15 G HA2 0.432 4.392 3.960 -0.000 0.000 0.232 15 G HA3 0.432 4.392 3.960 -0.000 0.000 0.232 15 G C 1.037 175.888 174.900 -0.081 0.000 1.458 15 G CA 0.116 45.191 45.100 -0.042 0.000 1.062 15 G HN 0.323 nan 8.290 nan 0.000 0.566 16 A N -1.405 121.334 122.820 -0.134 0.000 1.873 16 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 16 A C 2.568 180.067 177.584 -0.142 0.000 1.193 16 A CA 2.388 54.246 52.037 -0.297 0.000 0.629 16 A CB -0.936 17.833 19.000 -0.384 0.000 0.826 16 A HN 0.462 nan 8.150 nan 0.000 0.447 17 V N -0.237 119.685 119.914 0.015 0.000 2.244 17 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 17 V C 2.868 179.038 176.094 0.126 0.000 1.042 17 V CA 2.088 64.453 62.300 0.107 0.000 1.006 17 V CB -1.552 30.333 31.823 0.103 0.000 0.641 17 V HN 0.623 nan 8.190 nan 0.000 0.446 18 G N -1.166 107.690 108.800 0.093 0.000 2.446 18 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.217 18 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.217 18 G C 1.959 176.956 174.900 0.161 0.000 1.168 18 G CA 1.357 46.542 45.100 0.141 0.000 0.771 18 G HN 0.485 nan 8.290 nan 0.000 0.551 19 S N 0.203 115.944 115.700 0.069 0.000 2.382 19 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 19 S C 2.660 177.329 174.600 0.115 0.000 1.027 19 S CA 1.856 60.083 58.200 0.046 0.000 0.991 19 S CB -0.350 62.826 63.200 -0.041 0.000 0.823 19 S HN 0.310 nan 8.310 nan 0.000 0.469 20 S N 0.052 115.838 115.700 0.144 0.000 2.383 20 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 20 S C 1.514 176.311 174.600 0.328 0.000 1.026 20 S CA 1.218 59.588 58.200 0.283 0.000 0.981 20 S CB -0.612 62.776 63.200 0.314 0.000 0.818 20 S HN 0.759 nan 8.310 nan 0.000 0.472 21 Y N 2.676 123.073 120.300 0.162 0.000 2.145 21 Y HA -0.142 4.408 4.550 -0.000 0.000 0.286 21 Y C 2.393 178.366 175.900 0.121 0.000 1.145 21 Y CA 0.948 59.128 58.100 0.133 0.000 1.148 21 Y CB -0.923 37.598 38.460 0.101 0.000 0.981 21 Y HN 0.195 nan 8.280 nan 0.000 0.507 22 A N 0.039 122.859 122.820 -0.001 0.000 1.908 22 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 22 A C 2.188 179.778 177.584 0.011 0.000 1.181 22 A CA 1.801 53.785 52.037 -0.089 0.000 0.627 22 A CB -1.550 17.464 19.000 0.024 0.000 0.818 22 A HN 0.599 nan 8.150 nan 0.000 0.445 23 F N 1.098 121.018 119.950 -0.050 0.000 2.186 23 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 23 F C 2.607 178.388 175.800 -0.031 0.000 1.090 23 F CA 1.245 59.234 58.000 -0.018 0.000 1.307 23 F CB -0.703 38.325 39.000 0.047 0.000 1.019 23 F HN 0.201 nan 8.300 nan 0.000 0.489 24 S N 0.704 116.381 115.700 -0.039 0.000 2.359 24 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 24 S C 2.236 176.709 174.600 -0.212 0.000 1.035 24 S CA 1.569 59.682 58.200 -0.146 0.000 1.018 24 S CB -0.558 62.635 63.200 -0.011 0.000 0.876 24 S HN 0.375 nan 8.310 nan 0.000 0.448 25 L N 0.884 121.941 121.223 -0.278 0.000 2.083 25 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 25 L C 2.272 179.032 176.870 -0.184 0.000 1.083 25 L CA 0.832 55.512 54.840 -0.267 0.000 0.752 25 L CB -0.654 41.179 42.059 -0.376 0.000 0.899 25 L HN 0.216 nan 8.230 nan 0.000 0.433 26 V N -0.033 119.789 119.914 -0.153 0.000 2.407 26 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 26 V C 2.166 178.164 176.094 -0.161 0.000 1.055 26 V CA 1.706 63.943 62.300 -0.104 0.000 1.049 26 V CB -0.628 31.206 31.823 0.018 0.000 0.662 26 V HN 0.517 nan 8.190 nan 0.000 0.455 27 N N -0.312 118.215 118.700 -0.287 0.000 2.270 27 N HA -0.126 4.614 4.740 -0.000 0.000 0.181 27 N C 1.834 177.250 175.510 -0.156 0.000 1.016 27 N CA 1.126 54.013 53.050 -0.272 0.000 0.870 27 N CB 0.025 38.274 38.487 -0.398 0.000 0.979 27 N HN 0.606 nan 8.380 nan 0.000 0.431 28 Q N -0.117 119.599 119.800 -0.140 0.000 2.391 28 Q HA 0.172 4.512 4.340 -0.000 0.000 0.211 28 Q C 0.052 176.008 176.000 -0.073 0.000 0.908 28 Q CA -0.025 55.724 55.803 -0.090 0.000 0.920 28 Q CB 0.597 29.291 28.738 -0.072 0.000 1.056 28 Q HN 0.033 nan 8.270 nan 0.000 0.523 29 S N 0.437 116.084 115.700 -0.089 0.000 3.581 29 S HA -0.178 4.292 4.470 -0.000 0.000 0.354 29 S C 0.897 175.448 174.600 -0.083 0.000 1.059 29 S CA 0.196 58.347 58.200 -0.082 0.000 1.060 29 S CB -1.579 61.586 63.200 -0.058 0.000 0.908 29 S HN 0.405 nan 8.310 nan 0.000 0.475 30 I N -0.216 120.299 120.570 -0.090 0.000 2.226 30 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 30 I C 1.283 177.291 176.117 -0.182 0.000 1.100 30 I CA 1.461 62.715 61.300 -0.077 0.000 1.374 30 I CB -0.182 37.803 38.000 -0.026 0.000 1.057 30 I HN 0.481 nan 8.210 nan 0.000 0.413 31 V N -2.061 117.698 119.914 -0.258 0.000 3.074 31 V HA 0.343 4.463 4.120 -0.000 0.000 0.314 31 V C 0.097 176.058 176.094 -0.220 0.000 1.117 31 V CA -0.706 61.375 62.300 -0.366 0.000 1.014 31 V CB 1.862 33.333 31.823 -0.587 0.000 1.057 31 V HN 0.260 nan 8.190 nan 0.000 0.438 32 D N -0.368 119.918 120.400 -0.189 0.000 2.360 32 D HA 0.130 4.770 4.640 -0.000 0.000 0.210 32 D C 0.265 176.505 176.300 -0.099 0.000 1.047 32 D CA 0.185 54.115 54.000 -0.117 0.000 0.854 32 D CB 1.309 42.058 40.800 -0.084 0.000 0.936 32 D HN 0.782 nan 8.370 nan 0.000 0.514 33 E N 0.335 120.464 120.200 -0.119 0.000 2.263 33 E HA 0.424 4.774 4.350 -0.000 0.000 0.268 33 E C -2.063 174.485 176.600 -0.087 0.000 0.884 33 E CA -0.892 55.458 56.400 -0.083 0.000 0.766 33 E CB 2.079 31.743 29.700 -0.060 0.000 1.196 33 E HN 0.012 nan 8.360 nan 0.000 0.416 34 L N 5.163 126.346 121.223 -0.067 0.000 2.406 34 L HA 0.505 4.844 4.340 -0.000 0.000 0.272 34 L C -1.867 174.980 176.870 -0.039 0.000 0.980 34 L CA -0.672 54.136 54.840 -0.055 0.000 0.831 34 L CB 1.758 43.775 42.059 -0.071 0.000 1.253 34 L HN 0.360 nan 8.230 nan 0.000 0.406 35 V N 6.279 126.176 119.914 -0.029 0.000 2.513 35 V HA 0.555 4.675 4.120 -0.000 0.000 0.299 35 V C -0.018 176.053 176.094 -0.039 0.000 1.035 35 V CA -0.444 61.834 62.300 -0.037 0.000 0.889 35 V CB 1.770 33.569 31.823 -0.040 0.000 0.988 35 V HN 0.619 nan 8.190 nan 0.000 0.440 36 I N 5.494 126.034 120.570 -0.050 0.000 2.436 36 I HA 0.535 4.705 4.170 -0.000 0.000 0.289 36 I C -0.765 175.300 176.117 -0.087 0.000 1.010 36 I CA -0.377 60.894 61.300 -0.049 0.000 1.098 36 I CB 1.891 39.871 38.000 -0.034 0.000 1.266 36 I HN 0.410 nan 8.210 nan 0.000 0.434 37 I N 5.431 125.931 120.570 -0.117 0.000 2.465 37 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 37 I C -0.869 175.174 176.117 -0.124 0.000 1.014 37 I CA -0.360 60.834 61.300 -0.178 0.000 1.093 37 I CB 2.007 39.795 38.000 -0.354 0.000 1.267 37 I HN 0.552 nan 8.210 nan 0.000 0.431 38 D N 4.553 124.895 120.400 -0.097 0.000 2.654 38 D HA 0.269 4.909 4.640 -0.000 0.000 0.231 38 D C 0.429 176.706 176.300 -0.037 0.000 1.239 38 D CA -0.512 53.455 54.000 -0.055 0.000 0.790 38 D CB 2.330 43.106 40.800 -0.039 0.000 1.480 38 D HN 0.355 nan 8.370 nan 0.000 0.442 39 L N 0.515 121.730 121.223 -0.014 0.000 2.127 39 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 39 L C 1.081 177.945 176.870 -0.009 0.000 1.089 39 L CA 1.022 55.861 54.840 -0.002 0.000 0.757 39 L CB -0.151 41.913 42.059 0.009 0.000 0.899 39 L HN 0.316 nan 8.230 nan 0.000 0.434 40 D N 0.140 120.531 120.400 -0.015 0.000 2.483 40 D HA 0.010 4.650 4.640 -0.000 0.000 0.220 40 D C 1.363 177.648 176.300 -0.024 0.000 1.173 40 D CA 0.091 54.080 54.000 -0.018 0.000 0.964 40 D CB 0.816 41.604 40.800 -0.019 0.000 1.046 40 D HN 0.144 nan 8.370 nan 0.000 0.517 41 T N 0.145 114.686 114.554 -0.022 0.000 2.995 41 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 41 T C 1.387 176.071 174.700 -0.027 0.000 1.091 41 T CA 0.537 62.621 62.100 -0.026 0.000 1.128 41 T CB 0.157 69.012 68.868 -0.021 0.000 0.891 41 T HN 0.191 nan 8.240 nan 0.000 0.492 42 E N 1.626 121.812 120.200 -0.024 0.000 2.072 42 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 42 E C 2.144 178.725 176.600 -0.031 0.000 0.982 42 E CA 0.946 57.331 56.400 -0.025 0.000 0.803 42 E CB -0.241 29.447 29.700 -0.021 0.000 0.755 42 E HN 0.610 nan 8.360 nan 0.000 0.453 43 K N 0.954 121.334 120.400 -0.034 0.000 2.097 43 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 43 K C 2.124 178.696 176.600 -0.046 0.000 1.049 43 K CA 0.957 57.219 56.287 -0.041 0.000 0.933 43 K CB 0.098 32.573 32.500 -0.042 0.000 0.717 43 K HN -0.094 nan 8.250 nan 0.000 0.442 44 V N 1.171 121.059 119.914 -0.043 0.000 2.295 44 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 44 V C 2.520 178.583 176.094 -0.051 0.000 1.049 44 V CA 2.092 64.364 62.300 -0.047 0.000 1.024 44 V CB -0.568 31.227 31.823 -0.046 0.000 0.648 44 V HN 0.404 nan 8.190 nan 0.000 0.447 45 R N 0.182 120.655 120.500 -0.045 0.000 2.083 45 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 45 R C 2.343 178.609 176.300 -0.056 0.000 1.137 45 R CA 1.948 58.022 56.100 -0.045 0.000 0.951 45 R CB -0.776 29.505 30.300 -0.033 0.000 0.851 45 R HN 0.544 nan 8.270 nan 0.000 0.434 46 G N 0.090 108.858 108.800 -0.053 0.000 2.402 46 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 46 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 46 G C 1.000 175.848 174.900 -0.086 0.000 1.162 46 G CA 0.810 45.873 45.100 -0.061 0.000 0.777 46 G HN 0.304 nan 8.290 nan 0.000 0.539 47 D N 0.152 120.503 120.400 -0.081 0.000 2.117 47 D HA -0.066 4.574 4.640 -0.000 0.000 0.198 47 D C 2.807 179.044 176.300 -0.104 0.000 0.982 47 D CA 0.537 54.482 54.000 -0.092 0.000 0.828 47 D CB -0.181 40.576 40.800 -0.072 0.000 0.967 47 D HN 0.151 nan 8.370 nan 0.000 0.464 48 V N 1.014 120.872 119.914 -0.093 0.000 2.343 48 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 48 V C 2.566 178.561 176.094 -0.165 0.000 1.051 48 V CA 1.332 63.572 62.300 -0.099 0.000 1.036 48 V CB -0.355 31.424 31.823 -0.074 0.000 0.654 48 V HN 0.220 nan 8.190 nan 0.000 0.451 49 M N -0.463 119.018 119.600 -0.198 0.000 2.086 49 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 49 M C 2.142 178.036 176.300 -0.677 0.000 1.067 49 M CA 2.202 57.276 55.300 -0.375 0.000 1.116 49 M CB -0.614 31.850 32.600 -0.227 0.000 1.348 49 M HN 0.328 nan 8.290 nan 0.000 0.407 50 D N 0.620 120.797 120.400 -0.371 0.000 2.097 50 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 50 D C 1.954 178.136 176.300 -0.196 0.000 0.989 50 D CA 1.317 55.160 54.000 -0.261 0.000 0.827 50 D CB -0.119 40.593 40.800 -0.148 0.000 0.966 50 D HN 0.253 nan 8.370 nan 0.000 0.456 51 L N 0.204 121.337 121.223 -0.149 0.000 2.046 51 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 51 L C 2.596 179.444 176.870 -0.037 0.000 1.077 51 L CA 1.175 55.991 