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 2hfs_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPVKSKTTG KNIGYGKVIL FGEHFVVHGA EAIVAGISEY TECRLEINPG DATA SEQUENCE VPGLQVDDQR PAIPGYIAQK RDEQIKAHQL VLDHLKVDLS GDGLKXFIGG DATA SEQUENCE PLVPSSGIGA SASDVVAFSR ALSELYQLNL TDEEVNLSAF VGEGGYHGTP DATA SEQUENCE SGADNTAATY GGLILYRRQN GKSVFKPIAF QQRLYLVVVG TGINASTAKV DATA SEQUENCE VNDVHKXKQQ QPVQFKRLYD NYTHIVSQAR EALQKGDLQR LGQLXNANHD DATA SEQUENCE LCRQIDVSCR ELESIVQTCR TYGALGAKLS GTGRGGIAVA LAASSDQRDA DATA SEQUENCE IVKGLKAKCP EAKFIWRYTV QPSAA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.676 174.600 0.127 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.060 63.200 -0.233 0.000 0.593 3 K N 2.244 122.775 120.400 0.217 0.000 2.123 3 K HA 0.686 5.005 4.320 -0.001 0.000 0.259 3 K C -2.875 173.856 176.600 0.217 0.000 0.960 3 K CA -2.150 54.278 56.287 0.236 0.000 0.872 3 K CB 0.650 33.208 32.500 0.095 0.000 1.079 3 K HN 0.202 nan 8.250 nan 0.000 0.440 4 P HA 0.024 nan 4.420 nan 0.000 0.276 4 P C -0.017 177.138 177.300 -0.241 0.000 1.253 4 P CA -0.203 62.595 63.100 -0.503 0.000 0.766 4 P CB 0.881 32.294 31.700 -0.478 0.000 0.845 5 V N 3.440 123.217 119.914 -0.228 0.000 2.492 5 V HA -0.010 4.109 4.120 -0.001 0.000 0.241 5 V C 1.042 177.064 176.094 -0.120 0.000 1.041 5 V CA 1.453 63.683 62.300 -0.116 0.000 1.057 5 V CB -0.474 31.310 31.823 -0.065 0.000 0.711 5 V HN 0.455 nan 8.190 nan 0.000 0.468 6 K N 0.481 120.790 120.400 -0.152 0.000 2.095 6 K HA 0.309 4.628 4.320 -0.001 0.000 0.252 6 K C 1.234 177.753 176.600 -0.135 0.000 0.977 6 K CA 0.500 56.716 56.287 -0.119 0.000 0.900 6 K CB 1.537 33.978 32.500 -0.099 0.000 1.060 6 K HN 0.272 nan 8.250 nan 0.000 0.449 7 S N 1.254 116.899 115.700 -0.092 0.000 2.425 7 S HA -0.030 4.440 4.470 -0.001 0.000 0.225 7 S C 0.483 175.042 174.600 -0.069 0.000 1.024 7 S CA 0.596 58.748 58.200 -0.079 0.000 0.951 7 S CB 0.170 63.338 63.200 -0.054 0.000 0.796 7 S HN 0.578 nan 8.310 nan 0.000 0.498 8 K N 1.717 122.081 120.400 -0.060 0.000 2.543 8 K HA 0.297 4.617 4.320 -0.001 0.000 0.255 8 K C -1.094 175.482 176.600 -0.039 0.000 0.934 8 K CA -0.350 55.913 56.287 -0.041 0.000 0.810 8 K CB 1.866 34.346 32.500 -0.034 0.000 1.315 8 K HN 0.277 nan 8.250 nan 0.000 0.433 9 T N 0.227 114.766 114.554 -0.025 0.000 2.926 9 T HA 0.116 4.465 4.350 -0.001 0.000 0.307 9 T C 0.925 175.614 174.700 -0.019 0.000 1.059 9 T CA 0.220 62.308 62.100 -0.020 0.000 1.122 9 T CB 1.004 69.873 68.868 0.001 0.000 0.972 9 T HN 0.710 nan 8.240 nan 0.000 0.545 10 T N -1.224 113.317 114.554 -0.022 0.000 3.004 10 T HA 0.406 4.755 4.350 -0.001 0.000 0.266 10 T C 1.180 175.867 174.700 -0.020 0.000 0.986 10 T CA -0.028 62.058 62.100 -0.022 0.000 0.902 10 T CB -0.069 68.784 68.868 -0.024 0.000 1.118 10 T HN 0.884 nan 8.240 nan 0.000 0.522 11 G N 1.222 110.010 108.800 -0.021 0.000 2.516 11 G HA2 0.486 4.445 3.960 -0.001 0.000 0.276 11 G HA3 0.486 4.445 3.960 -0.001 0.000 0.276 11 G C -0.688 174.196 174.900 -0.028 0.000 1.390 11 G CA -0.795 44.289 45.100 -0.027 0.000 1.050 11 G HN 0.380 nan 8.290 nan 0.000 0.519 12 K N 0.574 120.945 120.400 -0.048 0.000 2.540 12 K HA 0.228 4.548 4.320 -0.001 0.000 0.218 12 K C -0.740 175.799 176.600 -0.101 0.000 1.017 12 K CA -0.421 55.824 56.287 -0.070 0.000 1.029 12 K CB -0.089 32.349 32.500 -0.103 0.000 1.348 12 K HN 0.316 nan 8.250 nan 0.000 0.508 13 N N 5.444 124.107 118.700 -0.061 0.000 2.439 13 N HA 0.319 5.059 4.740 -0.001 0.000 0.249 13 N C -0.552 174.913 175.510 -0.076 0.000 1.003 13 N CA -0.271 52.739 53.050 -0.067 0.000 0.942 13 N CB 0.913 39.388 38.487 -0.020 0.000 1.115 13 N HN 0.634 nan 8.380 nan 0.000 0.505 14 I N -2.025 118.445 120.570 -0.166 0.000 2.969 14 I HA 0.809 4.979 4.170 -0.001 0.000 0.307 14 I C -0.269 175.673 176.117 -0.292 0.000 1.149 14 I CA -1.151 60.029 61.300 -0.201 0.000 1.008 14 I CB 2.423 40.192 38.000 -0.385 0.000 1.232 14 I HN 0.256 nan 8.210 nan 0.000 0.435 15 G N 2.811 111.476 108.800 -0.225 0.000 2.513 15 G HA2 0.618 4.577 3.960 -0.001 0.000 0.317 15 G HA3 0.618 4.577 3.960 -0.001 0.000 0.317 15 G C -1.653 173.105 174.900 -0.237 0.000 1.277 15 G CA -0.466 44.475 45.100 -0.266 0.000 0.955 15 G HN 0.520 nan 8.290 nan 0.000 0.484 16 Y N 0.723 121.021 120.300 -0.003 0.000 2.301 16 Y HA 0.489 5.038 4.550 -0.001 0.000 0.328 16 Y C 1.387 177.237 175.900 -0.083 0.000 1.242 16 Y CA 0.187 58.277 58.100 -0.016 0.000 1.323 16 Y CB 0.975 39.424 38.460 -0.019 0.000 1.266 16 Y HN 0.664 nan 8.280 nan 0.000 0.527 17 G N 1.455 110.267 108.800 0.021 0.000 2.651 17 G HA2 0.358 4.317 3.960 -0.001 0.000 0.260 17 G HA3 0.358 4.317 3.960 -0.001 0.000 0.260 17 G C -0.873 173.975 174.900 -0.088 0.000 1.216 17 G CA -0.487 44.529 45.100 -0.140 0.000 0.913 17 G HN 0.405 nan 8.290 nan 0.000 0.535 18 K N -0.735 119.596 120.400 -0.115 0.000 2.535 18 K HA 0.452 4.772 4.320 -0.001 0.000 0.250 18 K C -1.182 175.393 176.600 -0.042 0.000 0.948 18 K CA -0.644 55.611 56.287 -0.053 0.000 0.796 18 K CB 1.767 34.246 32.500 -0.035 0.000 1.216 18 K HN 0.704 nan 8.250 nan 0.000 0.432 19 V N 2.546 122.456 119.914 -0.007 0.000 2.656 19 V HA 0.596 4.716 4.120 -0.001 0.000 0.307 19 V C -0.252 175.868 176.094 0.043 0.000 1.051 19 V CA -0.941 61.375 62.300 0.027 0.000 0.893 19 V CB 1.493 33.347 31.823 0.052 0.000 0.999 19 V HN 0.688 nan 8.190 nan 0.000 0.426 20 I N 5.342 125.943 120.570 0.050 0.000 2.363 20 I HA 0.213 4.382 4.170 -0.001 0.000 0.292 20 I C 1.106 177.245 176.117 0.036 0.000 1.075 20 I CA -0.104 61.237 61.300 0.068 0.000 1.333 20 I CB 1.329 39.372 38.000 0.072 0.000 1.415 20 I HN 0.721 nan 8.210 nan 0.000 0.502 21 L N 6.333 127.584 121.223 0.046 0.000 2.102 21 L HA 0.111 4.450 4.340 -0.001 0.000 0.202 21 L C -0.073 176.609 176.870 -0.315 0.000 1.076 21 L CA 1.179 55.967 54.840 -0.086 0.000 0.761 21 L CB 0.034 42.117 42.059 0.041 0.000 0.921 21 L HN 0.380 nan 8.230 nan 0.000 0.444 22 F N -1.359 118.663 119.950 0.120 0.000 2.569 22 F HA 0.549 5.075 4.527 -0.001 0.000 0.312 22 F C 0.717 176.641 175.800 0.206 0.000 1.109 22 F CA -0.293 57.823 58.000 0.194 0.000 0.919 22 F CB 2.012 41.132 39.000 0.201 0.000 1.211 22 F HN -0.019 nan 8.300 nan 0.000 0.446 23 G N 0.944 109.928 108.800 0.305 0.000 2.148 23 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.203 23 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.203 23 G C -0.163 174.734 174.900 -0.005 0.000 0.993 23 G CA -0.312 44.807 45.100 0.031 0.000 0.661 23 G HN 0.695 nan 8.290 nan 0.000 0.518 24 E N 0.976 121.189 120.200 0.021 0.000 2.481 24 E HA 0.081 4.430 4.350 -0.001 0.000 0.263 24 E C 1.125 177.656 176.600 -0.115 0.000 0.992 24 E CA 0.852 57.206 56.400 -0.076 0.000 0.938 24 E CB 0.253 29.898 29.700 -0.091 0.000 0.933 24 E HN 0.654 nan 8.360 nan 0.000 0.453 25 H N 1.459 120.480 119.070 -0.082 0.000 4.905 25 H HA -0.282 4.274 4.556 -0.001 0.000 0.065 25 H C 1.360 176.660 175.328 -0.045 0.000 0.584 25 H CA 2.276 58.248 56.048 -0.127 0.000 0.984 25 H CB -1.748 27.846 29.762 -0.279 0.000 0.446 25 H HN 0.615 nan 8.280 nan 0.000 0.786 26 F N 1.060 121.075 119.950 0.108 0.000 2.202 26 F HA -0.120 4.406 4.527 -0.000 0.000 0.301 26 F C 2.789 178.679 175.800 0.150 0.000 1.082 26 F CA 1.324 59.383 58.000 0.098 0.000 1.313 26 F CB -0.283 38.443 39.000 -0.456 0.000 1.024 26 F HN 0.115 nan 8.300 nan 0.000 0.495 27 V N -0.054 119.939 119.914 0.133 0.000 2.407 27 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 27 V C 2.132 178.203 176.094 -0.038 0.000 1.055 27 V CA 1.679 63.971 62.300 -0.013 0.000 1.049 27 V CB -0.328 31.390 31.823 -0.176 0.000 0.662 27 V HN 0.189 nan 8.190 nan 0.000 0.455 28 V N 0.188 120.080 119.914 -0.037 0.000 2.380 28 V HA -0.304 3.815 4.120 -0.001 0.000 0.251 28 V C 2.032 177.983 176.094 -0.239 0.000 1.063 28 V CA 2.637 64.819 62.300 -0.196 0.000 1.055 28 V CB -1.159 30.440 31.823 -0.374 0.000 0.657 28 V HN 0.809 nan 8.190 nan 0.000 0.455 29 H N -0.644 118.557 119.070 0.218 0.000 2.529 29 H HA 0.460 5.015 4.556 -0.001 0.000 0.277 29 H C 1.582 177.082 175.328 0.287 0.000 1.004 29 H CA 0.674 56.866 56.048 0.241 0.000 1.167 29 H CB 0.586 30.553 29.762 0.341 0.000 1.445 29 H HN 0.474 nan 8.280 nan 0.000 0.554 30 G N -0.400 108.601 108.800 0.336 0.000 2.205 30 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.180 30 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.180 30 G C 0.438 175.494 174.900 0.260 0.000 1.004 30 G CA -0.219 45.029 45.100 0.246 0.000 0.670 30 G HN 0.603 nan 8.290 nan 0.000 0.496 31 A N 0.175 123.185 122.820 0.317 0.000 2.304 31 A HA 0.701 5.021 4.320 -0.001 0.000 0.271 31 A C 0.369 178.005 177.584 0.087 0.000 1.091 31 A CA -0.089 52.041 52.037 0.155 0.000 0.812 31 A CB 0.429 19.513 19.000 0.139 0.000 1.056 31 A HN 0.402 nan 8.150 nan 0.000 0.489 32 E N -0.185 120.058 120.200 0.073 0.000 2.343 32 E HA 0.490 4.839 4.350 -0.001 0.000 0.269 32 E C -0.172 176.508 176.600 0.134 0.000 1.047 32 E CA -0.136 56.268 56.400 0.007 0.000 0.874 32 E CB 1.399 31.072 29.700 -0.045 0.000 1.033 32 E HN 0.730 nan 8.360 nan 0.000 0.409 33 A N 3.007 125.872 122.820 0.074 0.000 2.413 33 A HA 0.635 4.954 4.320 -0.001 0.000 0.307 33 A C -0.782 176.930 177.584 0.215 0.000 1.087 33 A CA -0.712 51.447 52.037 0.204 0.000 0.750 33 A CB 0.896 20.007 19.000 0.184 0.000 1.296 33 A HN 0.564 nan 8.150 nan 0.000 0.423 34 I N 1.987 122.719 120.570 0.271 0.000 2.354 34 I HA 0.385 4.554 4.170 -0.001 0.000 0.286 34 I C -0.781 175.471 176.117 0.225 0.000 1.007 34 I CA -0.691 60.746 61.300 0.227 0.000 1.167 34 I CB 1.641 39.780 38.000 0.233 0.000 1.320 34 I HN 0.290 nan 8.210 nan 0.000 0.458 35 V N 5.179 125.207 119.914 0.190 0.000 2.547 35 V HA 0.701 4.821 4.120 -0.001 0.000 0.299 35 V C 0.297 176.446 176.094 0.091 0.000 1.040 35 V CA -0.600 61.787 62.300 0.145 0.000 0.913 35 V CB 1.728 33.645 31.823 0.156 0.000 0.992 35 V HN 0.800 nan 8.190 nan 0.000 0.449 36 A N 2.947 125.802 122.820 0.058 0.000 2.287 36 A HA 0.755 5.074 4.320 -0.001 0.000 0.317 36 A C 0.347 177.931 177.584 0.000 0.000 1.220 36 A CA -0.227 51.824 52.037 0.023 0.000 0.835 36 A CB 0.943 19.952 19.000 0.015 0.000 1.180 36 A HN 1.080 nan 8.150 nan 0.000 0.500 37 G N 2.753 111.543 108.800 -0.017 0.000 2.338 37 G HA2 0.499 4.458 3.960 -0.001 0.000 0.295 37 G HA3 0.499 4.458 3.960 -0.001 0.000 0.295 37 G C 0.266 175.096 174.900 -0.117 0.000 1.132 37 G CA -0.377 44.700 45.100 -0.039 0.000 0.922 37 G HN 1.033 nan 8.290 nan 0.000 0.427 38 I N 0.345 120.856 120.570 -0.097 0.000 2.886 38 I HA 0.365 4.534 4.170 -0.001 0.000 0.299 38 I C 1.181 177.241 176.117 -0.096 0.000 1.044 38 I CA -0.757 60.477 61.300 -0.111 0.000 1.310 38 I CB 1.351 39.256 38.000 -0.158 0.000 1.441 38 I HN 0.282 nan 8.210 nan 0.000 0.578 39 S N 1.298 116.975 115.700 -0.039 0.000 2.383 39 S HA -0.081 4.388 4.470 -0.001 0.000 0.227 39 S C 0.428 175.211 174.600 0.305 0.000 1.026 39 S CA 0.897 59.144 58.200 0.077 0.000 0.981 39 S CB -0.524 62.727 63.200 0.086 0.000 0.818 39 S HN 0.690 nan 8.310 nan 0.000 0.472 40 E N 1.080 121.365 120.200 0.143 0.000 2.414 40 E HA 0.278 4.628 4.350 -0.001 0.000 0.263 40 E C -0.374 176.248 176.600 0.037 0.000 1.000 40 E CA 0.181 56.610 56.400 0.049 0.000 0.914 40 E CB 0.156 29.808 29.700 -0.081 0.000 0.948 40 E HN 0.528 nan 8.360 nan 0.000 0.444 41 Y N -1.417 118.875 120.300 -0.014 0.000 2.609 41 Y HA 0.671 5.221 4.550 -0.001 0.000 0.342 41 Y C -0.379 175.470 175.900 -0.084 0.000 1.058 41 Y CA -1.389 56.680 58.100 -0.051 0.000 1.055 41 Y CB 1.012 39.436 38.460 -0.059 0.000 1.292 41 Y HN 0.190 nan 8.280 nan 0.000 0.476 42 T N 1.859 116.439 114.554 0.043 0.000 2.875 42 T HA 0.329 4.678 4.350 -0.001 0.000 0.284 42 T C -1.075 173.737 174.700 0.186 0.000 0.995 42 T CA -0.630 61.483 62.100 0.021 0.000 1.060 42 T CB 1.115 69.959 68.868 -0.039 0.000 0.967 42 T HN 0.699 nan 8.240 nan 0.000 0.476 43 E N 0.860 121.171 120.200 0.184 0.000 2.212 43 E HA 0.522 4.871 4.350 -0.001 0.000 0.268 43 E C -1.288 175.393 176.600 0.135 0.000 0.902 43 E CA -0.777 55.740 56.400 0.195 0.000 0.779 43 E CB 1.268 31.142 29.700 0.289 0.000 1.172 43 E HN 0.678 nan 8.360 nan 0.000 0.409 44 C N 4.669 124.041 119.300 0.121 0.000 2.408 44 C HA 0.650 5.109 4.460 -0.001 0.000 0.321 44 C C -0.869 174.210 174.990 0.148 0.000 1.245 44 C CA -0.495 58.602 59.018 0.132 0.000 1.523 44 C CB 0.086 27.912 27.740 0.142 0.000 2.178 44 C HN 0.833 nan 8.230 nan 0.000 0.488 45 R N 4.809 125.422 120.500 0.189 0.000 2.599 45 R HA 0.794 5.133 4.340 -0.001 0.000 0.295 45 R C -1.298 175.088 176.300 0.143 0.000 0.963 45 R CA -0.496 55.693 56.100 0.149 0.000 0.883 45 R CB 1.604 31.989 30.300 0.142 0.000 1.171 45 R HN 0.679 nan 8.270 nan 0.000 0.450 46 L N 2.031 123.314 121.223 0.100 0.000 2.354 46 L HA 0.572 4.912 4.340 -0.001 0.000 0.269 46 L C -0.335 176.562 176.870 0.045 0.000 1.005 46 L CA -0.765 54.132 54.840 0.096 0.000 0.819 46 L CB 2.163 44.294 42.059 0.120 0.000 1.311 46 L HN 0.713 nan 8.230 nan 0.000 0.423 47 E N 2.072 122.298 120.200 0.042 0.000 2.366 47 E HA 0.480 4.829 4.350 -0.001 0.000 0.278 47 E C -0.797 175.808 176.600 0.009 0.000 0.923 47 E CA -0.998 55.407 56.400 0.007 0.000 0.761 47 E CB 2.452 32.154 29.700 0.003 0.000 1.231 47 E HN 0.572 nan 8.360 nan 0.000 0.443 48 I N -0.039 120.519 120.570 -0.020 0.000 2.813 48 I HA 0.190 4.359 4.170 -0.001 0.000 0.287 48 I C -0.352 175.768 176.117 0.006 0.000 1.196 48 I CA 0.036 61.328 61.300 -0.014 0.000 1.421 48 I CB 0.374 38.348 38.000 -0.044 0.000 1.365 48 I HN 0.628 nan 8.210 nan 0.000 0.591 49 N N 5.926 124.637 118.700 0.018 0.000 2.841 49 N HA 0.429 5.168 4.740 -0.001 0.000 0.257 49 N C -2.671 172.850 175.510 0.019 0.000 1.396 49 N CA -1.623 51.440 53.050 0.021 0.000 0.823 49 N CB 0.941 39.448 38.487 0.032 0.000 1.162 49 N HN 0.459 nan 8.380 nan 0.000 0.503 50 P HA 0.132 nan 4.420 nan 0.000 0.268 50 P C 0.730 178.037 177.300 0.011 0.000 1.204 50 P CA 0.706 63.812 63.100 0.009 0.000 0.768 50 P CB 0.859 32.561 31.700 0.002 0.000 0.842 51 G N 1.572 110.380 108.800 0.013 0.000 2.184 51 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.264 51 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.264 51 G C -0.076 174.833 174.900 0.014 0.000 0.975 51 G CA 0.071 45.178 45.100 0.012 0.000 0.642 51 G HN 0.523 nan 8.290 nan 0.000 0.536 52 V N 1.637 121.562 119.914 0.018 0.000 2.357 52 V HA 0.445 4.564 4.120 -0.001 0.000 0.281 52 V C -2.034 174.076 176.094 0.027 0.000 1.015 52 V CA -1.683 60.629 62.300 0.020 0.000 0.827 52 V CB 1.893 33.728 31.823 0.021 0.000 1.018 52 V HN 0.092 nan 8.190 nan 0.000 0.432 53 P HA 0.458 nan 4.420 nan 0.000 0.272 53 P C 0.676 177.997 177.300 0.034 0.000 1.230 53 P CA 1.077 64.195 63.100 0.030 0.000 0.788 53 P CB 0.856 32.570 31.700 0.023 0.000 0.949 54 G N 0.599 109.425 108.800 0.043 0.000 2.693 54 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.226 54 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.226 54 G C -1.350 173.586 174.900 0.059 0.000 1.354 54 G CA -0.683 44.445 45.100 0.048 0.000 0.873 54 G HN 0.674 nan 8.290 nan 0.000 0.562 55 L N 0.746 122.003 121.223 0.056 0.000 2.294 55 L HA 0.417 4.756 4.340 -0.001 0.000 0.283 55 L C -0.294 176.598 176.870 0.037 0.000 1.015 55 L CA -0.863 54.013 54.840 0.061 0.000 0.831 55 L CB 1.281 43.382 42.059 0.070 0.000 1.217 55 L HN 0.584 nan 8.230 nan 0.000 0.420 56 Q N 4.319 124.142 119.800 0.037 0.000 2.322 56 Q HA 0.328 4.668 4.340 -0.001 0.000 0.256 56 Q C -0.624 175.389 176.000 0.022 0.000 0.960 56 Q CA -0.309 55.511 55.803 0.028 0.000 0.934 56 Q CB 1.962 30.720 28.738 0.035 0.000 1.200 56 Q HN 0.342 nan 8.270 nan 0.000 0.435 57 V N 2.703 122.622 119.914 0.009 0.000 2.394 57 V HA 0.195 4.315 4.120 -0.001 0.000 0.282 57 V C -0.152 175.934 176.094 -0.014 0.000 1.031 57 V CA -0.654 61.642 62.300 -0.007 0.000 0.881 57 V CB 1.672 33.494 31.823 -0.001 0.000 0.982 57 V HN 0.598 nan 8.190 nan 0.000 0.451 58 D N 3.324 123.706 120.400 -0.030 0.000 2.432 58 D HA 0.161 4.800 4.640 -0.001 0.000 0.265 58 D C -0.659 175.511 176.300 -0.218 0.000 1.160 58 D CA -0.381 53.589 54.000 -0.051 0.000 0.911 58 D CB 0.745 41.591 40.800 0.076 0.000 1.052 58 D HN 0.475 nan 8.370 nan 0.000 0.508 59 D N 2.238 122.536 120.400 -0.170 0.000 2.393 59 D HA 0.120 4.759 4.640 -0.001 0.000 0.232 59 D C 0.113 176.275 176.300 -0.230 0.000 1.192 59 D CA 0.057 53.934 54.000 -0.205 0.000 0.882 59 D CB 0.848 41.590 40.800 -0.097 0.000 1.038 59 D HN 0.395 nan 8.370 nan 0.000 0.499 60 Q N 2.743 122.313 119.800 -0.384 0.000 2.155 60 Q HA 0.159 4.498 4.340 -0.001 0.000 0.220 60 Q C 0.108 175.995 176.000 -0.189 0.000 0.819 60 Q CA -0.378 55.252 55.803 -0.288 0.000 1.032 60 Q CB 0.954 29.464 28.738 -0.381 0.000 1.151 60 Q HN 0.271 nan 8.270 nan 0.000 0.487 61 R N 2.613 123.006 120.500 -0.178 0.000 2.640 61 R HA 0.006 4.346 4.340 -0.001 0.000 0.270 61 R C -1.907 174.334 176.300 -0.098 0.000 1.024 61 R CA -0.726 55.294 56.100 -0.134 0.000 1.085 61 R CB -0.085 30.133 30.300 -0.138 0.000 0.963 61 R HN -0.014 nan 8.270 nan 0.000 0.426 62 P HA 0.054 nan 4.420 nan 0.000 0.238 62 P C -0.680 176.571 177.300 -0.082 0.000 1.714 62 P CA 0.057 63.124 63.100 -0.055 0.000 0.908 62 P CB -0.025 31.654 31.700 -0.034 0.000 1.893 63 A N 2.038 124.797 122.820 -0.101 0.000 2.425 63 A HA 0.348 4.668 4.320 -0.001 0.000 0.242 63 A C 0.831 178.364 177.584 -0.085 0.000 1.077 63 A CA -0.603 51.337 52.037 -0.161 0.000 0.781 63 A CB -0.216 18.721 19.000 -0.105 0.000 1.020 63 A HN 0.450 nan 8.150 nan 0.000 0.494 64 I N -0.753 119.718 120.570 -0.164 0.000 2.948 64 I HA 0.324 4.493 4.170 -0.001 0.000 0.290 64 I C -2.384 173.747 176.117 0.025 0.000 1.226 64 I CA -1.399 59.804 61.300 -0.161 0.000 1.413 64 I CB -0.496 37.198 38.000 -0.509 0.000 1.352 64 I HN 0.280 nan 8.210 nan 0.000 0.597 65 P HA 0.119 nan 4.420 nan 0.000 0.261 65 P C 0.818 178.186 177.300 0.113 0.000 1.183 65 P CA 1.269 64.443 63.100 0.123 0.000 0.761 65 P CB 0.675 32.472 31.700 0.161 0.000 0.785 66 G N 2.329 111.184 108.800 0.091 0.000 2.241 66 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.244 66 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.244 66 G C 0.982 175.921 174.900 0.065 0.000 0.998 66 G CA 0.376 45.517 45.100 0.068 0.000 0.621 66 G HN 0.530 nan 8.290 nan 0.000 0.519 67 Y N 1.346 121.635 120.300 -0.018 0.000 2.097 67 Y HA -0.013 4.536 4.550 -0.001 0.000 0.282 67 Y C 2.808 178.690 175.900 -0.029 0.000 1.152 67 Y CA 2.456 60.538 58.100 -0.030 0.000 1.136 67 Y CB -0.329 38.097 38.460 -0.057 0.000 0.975 67 Y HN 0.374 nan 8.280 nan 0.000 0.498 68 I N 0.170 120.852 120.570 0.186 0.000 2.163 68 I HA -0.396 3.773 4.170 -0.001 0.000 0.243 68 I C 2.707 178.795 176.117 -0.049 0.000 1.085 68 I CA 1.379 62.729 61.300 0.083 0.000 1.347 68 I CB -0.846 37.205 38.000 0.084 0.000 1.044 68 I HN 0.403 nan 8.210 nan 0.000 0.408 69 A N -0.028 122.770 122.820 -0.037 0.000 1.908 69 A HA -0.317 4.002 4.320 -0.001 0.000 0.218 69 A C 2.314 179.838 177.584 -0.099 0.000 1.181 69 A CA 2.125 54.128 52.037 -0.056 0.000 0.627 69 A CB -0.797 18.185 19.000 -0.030 0.000 0.818 69 A HN 0.561 nan 8.150 nan 0.000 0.445 70 Q N -0.998 118.723 119.800 -0.132 0.000 2.119 70 Q HA -0.150 4.190 4.340 -0.001 0.000 0.201 70 Q C 1.240 177.110 176.000 -0.216 0.000 0.972 70 Q CA 1.365 57.071 55.803 -0.162 0.000 0.847 70 Q CB 0.020 28.656 28.738 -0.169 0.000 0.903 70 Q HN 0.371 nan 8.270 nan 0.000 0.433 71 K N 0.125 120.345 120.400 -0.299 0.000 2.404 71 K HA 0.008 4.327 4.320 -0.001 0.000 0.194 71 K C 1.739 178.205 176.600 -0.223 0.000 1.023 71 K CA 0.148 56.270 56.287 -0.276 0.000 1.094 71 K CB 0.201 32.476 32.500 -0.376 0.000 0.841 71 K HN 0.055 nan 8.250 nan 0.000 0.523 72 R N 2.283 122.669 120.500 -0.189 0.000 2.083 72 R HA -0.120 4.219 4.340 -0.001 0.000 0.237 72 R C 1.140 177.301 176.300 -0.231 0.000 1.137 72 R CA 1.823 57.814 56.100 -0.182 0.000 0.951 72 R CB -0.522 29.703 30.300 -0.126 0.000 0.851 72 R HN 0.062 nan 8.270 nan 0.000 0.434 73 D N 0.341 120.615 120.400 -0.209 0.000 2.116 73 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 73 D C 1.763 177.879 176.300 -0.308 0.000 0.998 73 D CA 1.720 55.591 54.000 -0.214 0.000 0.836 73 D CB -0.189 40.511 40.800 -0.167 0.000 0.951 73 D HN 0.488 nan 8.370 nan 0.000 0.449 74 E N 0.349 120.300 120.200 -0.414 0.000 2.072 74 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 74 E C 2.097 178.128 176.600 -0.948 0.000 0.985 74 E CA 0.644 56.641 56.400 -0.673 0.000 0.801 74 E CB -0.102 29.122 29.700 -0.793 0.000 0.750 74 E HN 0.318 nan 8.360 nan 0.000 0.452 75 Q N 0.764 120.067 119.800 -0.828 0.000 2.096 75 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 75 Q C 2.180 177.804 176.000 -0.627 0.000 0.982 75 Q CA 1.289 56.662 55.803 -0.716 0.000 0.850 75 Q CB -0.067 28.408 28.738 -0.438 0.000 0.901 75 Q HN 0.326 nan 8.270 nan 0.000 0.422 76 I N 0.549 120.871 120.570 -0.412 0.000 2.163 76 I HA -0.326 3.843 4.170 -0.001 0.000 0.243 76 I C 2.326 178.325 176.117 -0.197 0.000 1.085 76 I CA 1.401 62.552 61.300 -0.249 0.000 1.347 76 I CB -0.229 37.670 38.000 -0.169 0.000 1.044 76 I HN 0.158 nan 8.210 nan 0.000 0.408 77 K N 0.858 121.111 120.400 -0.246 0.000 2.026 77 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 77 K C 2.316 178.833 176.600 -0.138 0.000 1.048 77 K CA 1.556 57.734 56.287 -0.182 0.000 0.929 77 K CB -0.348 32.021 32.500 -0.218 0.000 0.713 77 K HN 0.315 nan 8.250 nan 0.000 0.439 78 A N 1.330 124.015 122.820 -0.226 0.000 1.865 78 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 78 A C 1.845 179.510 177.584 0.135 0.000 1.191 78 A CA 1.644 53.649 52.037 -0.053 0.000 0.623 78 A CB -1.035 17.958 19.000 -0.012 0.000 0.826 78 A HN 0.400 nan 8.150 nan 0.000 0.444 79 H N -1.082 117.990 119.070 0.003 0.000 2.387 79 H HA -0.123 4.433 4.556 -0.001 0.000 0.299 79 H C 2.428 177.870 175.328 0.190 0.000 1.090 79 H CA 1.273 57.366 56.048 0.076 0.000 1.332 79 H CB 0.037 29.667 29.762 -0.220 0.000 1.386 79 H HN 0.624 nan 8.280 nan 0.000 0.516 80 Q N 0.494 120.405 119.800 0.185 0.000 2.084 80 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 80 Q C 2.400 178.465 176.000 0.109 0.000 0.978 80 Q CA 0.927 56.803 55.803 0.122 0.000 0.844 80 Q CB 0.043 28.808 28.738 0.046 0.000 0.898 80 Q HN 0.468 nan 8.270 nan 0.000 0.426 81 L N -0.191 121.086 121.223 0.091 0.000 2.042 81 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 81 L C 2.293 179.231 176.870 0.113 0.000 1.076 81 L CA 0.865 55.748 54.840 0.073 