54.840 -0.039 0.000 0.747 51 L CB -0.334 41.715 42.059 -0.017 0.000 0.896 51 L HN 0.003 nan 8.230 nan 0.000 0.432 52 K N -0.599 119.724 120.400 -0.129 0.000 2.103 52 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 52 K C 1.886 178.510 176.600 0.040 0.000 1.048 52 K CA 1.580 57.827 56.287 -0.067 0.000 0.930 52 K CB -0.325 32.121 32.500 -0.091 0.000 0.716 52 K HN 0.560 nan 8.250 nan 0.000 0.444 53 H N -0.672 118.395 119.070 -0.004 0.000 2.521 53 H HA 0.011 4.567 4.556 -0.000 0.000 0.286 53 H C 1.871 177.206 175.328 0.010 0.000 1.034 53 H CA 0.293 56.336 56.048 -0.009 0.000 1.278 53 H CB 0.179 29.942 29.762 0.001 0.000 1.386 53 H HN 0.241 nan 8.280 nan 0.000 0.567 54 A N 0.736 123.651 122.820 0.159 0.000 2.021 54 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 54 A C 2.469 180.111 177.584 0.096 0.000 1.163 54 A CA 1.098 53.249 52.037 0.190 0.000 0.676 54 A CB -0.648 18.532 19.000 0.301 0.000 0.818 54 A HN 0.497 nan 8.150 nan 0.000 0.453 55 T N -1.778 112.800 114.554 0.040 0.000 2.849 55 T HA -0.061 4.289 4.350 -0.000 0.000 0.270 55 T C -0.450 174.208 174.700 -0.071 0.000 1.066 55 T CA 1.411 63.507 62.100 -0.006 0.000 1.130 55 T CB -1.374 67.485 68.868 -0.014 0.000 0.864 55 T HN 0.335 nan 8.240 nan 0.000 0.481 56 P HA 0.017 nan 4.420 nan 0.000 0.226 56 P C 0.268 177.375 177.300 -0.321 0.000 1.153 56 P CA 0.733 63.656 63.100 -0.296 0.000 0.777 56 P CB -0.216 31.201 31.700 -0.472 0.000 0.794 57 Y N -1.656 118.656 120.300 0.020 0.000 2.457 57 Y HA 0.228 4.778 4.550 -0.000 0.000 0.263 57 Y C 1.095 176.990 175.900 -0.008 0.000 1.164 57 Y CA -0.548 57.558 58.100 0.009 0.000 1.274 57 Y CB -0.846 37.626 38.460 0.019 0.000 1.097 57 Y HN -0.224 nan 8.280 nan 0.000 0.523 58 S N 2.243 117.991 115.700 0.079 0.000 2.568 58 S HA 0.010 4.480 4.470 -0.000 0.000 0.282 58 S C -1.266 173.345 174.600 0.018 0.000 1.338 58 S CA -0.776 57.439 58.200 0.025 0.000 1.045 58 S CB 0.852 64.045 63.200 -0.012 0.000 0.873 58 S HN 0.115 nan 8.310 nan 0.000 0.516 59 P HA -0.065 nan 4.420 nan 0.000 0.215 59 P C 0.678 177.975 177.300 -0.006 0.000 1.157 59 P CA 1.280 64.379 63.100 -0.001 0.000 0.874 59 P CB 0.010 31.701 31.700 -0.016 0.000 0.790 60 T N -6.566 107.977 114.554 -0.018 0.000 2.887 60 T HA 0.391 4.741 4.350 -0.000 0.000 0.292 60 T C -0.365 174.317 174.700 -0.031 0.000 1.087 60 T CA -0.829 61.258 62.100 -0.022 0.000 1.009 60 T CB 0.631 69.484 68.868 -0.025 0.000 1.203 60 T HN -0.323 nan 8.240 nan 0.000 0.518 61 T N 1.710 116.246 114.554 -0.031 0.000 2.866 61 T HA 0.384 4.734 4.350 -0.000 0.000 0.293 61 T C -0.175 174.496 174.700 -0.048 0.000 1.005 61 T CA -0.059 62.020 62.100 -0.036 0.000 1.162 61 T CB -0.185 68.664 68.868 -0.031 0.000 0.968 61 T HN 0.595 nan 8.240 nan 0.000 0.530 62 V N 5.470 125.355 119.914 -0.047 0.000 2.531 62 V HA 0.429 4.549 4.120 -0.000 0.000 0.301 62 V C 0.109 176.175 176.094 -0.047 0.000 1.034 62 V CA -0.971 61.294 62.300 -0.058 0.000 0.865 62 V CB 1.892 33.677 31.823 -0.064 0.000 0.995 62 V HN 0.736 nan 8.190 nan 0.000 0.424 63 R N 3.036 123.507 120.500 -0.049 0.000 2.294 63 R HA 0.766 5.106 4.340 -0.000 0.000 0.319 63 R C -1.187 175.088 176.300 -0.042 0.000 0.984 63 R CA -0.536 55.541 56.100 -0.038 0.000 0.861 63 R CB 2.068 32.348 30.300 -0.032 0.000 1.104 63 R HN 0.526 nan 8.270 nan 0.000 0.451 64 V N 3.802 123.694 119.914 -0.037 0.000 2.495 64 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 64 V C -0.364 175.707 176.094 -0.039 0.000 1.031 64 V CA -0.742 61.534 62.300 -0.041 0.000 0.871 64 V CB 1.579 33.377 31.823 -0.042 0.000 0.988 64 V HN 0.802 nan 8.190 nan 0.000 0.432 65 K N 3.126 123.504 120.400 -0.038 0.000 2.536 65 K HA 0.911 5.231 4.320 -0.000 0.000 0.269 65 K C -0.870 175.706 176.600 -0.040 0.000 0.965 65 K CA -0.768 55.498 56.287 -0.035 0.000 0.860 65 K CB 2.343 34.828 32.500 -0.025 0.000 1.423 65 K HN 0.712 nan 8.250 nan 0.000 0.438 66 A N 1.021 123.817 122.820 -0.041 0.000 2.363 66 A HA 0.659 4.979 4.320 -0.000 0.000 0.270 66 A C 0.142 177.697 177.584 -0.049 0.000 1.121 66 A CA 0.272 52.281 52.037 -0.047 0.000 0.800 66 A CB 0.398 19.372 19.000 -0.043 0.000 1.052 66 A HN 0.860 nan 8.150 nan 0.000 0.493 67 G N 0.595 109.353 108.800 -0.069 0.000 3.015 67 G HA2 0.681 4.641 3.960 -0.000 0.000 0.281 67 G HA3 0.681 4.641 3.960 -0.000 0.000 0.281 67 G C -0.818 174.019 174.900 -0.106 0.000 1.386 67 G CA -0.480 44.575 45.100 -0.074 0.000 0.959 67 G HN 0.913 nan 8.290 nan 0.000 0.522 68 E N -1.614 118.529 120.200 -0.095 0.000 2.410 68 E HA 0.364 4.714 4.350 -0.000 0.000 0.269 68 E C -0.273 176.255 176.600 -0.120 0.000 0.937 68 E CA -0.994 55.340 56.400 -0.110 0.000 0.793 68 E CB 1.360 31.054 29.700 -0.010 0.000 1.314 68 E HN 0.347 nan 8.360 nan 0.000 0.447 69 Y N 0.909 121.212 120.300 0.005 0.000 2.256 69 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 69 Y C 2.786 178.709 175.900 0.040 0.000 1.155 69 Y CA 2.153 60.258 58.100 0.008 0.000 1.203 69 Y CB -0.227 38.234 38.460 0.003 0.000 0.980 69 Y HN 0.627 nan 8.280 nan 0.000 0.530 70 S N -0.815 114.992 115.700 0.179 0.000 2.442 70 S HA -0.183 4.287 4.470 -0.000 0.000 0.236 70 S C 1.454 176.186 174.600 0.219 0.000 1.007 70 S CA 1.351 59.646 58.200 0.158 0.000 0.965 70 S CB -0.335 62.918 63.200 0.088 0.000 0.773 70 S HN 0.386 nan 8.310 nan 0.000 0.504 71 D N 1.025 121.518 120.400 0.155 0.000 2.350 71 D HA 0.016 4.656 4.640 -0.000 0.000 0.216 71 D C 1.362 177.727 176.300 0.108 0.000 0.968 71 D CA 0.550 54.639 54.000 0.148 0.000 0.894 71 D CB -0.493 40.331 40.800 0.040 0.000 0.909 71 D HN 0.499 nan 8.370 nan 0.000 0.520 72 C N 0.561 119.931 119.300 0.117 0.000 2.500 72 C HA -0.033 4.427 4.460 -0.000 0.000 0.273 72 C C 2.342 177.449 174.990 0.196 0.000 1.428 72 C CA 0.025 59.097 59.018 0.091 0.000 1.766 72 C CB -1.640 26.110 27.740 0.017 0.000 1.817 72 C HN 0.547 nan 8.230 nan 0.000 0.543 73 H N 2.295 121.457 119.070 0.153 0.000 2.353 73 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 73 H C 1.199 176.615 175.328 0.145 0.000 1.103 73 H CA 2.192 58.330 56.048 0.149 0.000 1.293 73 H CB -0.423 29.396 29.762 0.095 0.000 1.372 73 H HN 0.509 nan 8.280 nan 0.000 0.501 74 D N 0.448 120.494 120.400 -0.590 0.000 2.538 74 D HA 0.295 4.935 4.640 -0.000 0.000 0.231 74 D C 0.322 176.557 176.300 -0.109 0.000 1.229 74 D CA -0.051 53.748 54.000 -0.335 0.000 0.828 74 D CB -0.378 40.148 40.800 -0.457 0.000 1.035 74 D HN 0.630 nan 8.370 nan 0.000 0.495 75 A N 0.435 123.278 122.820 0.038 0.000 2.445 75 A HA 0.219 4.539 4.320 -0.000 0.000 0.242 75 A C 0.828 178.565 177.584 0.254 0.000 1.075 75 A CA -0.188 51.944 52.037 0.158 0.000 0.777 75 A CB 0.556 19.660 19.000 0.174 0.000 1.013 75 A HN 0.071 nan 8.150 nan 0.000 0.493 76 D N -0.103 120.447 120.400 0.251 0.000 2.262 76 D HA 0.115 4.755 4.640 -0.000 0.000 0.212 76 D C -0.121 176.352 176.300 0.289 0.000 0.964 76 D CA 0.923 55.071 54.000 0.247 0.000 0.875 76 D CB 0.230 41.270 40.800 0.399 0.000 0.996 76 D HN 0.333 nan 8.370 nan 0.000 0.497 77 L N 0.815 122.262 121.223 0.374 0.000 2.436 77 L HA 0.376 4.716 4.340 -0.000 0.000 0.268 77 L C -1.482 175.478 176.870 0.150 0.000 0.974 77 L CA -0.716 54.298 54.840 0.291 0.000 0.826 77 L CB 2.496 44.782 42.059 0.379 0.000 1.291 77 L HN -0.356 nan 8.230 nan 0.000 0.406 78 V N 5.503 125.401 119.914 -0.027 0.000 2.409 78 V HA 0.533 4.653 4.120 -0.000 0.000 0.291 78 V C -0.578 175.540 176.094 0.040 0.000 1.020 78 V CA -0.639 61.562 62.300 -0.165 0.000 0.848 78 V CB 1.887 33.325 31.823 -0.642 0.000 0.990 78 V HN 0.518 nan 8.190 nan 0.000 0.430 79 V N 6.852 126.801 119.914 0.057 0.000 2.347 79 V HA 0.480 4.600 4.120 -0.000 0.000 0.280 79 V C -0.088 176.025 176.094 0.032 0.000 1.021 79 V CA -0.353 61.968 62.300 0.037 0.000 0.847 79 V CB 1.528 33.315 31.823 -0.060 0.000 0.990 79 V HN 0.672 nan 8.190 nan 0.000 0.444 80 I N 4.594 125.203 120.570 0.064 0.000 2.328 80 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 80 I C 0.128 176.290 176.117 0.075 0.000 1.012 80 I CA -0.073 61.246 61.300 0.032 0.000 1.195 80 I CB 1.082 39.049 38.000 -0.055 0.000 1.350 80 I HN 0.606 nan 8.210 nan 0.000 0.464 81 C N 5.393 124.719 119.300 0.044 0.000 2.849 81 C HA 0.532 4.992 4.460 -0.000 0.000 0.271 81 C C 1.130 176.164 174.990 0.073 0.000 1.519 81 C CA -0.554 58.503 59.018 0.066 0.000 1.783 81 C CB -1.056 26.709 27.740 0.042 0.000 2.869 81 C HN 0.775 nan 8.230 nan 0.000 0.527 82 A N 0.739 123.599 122.820 0.067 0.000 2.310 82 A HA 0.776 5.096 4.320 -0.000 0.000 0.299 82 A C 0.421 178.084 177.584 0.132 0.000 1.147 82 A CA 0.579 52.648 52.037 0.052 0.000 0.818 82 A CB 0.092 19.077 19.000 -0.026 0.000 1.096 82 A HN 1.361 nan 8.150 nan 0.000 0.495 83 G N 0.130 108.990 108.800 0.101 0.000 3.313 83 G HA2 0.525 4.485 3.960 -0.000 0.000 0.659 83 G HA3 0.525 4.485 3.960 -0.000 0.000 0.659 83 G C -0.188 174.759 174.900 0.077 0.000 1.286 83 G CA -0.180 44.987 45.100 0.112 0.000 1.077 83 G HN 2.048 nan 8.290 nan 0.000 0.551 84 A N 1.694 124.547 122.820 0.056 0.000 2.531 84 A HA 0.765 5.085 4.320 -0.000 0.000 0.236 84 A C 1.439 179.051 177.584 0.045 0.000 1.062 84 A CA 1.191 53.252 52.037 0.041 0.000 0.760 84 A CB 0.306 19.324 19.000 0.030 0.000 0.995 84 A HN 2.575 nan 8.150 nan 0.000 0.501 85 A N 1.688 124.532 122.820 0.041 0.000 2.507 85 A HA 0.309 4.629 4.320 -0.000 0.000 0.235 85 A C 0.727 178.331 177.584 0.033 0.000 1.070 85 A CA 0.169 52.231 52.037 0.042 0.000 0.768 85 A CB -0.077 18.949 19.000 0.042 0.000 1.011 85 A HN 0.967 nan 8.150 nan 0.000 0.502 86 Q N 0.392 120.211 119.800 0.032 0.000 2.286 86 Q HA 0.063 4.403 4.340 -0.000 0.000 0.290 86 Q C 0.109 176.123 176.000 0.022 0.000 1.049 86 Q CA 0.475 56.293 55.803 0.025 0.000 0.923 86 Q CB 0.327 29.078 28.738 0.021 0.000 1.183 86 Q HN 0.592 nan 8.270 nan 0.000 0.383 87 K N 5.235 125.647 120.400 0.019 0.000 2.249 87 K HA 0.299 4.619 4.320 -0.000 0.000 0.280 87 K C -2.032 174.579 176.600 0.018 0.000 1.033 87 K CA -1.448 54.849 56.287 0.017 0.000 0.946 87 K CB 0.566 33.074 32.500 0.014 0.000 1.005 87 K HN 0.482 nan 8.250 nan 0.000 0.469 92 R N 1.956 122.450 120.500 -0.009 0.000 2.073 92 R HA -0.027 4.313 4.340 -0.000 0.000 0.234 92 R C 1.880 178.170 176.300 -0.016 0.000 1.134 92 R CA 1.860 57.950 56.100 -0.015 0.000 0.952 92 R CB -0.487 29.799 30.300 -0.024 0.000 0.850 92 R HN 0.474 nan 8.270 nan 0.000 0.433 93 L N 1.748 122.961 121.223 -0.016 0.000 2.141 93 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 93 L C 1.665 178.531 176.870 -0.006 0.000 1.094 93 L CA 2.231 57.063 54.840 -0.014 0.000 0.763 93 L CB -0.873 41.178 42.059 -0.014 0.000 0.908 93 L HN 0.350 nan 8.230 nan 0.000 0.437 94 D N -1.089 119.310 120.400 -0.002 0.000 2.117 94 D HA -0.260 4.380 4.640 -0.000 0.000 0.197 94 D C 2.189 178.494 176.300 0.007 0.000 0.987 94 D CA 1.451 55.453 54.000 0.004 0.000 0.829 94 D CB -0.109 40.694 40.800 0.005 0.000 0.961 94 D HN 0.270 nan 8.370 nan 0.000 0.460 95 L N -0.065 121.161 121.223 0.004 0.000 2.017 95 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 95 L C 2.314 179.185 176.870 0.003 0.000 1.073 95 L CA 1.320 56.164 54.840 0.007 0.000 0.745 95 L CB -0.527 41.534 42.059 0.003 0.000 0.894 95 L HN 0.054 nan 8.230 nan 0.000 0.432 96 V N -0.935 118.974 119.914 -0.010 0.000 2.295 96 V HA -0.285 3.834 4.120 -0.000 0.000 0.246 96 V C 2.608 178.703 176.094 0.002 0.000 1.049 96 V CA 1.942 64.230 62.300 -0.021 0.000 1.024 96 V CB -0.653 31.151 31.823 -0.032 0.000 0.648 96 V HN 0.511 nan 8.190 nan 0.000 0.447 97 S N -0.637 115.069 115.700 0.011 0.000 2.356 97 S HA -0.237 4.233 4.470 -0.000 0.000 0.223 97 S C 1.997 176.620 174.600 0.038 0.000 1.032 97 S CA 1.737 59.952 58.200 0.025 0.000 1.005 97 S CB -0.262 62.949 63.200 0.018 0.000 0.867 97 S HN 0.575 nan 8.310 nan 0.000 0.449 98 K N 1.246 121.667 120.400 0.035 0.000 2.009 98 K HA -0.048 4.272 4.320 -0.000 0.000 0.210 98 K C 1.922 178.568 176.600 0.078 0.000 1.049 98 K CA 1.589 57.905 56.287 0.047 0.000 0.929 98 K CB -0.256 32.269 32.500 0.041 0.000 0.714 98 K HN 0.362 nan 8.250 nan 0.000 0.440 99 N N 0.397 119.142 118.700 0.075 0.000 2.270 99 N HA -0.066 4.674 4.740 -0.000 0.000 0.181 99 N C 1.725 177.338 175.510 0.170 0.000 1.016 99 N CA 0.417 53.541 53.050 0.124 0.000 0.870 99 N CB 0.036 38.549 38.487 0.044 0.000 0.979 99 N HN 0.054 nan 8.380 nan 0.000 0.431 100 L N 1.233 122.521 121.223 0.108 0.000 2.093 100 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 100 L C 2.117 179.126 176.870 0.232 0.000 1.085 100 L CA 1.177 56.131 54.840 0.190 0.000 0.755 100 L CB -0.158 41.995 42.059 0.157 0.000 0.904 100 L HN 0.123 nan 8.230 nan 0.000 0.435 101 K N 0.071 120.552 120.400 0.135 0.000 2.057 101 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 101 K C 2.054 178.701 176.600 0.078 0.000 1.050 101 K CA 1.132 57.461 56.287 0.070 0.000 0.935 101 K CB -0.098 32.424 32.500 0.038 0.000 0.715 101 K HN 0.234 nan 8.250 nan 0.000 0.439 102 I N 0.265 120.920 120.570 0.141 0.000 2.163 102 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 102 I C 2.013 178.202 176.117 0.120 0.000 1.085 102 I CA 1.436 62.813 61.300 0.128 0.000 1.347 102 I CB -0.299 37.810 38.000 0.181 0.000 1.044 102 I HN 0.032 nan 8.210 nan 0.000 0.408 103 F N 1.249 121.235 119.950 0.061 0.000 2.186 103 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 103 F C 2.522 178.353 175.800 0.051 0.000 1.090 103 F CA 1.522 59.584 58.000 0.104 0.000 1.307 103 F CB -0.571 38.541 39.000 0.185 0.000 1.019 103 F HN -0.066 nan 8.300 nan 0.000 0.489 104 K N 0.084 120.504 120.400 0.032 0.000 2.063 104 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 104 K C 2.437 178.868 176.600 -0.282 0.000 1.048 104 K CA 1.650 57.634 56.287 -0.505 0.000 0.928 104 K CB -0.605 31.530 32.500 -0.608 0.000 0.713 104 K HN 0.118 nan 8.250 nan 0.000 0.442 105 S N -0.209 115.390 115.700 -0.168 0.000 2.338 105 S HA -0.078 4.392 4.470 -0.000 0.000 0.218 105 S C 1.936 176.414 174.600 -0.204 0.000 1.032 105 S CA 1.396 59.496 58.200 -0.166 0.000 0.999 105 S CB -0.380 62.754 63.200 -0.109 0.000 0.905 105 S HN 0.367 nan 8.310 nan 0.000 0.439 106 I N 1.300 121.768 120.570 -0.171 0.000 2.127 106 I HA -0.163 4.006 4.170 -0.000 0.000 0.241 106 I C 2.388 178.417 176.117 -0.147 0.000 1.075 106 I CA 1.370 62.569 61.300 -0.168 0.000 1.334 106 I CB -0.563 37.314 38.000 -0.205 0.000 1.040 106 I HN 0.214 nan 8.210 nan 0.000 0.405 107 V N 1.085 120.926 119.914 -0.121 0.000 2.407 107 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 107 V C 2.578 178.669 176.094 -0.005 0.000 1.055 107 V CA 2.143 64.415 62.300 -0.046 0.000 1.049 107 V CB -1.465 30.332 31.823 -0.044 0.000 0.662 107 V HN 0.606 nan 8.190 nan 0.000 0.455 108 G N -0.476 108.267 108.800 -0.096 0.000 2.418 108 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 108 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 108 G C 1.500 176.325 174.900 -0.125 0.000 1.158 108 G CA 0.661 45.701 45.100 -0.101 0.000 0.771 108 G HN 0.473 nan 8.290 nan 0.000 0.545 109 E N 0.346 120.379 120.200 -0.278 0.000 2.072 109 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 109 E C 2.900 179.375 176.600 -0.208 0.000 0.985 109 E CA 0.670 56.803 56.400 -0.446 0.000 0.801 109 E CB -0.578 28.378 29.700 -1.240 0.000 0.750 109 E HN 0.301 nan 8.360 nan 0.000 0.452 110 V N 1.584 121.460 119.914 -0.063 0.000 2.287 110 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 110 V C 2.399 178.617 176.094 0.208 0.000 1.053 110 V CA 1.609 63.996 62.300 0.147 0.000 1.027 110 V CB -0.428 31.506 31.823 0.185 0.000 0.646 110 V HN 0.259 nan 8.190 nan 0.000 0.447 111 M N -0.116 119.622 119.600 0.230 0.000 2.213 111 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 111 M C 2.345 178.740 176.300 0.158 0.000 1.062 111 M CA 1.970 57.421 55.300 0.252 0.000 1.105 111 M CB -1.663 31.066 32.600 0.214 0.000 1.385 111 M HN 0.403 nan 8.290 nan 0.000 0.417 112 A N 0.370 123.243 122.820 0.088 0.000 2.019 112 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 112 A C 2.352 179.989 177.584 0.089 0.000 1.164 112 A CA 1.936 54.008 52.037 0.058 0.000 0.644 112 A CB -0.856 18.146 19.000 0.004 0.000 0.805 112 A HN 0.618 nan 8.150 nan 0.000 0.449 113 S N -1.383 114.398 115.700 0.135 0.000 2.507 113 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 113 S C 0.904 175.621 174.600 0.196 0.000 0.988 113 S CA 1.132 59.434 58.200 0.171 0.000 0.944 113 S CB -0.302 63.032 63.200 0.223 0.000 0.762 113 S HN 0.588 nan 8.310 nan 0.000 0.526 114 K N -1.287 119.223 120.400 0.184 0.000 3.493 114 K HA -0.159 4.161 4.320 -0.000 0.000 0.295 114 K C -0.163 176.547 176.600 0.183 0.000 1.356 114 K CA 0.576 56.960 56.287 0.161 0.000 0.942 114 K CB -2.403 30.180 32.500 0.138 0.000 1.365 114 K HN 0.493 nan 8.250 nan 0.000 0.472 115 F N 2.687 122.680 119.950 0.071 0.000 2.623 115 F HA -0.002 4.525 4.527 -0.000 0.000 0.386 115 F C 0.735 176.537 175.800 0.003 0.000 1.068 115 F CA 0.891 58.901 58.000 0.017 0.000 1.265 115 F CB 0.469 39.463 39.000 -0.009 0.000 1.026 115 F HN 0.095 nan 8.300 nan 0.000 0.568 116 D N 4.262 124.177 120.400 -0.808 0.000 2.992 116 D HA 0.286 4.926 4.640 -0.000 0.000 0.372 116 D C 0.172 175.974 176.300 -0.829 0.000 1.374 116 D CA 0.272 53.879 54.000 -0.656 0.000 0.769 116 D CB -0.100 40.541 40.800 -0.265 0.000 1.215 116 D HN 0.662 nan 8.370 nan 0.000 0.473 117 G N -0.333 107.477 108.800 -1.651 0.000 3.194 117 G HA2 0.609 4.569 3.960 -0.000 0.000 0.160 117 G HA3 0.609 4.569 3.960 -0.000 0.000 0.160 117 G C -0.349 174.282 174.900 -0.449 0.000 1.267 117 G CA -0.453 44.159 45.100 -0.813 0.000 0.962 117 G HN 0.182 nan 8.290 nan 0.000 0.612 118 I N 0.083 120.617 120.570 -0.060 0.000 2.530 118 I HA 0.409 4.579 4.170 -0.000 0.000 0.297 118 I C -1.250 174.955 176.117 0.147 0.000 1.011 118 I CA -0.495 60.847 61.300 0.070 0.000 1.107 118 I CB 2.376 40.389 38.000 0.022 0.000 1.285 118 I HN 0.149 nan 8.210 nan 0.000 0.436 119 F N 5.608 125.728 119.950 0.282 0.000 2.404 119 F HA 0.511 5.038 4.527 -0.000 0.000 0.339 119 F C -0.273 175.606 175.800 0.132 0.000 1.105 119 F CA -0.668 57.454 58.000 0.203 0.000 1.087 119 F CB 1.609 40.722 39.000 0.189 0.000 1.143 119 F HN 0.193 nan 8.300 nan 0.000 0.491 120 L N 4.722 126.120 121.223 0.292 0.000 2.376 120 L HA 0.678 5.018 4.340 -0.000 0.000 0.275 120 L C -1.381 175.577 176.870 0.146 0.000 0.987 120 L CA -0.578 54.364 54.840 0.170 0.000 0.828 120 L CB 1.479 43.591 42.059 0.088 0.000 1.249 120 L HN 0.329 nan 8.230 nan 0.000 0.409 121 V N 5.267 125.258 119.914 0.128 0.000 2.435 121 V HA 0.726 4.846 4.120 -0.000 0.000 0.290 121 V C 0.714 176.848 176.094 0.066 0.000 1.030 121 V CA 0.284 62.669 62.300 0.143 0.000 0.881 121 V CB 1.137 33.045 31.823 0.142 0.000 0.983 121 V HN 0.950 nan 8.190 nan 0.000 0.445 122 A N 2.808 125.674 122.820 0.076 0.000 2.138 122 A HA 0.248 4.567 4.320 -0.000 0.000 0.203 122 A C 1.117 178.736 177.584 0.058 0.000 1.286 122 A CA 0.181 52.233 52.037 0.025 0.000 0.929 122 A CB 0.007 19.001 19.000 -0.010 0.000 0.975 122 A HN 0.667 nan 8.150 nan 0.000 0.480 123 T N 2.275 116.909 114.554 0.134 0.000 2.933 123 T HA 0.076 4.426 4.350 -0.000 0.000 0.306 123 T C 0.086 174.804 174.700 0.030 0.000 1.045 123 T CA 0.433 62.611 62.100 0.131 0.000 1.143 123 T CB -0.138 68.913 68.868 0.306 0.000 1.003 123 T HN 0.475 nan 8.240 nan 0.000 0.540 124 N N 3.409 122.136 118.700 0.044 0.000 2.515 124 N HA 0.298 5.038 4.740 -0.000 0.000 0.279 124 N C -2.484 173.008 175.510 -0.030 0.000 1.164 124 N CA -1.654 51.414 53.050 0.029 0.000 0.982 124 N CB 0.773 39.301 38.487 0.068 0.000 1.170 124 N HN 0.382 nan 8.380 nan 0.000 0.474 125 P HA -0.018 nan 4.420 nan 0.000 0.276 125 P C 0.614 177.878 177.300 -0.060 0.000 1.264 125 P CA 0.031 63.112 63.100 -0.032 0.000 0.769 125 P CB 1.334 33.002 31.700 -0.054 0.000 0.840 126 V N 3.819 123.736 119.914 0.006 0.000 2.407 126 V HA -0.197 3.922 4.120 -0.000 0.000 0.248 126 V C 1.624 177.683 176.094 -0.057 0.000 1.055 126 V CA 2.035 64.314 62.300 -0.035 0.000 1.049 126 V CB -0.621 31.197 31.823 -0.008 0.000 0.662 126 V HN 0.438 nan 8.190 nan 0.000 0.455 127 D N 0.035 120.431 120.400 -0.008 0.000 2.144 127 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 127 D C 2.165 178.451 176.300 -0.023 0.000 0.978 127 D CA 1.403 55.416 54.000 0.021 0.000 0.833 127 D CB -0.029 40.794 40.800 0.040 0.000 0.961 127 D HN 0.396 nan 8.370 nan 0.000 0.470 128 I N 1.149 121.674 120.570 -0.076 0.000 2.252 128 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 128 I C 2.561 178.573 176.117 -0.175 0.000 1.102 128 I CA 0.822 62.057 61.300 -0.110 0.000 1.385 128 I CB -0.897 37.028 38.000 -0.125 0.000 1.064 128 I HN 0.026 nan 8.210 nan 0.000 0.414 129 L N 0.243 121.293 121.223 -0.288 0.000 2.240 129 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 129 L C 2.719 179.334 176.870 -0.425 0.000 1.106 129 L CA 0.719 55.243 54.840 -0.526 0.000 0.793 129 L CB -0.516 41.013 42.059 -0.882 0.000 0.927 129 L HN 0.132 nan 8.230 nan 0.000 0.446 130 A N -0.287 122.324 122.820 -0.349 0.000 1.873 130 A HA -0.285 4.035 4.320 -0.000 0.000 0.215 130 A C 2.177 179.301 177.584 -0.766 0.000 1.186 130 A CA 1.420 53.147 52.037 -0.516 0.000 0.616 130 A CB -0.875 17.782 19.000 -0.571 0.000 0.823 130 A HN 0.436 nan 8.150 nan 0.000 0.442 131 Y N 0.652 120.524 120.300 -0.712 0.000 2.165 131 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 131 Y C 2.640 178.401 175.900 -0.232 0.000 1.155 131 Y CA 1.590 59.490 58.100 -0.332 0.000 1.164 131 Y CB -0.349 38.091 38.460 -0.034 0.000 0.978 131 Y HN 0.319 nan 8.280 nan 0.000 0.513 132 A N -0.902 121.785 122.820 -0.221 0.000 1.902 132 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 132 A C 2.204 179.304 177.584 -0.807 0.000 1.181 132 A CA 2.161 53.819 52.037 -0.632 0.000 0.623 132 A CB -1.271 17.370 19.000 -0.599 0.000 0.818 132 A HN 0.500 nan 8.150 nan 0.000 0.443 133 T N -1.608 112.706 114.554 -0.400 0.000 2.746 133 T HA -0.184 4.165 4.350 -0.000 0.000 0.267 133 T C 1.474 176.045 174.700 -0.215 0.000 1.039 133 T CA 1.475 63.417 62.100 -0.263 0.000 1.142 133 T CB -0.324 68.409 68.868 -0.225 0.000 0.866 133 T HN 0.762 nan 8.240 nan 0.000 0.444 134 W N 2.529 123.598 121.300 -0.384 0.000 2.355 134 W HA -0.073 4.587 4.660 -0.000 0.000 0.309 134 W C 1.946 178.323 176.519 -0.237 0.000 1.206 134 W CA 0.925 58.127 57.345 -0.240 0.000 1.284 134 W CB -0.194 29.136 29.460 -0.218 0.000 1.145 134 W HN -0.071 nan 8.180 nan 0.000 0.502 135 K N -0.200 119.878 120.400 -0.535 0.000 2.026 135 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 135 K C 1.911 178.356 176.600 -0.258 0.000 1.048 135 K CA 1.534 57.452 56.287 -0.615 0.000 0.929 135 K CB -1.418 30.779 32.500 -0.504 0.000 0.713 135 K HN 0.176 nan 8.250 nan 0.000 0.439 136 F N 1.492 121.333 119.950 -0.182 0.000 2.234 136 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 136 F C 2.600 178.336 175.800 -0.106 0.000 1.087 136 F CA 1.106 59.033 58.000 -0.122 0.000 1.340 136 F CB -1.302 37.647 39.000 -0.086 0.000 1.031 136 F HN 0.064 nan 8.300 nan 0.000 0.500 137 S N -0.705 115.034 115.700 0.065 0.000 2.436 137 S HA 0.200 4.670 4.470 -0.000 0.000 0.228 137 S C 2.038 176.685 174.600 0.079 0.000 1.014 137 S CA 0.693 58.966 58.200 0.121 0.000 0.950 137 S CB -0.536 62.798 63.200 0.223 0.000 0.784 137 S HN 0.552 nan 8.310 nan 0.000 0.504 138 G N 1.061 109.823 108.800 -0.064 0.000 2.168 138 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.263 138 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.263 138 G C 0.029 174.914 174.900 -0.026 0.000 0.977 138 G CA 0.578 45.614 45.100 -0.108 0.000 0.659 138 G HN 0.559 nan 8.290 nan 0.000 0.533 139 L N 0.703 121.976 121.223 0.083 0.000 2.466 139 L HA 0.388 4.728 4.340 -0.000 0.000 0.257 139 L C -1.412 175.621 176.870 0.272 0.000 1.189 139 L CA -2.040 52.910 54.840 0.183 0.000 0.813 139 L CB 0.355 42.586 42.059 0.287 0.000 1.118 139 L HN -0.086 nan 8.230 nan 0.000 0.471 140 P HA 0.010 nan 4.420 nan 0.000 0.269 140 P C -0.127 177.383 177.300 0.350 0.000 1.215 140 P CA -0.335 62.938 63.100 0.289 0.000 0.780 140 P CB 0.395 32.186 31.700 0.152 0.000 0.898 141 K N 1.530 122.088 120.400 0.263 0.000 2.152 141 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 141 K C 1.028 177.635 176.600 0.012 0.000 1.048 141 K CA 1.684 57.930 56.287 -0.068 0.000 0.933 141 K CB -0.423 31.842 32.500 -0.391 0.000 0.721 141 K HN 0.195 nan 8.250 nan 0.000 0.447 142 E N 1.005 121.227 120.200 0.038 0.000 2.209 142 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 142 E C 1.369 178.013 176.600 0.074 0.000 0.993 142 E CA 1.206 57.624 56.400 0.031 0.000 0.819 142 E CB 0.017 29.729 29.700 0.019 0.000 0.745 142 E HN 0.363 nan 8.360 nan 0.000 0.477 143 R N -0.254 120.326 120.500 0.133 0.000 2.427 143 R HA 0.223 4.563 4.340 -0.000 0.000 0.262 143 R C -0.715 175.747 176.300 0.269 0.000 0.943 143 R CA -0.064 56.128 56.100 0.153 0.000 1.081 143 R CB 1.014 31.383 30.300 0.115 0.000 1.166 143 R HN -0.090 nan 8.270 nan 0.000 0.534 144 V N 2.055 122.146 119.914 0.295 0.000 2.443 144 V HA 0.437 4.556 4.120 -0.000 0.000 0.293 144 V C -0.482 175.795 176.094 0.304 0.000 1.021 144 V CA -0.679 61.827 62.300 0.342 0.000 0.848 144 V CB 2.033 34.071 31.823 0.358 0.000 0.998 144 V HN 0.101 nan 8.190 nan 0.000 0.424 145 I N 3.465 124.181 120.570 0.244 0.000 2.545 145 I HA 0.728 4.898 4.170 -0.000 0.000 0.292 145 I C 0.603 176.810 176.117 0.150 0.000 1.040 145 I CA -0.539 60.891 61.300 0.215 0.000 1.068 145 I CB 2.299 40.383 38.000 0.141 0.000 1.251 145 I HN 0.680 nan 8.210 nan 0.000 0.424 146 G N 1.742 110.631 108.800 0.148 0.000 2.389 146 G HA2 0.380 4.340 3.960 -0.000 0.000 0.328 146 G HA3 0.380 4.340 3.960 -0.000 0.000 0.328 146 G C 0.791 175.716 174.900 0.042 0.000 1.133 146 G CA -0.238 44.900 45.100 0.063 0.000 0.891 146 G HN 0.728 nan 8.290 nan 0.000 0.485 147 S N 0.989 116.683 115.700 -0.010 0.000 2.399 147 S HA 0.095 4.565 4.470 -0.000 0.000 0.231 147 S C 2.093 176.653 174.600 -0.067 0.000 1.022 147 S CA 1.203 59.377 58.200 -0.044 0.000 0.983 147 S CB -0.826 62.323 63.200 -0.086 0.000 0.803 147 S HN 2.265 nan 8.310 nan 0.000 0.480 148 G N 1.755 110.503 108.800 -0.087 0.000 2.651 148 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.315 148 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.315 148 G C 0.771 175.613 174.900 -0.096 0.000 1.258 148 G CA 1.743 46.816 45.100 -0.046 0.000 1.002 148 G HN 1.372 nan 8.290 nan 0.000 0.551 149 T N -0.942 113.619 114.554 0.011 0.000 3.206 149 T HA 0.470 4.820 4.350 -0.000 0.000 0.253 149 T C 2.088 176.812 174.700 0.040 0.000 1.042 149 T CA 0.926 63.061 62.100 0.058 0.000 0.931 149 T CB 0.391 69.312 68.868 0.090 0.000 1.029 149 T HN 0.770 nan 8.240 nan 0.000 0.564 150 I N 0.936 121.509 120.570 0.004 0.000 2.248 150 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 150 I C 1.793 177.933 176.117 0.038 0.000 1.107 150 I CA 1.130 62.443 61.300 0.022 0.000 1.373 150 I CB -0.185 37.822 38.000 0.011 0.000 1.055 150 I HN 0.378 nan 8.210 nan 0.000 0.418 151 L N -0.057 121.179 121.223 0.022 0.000 2.168 151 L HA -0.022 4.318 4.340 -0.000 0.000 0.203 151 L C 1.821 178.755 176.870 0.105 0.000 1.078 151 L CA 1.729 56.605 54.840 0.061 0.000 0.780 151 L CB -0.943 41.145 42.059 0.048 0.000 0.939 151 L HN 0.251 nan 8.230 nan 0.000 0.451 152 D N -0.622 119.858 120.400 0.133 0.000 2.104 152 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 152 D C 2.140 178.527 176.300 0.145 0.000 0.994 152 D CA 1.648 55.733 54.000 0.143 0.000 0.830 152 D CB -0.203 40.692 40.800 0.157 0.000 0.959 152 D HN 0.275 nan 8.370 nan 0.000 0.452 153 S N 0.166 115.946 115.700 0.134 0.000 2.370 153 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 153 S C 2.121 176.817 174.600 0.159 0.000 1.033 153 S CA 1.078 59.378 58.200 0.167 0.000 1.011 153 S CB -0.414 62.857 63.200 0.118 0.000 0.852 153 S HN 0.392 nan 8.310 nan 0.000 0.457 154 A N 1.706 124.594 122.820 0.114 0.000 1.930 154 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 154 A C 2.149 179.796 177.584 0.106 0.000 1.175 154 A CA 1.222 53.314 52.037 0.092 0.000 0.627 154 A CB -0.419 18.626 19.000 0.076 0.000 0.815 154 A HN 0.407 nan 8.150 nan 0.000 0.443 155 R N -1.917 118.660 120.500 0.128 0.000 2.073 155 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 155 R C 1.991 178.405 176.300 0.190 0.000 1.134 155 R CA 1.544 57.723 56.100 0.132 0.000 0.952 155 R CB -0.500 29.872 30.300 0.119 0.000 0.850 155 R HN 0.540 nan 8.270 nan 0.000 0.433 156 F N 1.889 121.857 119.950 0.030 0.000 2.095 156 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 156 F C 2.092 177.904 175.800 0.021 0.000 1.104 156 F CA 1.539 59.548 58.000 0.015 0.000 1.232 156 F CB -0.230 38.756 39.000 -0.022 0.000 0.987 156 F HN -0.166 nan 8.300 nan 0.000 0.475 157 R N -0.127 120.370 120.500 -0.006 0.000 2.081 157 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 157 R C 2.319 178.604 176.300 -0.026 0.000 1.131 157 R CA 1.354 57.397 56.100 -0.094 0.000 0.960 157 R CB -0.855 29.426 30.300 -0.031 0.000 0.856 157 R HN 0.328 nan 8.270 nan 0.000 0.436 158 L N 1.285 122.527 121.223 0.031 0.000 1.989 158 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 158 L C 1.971 178.872 176.870 0.052 0.000 1.071 158 L CA 1.900 56.766 54.840 0.043 0.000 0.749 158 L CB -0.642 41.450 42.059 0.056 0.000 0.890 158 L HN 0.261 nan 8.230 nan 0.000 0.431 159 L N -0.546 120.721 121.223 0.073 0.000 2.083 159 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 159 L C 2.692 179.619 176.870 0.094 0.000 1.083 159 L CA 0.920 55.816 54.840 0.094 0.000 0.752 159 L CB -0.448 41.700 42.059 0.148 0.000 0.899 159 L HN 0.270 nan 8.230 nan 0.000 0.433 160 L N -0.501 120.750 121.223 0.048 0.000 2.046 160 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 160 L C 2.896 179.881 176.870 0.192 0.000 1.077 160 L CA 1.532 56.445 54.840 0.123 0.000 0.747 160 L CB -0.732 41.285 42.059 -0.070 0.000 0.896 160 L HN 0.408 nan 8.230 nan 0.000 0.432 161 S N -0.442 115.312 115.700 0.091 0.000 2.400 161 S HA -0.227 4.243 4.470 -0.000 0.000 0.232 161 S C 1.725 176.382 174.600 0.096 0.000 1.025 161 S CA 1.411 59.666 58.200 0.092 0.000 0.993 161 S CB -0.349 62.879 63.200 0.047 0.000 0.808 161 S HN 0.512 nan 8.310 nan 0.000 0.478 162 E N 1.582 121.826 120.200 0.073 0.000 2.072 162 E HA 0.063 4.413 4.350 -0.000 0.000 0.190 162 E C 2.494 179.104 176.600 0.016 0.000 0.982 162 E CA 0.900 57.327 56.400 0.044 0.000 0.803 162 E CB -0.413 29.309 29.700 0.037 0.000 0.755 162 E HN 0.711 nan 8.360 nan 0.000 0.453 163 A N 0.358 123.183 122.820 0.009 0.000 1.972 163 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 163 A C 1.516 178.877 177.584 -0.371 0.000 1.169 163 A CA 1.154 53.086 52.037 -0.175 0.000 0.635 163 A CB -0.332 18.550 19.000 -0.196 0.000 0.810 163 A HN 0.205 nan 8.150 nan 0.000 0.446 164 F N -1.446 118.516 119.950 0.020 0.000 2.682 164 F HA 0.212 4.739 4.527 -0.000 0.000 0.308 164 F C 0.375 176.181 175.800 0.009 0.000 1.093 164 F CA 0.005 58.014 58.000 0.015 0.000 1.244 164 F CB 0.506 39.514 39.000 0.013 0.000 1.052 164 F HN 0.181 nan 8.300 nan 0.000 0.573 165 D N 1.713 122.190 120.400 0.129 0.000 2.705 165 D HA -0.151 4.489 4.640 -0.000 0.000 0.240 165 D C -0.660 175.690 176.300 0.083 0.000 1.137 165 D CA 0.860 54.907 54.000 0.079 0.000 0.677 165 D CB -0.806 40.024 40.800 0.050 0.000 1.049 165 D HN 0.201 nan 8.370 nan 0.000 0.427 166 V N -3.296 116.670 119.914 0.087 0.000 3.160 166 V HA 0.952 5.072 4.120 -0.000 0.000 0.310 166 V C 0.421 176.538 176.094 0.039 0.000 1.181 166 V CA -0.691 61.643 