0.000 0.749 81 L CB -0.357 41.721 42.059 0.032 0.000 0.893 81 L HN 0.115 nan 8.230 nan 0.000 0.432 82 V N -0.185 119.830 119.914 0.169 0.000 2.307 82 V HA -0.288 3.832 4.120 -0.001 0.000 0.245 82 V C 2.357 178.497 176.094 0.076 0.000 1.045 82 V CA 1.598 63.989 62.300 0.152 0.000 1.024 82 V CB -0.383 31.573 31.823 0.222 0.000 0.651 82 V HN 0.318 nan 8.190 nan 0.000 0.449 83 L N -0.192 121.090 121.223 0.099 0.000 1.989 83 L HA -0.236 4.103 4.340 -0.001 0.000 0.211 83 L C 2.531 179.389 176.870 -0.019 0.000 1.071 83 L CA 1.976 56.816 54.840 0.001 0.000 0.749 83 L CB -0.778 41.330 42.059 0.081 0.000 0.890 83 L HN 0.359 nan 8.230 nan 0.000 0.431 84 D N -0.728 119.692 120.400 0.033 0.000 2.116 84 D HA -0.281 4.358 4.640 -0.001 0.000 0.193 84 D C 2.034 178.347 176.300 0.022 0.000 0.998 84 D CA 1.777 55.791 54.000 0.023 0.000 0.836 84 D CB 0.009 40.837 40.800 0.045 0.000 0.951 84 D HN 0.407 nan 8.370 nan 0.000 0.449 85 H N -0.081 118.970 119.070 -0.032 0.000 2.387 85 H HA 0.027 4.582 4.556 -0.001 0.000 0.299 85 H C 1.841 177.132 175.328 -0.062 0.000 1.090 85 H CA 1.253 57.282 56.048 -0.031 0.000 1.332 85 H CB -0.205 29.550 29.762 -0.011 0.000 1.386 85 H HN 0.112 nan 8.280 nan 0.000 0.516 86 L N 0.167 121.297 121.223 -0.155 0.000 2.611 86 L HA 0.117 4.457 4.340 -0.001 0.000 0.229 86 L C 0.224 176.946 176.870 -0.246 0.000 1.137 86 L CA 0.155 54.850 54.840 -0.241 0.000 0.901 86 L CB 0.043 41.973 42.059 -0.215 0.000 1.098 86 L HN 0.217 nan 8.230 nan 0.000 0.456 87 K N 0.182 120.467 120.400 -0.193 0.000 3.150 87 K HA -0.137 4.182 4.320 -0.001 0.000 0.267 87 K C -0.703 175.772 176.600 -0.209 0.000 1.028 87 K CA 0.001 56.191 56.287 -0.162 0.000 0.753 87 K CB -1.619 30.795 32.500 -0.143 0.000 1.288 87 K HN 0.056 nan 8.250 nan 0.000 0.473 88 V N 1.261 121.032 119.914 -0.238 0.000 2.370 88 V HA 0.187 4.306 4.120 -0.001 0.000 0.283 88 V C -0.039 175.977 176.094 -0.130 0.000 1.023 88 V CA -0.609 61.502 62.300 -0.314 0.000 0.857 88 V CB 1.669 33.204 31.823 -0.482 0.000 0.985 88 V HN 0.221 nan 8.190 nan 0.000 0.443 89 D N 4.438 124.796 120.400 -0.070 0.000 2.349 89 D HA 0.409 5.048 4.640 -0.001 0.000 0.232 89 D C 0.284 176.605 176.300 0.035 0.000 1.071 89 D CA -0.263 53.732 54.000 -0.009 0.000 0.832 89 D CB 1.389 42.187 40.800 -0.003 0.000 1.086 89 D HN 0.416 nan 8.370 nan 0.000 0.504 90 L N 3.049 124.298 121.223 0.043 0.000 2.818 90 L HA 0.103 4.443 4.340 -0.001 0.000 0.243 90 L C 1.847 178.745 176.870 0.047 0.000 1.185 90 L CA -0.087 54.791 54.840 0.064 0.000 0.988 90 L CB 0.008 42.114 42.059 0.079 0.000 1.292 90 L HN 0.400 nan 8.230 nan 0.000 0.519 91 S N -0.881 114.840 115.700 0.034 0.000 2.469 91 S HA -0.042 4.428 4.470 -0.001 0.000 0.238 91 S C 1.454 176.069 174.600 0.025 0.000 0.998 91 S CA 0.959 59.174 58.200 0.025 0.000 0.957 91 S CB -0.003 63.208 63.200 0.018 0.000 0.764 91 S HN 0.447 nan 8.310 nan 0.000 0.514 92 G N 0.905 109.723 108.800 0.030 0.000 2.463 92 G HA2 0.297 4.257 3.960 -0.001 0.000 0.211 92 G HA3 0.297 4.257 3.960 -0.001 0.000 0.211 92 G C -0.870 174.048 174.900 0.030 0.000 1.881 92 G CA -0.252 44.864 45.100 0.027 0.000 0.722 92 G HN 0.357 nan 8.290 nan 0.000 0.709 93 D N 1.267 121.688 120.400 0.035 0.000 2.317 93 D HA 0.509 5.148 4.640 -0.001 0.000 0.252 93 D C 0.733 177.065 176.300 0.053 0.000 1.174 93 D CA 0.175 54.196 54.000 0.036 0.000 0.866 93 D CB 1.347 42.165 40.800 0.030 0.000 1.127 93 D HN 0.274 nan 8.370 nan 0.000 0.467 94 G N 1.487 110.318 108.800 0.051 0.000 2.574 94 G HA2 0.686 4.645 3.960 -0.001 0.000 0.248 94 G HA3 0.686 4.645 3.960 -0.001 0.000 0.248 94 G C -0.597 174.350 174.900 0.077 0.000 1.422 94 G CA -0.474 44.667 45.100 0.069 0.000 1.051 94 G HN 0.422 nan 8.290 nan 0.000 0.560 95 L N -0.805 120.471 121.223 0.089 0.000 2.388 95 L HA 0.521 4.860 4.340 -0.001 0.000 0.264 95 L C -0.082 176.835 176.870 0.078 0.000 0.998 95 L CA -0.802 54.094 54.840 0.094 0.000 0.817 95 L CB 2.594 44.744 42.059 0.152 0.000 1.338 95 L HN 0.402 nan 8.230 nan 0.000 0.414 99 I N 5.952 126.244 120.570 -0.464 0.000 2.354 99 I HA 0.833 5.002 4.170 -0.001 0.000 0.292 99 I C 0.367 176.202 176.117 -0.470 0.000 0.989 99 I CA -0.363 60.758 61.300 -0.299 0.000 1.188 99 I CB 1.207 39.102 38.000 -0.175 0.000 1.342 99 I HN 0.743 nan 8.210 nan 0.000 0.457 100 G N 3.133 111.846 108.800 -0.145 0.000 3.100 100 G HA2 0.757 4.717 3.960 -0.001 0.000 0.174 100 G HA3 0.757 4.717 3.960 -0.001 0.000 0.174 100 G C -0.260 174.631 174.900 -0.015 0.000 1.136 100 G CA -0.448 44.625 45.100 -0.045 0.000 0.881 100 G HN 1.059 nan 8.290 nan 0.000 0.616 101 G N -0.735 108.072 108.800 0.012 0.000 2.733 101 G HA2 0.072 4.031 3.960 -0.001 0.000 0.686 101 G HA3 0.072 4.031 3.960 -0.001 0.000 0.686 101 G C -1.262 173.456 174.900 -0.304 0.000 1.373 101 G CA 0.221 45.196 45.100 -0.209 0.000 0.838 101 G HN 0.724 nan 8.290 nan 0.000 0.588 102 P HA 0.101 nan 4.420 nan 0.000 0.236 102 P C 1.155 178.320 177.300 -0.225 0.000 1.177 102 P CA 0.216 63.147 63.100 -0.281 0.000 0.773 102 P CB 0.230 31.773 31.700 -0.261 0.000 0.878 103 L N 1.445 122.479 121.223 -0.315 0.000 2.540 103 L HA 0.024 4.363 4.340 -0.001 0.000 0.276 103 L C -0.162 176.536 176.870 -0.288 0.000 1.212 103 L CA 0.294 54.962 54.840 -0.287 0.000 0.893 103 L CB 0.258 42.130 42.059 -0.313 0.000 1.138 103 L HN -0.283 nan 8.230 nan 0.000 0.491 104 V N 8.227 127.926 119.914 -0.359 0.000 2.320 104 V HA 0.286 4.405 4.120 -0.001 0.000 0.265 104 V C -1.954 173.784 176.094 -0.594 0.000 1.048 104 V CA -1.468 60.558 62.300 -0.457 0.000 0.865 104 V CB 0.608 32.078 31.823 -0.589 0.000 1.043 104 V HN 0.781 nan 8.190 nan 0.000 0.474 105 P HA 0.224 nan 4.420 nan 0.000 0.267 105 P C -0.260 176.446 177.300 -0.991 0.000 1.205 105 P CA 0.586 63.186 63.100 -0.834 0.000 0.765 105 P CB 0.694 31.808 31.700 -0.977 0.000 0.828 106 S N 2.030 117.260 115.700 -0.783 0.000 2.565 106 S HA 0.354 4.824 4.470 -0.001 0.000 0.274 106 S C -0.766 173.781 174.600 -0.087 0.000 1.144 106 S CA -0.652 57.331 58.200 -0.360 0.000 0.849 106 S CB 0.701 63.776 63.200 -0.210 0.000 1.103 106 S HN 0.279 nan 8.310 nan 0.000 0.455 107 S N 1.454 117.223 115.700 0.116 0.000 2.558 107 S HA 0.432 4.901 4.470 -0.001 0.000 0.293 107 S C 1.499 176.154 174.600 0.091 0.000 1.292 107 S CA 1.817 60.100 58.200 0.139 0.000 1.063 107 S CB -0.274 63.016 63.200 0.149 0.000 0.831 107 S HN 2.209 nan 8.310 nan 0.000 0.499 108 G N 3.754 112.597 108.800 0.071 0.000 2.217 108 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.246 108 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.246 108 G C 0.533 175.443 174.900 0.017 0.000 0.990 108 G CA 0.310 45.444 45.100 0.057 0.000 0.627 108 G HN 0.750 nan 8.290 nan 0.000 0.522 109 I N 1.714 122.260 120.570 -0.041 0.000 3.793 109 I HA 0.465 4.635 4.170 -0.001 0.000 0.315 109 I C 1.934 177.976 176.117 -0.125 0.000 1.275 109 I CA 1.263 62.495 61.300 -0.114 0.000 1.214 109 I CB -0.008 37.849 38.000 -0.239 0.000 1.018 109 I HN 1.261 nan 8.210 nan 0.000 0.439 110 G N 0.483 109.235 108.800 -0.080 0.000 2.160 110 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.251 110 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.251 110 G C 1.244 176.078 174.900 -0.110 0.000 1.008 110 G CA 0.534 45.591 45.100 -0.072 0.000 0.724 110 G HN 0.613 nan 8.290 nan 0.000 0.514 111 A N 0.281 123.013 122.820 -0.146 0.000 1.969 111 A HA 0.205 4.524 4.320 -0.001 0.000 0.218 111 A C 2.705 180.184 177.584 -0.176 0.000 1.169 111 A CA 2.440 54.365 52.037 -0.187 0.000 0.635 111 A CB -0.652 18.174 19.000 -0.290 0.000 0.810 111 A HN 1.787 nan 8.150 nan 0.000 0.445 112 S N 0.350 115.895 115.700 -0.259 0.000 2.368 112 S HA -0.008 4.461 4.470 -0.001 0.000 0.225 112 S C 2.112 176.532 174.600 -0.300 0.000 1.030 112 S CA 1.380 59.239 58.200 -0.569 0.000 0.999 112 S CB -0.717 61.687 63.200 -1.326 0.000 0.844 112 S HN 0.882 nan 8.310 nan 0.000 0.459 113 A N 1.938 124.662 122.820 -0.160 0.000 1.902 113 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 113 A C 2.472 180.028 177.584 -0.047 0.000 1.181 113 A CA 1.888 53.887 52.037 -0.063 0.000 0.623 113 A CB -1.289 17.688 19.000 -0.039 0.000 0.818 113 A HN 0.608 nan 8.150 nan 0.000 0.443 114 S N 0.246 115.905 115.700 -0.068 0.000 2.370 114 S HA -0.212 4.258 4.470 -0.001 0.000 0.226 114 S C 1.792 176.377 174.600 -0.026 0.000 1.033 114 S CA 1.465 59.630 58.200 -0.059 0.000 1.011 114 S CB -0.491 62.660 63.200 -0.083 0.000 0.852 114 S HN 0.738 nan 8.310 nan 0.000 0.457 115 D N 1.872 122.262 120.400 -0.018 0.000 2.103 115 D HA -0.140 4.499 4.640 -0.001 0.000 0.190 115 D C 2.088 178.477 176.300 0.148 0.000 0.997 115 D CA 2.122 56.159 54.000 0.061 0.000 0.833 115 D CB -0.514 40.328 40.800 0.070 0.000 0.961 115 D HN 0.339 nan 8.370 nan 0.000 0.447 116 V N -1.092 118.918 119.914 0.160 0.000 2.515 116 V HA -0.109 4.010 4.120 -0.001 0.000 0.250 116 V C 2.622 178.812 176.094 0.160 0.000 1.058 116 V CA 1.433 63.880 62.300 0.246 0.000 1.064 116 V CB -0.935 31.023 31.823 0.225 0.000 0.675 116 V HN 0.123 nan 8.190 nan 0.000 0.461 117 V N 1.283 121.235 119.914 0.063 0.000 2.343 117 V HA -0.166 3.953 4.120 -0.001 0.000 0.247 117 V C 3.135 179.228 176.094 -0.001 0.000 1.051 117 V CA 2.201 64.500 62.300 -0.002 0.000 1.036 117 V CB -1.370 30.415 31.823 -0.063 0.000 0.654 117 V HN 0.631 nan 8.190 nan 0.000 0.451 118 A N -0.270 122.564 122.820 0.023 0.000 1.883 118 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 118 A C 2.139 179.789 177.584 0.111 0.000 1.186 118 A CA 2.081 54.139 52.037 0.034 0.000 0.624 118 A CB -0.736 18.294 19.000 0.050 0.000 0.822 118 A HN 0.483 nan 8.150 nan 0.000 0.444 119 F N 1.525 121.453 119.950 -0.037 0.000 2.102 119 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 119 F C 2.609 178.390 175.800 -0.032 0.000 1.105 119 F CA 1.541 59.505 58.000 -0.059 0.000 1.239 119 F CB -0.792 38.148 39.000 -0.099 0.000 0.991 119 F HN 0.213 nan 8.300 nan 0.000 0.474 120 S N 0.579 116.240 115.700 -0.065 0.000 2.370 120 S HA -0.195 4.275 4.470 -0.001 0.000 0.226 120 S C 2.073 176.599 174.600 -0.123 0.000 1.033 120 S CA 1.387 59.493 58.200 -0.156 0.000 1.011 120 S CB -0.334 62.830 63.200 -0.059 0.000 0.852 120 S HN 0.390 nan 8.310 nan 0.000 0.457 121 R N 1.105 121.561 120.500 -0.074 0.000 2.075 121 R HA 0.019 4.359 4.340 -0.001 0.000 0.232 121 R C 2.609 178.880 176.300 -0.048 0.000 1.126 121 R CA 1.220 57.281 56.100 -0.066 0.000 0.963 121 R CB -0.529 29.725 30.300 -0.076 0.000 0.858 121 R HN 0.414 nan 8.270 nan 0.000 0.435 122 A N 1.317 124.122 122.820 -0.024 0.000 1.933 122 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 122 A C 2.192 179.770 177.584 -0.010 0.000 1.175 122 A CA 1.088 53.129 52.037 0.007 0.000 0.628 122 A CB -0.459 18.591 19.000 0.084 0.000 0.814 122 A HN 0.163 nan 8.150 nan 0.000 0.444 123 L N -0.953 120.211 121.223 -0.098 0.000 2.056 123 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 123 L C 2.908 179.807 176.870 0.048 0.000 1.078 123 L CA 1.469 56.281 54.840 -0.047 0.000 0.749 123 L CB -0.429 41.447 42.059 -0.304 0.000 0.901 123 L HN 0.478 nan 8.230 nan 0.000 0.433 124 S N -0.504 115.180 115.700 -0.027 0.000 2.382 124 S HA -0.255 4.215 4.470 -0.001 0.000 0.228 124 S C 1.929 176.537 174.600 0.014 0.000 1.027 124 S CA 1.721 59.917 58.200 -0.007 0.000 0.991 124 S CB -0.091 63.089 63.200 -0.034 0.000 0.823 124 S HN 0.452 nan 8.310 nan 0.000 0.469 125 E N -0.127 120.073 120.200 -0.001 0.000 2.015 125 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 125 E C 2.142 178.731 176.600 -0.018 0.000 0.991 125 E CA 1.329 57.723 56.400 -0.011 0.000 0.802 125 E CB -0.304 29.385 29.700 -0.019 0.000 0.759 125 E HN 0.456 nan 8.360 nan 0.000 0.447 126 L N -0.086 121.125 121.223 -0.021 0.000 2.046 126 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 126 L C 1.625 178.347 176.870 -0.247 0.000 1.077 126 L CA 1.594 56.352 54.840 -0.137 0.000 0.747 126 L CB -0.209 41.747 42.059 -0.172 0.000 0.896 126 L HN 0.256 nan 8.230 nan 0.000 0.432 127 Y N -0.858 119.412 120.300 -0.051 0.000 2.466 127 Y HA 0.149 4.699 4.550 -0.001 0.000 0.272 127 Y C 0.565 176.439 175.900 -0.043 0.000 1.169 127 Y CA -0.492 57.580 58.100 -0.047 0.000 1.285 127 Y CB 0.053 38.477 38.460 -0.060 0.000 1.078 127 Y HN 0.125 nan 8.280 nan 0.000 0.523 128 Q N 0.444 120.279 119.800 0.057 0.000 2.443 128 Q HA -0.241 4.099 4.340 -0.001 0.000 0.337 128 Q C 0.654 176.672 176.000 0.030 0.000 1.401 128 Q CA 0.629 56.446 55.803 0.024 0.000 0.943 128 Q CB -1.665 27.075 28.738 0.002 0.000 1.177 128 Q HN 0.651 nan 8.270 nan 0.000 0.394 129 L N -1.089 120.152 121.223 0.031 0.000 2.446 129 L HA -0.009 4.330 4.340 -0.001 0.000 0.219 129 L C 0.690 177.555 176.870 -0.007 0.000 1.116 129 L CA 0.609 55.452 54.840 0.006 0.000 0.844 129 L CB -0.128 41.924 42.059 -0.012 0.000 0.970 129 L HN 0.499 nan 8.230 nan 0.000 0.457 130 N N 0.367 119.063 118.700 -0.007 0.000 2.721 130 N HA -0.185 4.555 4.740 -0.001 0.000 0.249 130 N C -0.367 175.134 175.510 -0.014 0.000 1.072 130 N CA -0.120 52.923 53.050 -0.011 0.000 0.710 130 N CB -1.289 37.194 38.487 -0.008 0.000 0.993 130 N HN 0.248 nan 8.380 nan 0.000 0.547 131 L N 0.863 122.074 121.223 -0.020 0.000 2.490 131 L HA 0.065 4.404 4.340 -0.001 0.000 0.274 131 L C 1.632 178.488 176.870 -0.022 0.000 1.201 131 L CA 0.201 55.028 54.840 -0.021 0.000 0.869 131 L CB 0.024 42.066 42.059 -0.028 0.000 1.123 131 L HN 0.217 nan 8.230 nan 0.000 0.484 132 T N -1.972 112.575 114.554 -0.012 0.000 2.788 132 T HA 0.053 4.402 4.350 -0.001 0.000 0.287 132 T C 0.866 175.546 174.700 -0.034 0.000 1.007 132 T CA -0.819 61.276 62.100 -0.009 0.000 1.005 132 T CB 1.025 69.902 68.868 0.015 0.000 1.012 132 T HN 0.515 nan 8.240 nan 0.000 0.530 133 D N 0.036 120.405 120.400 -0.052 0.000 2.158 133 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 133 D C 1.817 178.047 176.300 -0.117 0.000 0.995 133 D CA 1.579 55.476 54.000 -0.173 0.000 0.846 133 D CB -0.202 40.450 40.800 -0.246 0.000 0.941 133 D HN 0.890 nan 8.370 nan 0.000 0.456 134 E N 0.616 120.843 120.200 0.044 0.000 2.072 134 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 134 E C 1.755 178.379 176.600 0.041 0.000 0.985 134 E CA 0.873 57.331 56.400 0.097 0.000 0.801 134 E CB 0.129 29.892 29.700 0.105 0.000 0.750 134 E HN 0.292 nan 8.360 nan 0.000 0.452 135 E N -0.184 120.032 120.200 0.028 0.000 2.106 135 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 135 E C 2.161 178.779 176.600 0.030 0.000 0.984 135 E CA 1.138 57.563 56.400 0.042 0.000 0.806 135 E CB 0.167 29.884 29.700 0.030 0.000 0.750 135 E HN 0.135 nan 8.360 nan 0.000 0.458 136 V N 1.754 121.653 119.914 -0.026 0.000 2.295 136 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 136 V C 2.192 178.256 176.094 -0.050 0.000 1.049 136 V CA 1.891 64.159 62.300 -0.053 0.000 1.024 136 V CB -0.635 31.120 31.823 -0.113 0.000 0.648 136 V HN 0.384 nan 8.190 nan 0.000 0.447 137 N N -0.121 118.535 118.700 -0.074 0.000 2.104 137 N HA -0.220 4.519 4.740 -0.001 0.000 0.190 137 N C 1.945 177.456 175.510 0.003 0.000 1.024 137 N CA 1.623 54.645 53.050 -0.047 0.000 0.853 137 N CB -0.047 38.439 38.487 -0.001 0.000 1.008 137 N HN 0.376 nan 8.380 nan 0.000 0.424 138 L N 0.866 122.095 121.223 0.010 0.000 2.056 138 L HA -0.070 4.270 4.340 -0.001 0.000 0.207 138 L C 2.478 179.321 176.870 -0.046 0.000 1.078 138 L CA 1.626 56.479 54.840 0.022 0.000 0.749 138 L CB -1.177 40.906 42.059 0.041 0.000 0.901 138 L HN 0.046 nan 8.230 nan 0.000 0.433 139 S N -0.704 114.962 115.700 -0.057 0.000 2.370 139 S HA -0.197 4.272 4.470 -0.001 0.000 0.226 139 S C 2.143 176.709 174.600 -0.057 0.000 1.033 139 S CA 1.352 59.481 58.200 -0.118 0.000 1.011 139 S CB -0.489 62.753 63.200 0.071 0.000 0.852 139 S HN 0.688 nan 8.310 nan 0.000 0.457 140 A N 0.506 123.332 122.820 0.010 0.000 1.898 140 A HA 0.017 4.336 4.320 -0.001 0.000 0.216 140 A C 1.956 179.582 177.584 0.070 0.000 1.181 140 A CA 1.545 53.609 52.037 0.045 0.000 0.620 140 A CB -1.089 17.928 19.000 0.028 0.000 0.819 140 A HN 0.656 nan 8.150 nan 0.000 0.442 141 F N 0.939 120.842 119.950 -0.078 0.000 2.091 141 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 141 F C 2.240 178.009 175.800 -0.051 0.000 1.103 141 F CA 2.044 60.004 58.000 -0.067 0.000 1.228 141 F CB -0.490 38.458 39.000 -0.086 0.000 0.984 141 F HN 0.035 nan 8.300 nan 0.000 0.477 142 V N 0.465 120.309 119.914 -0.117 0.000 2.255 142 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 142 V C 2.790 178.801 176.094 -0.138 0.000 1.051 142 V CA 2.092 64.265 62.300 -0.210 0.000 1.018 142 V CB -1.705 29.951 31.823 -0.278 0.000 0.641 142 V HN 0.553 nan 8.190 nan 0.000 0.445 143 G N -0.714 108.061 108.800 -0.042 0.000 2.442 143 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.219 143 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.219 143 G C 1.429 176.376 174.900 0.079 0.000 1.141 143 G CA 0.605 45.740 45.100 0.058 0.000 0.763 143 G HN 0.494 nan 8.290 nan 0.000 0.554 144 E N 0.734 120.961 120.200 0.044 0.000 2.333 144 E HA -0.080 4.270 4.350 -0.001 0.000 0.198 144 E C 2.664 179.313 176.600 0.080 0.000 1.007 144 E CA 0.736 57.209 56.400 0.121 0.000 0.845 144 E CB -0.439 29.326 29.700 0.109 0.000 0.766 144 E HN 0.415 nan 8.360 nan 0.000 0.507 145 G N 0.840 109.597 108.800 -0.072 0.000 2.470 145 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.220 145 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.220 145 G C 1.571 176.433 174.900 -0.063 0.000 1.121 145 G CA 0.804 45.851 45.100 -0.089 0.000 0.766 145 G HN 0.386 nan 8.290 nan 0.000 0.553 146 G N -0.584 108.178 108.800 -0.064 0.000 2.448 146 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.218 146 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.218 146 G C 1.446 176.157 174.900 -0.315 0.000 1.135 146 G CA 0.606 45.596 45.100 -0.184 0.000 0.784 146 G HN 0.477 nan 8.290 nan 0.000 0.543 147 Y N -0.216 119.924 120.300 -0.267 0.000 2.396 147 Y HA 0.259 4.809 4.550 -0.001 0.000 0.292 147 Y C 1.353 176.987 175.900 -0.443 0.000 1.128 147 Y CA 0.171 58.005 58.100 -0.443 0.000 1.194 147 Y CB 0.260 38.302 38.460 -0.696 0.000 1.124 147 Y HN 0.131 nan 8.280 nan 0.000 0.543 148 H N -1.339 117.781 119.070 0.082 0.000 2.573 148 H HA 0.330 4.885 4.556 -0.001 0.000 0.351 148 H C 0.927 176.242 175.328 -0.023 0.000 1.163 148 H CA 0.032 56.093 56.048 0.022 0.000 1.205 148 H CB 1.617 31.385 29.762 0.010 0.000 1.605 148 H HN 0.241 nan 8.280 nan 0.000 0.525 149 G N 0.772 109.639 108.800 0.111 0.000 2.394 149 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.214 149 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.214 149 G C 0.087 175.003 174.900 0.027 0.000 1.176 149 G CA 0.542 45.666 45.100 0.040 0.000 0.786 149 G HN 0.516 nan 8.290 nan 0.000 0.533 150 T N 2.153 116.733 114.554 0.042 0.000 3.133 150 T HA 0.444 4.793 4.350 -0.001 0.000 0.368 150 T C -2.864 171.840 174.700 0.007 0.000 1.190 150 T CA -0.909 61.203 62.100 0.021 0.000 1.282 150 T CB 2.102 70.990 68.868 0.034 0.000 1.042 150 T HN -0.058 nan 8.240 nan 0.000 0.536 151 P HA 0.101 nan 4.420 nan 0.000 0.264 151 P C 1.044 178.415 177.300 0.118 0.000 1.193 151 P CA -0.022 63.039 63.100 -0.065 0.000 0.763 151 P CB 0.741 32.347 31.700 -0.156 0.000 0.810 152 S N 2.313 118.062 115.700 0.082 0.000 2.414 152 S HA 0.078 4.548 4.470 -0.001 0.000 0.227 152 S C 1.599 176.339 174.600 0.234 0.000 1.022 152 S CA 0.952 59.259 58.200 0.179 0.000 0.958 152 S CB -0.763 62.519 63.200 0.136 0.000 0.797 152 S HN 0.708 nan 8.310 nan 0.000 0.493 153 G N 0.533 109.412 108.800 0.132 0.000 2.253 153 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.209 153 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.209 153 G C 1.118 175.728 174.900 -0.483 0.000 0.997 153 G CA 0.335 45.373 45.100 -0.103 0.000 0.640 153 G HN 1.135 nan 8.290 nan 0.000 0.496 154 A N 0.824 123.465 122.820 -0.299 0.000 1.883 154 A HA 0.074 4.393 4.320 -0.001 0.000 0.217 154 A C 1.952 179.427 177.584 -0.181 0.000 1.186 154 A CA 2.598 54.478 52.037 -0.260 0.000 0.624 154 A CB -0.511 18.400 19.000 -0.149 0.000 0.822 154 A HN 0.408 nan 8.150 nan 0.000 0.444 155 D N 0.137 120.464 120.400 -0.121 0.000 2.084 155 D HA -0.165 4.475 4.640 -0.001 0.000 0.196 155 D C 1.772 178.032 176.300 -0.067 0.000 0.985 155 D CA 1.753 55.709 54.000 -0.074 0.000 0.826 155 D CB -0.735 40.028 40.800 -0.063 0.000 0.978 155 D HN 0.819 nan 8.370 nan 0.000 0.456 156 N N 0.004 118.663 118.700 -0.067 0.000 2.104 156 N HA -0.151 4.588 4.740 -0.001 0.000 0.190 156 N C 1.521 176.989 175.510 -0.070 0.000 1.024 156 N CA 1.826 54.849 53.050 -0.045 0.000 0.853 156 N CB -0.744 37.751 38.487 0.014 0.000 1.008 156 N HN -0.013 nan 8.380 nan 0.000 0.424 157 T N -0.054 114.395 114.554 -0.175 0.000 2.708 157 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 157 T C 2.107 176.856 174.700 0.082 0.000 1.037 157 T CA 1.449 63.483 62.100 -0.110 0.000 1.146 157 T CB -0.591 67.948 68.868 -0.548 0.000 0.865 157 T HN 0.530 nan 8.240 nan 0.000 0.435 158 A N 1.339 124.167 122.820 0.014 0.000 1.898 158 A HA 0.222 4.541 4.320 -0.001 0.000 0.216 158 A C 2.620 180.289 177.584 0.142 0.000 1.181 158 A CA 1.700 53.782 52.037 0.076 0.000 0.620 158 A CB -1.010 18.010 19.000 0.034 0.000 0.819 158 A HN 0.502 nan 8.150 nan 0.000 0.442 159 A N -0.309 122.562 122.820 0.085 0.000 1.969 159 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 159 A C 2.383 180.003 177.584 0.059 0.000 1.169 159 A CA 2.347 54.435 52.037 0.085 0.000 0.635 159 A CB -1.109 17.888 19.000 -0.004 0.000 0.810 159 A HN 0.675 nan 8.150 nan 0.000 0.445 160 T N -3.577 110.978 114.554 0.002 0.000 2.770 160 T HA -0.059 4.291 4.350 -0.001 0.000 0.258 160 T C 1.746 176.374 174.700 -0.121 0.000 1.039 160 T CA 1.421 63.413 62.100 -0.180 0.000 1.143 160 T CB -0.510 68.109 68.868 -0.416 0.000 0.866 160 T HN 0.433 nan 8.240 nan 0.000 0.428 161 Y N 2.000 122.377 120.300 0.128 0.000 2.476 161 Y HA 0.446 4.995 4.550 -0.001 0.000 0.283 161 Y C 1.944 177.903 175.900 0.098 0.000 1.109 161 Y CA -0.029 58.137 58.100 0.111 0.000 1.246 161 Y CB -0.467 38.014 38.460 0.035 0.000 1.068 161 Y HN 0.640 nan 8.280 nan 0.000 0.552 162 G N 0.022 108.943 108.800 0.202 0.000 2.877 162 G HA2 0.177 4.136 3.960 -0.001 0.000 0.279 162 G HA3 0.177 4.136 3.960 -0.001 0.000 0.279 162 G C 0.422 175.269 174.900 -0.088 0.000 1.431 162 G CA -0.213 44.769 45.100 -0.197 0.000 0.883 162 G HN 1.201 nan 8.290 nan 0.000 0.547 163 G N -1.787 106.922 