62.300 0.057 0.000 1.047 166 V CB 1.650 33.505 31.823 0.052 0.000 1.068 166 V HN 0.519 nan 8.190 nan 0.000 0.441 167 A N 1.853 124.687 122.820 0.024 0.000 2.567 167 A HA 0.437 4.756 4.320 -0.000 0.000 0.240 167 A C -1.227 176.365 177.584 0.013 0.000 1.053 167 A CA -0.090 51.957 52.037 0.016 0.000 0.755 167 A CB -0.536 18.470 19.000 0.009 0.000 0.978 167 A HN 0.861 nan 8.150 nan 0.000 0.507 168 P HA -0.146 nan 4.420 nan 0.000 0.218 168 P C 1.258 178.558 177.300 -0.000 0.000 1.148 168 P CA 1.200 64.304 63.100 0.007 0.000 0.822 168 P CB 0.048 31.757 31.700 0.014 0.000 0.784 169 R N -0.808 119.694 120.500 0.002 0.000 2.285 169 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 169 R C 1.594 177.890 176.300 -0.007 0.000 1.068 169 R CA 0.907 57.007 56.100 -0.000 0.000 1.004 169 R CB -0.412 29.890 30.300 0.002 0.000 0.873 169 R HN 0.165 nan 8.270 nan 0.000 0.467 170 S N -0.150 115.544 115.700 -0.010 0.000 2.556 170 S HA 0.101 4.570 4.470 -0.000 0.000 0.216 170 S C 0.204 174.782 174.600 -0.036 0.000 0.970 170 S CA -0.092 58.097 58.200 -0.018 0.000 0.912 170 S CB 0.760 63.952 63.200 -0.012 0.000 0.790 170 S HN -0.079 nan 8.310 nan 0.000 0.504 171 V N 2.947 122.837 119.914 -0.040 0.000 2.364 171 V HA 0.306 4.426 4.120 -0.000 0.000 0.272 171 V C -0.435 175.619 176.094 -0.067 0.000 1.036 171 V CA -0.825 61.432 62.300 -0.073 0.000 0.880 171 V CB 1.304 33.077 31.823 -0.083 0.000 0.991 171 V HN 0.100 nan 8.190 nan 0.000 0.460 172 D N 4.438 124.797 120.400 -0.068 0.000 2.396 172 D HA 0.674 5.314 4.640 -0.000 0.000 0.225 172 D C -0.225 176.043 176.300 -0.053 0.000 1.121 172 D CA 0.201 54.176 54.000 -0.042 0.000 0.853 172 D CB 1.359 42.144 40.800 -0.024 0.000 1.043 172 D HN 0.779 nan 8.370 nan 0.000 0.500 173 A N 3.615 126.407 122.820 -0.046 0.000 2.574 173 A HA 0.685 5.005 4.320 -0.000 0.000 0.297 173 A C -1.152 176.503 177.584 0.119 0.000 1.062 173 A CA -0.758 51.257 52.037 -0.038 0.000 0.686 173 A CB 1.548 20.313 19.000 -0.392 0.000 1.285 173 A HN 0.469 nan 8.150 nan 0.000 0.403 174 Q N 0.926 120.875 119.800 0.249 0.000 2.345 174 Q HA 0.566 4.906 4.340 -0.000 0.000 0.275 174 Q C -1.357 174.721 176.000 0.129 0.000 1.063 174 Q CA -0.801 55.113 55.803 0.185 0.000 0.819 174 Q CB 2.602 31.396 28.738 0.094 0.000 1.356 174 Q HN 0.613 nan 8.270 nan 0.000 0.418 175 I N 3.765 124.371 120.570 0.061 0.000 2.404 175 I HA 0.509 4.679 4.170 -0.000 0.000 0.293 175 I C 0.085 176.211 176.117 0.016 0.000 0.992 175 I CA -0.517 60.755 61.300 -0.048 0.000 1.149 175 I CB 1.064 39.054 38.000 -0.017 0.000 1.315 175 I HN 0.654 nan 8.210 nan 0.000 0.446 176 I N 1.758 122.336 120.570 0.014 0.000 3.294 176 I HA 1.024 5.194 4.170 -0.000 0.000 0.311 176 I C 0.379 176.565 176.117 0.115 0.000 1.111 176 I CA -0.670 60.678 61.300 0.080 0.000 0.976 176 I CB 2.138 40.176 38.000 0.063 0.000 1.260 176 I HN 0.688 nan 8.210 nan 0.000 0.474 177 G N 1.762 110.648 108.800 0.144 0.000 2.587 177 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.212 177 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.212 177 G C -0.592 174.275 174.900 -0.054 0.000 1.327 177 G CA 0.089 45.144 45.100 -0.075 0.000 0.898 177 G HN 1.222 nan 8.290 nan 0.000 0.551 178 E N -0.121 120.023 120.200 -0.093 0.000 2.413 178 E HA 0.185 4.535 4.350 -0.000 0.000 0.263 178 E C 0.247 176.875 176.600 0.047 0.000 1.015 178 E CA -0.123 56.255 56.400 -0.036 0.000 0.916 178 E CB 0.249 29.904 29.700 -0.075 0.000 0.947 178 E HN 0.731 nan 8.360 nan 0.000 0.440 179 H N 3.482 122.541 119.070 -0.020 0.000 3.330 179 H HA 0.346 4.902 4.556 -0.000 0.000 0.260 179 H C 0.004 175.325 175.328 -0.011 0.000 1.439 179 H CA 1.251 57.296 56.048 -0.005 0.000 1.540 179 H CB -0.346 29.417 29.762 0.002 0.000 1.698 179 H HN 0.689 nan 8.280 nan 0.000 0.516 180 G N 3.231 111.902 108.800 -0.216 0.000 2.368 180 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.269 180 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.269 180 G C 0.057 174.898 174.900 -0.098 0.000 1.291 180 G CA -0.120 44.857 45.100 -0.204 0.000 0.903 180 G HN 0.347 nan 8.290 nan 0.000 0.483 181 D N 0.383 120.739 120.400 -0.073 0.000 2.221 181 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 181 D C 2.467 178.786 176.300 0.032 0.000 0.982 181 D CA 2.217 56.198 54.000 -0.031 0.000 0.857 181 D CB -0.121 40.661 40.800 -0.029 0.000 0.934 181 D HN 0.587 nan 8.370 nan 0.000 0.475 182 T N -1.676 112.894 114.554 0.026 0.000 3.145 182 T HA 0.075 4.425 4.350 -0.000 0.000 0.255 182 T C 0.659 175.397 174.700 0.063 0.000 1.039 182 T CA -0.550 61.592 62.100 0.069 0.000 0.928 182 T CB -0.126 68.762 68.868 0.034 0.000 1.029 182 T HN 0.247 nan 8.240 nan 0.000 0.554 183 E N 2.113 122.360 120.200 0.079 0.000 2.425 183 E HA 0.358 4.708 4.350 -0.000 0.000 0.258 183 E C -0.246 176.426 176.600 0.120 0.000 1.151 183 E CA -0.744 55.715 56.400 0.097 0.000 0.958 183 E CB 0.393 30.162 29.700 0.116 0.000 0.968 183 E HN 0.601 nan 8.360 nan 0.000 0.451 184 L N -2.584 118.631 121.223 -0.013 0.000 2.434 184 L HA 0.635 4.975 4.340 -0.000 0.000 0.260 184 L C -2.861 173.766 176.870 -0.406 0.000 0.983 184 L CA -2.800 51.872 54.840 -0.279 0.000 0.820 184 L CB 2.264 44.229 42.059 -0.157 0.000 1.361 184 L HN 0.364 nan 8.230 nan 0.000 0.410 185 P HA 0.183 nan 4.420 nan 0.000 0.284 185 P C -0.488 176.519 177.300 -0.487 0.000 1.253 185 P CA -0.314 62.238 63.100 -0.913 0.000 0.800 185 P CB 1.849 32.656 31.700 -1.490 0.000 0.961 186 V N 3.998 123.752 119.914 -0.267 0.000 2.125 186 V HA 0.098 4.218 4.120 -0.000 0.000 0.263 186 V C 1.020 177.153 176.094 0.065 0.000 1.365 186 V CA -0.130 62.151 62.300 -0.031 0.000 1.276 186 V CB -1.146 30.729 31.823 0.086 0.000 1.350 186 V HN 0.647 nan 8.190 nan 0.000 0.487 187 W N 1.468 122.808 121.300 0.067 0.000 2.421 187 W HA -0.161 4.499 4.660 -0.000 0.000 0.270 187 W C 2.548 179.050 176.519 -0.028 0.000 1.233 187 W CA 0.933 58.327 57.345 0.082 0.000 1.226 187 W CB -0.010 29.481 29.460 0.051 0.000 1.121 187 W HN 0.644 nan 8.180 nan 0.000 0.579 188 S N -1.368 114.371 115.700 0.066 0.000 2.507 188 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 188 S C 1.196 175.549 174.600 -0.412 0.000 0.988 188 S CA 1.079 59.149 58.200 -0.217 0.000 0.944 188 S CB -0.488 62.478 63.200 -0.389 0.000 0.762 188 S HN 0.378 nan 8.310 nan 0.000 0.526 189 H N 0.320 119.459 119.070 0.115 0.000 3.255 189 H HA 0.495 5.051 4.556 -0.000 0.000 0.256 189 H C 0.865 176.229 175.328 0.060 0.000 1.049 189 H CA 0.107 56.196 56.048 0.069 0.000 1.202 189 H CB -0.127 29.661 29.762 0.044 0.000 1.497 189 H HN 0.483 nan 8.280 nan 0.000 0.503 190 A N 3.281 126.208 122.820 0.178 0.000 2.522 190 A HA 0.226 4.546 4.320 -0.000 0.000 0.256 190 A C 0.649 178.253 177.584 0.033 0.000 1.086 190 A CA 0.128 52.214 52.037 0.081 0.000 0.763 190 A CB -0.344 18.693 19.000 0.062 0.000 1.024 190 A HN 0.652 nan 8.150 nan 0.000 0.502 191 N N 1.550 120.225 118.700 -0.040 0.000 2.710 191 N HA 0.435 5.175 4.740 -0.000 0.000 0.257 191 N C -1.748 173.685 175.510 -0.129 0.000 1.327 191 N CA -0.688 52.311 53.050 -0.084 0.000 0.861 191 N CB 1.284 39.754 38.487 -0.029 0.000 1.532 191 N HN 0.338 nan 8.380 nan 0.000 0.499 192 I N 1.160 121.627 120.570 -0.173 0.000 2.390 192 I HA 0.373 4.543 4.170 -0.000 0.000 0.283 192 I C 0.763 176.825 176.117 -0.091 0.000 1.016 192 I CA -0.418 60.798 61.300 -0.140 0.000 1.151 192 I CB 1.335 39.220 38.000 -0.192 0.000 1.293 192 I HN 0.911 nan 8.210 nan 0.000 0.458 193 A N 4.788 127.574 122.820 -0.057 0.000 2.799 193 A HA -0.145 4.175 4.320 -0.000 0.000 0.287 193 A C 1.495 179.059 177.584 -0.033 0.000 1.484 193 A CA 1.107 53.122 52.037 -0.036 0.000 0.813 193 A CB -1.846 17.137 19.000 -0.029 0.000 1.009 193 A HN 1.732 nan 8.150 nan 0.000 0.545 194 G N -2.979 105.800 108.800 -0.036 0.000 2.194 194 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.236 194 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.236 194 G C -0.025 174.853 174.900 -0.036 0.000 0.987 194 G CA 0.508 45.594 45.100 -0.024 0.000 0.635 194 G HN 1.246 nan 8.290 nan 0.000 0.520 195 Q N 1.428 121.188 119.800 -0.068 0.000 2.289 195 Q HA 0.276 4.616 4.340 -0.000 0.000 0.273 195 Q C -2.307 173.633 176.000 -0.101 0.000 1.029 195 Q CA -0.977 54.773 55.803 -0.088 0.000 0.896 195 Q CB 1.333 29.984 28.738 -0.145 0.000 1.182 195 Q HN 0.352 nan 8.270 nan 0.000 0.385 196 P HA 0.095 nan 4.420 nan 0.000 0.280 196 P C 0.512 177.799 177.300 -0.022 0.000 1.386 196 P CA 0.007 63.096 63.100 -0.020 0.000 0.899 196 P CB 0.364 32.064 31.700 0.001 0.000 1.098 197 L N 2.697 123.903 121.223 -0.028 0.000 2.046 197 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 197 L C 2.569 179.541 176.870 0.171 0.000 1.077 197 L CA 1.697 56.526 54.840 -0.019 0.000 0.747 197 L CB -0.678 41.366 42.059 -0.024 0.000 0.896 197 L HN 0.342 nan 8.230 nan 0.000 0.432 198 K N -0.093 120.378 120.400 0.119 0.000 2.057 198 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 198 K C 2.028 178.563 176.600 -0.109 0.000 1.049 198 K CA 1.799 57.966 56.287 -0.199 0.000 0.931 198 K CB -0.016 32.257 32.500 -0.378 0.000 0.714 198 K HN 0.187 nan 8.250 nan 0.000 0.440 199 T N 1.841 116.375 114.554 -0.032 0.000 2.746 199 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 199 T C 1.778 176.488 174.700 0.017 0.000 1.039 199 T CA 1.274 63.362 62.100 -0.020 0.000 1.142 199 T CB -0.097 68.766 68.868 -0.008 0.000 0.866 199 T HN 0.161 nan 8.240 nan 0.000 0.444 200 L N 0.281 121.550 121.223 0.077 0.000 2.056 200 L HA -0.021 4.318 4.340 -0.000 0.000 0.207 200 L C 2.445 179.394 176.870 0.133 0.000 1.078 200 L CA 1.035 55.961 54.840 0.143 0.000 0.749 200 L CB -0.562 41.663 42.059 0.276 0.000 0.901 200 L HN 0.245 nan 8.230 nan 0.000 0.433 201 L N -0.704 120.607 121.223 0.148 0.000 2.046 201 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 201 L C 2.702 179.556 176.870 -0.026 0.000 1.077 201 L CA 1.005 55.869 54.840 0.041 0.000 0.747 201 L CB -0.592 41.480 42.059 0.022 0.000 0.896 201 L HN 0.263 nan 8.230 nan 0.000 0.432 202 E N 0.288 120.458 120.200 -0.050 0.000 2.171 202 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 202 E C 2.054 178.633 176.600 -0.034 0.000 0.997 202 E CA 1.409 57.773 56.400 -0.061 0.000 0.810 202 E CB -0.205 29.453 29.700 -0.070 0.000 0.738 202 E HN 0.652 nan 8.360 nan 0.000 0.467 203 Q N 0.063 119.854 119.800 -0.015 0.000 2.451 203 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 203 Q C 0.533 176.527 176.000 -0.011 0.000 0.947 203 Q CA 0.097 55.895 55.803 -0.008 0.000 0.937 203 Q CB 