108.800 -0.151 0.000 2.642 163 G HA2 0.137 4.097 3.960 -0.001 0.000 0.231 163 G HA3 0.137 4.097 3.960 -0.001 0.000 0.231 163 G C 0.081 174.973 174.900 -0.015 0.000 1.338 163 G CA 0.014 45.080 45.100 -0.056 0.000 0.883 163 G HN 1.643 nan 8.290 nan 0.000 0.570 164 L N 0.026 121.252 121.223 0.005 0.000 2.292 164 L HA 0.659 4.999 4.340 -0.001 0.000 0.284 164 L C 0.332 177.218 176.870 0.027 0.000 1.065 164 L CA -0.464 54.379 54.840 0.004 0.000 0.806 164 L CB 1.154 43.188 42.059 -0.043 0.000 1.175 164 L HN 0.438 nan 8.230 nan 0.000 0.431 165 I N 4.148 124.752 120.570 0.058 0.000 2.466 165 I HA 0.245 4.415 4.170 -0.001 0.000 0.289 165 I C -0.687 175.509 176.117 0.131 0.000 1.026 165 I CA -0.582 60.772 61.300 0.090 0.000 1.078 165 I CB 2.259 40.328 38.000 0.115 0.000 1.249 165 I HN 0.324 nan 8.210 nan 0.000 0.429 166 L N 7.639 128.924 121.223 0.104 0.000 2.281 166 L HA 0.283 4.622 4.340 -0.001 0.000 0.285 166 L C -1.141 175.818 176.870 0.149 0.000 1.074 166 L CA 0.019 54.918 54.840 0.097 0.000 0.817 166 L CB 0.425 42.501 42.059 0.028 0.000 1.168 166 L HN 0.561 nan 8.230 nan 0.000 0.434 167 Y N 6.797 127.085 120.300 -0.020 0.000 2.328 167 Y HA 0.619 5.169 4.550 -0.001 0.000 0.336 167 Y C -0.522 175.282 175.900 -0.161 0.000 0.960 167 Y CA -1.017 56.980 58.100 -0.173 0.000 1.134 167 Y CB 0.858 39.298 38.460 -0.033 0.000 1.166 167 Y HN 0.714 nan 8.280 nan 0.000 0.464 168 R N 4.732 125.067 120.500 -0.275 0.000 2.698 168 R HA 0.553 4.892 4.340 -0.001 0.000 0.275 168 R C -1.639 174.482 176.300 -0.298 0.000 1.001 168 R CA -1.233 54.681 56.100 -0.310 0.000 0.896 168 R CB 1.811 32.025 30.300 -0.144 0.000 1.218 168 R HN 0.656 nan 8.270 nan 0.000 0.462 169 R N 2.066 122.419 120.500 -0.245 0.000 2.280 169 R HA 0.165 4.504 4.340 -0.001 0.000 0.326 169 R C -0.688 175.577 176.300 -0.059 0.000 1.080 169 R CA -0.382 55.642 56.100 -0.127 0.000 1.002 169 R CB 1.226 31.466 30.300 -0.101 0.000 1.136 169 R HN 0.487 nan 8.270 nan 0.000 0.509 170 Q N 2.295 122.066 119.800 -0.048 0.000 2.400 170 Q HA 0.179 4.518 4.340 -0.001 0.000 0.255 170 Q C -0.337 175.658 176.000 -0.009 0.000 1.008 170 Q CA -0.467 55.322 55.803 -0.024 0.000 0.841 170 Q CB 1.460 30.181 28.738 -0.028 0.000 1.220 170 Q HN 0.598 nan 8.270 nan 0.000 0.474 171 N N 1.665 120.366 118.700 0.001 0.000 2.783 171 N HA -0.215 4.525 4.740 -0.001 0.000 0.247 171 N C 0.507 176.023 175.510 0.009 0.000 1.089 171 N CA 0.609 53.662 53.050 0.006 0.000 0.690 171 N CB -0.696 37.794 38.487 0.005 0.000 0.991 171 N HN 1.112 nan 8.380 nan 0.000 0.552 172 G N -0.059 108.747 108.800 0.010 0.000 2.179 172 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.260 172 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.260 172 G C -0.069 174.842 174.900 0.019 0.000 0.977 172 G CA 1.193 46.302 45.100 0.015 0.000 0.641 172 G HN 0.762 nan 8.290 nan 0.000 0.533 173 K N -0.170 120.237 120.400 0.012 0.000 2.318 173 K HA 0.767 5.087 4.320 -0.001 0.000 0.249 173 K C -0.465 176.135 176.600 0.001 0.000 0.942 173 K CA -0.638 55.659 56.287 0.016 0.000 0.808 173 K CB 2.018 34.526 32.500 0.014 0.000 1.189 173 K HN 0.021 nan 8.250 nan 0.000 0.428 174 S N 1.486 117.198 115.700 0.020 0.000 2.513 174 S HA 0.342 4.812 4.470 -0.001 0.000 0.276 174 S C -0.625 173.905 174.600 -0.117 0.000 1.254 174 S CA -0.747 57.439 58.200 -0.023 0.000 1.053 174 S CB 1.153 64.418 63.200 0.108 0.000 0.958 174 S HN 0.406 nan 8.310 nan 0.000 0.491 175 V N 4.221 123.969 119.914 -0.276 0.000 2.588 175 V HA 0.561 4.680 4.120 -0.001 0.000 0.304 175 V C -1.211 174.642 176.094 -0.402 0.000 1.042 175 V CA -0.636 61.542 62.300 -0.203 0.000 0.877 175 V CB 1.347 33.115 31.823 -0.092 0.000 0.996 175 V HN 0.801 nan 8.190 nan 0.000 0.425 176 F N 3.625 123.594 119.950 0.031 0.000 2.520 176 F HA 0.757 5.284 4.527 -0.001 0.000 0.322 176 F C 0.081 175.846 175.800 -0.059 0.000 1.103 176 F CA -0.626 57.372 58.000 -0.003 0.000 0.926 176 F CB 1.999 40.953 39.000 -0.078 0.000 1.154 176 F HN 0.199 nan 8.300 nan 0.000 0.453 177 K N 3.874 124.336 120.400 0.104 0.000 2.543 177 K HA 0.369 4.688 4.320 -0.001 0.000 0.255 177 K C -3.330 173.270 176.600 -0.000 0.000 0.934 177 K CA -1.925 54.368 56.287 0.011 0.000 0.810 177 K CB 3.020 35.522 32.500 0.003 0.000 1.315 177 K HN 0.188 nan 8.250 nan 0.000 0.433 178 P HA 0.279 nan 4.420 nan 0.000 0.275 178 P C -0.397 176.904 177.300 0.002 0.000 1.227 178 P CA -0.290 62.796 63.100 -0.023 0.000 0.781 178 P CB 0.802 32.477 31.700 -0.042 0.000 0.906 179 I N 2.044 122.622 120.570 0.014 0.000 2.312 179 I HA 0.337 4.507 4.170 -0.001 0.000 0.290 179 I C 0.857 177.010 176.117 0.061 0.000 1.008 179 I CA -0.882 60.430 61.300 0.020 0.000 1.226 179 I CB 1.296 39.289 38.000 -0.011 0.000 1.371 179 I HN 0.314 nan 8.210 nan 0.000 0.468 180 A N 7.277 130.141 122.820 0.075 0.000 2.450 180 A HA 0.530 4.849 4.320 -0.001 0.000 0.255 180 A C -0.835 176.882 177.584 0.221 0.000 1.096 180 A CA 0.367 52.468 52.037 0.106 0.000 0.778 180 A CB 0.089 19.127 19.000 0.064 0.000 1.031 180 A HN 0.681 nan 8.150 nan 0.000 0.494 181 F N 0.414 120.356 119.950 -0.012 0.000 2.628 181 F HA 0.377 4.903 4.527 -0.001 0.000 0.309 181 F C 0.510 176.300 175.800 -0.016 0.000 1.108 181 F CA -0.529 57.463 58.000 -0.014 0.000 0.971 181 F CB 1.936 40.928 39.000 -0.013 0.000 1.279 181 F HN 0.643 nan 8.300 nan 0.000 0.441 182 Q N 2.460 121.872 119.800 -0.647 0.000 2.217 182 Q HA 0.238 4.578 4.340 -0.001 0.000 0.217 182 Q C -0.851 174.857 176.000 -0.485 0.000 0.844 182 Q CA 0.014 55.563 55.803 -0.424 0.000 0.957 182 Q CB 1.139 29.705 28.738 -0.286 0.000 1.127 182 Q HN 0.516 nan 8.270 nan 0.000 0.503 183 Q N 0.794 120.094 119.800 -0.834 0.000 2.340 183 Q HA 0.376 4.715 4.340 -0.001 0.000 0.268 183 Q C -0.919 175.010 176.000 -0.118 0.000 1.031 183 Q CA -0.651 54.903 55.803 -0.415 0.000 0.804 183 Q CB 2.471 30.983 28.738 -0.376 0.000 1.286 183 Q HN 0.066 nan 8.270 nan 0.000 0.448 184 R N 2.427 122.853 120.500 -0.124 0.000 2.537 184 R HA 0.167 4.507 4.340 -0.001 0.000 0.280 184 R C -0.745 175.385 176.300 -0.285 0.000 1.058 184 R CA 0.037 56.007 56.100 -0.218 0.000 1.057 184 R CB 0.385 30.453 30.300 -0.386 0.000 0.973 184 R HN 0.531 nan 8.270 nan 0.000 0.438 185 L N 6.004 127.107 121.223 -0.200 0.000 2.265 185 L HA 0.260 4.599 4.340 -0.001 0.000 0.288 185 L C -0.762 175.940 176.870 -0.281 0.000 1.058 185 L CA -0.552 54.205 54.840 -0.138 0.000 0.809 185 L CB 0.801 42.861 42.059 0.003 0.000 1.179 185 L HN 0.639 nan 8.230 nan 0.000 0.429 186 Y N 4.523 124.886 120.300 0.104 0.000 2.404 186 Y HA 0.457 5.006 4.550 -0.001 0.000 0.344 186 Y C 0.101 176.056 175.900 0.093 0.000 0.970 186 Y CA -0.560 57.597 58.100 0.094 0.000 1.180 186 Y CB 0.864 39.370 38.460 0.076 0.000 1.138 186 Y HN 0.386 nan 8.280 nan 0.000 0.510 187 L N 3.998 125.363 121.223 0.237 0.000 2.334 187 L HA 0.696 5.036 4.340 -0.001 0.000 0.273 187 L C -0.707 176.262 176.870 0.165 0.000 1.013 187 L CA -1.318 53.634 54.840 0.186 0.000 0.816 187 L CB 1.683 43.855 42.059 0.189 0.000 1.278 187 L HN 0.244 nan 8.230 nan 0.000 0.431 188 V N 2.958 122.942 119.914 0.118 0.000 2.384 188 V HA 0.421 4.541 4.120 -0.001 0.000 0.287 188 V C -0.129 176.028 176.094 0.104 0.000 1.020 188 V CA -0.587 61.757 62.300 0.073 0.000 0.850 188 V CB 1.953 33.791 31.823 0.026 0.000 0.987 188 V HN 0.431 nan 8.190 nan 0.000 0.436 189 V N 5.728 125.731 119.914 0.147 0.000 2.448 189 V HA 0.542 4.662 4.120 -0.001 0.000 0.295 189 V C -0.314 175.897 176.094 0.195 0.000 1.025 189 V CA -0.564 61.894 62.300 0.263 0.000 0.859 189 V CB 2.077 34.202 31.823 0.502 0.000 0.988 189 V HN 0.603 nan 8.190 nan 0.000 0.431 190 V N 3.478 123.455 119.914 0.105 0.000 2.487 190 V HA 0.714 4.834 4.120 -0.001 0.000 0.298 190 V C 0.623 176.726 176.094 0.014 0.000 1.028 190 V CA -0.448 61.804 62.300 -0.080 0.000 0.860 190 V CB 1.892 33.671 31.823 -0.073 0.000 0.991 190 V HN 0.950 nan 8.190 nan 0.000 0.427 191 G N 1.636 110.369 108.800 -0.112 0.000 2.332 191 G HA2 0.448 4.408 3.960 -0.001 0.000 0.310 191 G HA3 0.448 4.408 3.960 -0.001 0.000 0.310 191 G C 0.890 175.889 174.900 0.166 0.000 1.123 191 G CA 0.341 45.536 45.100 0.158 0.000 0.873 191 G HN 0.844 nan 8.290 nan 0.000 0.460 192 T N -0.777 113.876 114.554 0.164 0.000 3.055 192 T HA 0.197 4.546 4.350 -0.001 0.000 0.265 192 T C 2.063 176.859 174.700 0.161 0.000 1.111 192 T CA 1.030 63.200 62.100 0.117 0.000 1.118 192 T CB 0.002 68.930 68.868 0.100 0.000 0.909 192 T HN 1.877 nan 8.240 nan 0.000 0.501 193 G N 1.486 110.460 108.800 0.291 0.000 2.189 193 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.267 193 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.267 193 G C 0.059 175.075 174.900 0.193 0.000 0.975 193 G CA 0.272 45.572 45.100 0.332 0.000 0.644 193 G HN 0.670 nan 8.290 nan 0.000 0.537 194 I N 1.198 121.857 120.570 0.149 0.000 2.312 194 I HA 0.232 4.401 4.170 -0.001 0.000 0.290 194 I C -0.164 176.018 176.117 0.109 0.000 1.008 194 I CA -0.814 60.552 61.300 0.110 0.000 1.226 194 I CB 1.115 39.167 38.000 0.088 0.000 1.371 194 I HN -0.063 nan 8.210 nan 0.000 0.468 195 N N 5.784 124.542 118.700 0.095 0.000 2.406 195 N HA 0.335 5.074 4.740 -0.001 0.000 0.251 195 N C -0.322 175.232 175.510 0.073 0.000 1.069 195 N CA -0.080 53.022 53.050 0.086 0.000 0.947 195 N CB 1.612 40.143 38.487 0.073 0.000 1.111 195 N HN 0.669 nan 8.380 nan 0.000 0.497 196 A N 2.065 124.932 122.820 0.079 0.000 2.327 196 A HA 0.298 4.618 4.320 -0.001 0.000 0.283 196 A C 0.375 177.999 177.584 0.066 0.000 1.127 196 A CA -0.469 51.611 52.037 0.071 0.000 0.810 196 A CB 0.404 19.453 19.000 0.081 0.000 1.066 196 A HN 0.533 nan 8.150 nan 0.000 0.492 197 S N 2.506 118.239 115.700 0.056 0.000 2.503 197 S HA 0.098 4.568 4.470 -0.001 0.000 0.317 197 S C 1.467 176.104 174.600 0.060 0.000 1.162 197 S CA 0.060 58.290 58.200 0.050 0.000 1.124 197 S CB 0.060 63.283 63.200 0.039 0.000 1.207 197 S HN 0.804 nan 8.310 nan 0.000 0.538 198 T N 3.828 118.422 114.554 0.067 0.000 2.597 198 T HA -0.276 4.074 4.350 -0.001 0.000 0.267 198 T C 2.255 176.998 174.700 0.071 0.000 1.053 198 T CA 1.741 63.887 62.100 0.077 0.000 1.165 198 T CB -0.477 68.436 68.868 0.075 0.000 0.863 198 T HN 0.736 nan 8.240 nan 0.000 0.427 199 A N 1.485 124.338 122.820 0.054 0.000 1.927 199 A HA -0.257 4.062 4.320 -0.001 0.000 0.220 199 A C 2.182 179.791 177.584 0.042 0.000 1.185 199 A CA 2.494 54.555 52.037 0.040 0.000 0.639 199 A CB -0.647 18.369 19.000 0.027 0.000 0.820 199 A HN 0.450 nan 8.150 nan 0.000 0.451 200 K N -0.364 120.062 120.400 0.044 0.000 2.026 200 K HA -0.075 4.244 4.320 -0.001 0.000 0.208 200 K C 1.703 178.335 176.600 0.053 0.000 1.048 200 K CA 1.907 58.220 56.287 0.042 0.000 0.929 200 K CB -0.568 31.954 32.500 0.037 0.000 0.713 200 K HN 0.227 nan 8.250 nan 0.000 0.439 201 V N 0.071 120.026 119.914 0.068 0.000 2.358 201 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 201 V C 2.287 178.441 176.094 0.100 0.000 1.047 201 V CA 1.621 63.965 62.300 0.073 0.000 1.035 201 V CB -0.452 31.439 31.823 0.112 0.000 0.658 201 V HN 0.126 nan 8.190 nan 0.000 0.452 202 V N 0.966 120.967 119.914 0.145 0.000 2.324 202 V HA -0.309 3.811 4.120 -0.001 0.000 0.250 202 V C 2.381 178.553 176.094 0.129 0.000 1.060 202 V CA 2.619 65.015 62.300 0.160 0.000 1.042 202 V CB -0.974 30.911 31.823 0.103 0.000 0.650 202 V HN 0.641 nan 8.190 nan 0.000 0.450 203 N N 0.036 118.790 118.700 0.090 0.000 2.216 203 N HA -0.135 4.604 4.740 -0.001 0.000 0.183 203 N C 1.487 177.073 175.510 0.127 0.000 1.017 203 N CA 1.278 54.389 53.050 0.102 0.000 0.861 203 N CB -0.207 38.313 38.487 0.054 0.000 0.986 203 N HN 0.402 nan 8.380 nan 0.000 0.428 204 D N -0.536 119.907 120.400 0.072 0.000 2.144 204 D HA -0.090 4.549 4.640 -0.001 0.000 0.199 204 D C 1.900 178.215 176.300 0.026 0.000 0.984 204 D CA 0.649 54.673 54.000 0.039 0.000 0.834 204 D CB -0.192 40.617 40.800 0.015 0.000 0.955 204 D HN 0.094 nan 8.370 nan 0.000 0.465 205 V N 0.857 120.791 119.914 0.033 0.000 2.453 205 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 205 V C 2.377 178.488 176.094 0.028 0.000 1.048 205 V CA 1.426 63.748 62.300 0.038 0.000 1.049 205 V CB -0.564 31.280 31.823 0.035 0.000 0.672 205 V HN 0.398 nan 8.190 nan 0.000 0.457 206 H N 1.402 120.473 119.070 0.001 0.000 2.289 206 H HA -0.130 4.425 4.556 -0.001 0.000 0.296 206 H C 1.427 176.698 175.328 -0.095 0.000 1.091 206 H CA 1.450 57.481 56.048 -0.029 0.000 1.274 206 H CB 0.050 29.817 29.762 0.009 0.000 1.364 206 H HN 0.391 nan 8.280 nan 0.000 0.490 210 Q N 1.305 120.876 119.800 -0.382 0.000 1.990 210 Q HA -0.141 4.199 4.340 -0.001 0.000 0.200 210 Q C 1.580 177.481 176.000 -0.165 0.000 0.980 210 Q CA 2.006 57.649 55.803 -0.267 0.000 0.832 210 Q CB 0.065 28.617 28.738 -0.309 0.000 0.897 210 Q HN 0.376 nan 8.270 nan 0.000 0.427 211 Q N -0.371 119.343 119.800 -0.144 0.000 2.230 211 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 211 Q C 0.161 176.131 176.000 -0.051 0.000 0.963 211 Q CA 0.836 56.591 55.803 -0.081 0.000 0.866 211 Q CB 0.355 29.055 28.738 -0.064 0.000 0.931 211 Q HN 0.401 nan 8.270 nan 0.000 0.452 212 Q N 0.150 119.922 119.800 -0.047 0.000 2.943 212 Q HA 0.155 4.495 4.340 -0.001 0.000 0.327 212 Q C -2.061 173.953 176.000 0.024 0.000 0.937 212 Q CA -1.399 54.405 55.803 0.002 0.000 0.914 212 Q CB 1.114 29.874 28.738 0.035 0.000 1.339 212 Q HN 0.110 nan 8.270 nan 0.000 0.417 213 P HA -0.157 nan 4.420 nan 0.000 0.217 213 P C 1.230 178.568 177.300 0.064 0.000 1.150 213 P CA 0.977 64.074 63.100 -0.004 0.000 0.832 213 P CB 0.362 32.042 31.700 -0.033 0.000 0.787 214 V N 0.458 120.404 119.914 0.053 0.000 2.323 214 V HA -0.190 3.930 4.120 -0.001 0.000 0.244 214 V C 2.992 179.135 176.094 0.081 0.000 1.041 214 V CA 1.754 64.088 62.300 0.057 0.000 1.025 214 V CB -1.449 30.395 31.823 0.034 0.000 0.656 214 V HN 0.118 nan 8.190 nan 0.000 0.451 215 Q N -0.776 119.076 119.800 0.086 0.000 2.079 215 Q HA -0.194 4.145 4.340 -0.001 0.000 0.200 215 Q C 2.166 178.238 176.000 0.120 0.000 0.974 215 Q CA 1.750 57.603 55.803 0.085 0.000 0.840 215 Q CB -0.157 28.623 28.738 0.069 0.000 0.898 215 Q HN 0.605 nan 8.270 nan 0.000 0.430 216 F N 1.521 121.486 119.950 0.024 0.000 2.126 216 F HA -0.211 4.316 4.527 -0.001 0.000 0.299 216 F C 2.225 178.083 175.800 0.097 0.000 1.096 216 F CA 1.748 59.775 58.000 0.045 0.000 1.255 216 F CB -0.059 38.924 39.000 -0.028 0.000 0.997 216 F HN -0.064 nan 8.300 nan 0.000 0.479 217 K N 0.038 120.618 120.400 0.300 0.000 2.147 217 K HA -0.186 4.133 4.320 -0.001 0.000 0.205 217 K C 2.321 179.010 176.600 0.148 0.000 1.049 217 K CA 1.243 57.660 56.287 0.216 0.000 0.936 217 K CB -0.087 32.493 32.500 0.135 0.000 0.722 217 K HN 0.251 nan 8.250 nan 0.000 0.446 218 R N 0.289 120.843 120.500 0.089 0.000 2.073 218 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 218 R C 2.366 178.675 176.300 0.015 0.000 1.134 218 R CA 1.386 57.515 56.100 0.048 0.000 0.952 218 R CB -0.343 29.977 30.300 0.034 0.000 0.850 218 R HN 0.239 nan 8.270 nan 0.000 0.433 219 L N -0.867 120.345 121.223 -0.019 0.000 2.072 219 L HA -0.172 4.167 4.340 -0.001 0.000 0.205 219 L C 2.453 179.232 176.870 -0.152 0.000 1.079 219 L CA 1.146 55.949 54.840 -0.061 0.000 0.752 219 L CB -0.697 41.334 42.059 -0.047 0.000 0.906 219 L HN 0.159 nan 8.230 nan 0.000 0.436 220 Y N 1.574 121.742 120.300 -0.221 0.000 2.097 220 Y HA -0.330 4.219 4.550 -0.001 0.000 0.282 220 Y C 2.327 178.151 175.900 -0.126 0.000 1.152 220 Y CA 2.019 60.030 58.100 -0.149 0.000 1.136 220 Y CB -0.228 38.266 38.460 0.056 0.000 0.975 220 Y HN 0.212 nan 8.280 nan 0.000 0.498 221 D N -0.163 120.316 120.400 0.131 0.000 2.144 221 D HA -0.177 4.463 4.640 -0.001 0.000 0.199 221 D C 1.759 177.998 176.300 -0.102 0.000 0.984 221 D CA 1.282 55.306 54.000 0.039 0.000 0.834 221 D CB -0.445 40.417 40.800 0.104 0.000 0.955 221 D HN 0.409 nan 8.370 nan 0.000 0.465 222 N N 0.019 118.656 118.700 -0.105 0.000 2.166 222 N HA -0.170 4.570 4.740 -0.001 0.000 0.186 222 N C 1.700 177.088 175.510 -0.204 0.000 1.019 222 N CA 0.478 53.468 53.050 -0.099 0.000 0.856 222 N CB -0.506 37.943 38.487 -0.063 0.000 0.993 222 N HN 0.371 nan 8.380 nan 0.000 0.426 223 Y N 1.987 121.974 120.300 -0.522 0.000 2.145 223 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 223 Y C 2.538 178.162 175.900 -0.459 0.000 1.145 223 Y CA 2.350 60.046 58.100 -0.673 0.000 1.148 223 Y CB -0.685 36.894 38.460 -1.469 0.000 0.981 223 Y HN 0.171 nan 8.280 nan 0.000 0.507 224 T N -2.136 112.017 114.554 -0.668 0.000 2.737 224 T HA -0.361 3.988 4.350 -0.001 0.000 0.269 224 T C 1.927 176.374 174.700 -0.421 0.000 1.040 224 T CA 2.027 63.790 62.100 -0.561 0.000 1.142 224 T CB -1.115 67.552 68.868 -0.334 0.000 0.861 224 T HN 0.731 nan 8.240 nan 0.000 0.456 225 H N 0.955 119.792 119.070 -0.389 0.000 2.389 225 H HA 0.054 4.609 4.556 -0.001 0.000 0.299 225 H C 2.233 177.364 175.328 -0.328 0.000 1.081 225 H CA 1.277 57.153 56.048 -0.287 0.000 1.345 225 H CB -0.166 29.480 29.762 -0.193 0.000 1.393 225 H HN 0.405 nan 8.280 nan 0.000 0.520 226 I N 0.262 120.498 120.570 -0.556 0.000 2.142 226 I HA -0.254 3.915 4.170 -0.001 0.000 0.240 226 I C 2.779 178.527 176.117 -0.615 0.000 1.078 226 I CA 1.146 62.124 61.300 -0.537 0.000 1.343 226 I CB -0.260 37.562 38.000 -0.296 0.000 1.046 226 I HN 0.155 nan 8.210 nan 0.000 0.405 227 V N -0.393 119.033 119.914 -0.814 0.000 2.515 227 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 227 V C 2.623 178.394 176.094 -0.537 0.000 1.058 227 V CA 2.263 64.114 62.300 -0.749 0.000 1.064 227 V CB 0.038 31.435 31.823 -0.710 0.000 0.675 227 V HN 0.513 nan 8.190 nan 0.000 0.461 228 S N -0.640 114.795 115.700 -0.441 0.000 2.359 228 S HA -0.308 4.161 4.470 -0.001 0.000 0.224 228 S C 1.954 176.384 174.600 -0.283 0.000 1.035 228 S CA 2.289 60.316 58.200 -0.289 0.000 1.018 228 S CB -0.304 62.784 63.200 -0.185 0.000 0.876 228 S HN 0.791 nan 8.310 nan 0.000 0.448 229 Q N 0.134 119.722 119.800 -0.354 0.000 2.167 229 Q HA 0.064 4.403 4.340 -0.001 0.000 0.202 229 Q C 2.539 178.354 176.000 -0.309 0.000 0.970 229 Q CA 1.206 56.827 55.803 -0.304 0.000 0.855 229 Q CB -0.362 28.152 28.738 -0.374 0.000 0.911 229 Q HN 0.713 nan 8.270 nan 0.000 0.438 230 A N 1.403 123.942 122.820 -0.470 0.000 1.877 230 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 230 A C 1.986 179.331 177.584 -0.398 0.000 1.186 230 A CA 1.263 52.950 52.037 -0.584 0.000 0.620 230 A CB -0.383 17.805 19.000 -1.353 0.000 0.822 230 A HN 0.205 nan 8.150 nan 0.000 0.443 231 R N -0.742 119.545 120.500 -0.355 0.000 2.105 231 R HA -0.166 4.173 4.340 -0.001 0.000 0.239 231 R C 2.249 178.461 176.300 -0.146 0.000 1.135 231 R CA 1.577 57.544 56.100 -0.223 0.000 0.967 231 R CB -0.261 29.927 30.300 -0.187 0.000 0.861 231 R HN 0.789 nan 8.270 nan 0.000 0.442 232 E N 0.539 120.652 120.200 -0.144 0.000 2.072 232 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 232 E C 1.909 178.475 176.600 -0.056 0.000 0.985 232 E CA 1.029 57.377 56.400 -0.087 0.000 0.801 232 E CB 0.012 29.659 29.700 -0.088 0.000 0.750 232 E HN 0.355 nan 8.360 nan 0.000 0.452 233 A N 0.727 123.499 122.820 -0.080 0.000 1.969 233 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 233 A C 2.134 179.736 177.584 0.029 0.000 1.169 233 A CA 0.890 52.911 52.037 -0.026 0.000 0.635 233 A CB -0.533 18.443 19.000 -0.040 0.000 0.810 233 A HN 0.301 nan 8.150 nan 0.000 0.445 234 L N -0.800 120.402 121.223 -0.035 0.000 2.056 234 L HA -0.197 4.142 4.340 -0.001 0.000 0.207 234 L C 2.768 179.758 176.870 0.199 0.000 1.078 234 L CA 1.050 55.890 54.840 0.000 0.000 0.749 234 L CB -0.441 41.486 42.059 -0.219 0.000 0.901 234 L HN 0.377 nan 8.230 nan 0.000 0.433 235 Q N 0.261 120.110 119.800 0.081 0.000 2.230 235 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 235 Q C 1.953 177.999 176.000 0.077 0.000 0.963 235 Q CA 1.238 57.089 55.803 0.080 0.000 0.866 235 Q CB -0.039 28.712 28.738 0.023 0.000 0.931 235 Q HN 0.505 nan 8.270 nan 0.000 0.452 236 K N -0.745 119.698 120.400 0.071 0.000 2.400 236 K HA 0.127 4.447 4.320 -0.001 0.000 0.194 236 K C 0.807 177.449 176.600 0.070 0.000 1.033 236 K CA 0.517 56.836 56.287 0.053 0.000 1.021 236 K CB 0.418 32.937 32.500 0.032 0.000 0.808 236 K HN 0.273 nan 8.250 nan 0.000 0.505 237 G N 2.641 111.527 108.800 0.142 0.000 2.198 237 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.257 237 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.257 237 G C -0.656 174.326 174.900 0.136 0.000 1.042 237 G CA 0.214 45.396 45.100 0.137 0.000 0.791 237 G HN 0.329 nan 8.290 nan 0.000 0.502 238 D N 0.289 120.777 120.400 0.146 0.000 2.493 238 D HA 0.410 5.050 4.640 -0.001 0.000 0.235 238 D C 1.803 178.175 176.300 0.120 0.000 1.117 238 D CA -0.634 53.427 54.000 0.101 0.000 0.930 238 D CB 0.049 40.886 40.800 0.060 0.000 1.010 238 D HN 0.205 nan 8.370 nan 0.000 0.514 239 L N 1.853 123.163 121.223 0.144 0.000 2.217 239 L HA -0.104 4.235 4.340 -0.001 0.000 0.211 239 L C 2.351 179.285 176.870 0.106 0.000 1.107 239 L CA 0.662 55.589 54.840 0.146 0.000 0.783 239 L CB -0.100 42.059 42.059 0.166 0.000 0.919 239 L HN 0.444 nan 8.230 nan 0.000 0.442 240 Q N 0.626 120.477 119.800 0.085 0.000 2.050 240 Q HA -0.276 4.063 4.340 -0.001 0.000 0.202 240 Q C 2.311 178.348 176.000 0.062 0.000 0.980 240 Q CA 1.828 57.671 55.803 0.067 0.000 0.840 240 Q CB 0.066 28.837 28.738 0.053 0.000 0.898 240 Q HN 0.234 nan 8.270 nan 0.000 0.424 241 R N 0.182 120.715 120.500 0.056 0.000 2.092 241 R HA -0.140 4.200 4.340 -0.001 0.000 0.231 241 R C 2.105 178.443 176.300 0.063 0.000 1.119 241 R CA 1.152 57.278 56.100 0.044 0.000 0.970 241 R CB -0.742 29.572 30.300 0.023 0.000 0.864 241 R HN 0.356 nan 8.270 nan 0.000 0.440 242 L N 0.219 121.493 121.223 0.084 0.000 2.012 242 L HA -0.015 4.324 4.340 -0.001 0.000 0.210 242 L C 2.178 179.163 176.870 0.191 0.000 1.073 242 L CA 2.491 57.418 54.840 0.145 0.000 0.748 242 L CB -1.242 40.892 42.059 0.126 0.000 0.891 242 L HN 0.375 nan 8.230 nan 0.000 0.431 243 G N -1.640 107.232 108.800 0.120 0.000 2.446 243 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.217 243 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.217 243 G C 1.493 176.442 174.900 0.082 0.000 1.168 243 G CA 0.897 46.049 45.100 0.087 0.000 0.771 243 G HN 0.494 nan 8.290 nan 0.000 0.551 244 Q N -0.193 119.653 119.800 0.078 0.000 2.135 244 Q HA 0.039 4.378 4.340 -0.001 0.000 0.204 244 Q C 1.467 177.520 176.000 0.088 0.000 0.981 244 Q CA 0.551 56.393 55.803 