0.253 28.994 28.738 0.006 0.000 1.025 203 Q HN 0.035 nan 8.270 nan 0.000 0.511 204 R N 1.174 121.663 120.500 -0.018 0.000 2.577 204 R HA 0.203 4.543 4.340 -0.000 0.000 0.269 204 R C -2.393 173.892 176.300 -0.026 0.000 1.084 204 R CA -1.751 54.333 56.100 -0.026 0.000 1.163 204 R CB 0.017 30.289 30.300 -0.046 0.000 1.100 204 R HN -0.103 nan 8.270 nan 0.000 0.547 205 P HA -0.011 nan 4.420 nan 0.000 0.271 205 P C -0.853 176.434 177.300 -0.021 0.000 1.216 205 P CA 0.214 63.302 63.100 -0.020 0.000 0.771 205 P CB 0.581 32.271 31.700 -0.017 0.000 0.864 206 E N 1.484 121.673 120.200 -0.019 0.000 2.403 206 E HA -0.221 4.129 4.350 -0.000 0.000 0.241 206 E C 1.374 177.961 176.600 -0.021 0.000 1.201 206 E CA 1.122 57.511 56.400 -0.017 0.000 0.721 206 E CB -1.913 27.780 29.700 -0.011 0.000 1.245 206 E HN 0.802 nan 8.360 nan 0.000 0.392 207 G N 0.674 109.456 108.800 -0.030 0.000 2.432 207 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 207 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 207 G C 1.516 176.388 174.900 -0.048 0.000 1.135 207 G CA 0.991 46.068 45.100 -0.039 0.000 0.767 207 G HN 0.303 nan 8.290 nan 0.000 0.550 208 K N 0.533 120.904 120.400 -0.047 0.000 2.103 208 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 208 K C 2.887 179.475 176.600 -0.021 0.000 1.048 208 K CA 1.031 57.287 56.287 -0.051 0.000 0.930 208 K CB -0.185 32.290 32.500 -0.043 0.000 0.716 208 K HN 0.288 nan 8.250 nan 0.000 0.444 209 A N 1.338 124.154 122.820 -0.007 0.000 1.930 209 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 209 A C 2.018 179.622 177.584 0.033 0.000 1.175 209 A CA 1.175 53.220 52.037 0.014 0.000 0.627 209 A CB -0.317 18.688 19.000 0.009 0.000 0.815 209 A HN 0.286 nan 8.150 nan 0.000 0.443 210 Q N -0.520 119.292 119.800 0.020 0.000 2.084 210 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 210 Q C 2.042 178.102 176.000 0.099 0.000 0.978 210 Q CA 1.493 57.321 55.803 0.041 0.000 0.844 210 Q CB -0.324 28.416 28.738 0.003 0.000 0.898 210 Q HN 0.732 nan 8.270 nan 0.000 0.426 211 I N 0.803 121.402 120.570 0.049 0.000 2.179 211 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 211 I C 2.511 178.777 176.117 0.248 0.000 1.088 211 I CA 1.220 62.554 61.300 0.057 0.000 1.357 211 I CB -0.257 37.600 38.000 -0.238 0.000 1.051 211 I HN 0.287 nan 8.210 nan 0.000 0.409 212 E N 0.397 120.692 120.200 0.160 0.000 2.051 212 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 212 E C 2.255 178.994 176.600 0.231 0.000 0.991 212 E CA 1.113 57.639 56.400 0.210 0.000 0.799 212 E CB 0.097 29.869 29.700 0.120 0.000 0.748 212 E HN 0.382 nan 8.360 nan 0.000 0.449 213 Q N 0.377 120.278 119.800 0.167 0.000 2.084 213 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 213 Q C 2.316 178.422 176.000 0.178 0.000 0.978 213 Q CA 1.002 56.885 55.803 0.133 0.000 0.844 213 Q CB -0.240 28.553 28.738 0.092 0.000 0.898 213 Q HN 0.455 nan 8.270 nan 0.000 0.426 214 I N -0.182 120.555 120.570 0.277 0.000 2.163 214 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 214 I C 2.164 178.515 176.117 0.390 0.000 1.085 214 I CA 1.215 62.731 61.300 0.360 0.000 1.347 214 I CB -0.365 37.950 38.000 0.524 0.000 1.044 214 I HN 0.092 nan 8.210 nan 0.000 0.408 215 F N 1.167 121.302 119.950 0.309 0.000 2.163 215 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 215 F C 2.325 178.167 175.800 0.070 0.000 1.094 215 F CA 1.248 59.328 58.000 0.133 0.000 1.290 215 F CB -0.527 38.547 39.000 0.124 0.000 1.017 215 F HN -0.245 nan 8.300 nan 0.000 0.483 216 V N 0.720 120.567 119.914 -0.113 0.000 2.282 216 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 216 V C 2.358 178.326 176.094 -0.209 0.000 1.057 216 V CA 2.448 64.612 62.300 -0.227 0.000 1.032 216 V CB -0.837 30.958 31.823 -0.046 0.000 0.645 216 V HN 0.420 nan 8.190 nan 0.000 0.447 217 Q N -0.911 118.844 119.800 -0.074 0.000 2.224 217 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 217 Q C 2.302 178.270 176.000 -0.053 0.000 0.970 217 Q CA 1.828 57.612 55.803 -0.031 0.000 0.865 217 Q CB -0.268 28.493 28.738 0.037 0.000 0.922 217 Q HN 0.656 nan 8.270 nan 0.000 0.445 218 T N 0.577 115.076 114.554 -0.091 0.000 2.701 218 T HA -0.151 4.199 4.350 -0.000 0.000 0.263 218 T C 1.720 176.290 174.700 -0.217 0.000 1.040 218 T CA 1.083 63.129 62.100 -0.090 0.000 1.147 218 T CB -0.155 68.696 68.868 -0.028 0.000 0.865 218 T HN 0.256 nan 8.240 nan 0.000 0.426 219 R N 0.954 121.146 120.500 -0.513 0.000 2.081 219 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 219 R C 0.652 176.801 176.300 -0.251 0.000 1.131 219 R CA 1.636 57.444 56.100 -0.486 0.000 0.960 219 R CB -0.094 29.704 30.300 -0.837 0.000 0.856 219 R HN 0.256 nan 8.270 nan 0.000 0.436 220 D N -0.342 119.938 120.400 -0.200 0.000 2.388 220 D HA 0.134 4.774 4.640 -0.000 0.000 0.221 220 D C 0.976 177.284 176.300 0.015 0.000 1.133 220 D CA 0.340 54.288 54.000 -0.086 0.000 0.831 220 D CB 0.891 41.630 40.800 -0.101 0.000 0.962 220 D HN 0.286 nan 8.370 nan 0.000 0.502 221 A N 1.109 123.922 122.820 -0.012 0.000 1.883 221 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 221 A C 2.304 179.910 177.584 0.038 0.000 1.186 221 A CA 1.927 53.977 52.037 0.022 0.000 0.624 221 A CB -0.489 18.524 19.000 0.021 0.000 0.822 221 A HN 0.269 nan 8.150 nan 0.000 0.444 222 A N -1.394 121.447 122.820 0.035 0.000 1.883 222 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 222 A C 2.169 179.781 177.584 0.046 0.000 1.186 222 A CA 1.760 53.818 52.037 0.034 0.000 0.624 222 A CB -0.933 18.084 19.000 0.029 0.000 0.822 222 A HN 0.811 nan 8.150 nan 0.000 0.444 223 Y N 1.197 121.472 120.300 -0.042 0.000 2.128 223 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 223 Y C 1.886 177.771 175.900 -0.026 0.000 1.154 223 Y CA 2.166 60.245 58.100 -0.034 0.000 1.149 223 Y CB -0.200 38.235 38.460 -0.043 0.000 0.976 223 Y HN 0.356 nan 8.280 nan 0.000 0.505 224 D N 0.439 120.903 120.400 0.106 0.000 2.123 224 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 224 D C 2.248 178.501 176.300 -0.079 0.000 0.992 224 D CA 1.975 55.984 54.000 0.015 0.000 0.833 224 D CB -0.336 40.510 40.800 0.078 0.000 0.954 224 D HN 0.492 nan 8.370 nan 0.000 0.455 225 I N 0.457 120.992 120.570 -0.059 0.000 2.286 225 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 225 I C 2.356 178.410 176.117 -0.106 0.000 1.104 225 I CA 0.557 61.813 61.300 -0.074 0.000 1.397 225 I CB -0.064 37.895 38.000 -0.068 0.000 1.072 225 I HN -0.074 nan 8.210 nan 0.000 0.417 226 I N 0.213 120.707 120.570 -0.127 0.000 2.226 226 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 226 I C 2.702 178.706 176.117 -0.188 0.000 1.100 226 I CA 1.226 62.445 61.300 -0.135 0.000 1.374 226 I CB -0.456 37.471 38.000 -0.122 0.000 1.057 226 I HN 0.354 nan 8.210 nan 0.000 0.413 227 Q N 1.175 120.787 119.800 -0.314 0.000 2.124 227 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 227 Q C 2.258 178.168 176.000 -0.149 0.000 0.977 227 Q CA 2.168 57.792 55.803 -0.298 0.000 0.850 227 Q CB -0.038 28.440 28.738 -0.434 0.000 0.901 227 Q HN 0.568 nan 8.270 nan 0.000 0.429 228 A N 1.364 124.115 122.820 -0.115 0.000 1.872 228 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 228 A C 1.768 179.328 177.584 -0.041 0.000 1.187 228 A CA 1.852 53.852 52.037 -0.062 0.000 0.614 228 A CB -0.123 18.851 19.000 -0.044 0.000 0.826 228 A HN 0.454 nan 8.150 nan 0.000 0.442 229 K N -3.390 116.985 120.400 -0.042 0.000 2.517 229 K HA 0.455 4.775 4.320 -0.000 0.000 0.210 229 K C 0.829 177.434 176.600 0.008 0.000 1.166 229 K CA 0.670 56.952 56.287 -0.009 0.000 1.030 229 K CB 0.435 32.937 32.500 0.003 0.000 0.974 229 K HN 0.864 nan 8.250 nan 0.000 0.585 230 G N 0.385 109.174 108.800 -0.019 0.000 2.258 230 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.233 230 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.233 230 G C 0.161 175.073 174.900 0.021 0.000 1.006 230 G CA -0.118 44.980 45.100 -0.005 0.000 0.620 230 G HN 0.861 nan 8.290 nan 0.000 0.511 231 A N -1.111 121.740 122.820 0.052 0.000 2.608 231 A HA 0.943 5.263 4.320 -0.000 0.000 0.292 231 A C -0.194 177.397 177.584 0.011 0.000 1.066 231 A CA 0.799 52.894 52.037 0.096 0.000 0.676 231 A CB 0.976 20.105 19.000 0.215 0.000 1.277 231 A HN 1.902 nan 8.150 nan 0.000 0.413 232 T N -1.329 113.225 114.554 0.001 0.000 2.888 232 T HA 0.721 5.071 4.350 -0.000 0.000 0.284 232 T C 0.004 174.677 174.700 -0.045 0.000 1.017 232 T CA 0.359 62.357 62.100 -0.171 0.000 1.022 232 T CB 0.955 69.783 68.868 -0.066 0.000 1.013 232 T HN 1.549 nan 8.240 nan 0.000 0.465 233 Y N -0.812 119.422 120.300 -0.110 0.000 2.473 233 Y HA 0.281 4.831 4.550 -0.000 0.000 0.291 233 Y C 1.444 177.328 175.900 -0.026 0.000 1.042 233 Y CA -0.757 57.277 58.100 -0.109 0.000 0.996 233 Y CB -0.284 38.051 38.460 -0.208 0.000 1.385 233 Y HN 0.515 nan 8.280 nan 0.000 0.578 234 Y N 2.252 122.560 120.300 0.014 0.000 2.200 234 Y HA 0.116 4.666 4.550 -0.000 0.000 0.290 234 Y C 2.610 178.558 175.900 0.081 0.000 1.137 234 Y CA 1.388 59.547 58.100 0.099 0.000 1.163 234 Y CB -0.964 37.517 38.460 0.034 0.000 0.988 234 Y HN 0.318 nan 8.280 nan 0.000 0.518 235 G N -0.767 108.146 108.800 0.188 0.000 2.421 235 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 235 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 235 G C 1.950 176.924 174.900 0.125 0.000 1.171 235 G CA 1.242 46.421 45.100 0.133 0.000 0.775 235 G HN 0.344 nan 8.290 nan 0.000 0.543 236 V N 1.184 121.168 119.914 0.116 0.000 2.427 236 V HA 0.074 4.194 4.120 -0.000 0.000 0.248 236 V C 3.140 179.313 176.094 0.130 0.000 1.051 236 V CA 2.240 64.596 62.300 0.092 0.000 1.048 236 V CB -0.545 31.319 31.823 0.069 0.000 0.666 236 V HN 0.438 nan 8.190 nan 0.000 0.456 237 A N -0.363 122.579 122.820 0.204 0.000 1.883 237 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 237 A C 2.184 179.937 177.584 0.281 0.000 1.186 237 A CA 2.609 54.822 52.037 0.293 0.000 0.624 237 A CB -0.672 18.542 19.000 0.358 0.000 0.822 237 A HN 0.583 nan 8.150 nan 0.000 0.444 238 M N 0.095 119.823 119.600 0.215 0.000 2.159 238 M HA -0.007 4.473 4.480 -0.000 0.000 0.263 238 M C 1.967 178.351 176.300 0.140 0.000 1.063 238 M CA 1.750 57.147 55.300 0.162 0.000 1.110 238 M CB -0.709 31.967 32.600 0.125 0.000 1.374 238 M HN 0.350 nan 8.290 nan 0.000 0.411 239 G N -0.188 108.682 108.800 0.117 0.000 2.418 239 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 239 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 239 G C 1.485 176.438 174.900 0.088 0.000 1.158 239 G CA 0.953 