0.065 0.000 0.856 244 Q CB -0.311 28.455 28.738 0.047 0.000 0.902 244 Q HN 0.478 nan 8.270 nan 0.000 0.425 248 A N 1.279 124.169 122.820 0.117 0.000 1.902 248 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 248 A C 1.852 179.523 177.584 0.144 0.000 1.181 248 A CA 2.011 54.115 52.037 0.112 0.000 0.623 248 A CB -0.916 18.132 19.000 0.080 0.000 0.818 248 A HN 0.484 nan 8.150 nan 0.000 0.443 249 N N -1.763 117.052 118.700 0.192 0.000 2.166 249 N HA -0.264 4.475 4.740 -0.001 0.000 0.186 249 N C 1.819 177.446 175.510 0.196 0.000 1.019 249 N CA 1.357 54.553 53.050 0.244 0.000 0.856 249 N CB -0.212 38.451 38.487 0.293 0.000 0.993 249 N HN 0.699 nan 8.380 nan 0.000 0.426 250 H N 0.474 119.591 119.070 0.078 0.000 2.352 250 H HA -0.120 4.436 4.556 -0.001 0.000 0.299 250 H C 1.654 177.029 175.328 0.079 0.000 1.097 250 H CA 2.052 58.140 56.048 0.066 0.000 1.311 250 H CB -0.259 29.524 29.762 0.036 0.000 1.377 250 H HN 0.232 nan 8.280 nan 0.000 0.504 251 D N -0.395 120.065 120.400 0.100 0.000 2.144 251 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 251 D C 2.272 178.586 176.300 0.023 0.000 0.984 251 D CA 0.888 54.918 54.000 0.050 0.000 0.834 251 D CB -0.165 40.687 40.800 0.086 0.000 0.955 251 D HN 0.426 nan 8.370 nan 0.000 0.465 252 L N -0.418 120.852 121.223 0.077 0.000 2.093 252 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 252 L C 2.598 179.554 176.870 0.144 0.000 1.085 252 L CA 0.608 55.528 54.840 0.134 0.000 0.755 252 L CB -0.238 41.924 42.059 0.170 0.000 0.904 252 L HN 0.208 nan 8.230 nan 0.000 0.435 253 C N -0.344 118.999 119.300 0.071 0.000 2.425 253 C HA -0.133 4.326 4.460 -0.001 0.000 0.277 253 C C 2.876 177.778 174.990 -0.147 0.000 1.280 253 C CA 0.546 59.528 59.018 -0.060 0.000 1.744 253 C CB -0.999 26.687 27.740 -0.091 0.000 1.989 253 C HN 0.439 nan 8.230 nan 0.000 0.491 254 R N 0.441 120.823 120.500 -0.197 0.000 2.105 254 R HA -0.172 4.167 4.340 -0.001 0.000 0.239 254 R C 2.163 178.424 176.300 -0.064 0.000 1.135 254 R CA 1.395 57.413 56.100 -0.137 0.000 0.967 254 R CB -0.356 29.877 30.300 -0.112 0.000 0.861 254 R HN 0.678 nan 8.270 nan 0.000 0.442 255 Q N 0.415 120.195 119.800 -0.034 0.000 2.378 255 Q HA -0.024 4.315 4.340 -0.001 0.000 0.205 255 Q C 1.754 177.744 176.000 -0.017 0.000 0.954 255 Q CA 0.763 56.561 55.803 -0.008 0.000 0.901 255 Q CB 0.159 28.906 28.738 0.016 0.000 0.981 255 Q HN 0.523 nan 8.270 nan 0.000 0.483 256 I N -2.919 117.619 120.570 -0.053 0.000 3.861 256 I HA 0.234 4.404 4.170 -0.001 0.000 0.329 256 I C -0.325 175.727 176.117 -0.107 0.000 1.321 256 I CA -0.062 61.186 61.300 -0.088 0.000 1.126 256 I CB 0.286 38.162 38.000 -0.206 0.000 1.018 256 I HN -0.070 nan 8.210 nan 0.000 0.407 257 D N 1.417 121.766 120.400 -0.085 0.000 2.775 257 D HA -0.164 4.475 4.640 -0.001 0.000 0.235 257 D C 0.732 176.977 176.300 -0.093 0.000 1.120 257 D CA 1.080 55.040 54.000 -0.068 0.000 0.708 257 D CB -0.980 39.797 40.800 -0.038 0.000 1.084 257 D HN 0.471 nan 8.370 nan 0.000 0.434 258 V N -2.964 116.873 119.914 -0.129 0.000 3.528 258 V HA 0.429 4.548 4.120 -0.001 0.000 0.294 258 V C 1.031 177.102 176.094 -0.038 0.000 1.404 258 V CA 0.558 62.788 62.300 -0.117 0.000 1.065 258 V CB 0.750 32.422 31.823 -0.251 0.000 0.904 258 V HN 0.280 nan 8.190 nan 0.000 0.435 259 S N 0.265 115.938 115.700 -0.045 0.000 2.666 259 S HA 0.768 5.237 4.470 -0.001 0.000 0.279 259 S C 0.092 174.709 174.600 0.029 0.000 1.149 259 S CA 0.342 58.544 58.200 0.004 0.000 1.020 259 S CB 1.417 64.602 63.200 -0.025 0.000 1.127 259 S HN 1.344 nan 8.310 nan 0.000 0.537 260 C N -0.014 119.320 119.300 0.057 0.000 3.295 260 C HA 0.589 5.048 4.460 -0.001 0.000 0.341 260 C C 1.226 176.250 174.990 0.058 0.000 1.418 260 C CA -0.824 58.224 59.018 0.049 0.000 1.240 260 C CB 0.604 28.373 27.740 0.049 0.000 1.562 260 C HN 1.078 nan 8.230 nan 0.000 0.457 261 R N 0.628 121.154 120.500 0.044 0.000 2.105 261 R HA -0.134 4.205 4.340 -0.001 0.000 0.239 261 R C 1.702 178.026 176.300 0.041 0.000 1.135 261 R CA 2.669 58.793 56.100 0.040 0.000 0.967 261 R CB -0.126 30.191 30.300 0.029 0.000 0.861 261 R HN 0.900 nan 8.270 nan 0.000 0.442 262 E N 0.455 120.679 120.200 0.041 0.000 2.047 262 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 262 E C 2.008 178.633 176.600 0.042 0.000 0.987 262 E CA 1.245 57.665 56.400 0.035 0.000 0.799 262 E CB -0.163 29.558 29.700 0.036 0.000 0.752 262 E HN 0.296 nan 8.360 nan 0.000 0.449 263 L N 0.922 122.185 121.223 0.067 0.000 2.017 263 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 263 L C 2.331 179.246 176.870 0.076 0.000 1.073 263 L CA 1.021 55.913 54.840 0.087 0.000 0.745 263 L CB -0.427 41.718 42.059 0.143 0.000 0.894 263 L HN 0.119 nan 8.230 nan 0.000 0.432 264 E N -0.254 120.006 120.200 0.100 0.000 2.070 264 E HA -0.259 4.091 4.350 -0.001 0.000 0.197 264 E C 2.344 178.964 176.600 0.033 0.000 1.004 264 E CA 1.746 58.198 56.400 0.086 0.000 0.805 264 E CB -0.506 29.248 29.700 0.091 0.000 0.744 264 E HN 0.353 nan 8.360 nan 0.000 0.451 265 S N 0.001 115.717 115.700 0.027 0.000 2.368 265 S HA -0.110 4.359 4.470 -0.001 0.000 0.225 265 S C 2.118 176.718 174.600 0.001 0.000 1.030 265 S CA 0.892 59.099 58.200 0.013 0.000 0.999 265 S CB -0.203 63.002 63.200 0.008 0.000 0.844 265 S HN 0.183 nan 8.310 nan 0.000 0.459 266 I N 1.899 122.465 120.570 -0.007 0.000 2.113 266 I HA -0.159 4.010 4.170 -0.001 0.000 0.238 266 I C 2.546 178.644 176.117 -0.032 0.000 1.070 266 I CA 1.545 62.832 61.300 -0.022 0.000 1.332 266 I CB -0.620 37.369 38.000 -0.018 0.000 1.044 266 I HN 0.373 nan 8.210 nan 0.000 0.402 267 V N -0.927 118.948 119.914 -0.065 0.000 2.332 267 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 267 V C 2.338 178.390 176.094 -0.070 0.000 1.055 267 V CA 2.029 64.255 62.300 -0.125 0.000 1.038 267 V CB -1.207 30.408 31.823 -0.345 0.000 0.651 267 V HN 0.569 nan 8.190 nan 0.000 0.450 268 Q N 0.566 120.344 119.800 -0.036 0.000 2.045 268 Q HA -0.238 4.102 4.340 -0.001 0.000 0.206 268 Q C 2.338 178.356 176.000 0.030 0.000 0.991 268 Q CA 3.011 58.813 55.803 -0.002 0.000 0.851 268 Q CB -0.479 28.267 28.738 0.013 0.000 0.911 268 Q HN 0.703 nan 8.270 nan 0.000 0.418 269 T N 0.168 114.752 114.554 0.050 0.000 2.788 269 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 269 T C 1.934 176.734 174.700 0.167 0.000 1.044 269 T CA 1.183 63.361 62.100 0.129 0.000 1.139 269 T CB -0.430 68.487 68.868 0.080 0.000 0.867 269 T HN 0.422 nan 8.240 nan 0.000 0.454 270 C N 1.319 120.661 119.300 0.069 0.000 2.413 270 C HA -0.054 4.405 4.460 -0.001 0.000 0.276 270 C C 2.863 177.900 174.990 0.079 0.000 1.236 270 C CA 0.635 59.691 59.018 0.063 0.000 1.735 270 C CB -0.917 26.829 27.740 0.010 0.000 2.031 270 C HN 0.564 nan 8.230 nan 0.000 0.474 271 R N 0.004 120.527 120.500 0.039 0.000 2.075 271 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 271 R C 2.162 178.468 176.300 0.010 0.000 1.126 271 R CA 1.788 57.900 56.100 0.020 0.000 0.963 271 R CB -0.857 29.442 30.300 -0.001 0.000 0.858 271 R HN 0.488 nan 8.270 nan 0.000 0.435 272 T N 0.218 114.778 114.554 0.010 0.000 2.737 272 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 272 T C 0.842 175.396 174.700 -0.244 0.000 1.040 272 T CA 1.383 63.423 62.100 -0.100 0.000 1.142 272 T CB -0.221 68.597 68.868 -0.083 0.000 0.861 272 T HN 0.283 nan 8.240 nan 0.000 0.456 273 Y N 0.476 120.768 120.300 -0.014 0.000 2.537 273 Y HA 0.400 4.949 4.550 -0.001 0.000 0.303 273 Y C 1.671 177.567 175.900 -0.007 0.000 1.176 273 Y CA -0.190 57.902 58.100 -0.012 0.000 1.273 273 Y CB -0.062 38.388 38.460 -0.018 0.000 1.110 273 Y HN 0.316 nan 8.280 nan 0.000 0.518 274 G N -0.279 108.551 108.800 0.050 0.000 2.141 274 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.242 274 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.242 274 G C 0.416 175.346 174.900 0.051 0.000 0.982 274 G CA -0.196 44.925 45.100 0.035 0.000 0.662 274 G HN 0.626 nan 8.290 nan 0.000 0.527 275 A N -0.153 122.703 122.820 0.060 0.000 2.561 275 A HA 0.552 4.872 4.320 -0.001 0.000 0.234 275 A C 1.681 179.292 177.584 0.046 0.000 1.055 275 A CA 0.765 52.834 52.037 0.055 0.000 0.756 275 A CB 0.144 19.171 19.000 0.046 0.000 0.986 275 A HN 0.904 nan 8.150 nan 0.000 0.505 276 L N 1.901 123.157 121.223 0.055 0.000 2.141 276 L HA 0.097 4.436 4.340 -0.001 0.000 0.209 276 L C 1.359 178.255 176.870 0.044 0.000 1.094 276 L CA 1.121 55.994 54.840 0.054 0.000 0.763 276 L CB -0.568 41.534 42.059 0.071 0.000 0.908 276 L HN 0.859 nan 8.230 nan 0.000 0.437 277 G N -1.298 107.522 108.800 0.034 0.000 2.667 277 G HA2 0.669 4.629 3.960 -0.001 0.000 0.294 277 G HA3 0.669 4.629 3.960 -0.001 0.000 0.294 277 G C -2.091 172.804 174.900 -0.009 0.000 1.467 277 G CA 0.146 45.255 45.100 0.014 0.000 0.852 277 G HN 0.083 nan 8.290 nan 0.000 0.521 278 A N 0.672 123.467 122.820 -0.043 0.000 2.549 278 A HA 0.992 5.312 4.320 -0.001 0.000 0.297 278 A C -0.650 176.851 177.584 -0.139 0.000 1.061 278 A CA -0.518 51.474 52.037 -0.074 0.000 0.690 278 A CB 2.034 20.989 19.000 -0.076 0.000 1.287 278 A HN 1.525 nan 8.150 nan 0.000 0.402 279 K N 0.608 120.941 120.400 -0.111 0.000 2.607 279 K HA 0.632 4.951 4.320 -0.001 0.000 0.287 279 K C -0.895 175.757 176.600 0.086 0.000 0.996 279 K CA -1.030 55.232 56.287 -0.041 0.000 0.876 279 K CB 0.743 33.289 32.500 0.077 0.000 1.496 279 K HN 1.073 nan 8.250 nan 0.000 0.415 280 L N -0.630 120.787 121.223 0.323 0.000 2.483 280 L HA 0.448 4.788 4.340 -0.001 0.000 0.275 280 L C -0.003 176.950 176.870 0.137 0.000 1.220 280 L CA 0.277 55.244 54.840 0.212 0.000 0.833 280 L CB 1.007 43.207 42.059 0.235 0.000 1.102 280 L HN 0.673 nan 8.230 nan 0.000 0.490 281 S N 1.247 117.014 115.700 0.110 0.000 2.707 281 S HA 0.781 5.250 4.470 -0.001 0.000 0.312 281 S C 0.028 174.675 174.600 0.078 0.000 1.116 281 S CA 0.297 58.546 58.200 0.082 0.000 1.078 281 S CB 0.013 63.260 63.200 0.078 0.000 0.997 281 S HN 1.747 nan 8.310 nan 0.000 0.477 282 G N 3.690 112.522 108.800 0.052 0.000 2.516 282 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.220 282 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.220 282 G C 0.794 175.696 174.900 0.005 0.000 1.165 282 G CA 0.188 45.296 45.100 0.013 0.000 1.013 282 G HN 0.717 nan 8.290 nan 0.000 0.590 283 T N 1.687 116.258 114.554 0.028 0.000 2.720 283 T HA 0.320 4.669 4.350 -0.001 0.000 0.268 283 T C 1.965 176.829 174.700 0.272 0.000 1.037 283 T CA 2.982 65.144 62.100 0.103 0.000 1.144 283 T CB -1.080 67.843 68.868 0.091 0.000 0.864 283 T HN 2.545 nan 8.240 nan 0.000 0.444 284 G N 0.789 109.691 108.800 0.170 0.000 2.615 284 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.218 284 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.218 284 G C -0.370 174.595 174.900 0.109 0.000 1.339 284 G CA -0.377 44.807 45.100 0.141 0.000 0.884 284 G HN 0.349 nan 8.290 nan 0.000 0.559 285 R N -0.515 120.034 120.500 0.081 0.000 3.387 285 R HA -0.041 4.298 4.340 -0.001 0.000 0.254 285 R C 1.126 177.471 176.300 0.076 0.000 1.006 285 R CA 2.020 58.160 56.100 0.066 0.000 0.677 285 R CB -1.818 28.514 30.300 0.053 0.000 1.063 285 R HN 2.668 nan 8.270 nan 0.000 0.453 286 G N -2.543 106.309 108.800 0.088 0.000 2.280 286 G HA2 0.345 4.305 3.960 -0.001 