46.103 45.100 0.083 0.000 0.771 239 G HN 0.474 nan 8.290 nan 0.000 0.545 240 L N 0.697 121.973 121.223 0.089 0.000 2.046 240 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 240 L C 3.403 180.412 176.870 0.232 0.000 1.077 240 L CA 1.059 55.923 54.840 0.039 0.000 0.747 240 L CB -0.378 41.557 42.059 -0.207 0.000 0.896 240 L HN 0.314 nan 8.230 nan 0.000 0.432 241 A N 0.059 123.095 122.820 0.361 0.000 1.933 241 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 241 A C 2.325 180.029 177.584 0.199 0.000 1.175 241 A CA 1.768 54.004 52.037 0.331 0.000 0.628 241 A CB -0.447 18.677 19.000 0.206 0.000 0.814 241 A HN 0.310 nan 8.150 nan 0.000 0.444 242 R N 0.350 120.938 120.500 0.146 0.000 2.075 242 R HA -0.000 4.340 4.340 -0.000 0.000 0.232 242 R C 1.708 178.071 176.300 0.104 0.000 1.126 242 R CA 1.819 57.982 56.100 0.104 0.000 0.963 242 R CB -0.749 29.599 30.300 0.079 0.000 0.858 242 R HN 0.530 nan 8.270 nan 0.000 0.435 243 I N 0.028 120.661 120.570 0.104 0.000 2.226 243 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 243 I C 1.843 178.033 176.117 0.121 0.000 1.100 243 I CA 1.770 63.123 61.300 0.089 0.000 1.374 243 I CB -0.490 37.551 38.000 0.069 0.000 1.057 243 I HN 0.235 nan 8.210 nan 0.000 0.413 244 T N 0.022 114.693 114.554 0.196 0.000 2.684 244 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 244 T C 1.817 176.703 174.700 0.310 0.000 1.036 244 T CA 1.704 63.988 62.100 0.306 0.000 1.148 244 T CB -0.302 68.812 68.868 0.410 0.000 0.863 244 T HN 0.457 nan 8.240 nan 0.000 0.436 245 E N 1.022 121.350 120.200 0.213 0.000 2.058 245 E HA -0.192 4.157 4.350 -0.000 0.000 0.194 245 E C 2.448 179.123 176.600 0.126 0.000 0.997 245 E CA 1.250 57.749 56.400 0.165 0.000 0.801 245 E CB -0.253 29.510 29.700 0.106 0.000 0.746 245 E HN 0.478 nan 8.360 nan 0.000 0.450 246 A N 0.912 123.783 122.820 0.085 0.000 1.940 246 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 246 A C 2.154 179.743 177.584 0.008 0.000 1.176 246 A CA 1.352 53.414 52.037 0.042 0.000 0.631 246 A CB -0.518 18.500 19.000 0.031 0.000 0.814 246 A HN 0.337 nan 8.150 nan 0.000 0.446 247 I N -2.154 118.402 120.570 -0.022 0.000 2.162 247 I HA -0.173 3.997 4.170 -0.000 0.000 0.238 247 I C 2.138 178.118 176.117 -0.229 0.000 1.076 247 I CA 1.285 62.475 61.300 -0.182 0.000 1.353 247 I CB -0.395 37.406 38.000 -0.332 0.000 1.063 247 I HN 0.288 nan 8.210 nan 0.000 0.408 248 F N 0.785 120.753 119.950 0.030 0.000 2.293 248 F HA -0.071 4.456 4.527 -0.000 0.000 0.300 248 F C 2.091 177.895 175.800 0.008 0.000 1.086 248 F CA 0.900 58.911 58.000 0.018 0.000 1.375 248 F CB -0.260 38.753 39.000 0.022 0.000 1.045 248 F HN -0.067 nan 8.300 nan 0.000 0.516 249 R N 0.337 120.928 120.500 0.152 0.000 2.356 249 R HA 0.045 4.385 4.340 -0.000 0.000 0.234 249 R C 0.073 176.395 176.300 0.037 0.000 0.929 249 R CA -0.100 56.051 56.100 0.084 0.000 1.084 249 R CB -1.414 28.929 30.300 0.072 0.000 1.105 249 R HN 0.146 nan 8.270 nan 0.000 0.515 250 N N 2.107 120.814 118.700 0.012 0.000 2.699 250 N HA -0.197 4.543 4.740 -0.000 0.000 0.256 250 N C 0.173 175.679 175.510 -0.006 0.000 0.993 250 N CA 0.705 53.747 53.050 -0.013 0.000 0.759 250 N CB -0.579 37.901 38.487 -0.012 0.000 0.906 250 N HN 0.417 nan 8.380 nan 0.000 0.541 251 E N 0.100 120.299 120.200 -0.001 0.000 2.216 251 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 251 E C -0.047 176.551 176.600 -0.003 0.000 0.988 251 E CA 0.481 56.883 56.400 0.004 0.000 0.834 251 E CB 0.060 29.767 29.700 0.012 0.000 0.772 251 E HN 0.457 nan 8.360 nan 0.000 0.479 252 D N -0.023 120.372 120.400 -0.008 0.000 2.772 252 D HA -0.172 4.468 4.640 -0.000 0.000 0.233 252 D C -0.641 175.655 176.300 -0.007 0.000 1.143 252 D CA 1.026 55.020 54.000 -0.010 0.000 0.700 252 D CB -1.313 39.480 40.800 -0.012 0.000 1.076 252 D HN 0.259 nan 8.370 nan 0.000 0.430 253 A N -0.215 122.604 122.820 -0.002 0.000 2.354 253 A HA 0.509 4.829 4.320 -0.000 0.000 0.269 253 A C 0.584 178.169 177.584 0.002 0.000 1.109 253 A CA -0.385 51.654 52.037 0.002 0.000 0.800 253 A CB 1.020 20.026 19.000 0.010 0.000 1.045 253 A HN 0.079 nan 8.150 nan 0.000 0.489 254 V N 4.099 124.013 119.914 -0.000 0.000 2.408 254 V HA 0.345 4.465 4.120 -0.000 0.000 0.267 254 V C 0.043 176.142 176.094 0.009 0.000 1.047 254 V CA 0.208 62.508 62.300 0.000 0.000 0.937 254 V CB 0.054 31.872 31.823 -0.008 0.000 0.999 254 V HN 0.682 nan 8.190 nan 0.000 0.472 255 L N 4.097 125.329 121.223 0.014 0.000 2.388 255 L HA 0.569 4.909 4.340 -0.000 0.000 0.264 255 L C 0.263 177.149 176.870 0.026 0.000 0.998 255 L CA -0.722 54.132 54.840 0.023 0.000 0.817 255 L CB 2.769 44.844 42.059 0.027 0.000 1.338 255 L HN 0.663 nan 8.230 nan 0.000 0.414 256 T N 0.310 114.883 114.554 0.032 0.000 2.727 256 T HA 0.520 4.870 4.350 -0.000 0.000 0.295 256 T C -0.172 174.549 174.700 0.035 0.000 0.915 256 T CA -0.588 61.533 62.100 0.035 0.000 1.066 256 T CB 0.541 69.435 68.868 0.043 0.000 0.891 256 T HN 0.443 nan 8.240 nan 0.000 0.516 257 V N -0.044 119.891 119.914 0.036 0.000 3.158 257 V HA 0.815 4.935 4.120 -0.000 0.000 0.311 257 V C -0.011 176.118 176.094 0.058 0.000 1.181 257 V CA -1.234 61.091 62.300 0.042 0.000 1.054 257 V CB 1.674 33.525 31.823 0.046 0.000 1.085 257 V HN 0.785 nan 8.190 nan 0.000 0.446 258 S N 1.041 116.795 115.700 0.089 0.000 2.439 258 S HA 0.774 5.244 4.470 -0.000 0.000 0.282 258 S C -0.086 174.640 174.600 0.211 0.000 1.170 258 S CA 0.317 58.608 58.200 0.152 0.000 1.054 258 S CB -0.362 62.947 63.200 0.182 0.000 0.956 258 S HN 1.796 nan 8.310 nan 0.000 0.490 259 A N 4.445 127.261 122.820 -0.007 0.000 2.454 259 A HA 0.708 5.028 4.320 -0.000 0.000 0.302 259 A C -0.861 176.194 177.584 -0.881 0.000 1.079 259 A CA -0.833 50.997 52.037 -0.345 0.000 0.731 259 A CB 1.017 19.913 19.000 -0.175 0.000 1.299 259 A HN 0.806 nan 8.150 nan 0.000 0.413 260 L N 1.817 122.154 121.223 -1.478 0.000 2.410 260 L HA 0.387 4.727 4.340 -0.000 0.000 0.273 260 L C -0.611 175.959 176.870 -0.500 0.000 1.144 260 L CA 0.386 54.525 54.840 -1.169 0.000 0.863 260 L CB -0.097 41.206 42.059 -1.261 0.000 1.140 260 L HN 0.529 nan 8.230 nan 0.000 0.463 261 L N 5.799 126.857 121.223 -0.275 0.000 2.307 261 L HA 0.425 4.765 4.340 -0.000 0.000 0.282 261 L C 0.147 176.968 176.870 -0.081 0.000 1.051 261 L CA -0.324 54.458 54.840 -0.097 0.000 0.804 261 L CB 0.862 42.947 42.059 0.043 0.000 1.197 261 L HN 0.628 nan 8.230 nan 0.000 0.431 262 E N 2.557 122.723 120.200 -0.056 0.000 3.898 262 E HA 0.321 4.671 4.350 -0.000 0.000 0.219 262 E C 0.641 177.239 176.600 -0.002 0.000 1.207 262 E CA 0.062 56.447 56.400 -0.025 0.000 1.240 262 E CB 1.147 30.825 29.700 -0.037 0.000 1.239 262 E HN 1.014 nan 8.360 nan 0.000 0.422 263 G N 1.466 110.277 108.800 0.019 0.000 2.307 263 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.210 263 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.210 263 G C 0.188 175.095 174.900 0.011 0.000 1.005 263 G CA -0.636 44.474 45.100 0.016 0.000 0.634 263 G HN 0.323 nan 8.290 nan 0.000 0.496 264 E N -0.123 120.084 120.200 0.012 0.000 2.413 264 E HA 0.480 4.830 4.350 -0.000 0.000 0.263 264 E C 0.546 177.215 176.600 0.116 0.000 1.015 264 E CA 0.027 56.410 56.400 -0.028 0.000 0.916 264 E CB -0.086 29.621 29.700 0.012 0.000 0.947 264 E HN 0.500 nan 8.360 nan 0.000 0.440 265 Y N 0.582 120.858 120.300 -0.040 0.000 4.324 265 Y HA -0.358 4.192 4.550 -0.000 0.000 0.224 265 Y C 0.204 176.138 175.900 0.056 0.000 1.113 265 Y CA 1.070 59.146 58.100 -0.040 0.000 1.887 265 Y CB -2.285 36.105 38.460 -0.116 0.000 1.602 265 Y HN 0.780 nan 8.280 nan 0.000 0.654 266 E N -1.803 118.468 120.200 0.118 0.000 2.791 266 E HA -0.243 4.107 4.350 -0.000 0.000 0.271 266 E C -0.183 176.493 176.600 0.127 0.000 1.044 266 E CA 0.922 57.382 56.400 0.099 0.000 0.814 266 E CB -0.674 29.076 29.700 0.084 0.000 1.400 266 E HN 0.554 nan 8.360 nan 0.000 0.423 267 E N 0.429 120.724 120.200 0.158 0.000 2.277 267 E HA 0.523 4.873 4.350 -0.000 0.000 0.266 267 E C -0.191 176.459 176.600 0.084 0.000 0.901 267 E CA -0.400 56.077 56.400 0.128 0.000 0.782 267 E CB 1.691 31.494 29.700 0.172 0.000 1.228 267 E HN 0.145 nan 8.360 nan 0.000 0.424 268 E N 0.316 120.550 120.200 0.057 0.000 2.367 268 E HA 0.227 4.577 4.350 -0.000 0.000 0.273 268 E C -1.248 175.388 176.600 0.059 0.000 0.903 268 E CA -0.720 55.710 56.400 0.050 0.000 0.764 268 E CB 1.564 31.297 29.700 0.054 0.000 1.252 268 E HN 0.374 nan 8.360 nan 0.000 0.446 269 D N 0.789 121.242 120.400 0.089 0.000 2.699 269 D HA -0.158 4.482 4.640 -0.000 0.000 0.239 269 D C -1.740 174.664 176.300 0.175 0.000 1.136 269 D CA 0.746 54.869 54.000 0.204 0.000 0.668 269 D CB -0.554 40.365 40.800 0.199 0.000 1.060 269 D HN 0.179 nan 8.370 nan 0.000 0.429 270 V N 1.021 121.010 119.914 0.125 0.000 2.924 270 V HA 0.493 4.613 4.120 -0.000 0.000 0.300 270 V C -1.299 174.858 176.094 0.105 0.000 1.227 270 V CA -0.916 61.430 62.300 0.076 0.000 0.954 270 V CB 1.586 33.381 31.823 -0.046 0.000 1.055 270 V HN 0.058 nan 8.190 nan 0.000 0.429 271 Y N 5.952 126.303 120.300 0.084 0.000 2.304 271 Y HA 0.760 5.310 4.550 -0.000 0.000 0.328 271 Y C 0.333 176.216 175.900 -0.028 0.000 1.123 271 Y CA 0.198 58.313 58.100 0.025 0.000 1.218 271 Y CB 1.554 40.049 38.460 0.058 0.000 1.207 271 Y HN 0.686 nan 8.280 nan 0.000 0.495 272 I N 0.860 121.467 120.570 0.061 0.000 2.947 272 I HA 0.480 4.650 4.170 -0.000 0.000 0.301 272 I C -0.479 175.664 176.117 0.042 0.000 1.453 272 I CA -0.896 60.407 61.300 0.007 0.000 0.984 272 I CB 1.939 39.858 38.000 -0.135 0.000 1.333 272 I HN 0.663 nan 8.210 nan 0.000 0.475 273 G N 4.419 113.248 108.800 0.047 0.000 2.354 273 G HA2 0.520 4.480 3.960 -0.000 0.000 0.266 273 G HA3 0.520 4.480 3.960 -0.000 0.000 0.266 273 G C -0.756 174.200 174.900 0.094 0.000 1.242 273 G CA 0.042 45.185 45.100 0.072 0.000 0.923 273 G HN 0.797 nan 8.290 nan 0.000 0.476 274 V N 0.216 120.161 119.914 0.051 0.000 3.147 274 V HA 0.754 4.874 4.120 -0.000 0.000 0.306 274 V C -2.686 173.422 176.094 0.023 0.000 1.209 274 V CA -2.783 59.520 62.300 0.005 0.000 1.023 274 V CB 2.320 34.142 31.823 -0.001 0.000 1.059 274 V HN 0.555 nan 8.190 nan 0.000 0.435 275 P HA 0.505 nan 4.420 nan 0.000 0.268 275 P C -0.531 176.787 177.300 0.030 0.000 1.204 275 P CA 0.470 63.586 63.100 0.027 0.000 0.768 275 P CB 1.257 32.969 31.700 0.020 0.000 0.842 276 A N 3.160 125.990 122.820 0.016 0.000 2.549 276 A HA 0.501 4.821 4.320 -0.000 0.000 0.297 276 A C -0.914 176.670 177.584 -0.001 0.000 1.061 276 A CA -0.698 51.343 52.037 0.006 0.000 0.690 276 A CB 1.376 20.377 19.000 0.001 0.000 1.287 276 A HN 0.263 nan 8.150 nan 0.000 0.402 277 V N 3.325 123.233 119.914 -0.009 0.000 2.455 277 V HA 0.287 4.406 4.120 -0.000 0.000 0.273 277 V C -0.287 175.800 176.094 -0.011 0.000 1.045 277 V CA -0.117 62.177 62.300 -0.011 0.000 0.976 277 V CB 0.643 32.455 31.823 -0.017 0.000 0.993 277 V HN 0.588 nan 8.190 nan 0.000 0.475 278 I N 5.873 126.439 120.570 -0.007 0.000 2.404 278 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 278 I C -0.042 176.064 176.117 -0.019 0.000 0.992 278 I CA -0.296 60.998 61.300 -0.009 0.000 1.149 278 I CB 1.580 39.581 38.000 0.002 0.000 1.315 278 I HN 0.890 nan 8.210 nan 0.000 0.446 279 N N 4.693 123.372 118.700 -0.034 0.000 3.418 279 N HA 0.295 5.035 4.740 -0.000 0.000 0.316 279 N C 0.396 175.857 175.510 -0.081 0.000 1.601 279 N CA -0.744 52.280 53.050 -0.044 0.000 0.805 279 N CB 0.692 39.160 38.487 -0.033 0.000 1.873 279 N HN 0.180 nan 8.380 nan 0.000 0.615 280 R N -0.238 120.209 120.500 -0.088 0.000 2.241 280 R HA 0.102 4.441 4.340 -0.000 0.000 0.224 280 R C 0.589 176.807 176.300 -0.136 0.000 1.101 280 R CA 1.511 57.525 56.100 -0.142 0.000 0.995 280 R CB -1.067 29.171 30.300 -0.103 0.000 0.870 280 R HN 0.765 nan 8.270 nan 0.000 0.463 281 N N -1.087 117.561 118.700 -0.086 0.000 2.336 281 N HA 0.149 4.889 4.740 -0.000 0.000 0.189 281 N C 0.196 175.675 175.510 -0.051 0.000 1.113 281 N CA 0.442 53.452 53.050 -0.066 0.000 0.858 281 N CB 0.566 39.028 38.487 -0.042 0.000 0.970 281 N HN 0.351 nan 8.380 nan 0.000 0.471 282 G N 0.644 109.409 108.800 -0.059 0.000 2.715 282 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.221 282 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.221 282 G C -0.555 174.336 174.900 -0.015 0.000 1.204 282 G CA -0.499 44.584 45.100 -0.028 0.000 1.063 282 G HN 0.097 nan 8.290 nan 0.000 0.586 283 I N 2.576 123.146 120.570 -0.000 0.000 2.322 283 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 283 I C 1.770 177.875 176.117 -0.021 0.000 1.060 283 I CA -0.190 61.104 61.300 -0.010 0.000 1.309 283 I CB 1.363 39.353 38.000 -0.017 0.000 1.415 283 I HN 0.631 nan 8.210 nan 0.000 0.492 284 R N 6.084 126.571 120.500 -0.022 0.000 2.062 284 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 284 R C 0.178 176.460 176.300 -0.029 0.000 1.128 284 R CA 1.149 57.234 56.100 -0.024 0.000 0.960 284 R CB 0.242 30.528 30.300 -0.023 0.000 0.855 284 R HN 0.874 nan 8.270 nan 0.000 0.432 285 N N -1.708 116.973 118.700 -0.031 0.000 2.859 285 N HA 0.044 4.784 4.740 -0.000 0.000 0.250 285 N C -1.398 174.093 175.510 -0.033 0.000 1.341 285 N CA -0.656 52.372 53.050 -0.037 0.000 0.881 285 N CB 1.691 40.156 38.487 -0.037 0.000 1.516 285 N HN -0.197 nan 8.380 nan 0.000 0.503 286 V N 0.881 120.775 119.914 -0.034 0.000 2.649 286 V HA 0.212 4.332 4.120 -0.000 0.000 0.292 286 V C 0.246 176.334 176.094 -0.011 0.000 1.055 286 V CA -0.573 61.724 62.300 -0.005 0.000 1.023 286 V CB 1.403 33.238 31.823 0.020 0.000 0.992 286 V HN 0.472 nan 8.190 nan 0.000 0.480 287 V N 4.557 124.477 119.914 0.011 0.000 2.383 287 V HA 0.264 4.384 4.120 -0.000 0.000 0.275 287 V C 0.256 176.332 176.094 -0.031 0.000 1.036 287 V CA -0.402 61.883 62.300 -0.024 0.000 0.889 287 V CB 1.346 33.158 31.823 -0.018 0.000 0.985 287 V HN 0.968 nan 8.190 nan 0.000 0.459 288 E N 5.997 126.084 120.200 -0.188 0.000 2.046 288 E HA 0.443 4.793 4.350 -0.000 0.000 0.279 288 E C -0.275 176.146 176.600 -0.298 0.000 0.989 288 E CA -0.526 55.580 56.400 -0.490 0.000 0.798 288 E CB 0.779 30.069 29.700 -0.683 0.000 1.086 288 E HN 0.759 nan 8.360 nan 0.000 0.399 289 I N 1.345 121.826 120.570 -0.147 0.000 2.566 289 I HA 0.604 4.774 4.170 -0.000 0.000 0.303 289 I C -2.312 173.793 176.117 -0.019 0.000 0.983 289 I CA -2.943 58.307 61.300 -0.083 0.000 1.235 289 I CB 1.065 39.015 38.000 -0.083 0.000 1.386 289 I HN 0.307 nan 8.210 nan 0.000 0.494 290 P HA 0.320 nan 4.420 nan 0.000 0.271 290 P C -1.009 176.424 177.300 0.222 0.000 1.216 290 P CA 0.074 63.239 63.100 0.108 0.000 0.771 290 P CB 0.656 32.442 31.700 0.143 0.000 0.864 291 L N 2.774 124.069 121.223 0.119 0.000 2.342 291 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 291 L C 0.888 177.785 176.870 0.044 0.000 1.008 291 L CA -1.135 53.761 54.840 0.093 0.000 0.818 291 L CB 1.526 43.626 42.059 0.068 0.000 1.296 291 L HN 0.382 nan 8.230 nan 0.000 0.427 292 N N -0.075 118.632 118.700 0.011 0.000 2.327 292 N HA 0.013 4.753 4.740 -0.000 0.000 0.257 292 N C 0.180 175.701 175.510 0.018 0.000 1.281 292 N CA -0.297 52.755 53.050 0.003 0.000 0.942 292 N CB 0.386 38.863 38.487 -0.016 0.000 1.199 292 N HN 0.519 nan 8.380 nan 0.000 0.532 293 D N -0.823 119.585 120.400 0.013 0.000 2.123 293 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 293 D C 1.453 177.766 176.300 0.022 0.000 0.992 293 D CA 1.712 55.724 54.000 0.019 0.000 0.833 293 D CB -0.036 40.770 40.800 0.011 0.000 0.954 293 D HN 0.843 nan 8.370 nan 0.000 0.455 294 E N 0.636 120.845 120.200 0.014 0.000 2.077 294 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 294 E C 1.689 178.303 176.600 0.023 0.000 0.989 294 E CA 1.124 57.531 56.400 0.012 0.000 0.800 294 E CB 0.062 29.766 29.700 0.007 0.000 0.746 294 E HN 0.326 nan 8.360 nan 0.000 0.452 295 E N 0.258 120.476 120.200 0.030 0.000 2.077 295 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 295 E C 2.317 178.970 176.600 0.087 0.000 0.989 295 E CA 1.289 57.714 56.400 0.043 0.000 0.800 295 E CB -0.044 29.675 29.700 0.031 0.000 0.746 295 E HN 0.359 nan 8.360 nan 0.000 0.452 296 Q N 0.302 120.150 119.800 0.080 0.000 2.061 296 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 296 Q C 2.410 178.492 176.000 0.137 0.000 0.984 296 Q CA 1.608 57.479 55.803 0.114 0.000 0.846 296 Q CB -0.059 28.728 28.738 0.082 0.000 0.902 296 Q HN 0.119 nan 8.270 nan 0.000 0.421 297 S N 0.853 116.606 115.700 0.087 0.000 2.356 297 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 297 S C 1.773 176.428 174.600 0.092 0.000 1.032 297 S CA 1.334 59.577 58.200 0.072 0.000 1.005 297 S CB -0.123 63.093 63.200 0.026 0.000 0.867 297 S HN 0.275 nan 8.310 nan 0.000 0.449 298 K N 0.093 120.541 120.400 0.080 0.000 2.097 298 K HA 0.000 4.320 4.320 -0.000 0.000 0.205 298 K C 1.853 178.532 176.600 0.131 0.000 1.050 298 K CA 1.104 57.440 56.287 0.081 0.000 0.938 298 K CB -0.260 32.255 32.500 0.026 0.000 0.718 298 K HN 0.299 nan 8.250 nan 0.000 0.442 299 F N 1.592 121.541 119.950 -0.001 0.000 2.146 299 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 299 F C 2.176 177.973 175.800 -0.006 0.000 1.096 299 F CA 1.302 59.282 58.000 -0.033 0.000 1.275 299 F CB -0.266 38.687 39.000 -0.079 0.000 1.008 299 F HN -0.028 nan 8.300 nan 0.000 0.480 300 A N -0.638 122.295 122.820 0.189 0.000 1.908 300 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 300 A C 2.015 179.599 177.584 0.001 0.000 1.181 300 A CA 2.148 54.239 52.037 0.089 0.000 0.627 300 A CB -1.426 17.652 19.000 0.131 0.000 0.818 300 A HN 0.668 nan 8.150 nan 0.000 0.445 301 H N -0.546 118.491 119.070 -0.054 0.000 2.387 301 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 301 H C 2.387 177.643 175.328 -0.120 0.000 1.090 301 H CA 1.900 57.908 56.048 -0.067 0.000 1.332 301 H CB -0.163 29.575 29.762 -0.040 0.000 1.386 301 H HN 0.406 nan 8.280 nan 0.000 0.516 302 S N -0.650 114.946 115.700 -0.174 0.000 2.356 302 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 302 S C 2.391 176.776 174.600 -0.358 0.000 1.032 302 S CA 1.096 59.127 58.200 -0.282 0.000 1.005 302 S CB -0.746 62.286 63.200 -0.280 0.000 0.867 302 S HN 0.642 nan 8.310 nan 0.000 0.449 303 A N 1.424 123.983 122.820 -0.435 0.000 1.902 303 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 303 A C 2.115 179.558 177.584 -0.236 0.000 1.181 303 A CA 1.924 53.748 52.037 -0.355 0.000 0.623 303 A CB -0.712 18.079 19.000 -0.348 0.000 0.818 303 A HN 0.634 nan 8.150 nan 0.000 0.443 304 K N -0.817 119.453 120.400 -0.216 0.000 2.063 304 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 304 K C 2.029 178.500 176.600 -0.216 0.000 1.048 304 K CA 1.906 58.084 56.287 -0.181 0.000 0.928 304 K CB -0.404 32.006 32.500 -0.151 0.000 0.713 304 K HN 0.440 nan 8.250 nan 0.000 0.442 305 T N 2.069 116.439 114.554 -0.306 0.000 2.665 305 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 305 T C 1.822 176.405 174.700 -0.195 0.000 1.035 305 T CA 1.596 63.530 62.100 -0.276 0.000 1.151 305 T CB -0.184 68.479 68.868 -0.342 0.000 0.862 305 T HN 0.175 nan 8.240 nan 0.000 0.438 306 L N 0.291 121.397 121.223 -0.196 0.000 2.017 306 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 306 L C 2.665 179.431 176.870 -0.173 0.000 1.073 306 L CA 1.454 56.193 54.840 -0.168 0.000 0.745 306 L CB -0.429 41.531 42.059 -0.165 0.000 0.894 306 L HN 0.234 nan 8.230 nan 0.000 0.432 307 K N -0.341 119.956 120.400 -0.171 0.000 2.148 307 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 307 K C 1.634 178.153 176.600 -0.134 0.000 1.050 307 K CA 1.222 57.411 56.287 -0.162 0.000 0.942 307 K CB -0.120 32.302 32.500 -0.129 0.000 0.724 307 K HN 0.259 nan 8.250 nan 0.000 0.446 308 D N 1.007 121.333 120.400 -0.123 0.000 2.097 308 D HA -0.113 4.526 4.640 -0.000 0.000 0.197 308 D C 1.868 178.113 176.300 -0.093 0.000 0.984 308 D CA 0.828 54.770 54.000 -0.098 0.000 0.826 308 D CB -0.077 40.665 40.800 -0.096 0.000 0.973 308 D HN 0.014 nan 8.370 nan 0.000 0.460 309 I N 0.788 121.295 120.570 -0.105 0.000 2.208 309 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 309 I C 2.403 178.463 176.117 -0.095 0.000 1.097 309 I CA 1.110 62.355 61.300 -0.092 0.000 1.363 309 I CB -0.890 37.051 38.000 -0.098 0.000 1.051 309 I HN 0.107 nan 8.210 nan 0.000 0.413 310 M N -0.004 119.519 119.600 -0.129 0.000 2.229 310 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 310 M C 2.365 178.606 176.300 -0.098 0.000 1.063 310 M CA 1.639 56.853 55.300 -0.144 0.000 1.114 310 M CB -0.367 32.077 32.600 -0.259 0.000 1.387 310 M HN 0.243 nan 8.290 nan 0.000 0.420 311 A N 0.251 123.020 122.820 -0.086 0.000 1.930 311 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 311 A C 1.094 178.656 177.584 -0.037 0.000 1.175 311 A CA 1.024 53.029 52.037 -0.053 0.000 0.627 311 A CB -0.431 18.539 19.000 -0.049 0.000 0.815 311 A HN 0.469 nan 8.150 nan 0.000 0.443 312 E N 0.000 120.175 120.200 -0.042 0.000 2.725 312 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 312 E CA 0.000 56.382 56.400 -0.029 0.000 0.976 312 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440