0.000 0.277 286 G HA3 0.345 4.305 3.960 -0.001 0.000 0.277 286 G C 0.375 175.342 174.900 0.112 0.000 1.288 286 G CA -0.078 45.079 45.100 0.095 0.000 1.075 286 G HN 1.049 nan 8.290 nan 0.000 0.480 287 G N -0.552 108.323 108.800 0.125 0.000 2.556 287 G HA2 0.202 4.162 3.960 -0.001 0.000 0.283 287 G HA3 0.202 4.162 3.960 -0.001 0.000 0.283 287 G C 0.503 175.500 174.900 0.162 0.000 1.177 287 G CA 1.491 46.676 45.100 0.141 0.000 0.978 287 G HN 2.460 nan 8.290 nan 0.000 0.554 288 I N -1.595 119.073 120.570 0.163 0.000 2.693 288 I HA 0.902 5.071 4.170 -0.001 0.000 0.303 288 I C 0.151 176.355 176.117 0.145 0.000 1.025 288 I CA -0.709 60.703 61.300 0.187 0.000 1.086 288 I CB 2.120 40.271 38.000 0.252 0.000 1.268 288 I HN 1.480 nan 8.210 nan 0.000 0.440 289 A N 3.982 126.879 122.820 0.128 0.000 2.356 289 A HA 0.822 5.142 4.320 -0.001 0.000 0.323 289 A C -1.051 176.590 177.584 0.096 0.000 1.119 289 A CA -0.758 51.334 52.037 0.091 0.000 0.790 289 A CB 1.908 20.937 19.000 0.048 0.000 1.273 289 A HN 0.810 nan 8.150 nan 0.000 0.452 290 V N 0.757 120.710 119.914 0.066 0.000 2.656 290 V HA 0.789 4.909 4.120 -0.001 0.000 0.307 290 V C -0.195 175.916 176.094 0.029 0.000 1.051 290 V CA 0.037 62.378 62.300 0.069 0.000 0.893 290 V CB 1.520 33.384 31.823 0.069 0.000 0.999 290 V HN 1.649 nan 8.190 nan 0.000 0.426 291 A N 6.176 129.023 122.820 0.044 0.000 2.331 291 A HA 0.797 5.116 4.320 -0.001 0.000 0.320 291 A C -1.094 176.525 177.584 0.059 0.000 1.138 291 A CA -0.630 51.427 52.037 0.032 0.000 0.790 291 A CB 1.435 20.452 19.000 0.028 0.000 1.206 291 A HN 1.167 nan 8.150 nan 0.000 0.470 292 L N 2.826 124.080 121.223 0.053 0.000 2.281 292 L HA 0.680 5.019 4.340 -0.001 0.000 0.285 292 L C 0.365 177.294 176.870 0.097 0.000 1.074 292 L CA 0.255 55.143 54.840 0.080 0.000 0.817 292 L CB 0.753 42.854 42.059 0.069 0.000 1.168 292 L HN 0.829 nan 8.230 nan 0.000 0.434 293 A N 4.072 126.974 122.820 0.136 0.000 2.306 293 A HA 0.746 5.066 4.320 -0.001 0.000 0.330 293 A C 0.867 178.556 177.584 0.174 0.000 1.146 293 A CA -0.058 52.061 52.037 0.136 0.000 0.827 293 A CB 1.198 20.274 19.000 0.127 0.000 1.178 293 A HN 1.043 nan 8.150 nan 0.000 0.490 294 A N 0.631 123.531 122.820 0.134 0.000 2.119 294 A HA 0.414 4.733 4.320 -0.001 0.000 0.216 294 A C 1.003 178.692 177.584 0.174 0.000 1.152 294 A CA 1.447 53.569 52.037 0.142 0.000 0.708 294 A CB -0.575 18.480 19.000 0.091 0.000 0.805 294 A HN 1.952 nan 8.150 nan 0.000 0.460 295 S N -3.872 111.901 115.700 0.121 0.000 2.611 295 S HA 0.404 4.873 4.470 -0.001 0.000 0.268 295 S C 0.549 174.928 174.600 -0.368 0.000 1.156 295 S CA 0.255 58.423 58.200 -0.053 0.000 0.817 295 S CB 0.728 63.897 63.200 -0.052 0.000 1.122 295 S HN 0.113 nan 8.310 nan 0.000 0.466 296 S N 0.562 115.746 115.700 -0.860 0.000 2.365 296 S HA -0.171 4.299 4.470 -0.001 0.000 0.225 296 S C 1.226 175.667 174.600 -0.264 0.000 1.039 296 S CA 2.161 59.958 58.200 -0.672 0.000 1.033 296 S CB -0.906 61.950 63.200 -0.574 0.000 0.887 296 S HN 0.749 nan 8.310 nan 0.000 0.447 297 D N 0.485 120.772 120.400 -0.189 0.000 2.144 297 D HA -0.099 4.541 4.640 -0.001 0.000 0.200 297 D C 1.961 178.229 176.300 -0.052 0.000 0.978 297 D CA 0.839 54.783 54.000 -0.093 0.000 0.833 297 D CB -0.410 40.348 40.800 -0.069 0.000 0.961 297 D HN 0.536 nan 8.370 nan 0.000 0.470 298 Q N 0.348 120.124 119.800 -0.041 0.000 2.364 298 Q HA -0.062 4.278 4.340 -0.001 0.000 0.207 298 Q C 2.160 178.168 176.000 0.014 0.000 0.970 298 Q CA 0.378 56.183 55.803 0.003 0.000 0.888 298 Q CB 0.096 28.848 28.738 0.024 0.000 0.951 298 Q HN 0.173 nan 8.270 nan 0.000 0.469 299 R N 0.630 121.124 120.500 -0.010 0.000 2.073 299 R HA -0.130 4.209 4.340 -0.001 0.000 0.229 299 R C 1.196 177.487 176.300 -0.015 0.000 1.120 299 R CA 1.486 57.588 56.100 0.003 0.000 0.967 299 R CB 0.182 30.484 30.300 0.004 0.000 0.862 299 R HN 0.177 nan 8.270 nan 0.000 0.436 300 D N 0.477 120.859 120.400 -0.030 0.000 2.133 300 D HA -0.185 4.454 4.640 -0.001 0.000 0.195 300 D C 1.617 177.898 176.300 -0.032 0.000 0.997 300 D CA 1.687 55.667 54.000 -0.034 0.000 0.840 300 D CB -0.232 40.548 40.800 -0.033 0.000 0.947 300 D HN 0.409 nan 8.370 nan 0.000 0.452 301 A N 0.141 122.960 122.820 -0.003 0.000 1.970 301 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 301 A C 2.331 179.913 177.584 -0.003 0.000 1.170 301 A CA 0.448 52.502 52.037 0.027 0.000 0.645 301 A CB -0.476 18.580 19.000 0.093 0.000 0.816 301 A HN 0.165 nan 8.150 nan 0.000 0.447 302 I N -0.445 120.129 120.570 0.008 0.000 2.202 302 I HA -0.206 3.963 4.170 -0.001 0.000 0.242 302 I C 2.345 178.378 176.117 -0.140 0.000 1.091 302 I CA 1.106 62.392 61.300 -0.024 0.000 1.368 302 I CB -0.328 37.685 38.000 0.023 0.000 1.058 302 I HN 0.143 nan 8.210 nan 0.000 0.410 303 V N 0.867 120.715 119.914 -0.110 0.000 2.287 303 V HA -0.339 3.781 4.120 -0.001 0.000 0.248 303 V C 2.522 178.505 176.094 -0.186 0.000 1.053 303 V CA 1.961 64.179 62.300 -0.137 0.000 1.027 303 V CB -0.750 31.013 31.823 -0.101 0.000 0.646 303 V HN 0.393 nan 8.190 nan 0.000 0.447 304 K N 0.085 120.380 120.400 -0.175 0.000 2.020 304 K HA -0.221 4.099 4.320 -0.001 0.000 0.212 304 K C 2.190 178.579 176.600 -0.352 0.000 1.050 304 K CA 1.937 58.105 56.287 -0.198 0.000 0.929 304 K CB -0.732 31.691 32.500 -0.129 0.000 0.714 304 K HN 0.531 nan 8.250 nan 0.000 0.443 305 G N 1.120 109.528 108.800 -0.653 0.000 2.421 305 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 305 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 305 G C 1.526 176.002 174.900 -0.707 0.000 1.171 305 G CA 0.847 45.131 45.100 -1.360 0.000 0.775 305 G HN 0.215 nan 8.290 nan 0.000 0.543 306 L N 0.005 120.963 121.223 -0.443 0.000 2.012 306 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 306 L C 2.986 179.731 176.870 -0.208 0.000 1.073 306 L CA 1.509 56.199 54.840 -0.250 0.000 0.748 306 L CB -0.297 41.648 42.059 -0.190 0.000 0.891 306 L HN 0.164 nan 8.230 nan 0.000 0.431 307 K N -0.282 119.991 120.400 -0.211 0.000 2.057 307 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 307 K C 2.192 178.704 176.600 -0.147 0.000 1.049 307 K CA 1.394 57.579 56.287 -0.170 0.000 0.931 307 K CB -0.223 32.185 32.500 -0.154 0.000 0.714 307 K HN 0.318 nan 8.250 nan 0.000 0.440 308 A N 1.141 123.861 122.820 -0.166 0.000 1.898 308 A HA -0.076 4.243 4.320 -0.001 0.000 0.214 308 A C 1.722 179.255 177.584 -0.086 0.000 1.183 308 A CA 1.255 53.222 52.037 -0.117 0.000 0.622 308 A CB 0.114 19.046 19.000 -0.113 0.000 0.824 308 A HN 0.034 nan 8.150 nan 0.000 0.444 309 K N -2.219 118.120 120.400 -0.103 0.000 2.412 309 K HA 0.185 4.504 4.320 -0.001 0.000 0.202 309 K C -0.280 176.298 176.600 -0.036 0.000 1.102 309 K CA 0.216 56.482 56.287 -0.035 0.000 1.027 309 K CB 0.273 32.799 32.500 0.043 0.000 0.931 309 K HN 0.313 nan 8.250 nan 0.000 0.557 310 C N 4.459 123.716 119.300 -0.072 0.000 2.647 310 C HA 0.370 4.829 4.460 -0.001 0.000 0.273 310 C C -1.589 173.352 174.990 -0.082 0.000 1.088 310 C CA -1.994 56.986 59.018 -0.063 0.000 1.529 310 C CB 0.442 28.142 27.740 -0.066 0.000 1.810 310 C HN 0.154 nan 8.230 nan 0.000 0.422 311 P HA -0.095 nan 4.420 nan 0.000 0.222 311 P C 0.910 178.159 177.300 -0.085 0.000 1.147 311 P CA 1.480 64.533 63.100 -0.079 0.000 0.790 311 P CB 0.366 32.032 31.700 -0.057 0.000 0.780 312 E N 0.417 120.579 120.200 -0.064 0.000 2.409 312 E HA 0.024 4.374 4.350 -0.001 0.000 0.198 312 E C 1.156 177.711 176.600 -0.075 0.000 1.024 312 E CA 0.459 56.827 56.400 -0.053 0.000 0.861 312 E CB -0.777 28.908 29.700 -0.025 0.000 0.788 312 E HN 0.217 nan 8.360 nan 0.000 0.521 313 A N 1.284 124.039 122.820 -0.108 0.000 2.922 313 A HA 0.099 4.418 4.320 -0.001 0.000 0.298 313 A C 0.922 178.367 177.584 -0.231 0.000 1.588 313 A CA -0.324 51.625 52.037 -0.148 0.000 1.288 313 A CB 0.022 18.931 19.000 -0.151 0.000 1.130 313 A HN -0.115 nan 8.150 nan 0.000 0.557 314 K N 0.653 120.898 120.400 -0.258 0.000 2.097 314 K HA 0.033 4.352 4.320 -0.001 0.000 0.205 314 K C -0.529 175.536 176.600 -0.892 0.000 1.050 314 K CA 1.235 57.213 56.287 -0.515 0.000 0.938 314 K CB -0.178 32.043 32.500 -0.465 0.000 0.718 314 K HN 0.636 nan 8.250 nan 0.000 0.442 315 F N -0.126 119.600 119.950 -0.374 0.000 2.556 315 F HA 0.455 4.981 4.527 -0.001 0.000 0.314 315 F C -0.263 174.925 175.800 -1.020 0.000 1.106 315 F CA -0.943 56.651 58.000 -0.677 0.000 0.911 315 F CB 1.597 40.143 39.000 -0.756 0.000 1.190 315 F HN -0.304 nan 8.300 nan 0.000 0.448 316 I N 2.975 123.038 120.570 -0.846 0.000 2.478 316 I HA 0.348 4.518 4.170 -0.001 0.000 0.287 316 I C -1.452 174.279 176.117 -0.644 0.000 1.042 316 I CA -0.566 60.340 61.300 -0.656 0.000 1.067 316 I CB 1.556 39.351 38.000 -0.341 0.000 1.233 316 I HN 0.445 nan 8.210 nan 0.000 0.431 317 W N 4.640 125.815 121.300 -0.209 0.000 2.761 317 W HA 0.534 5.193 4.660 -0.001 0.000 0.340 317 W C -0.272 175.971 176.519 -0.459 0.000 1.072 317 W CA -0.890 56.183 57.345 -0.454 0.000 1.215 317 W CB 1.784 30.697 29.460 -0.912 0.000 1.420 317 W HN 0.268 nan 8.180 nan 0.000 0.519 318 R N 2.335 122.737 120.500 -0.164 0.000 2.215 318 R HA 0.459 4.798 4.340 -0.001 0.000 0.337 318 R C -1.012 175.294 176.300 0.010 0.000 1.010 318 R CA -0.343 55.731 56.100 -0.043 0.000 0.871 318 R CB 0.902 31.216 30.300 0.025 0.000 1.134 318 R HN 0.460 nan 8.270 nan 0.000 0.477 319 Y N 0.325 120.724 120.300 0.165 0.000 2.562 319 Y HA 0.442 4.992 4.550 -0.001 0.000 0.343 319 Y C 0.698 176.670 175.900 0.121 0.000 1.025 319 Y CA -1.056 57.118 58.100 0.123 0.000 1.082 319 Y CB 2.794 41.311 38.460 0.095 0.000 1.264 319 Y HN 0.469 nan 8.280 nan 0.000 0.478 320 T N -1.425 113.286 114.554 0.262 0.000 2.903 320 T HA 0.685 5.035 4.350 -0.001 0.000 0.299 320 T C -1.561 173.161 174.700 0.037 0.000 1.093 320 T CA -0.798 61.377 62.100 0.126 0.000 1.002 320 T CB 1.441 70.383 68.868 0.122 0.000 1.127 320 T HN 0.296 nan 8.240 nan 0.000 0.488 321 V N 3.092 122.993 119.914 -0.023 0.000 2.357 321 V HA 0.429 4.548 4.120 -0.001 0.000 0.284 321 V C 0.378 176.443 176.094 -0.049 0.000 1.018 321 V CA -0.824 61.454 62.300 -0.038 0.000 0.841 321 V CB 1.149 32.962 31.823 -0.016 0.000 0.991 321 V HN 1.052 nan 8.190 nan 0.000 0.437 322 Q N 6.583 126.348 119.800 -0.058 0.000 2.332 322 Q HA 0.243 4.582 4.340 -0.001 0.000 0.263 322 Q C -2.308 173.686 176.000 -0.011 0.000 0.979 322 Q CA -1.355 54.422 55.803 -0.045 0.000 0.885 322 Q CB 1.111 29.816 28.738 -0.056 0.000 1.218 322 Q HN 0.464 nan 8.270 nan 0.000 0.405 323 P HA -0.007 nan 4.420 nan 0.000 0.265 323 P C -1.393 175.912 177.300 0.009 0.000 1.193 323 P CA 0.107 63.209 63.100 0.003 0.000 0.765 323 P CB 1.039 32.705 31.700 -0.056 0.000 0.823 324 S N 1.785 117.508 115.700 0.038 0.000 2.614 324 S HA 0.571 5.040 4.470 -0.001 0.000 0.275 324 S C -0.284 174.341 174.600 0.042 0.000 1.161 324 S CA -0.637 57.583 58.200 0.033 0.000 0.969 324 S CB 0.707 63.926 63.200 0.031 0.000 1.059 324 S HN 0.374 nan 8.310 nan 0.000 0.482 325 A N 3.595 126.431 122.820 0.027 0.000 2.958 325 A HA 0.679 4.999 4.320 -0.001 0.000 0.247 325 A C 1.092 178.694 177.584 0.031 0.000 1.679 325 A CA 0.501 52.553 52.037 0.026 0.000 1.345 325 A CB -1.955 17.055 19.000 0.016 0.000 1.013 325 A HN 2.411 nan 8.150 nan 0.000 0.641 326 A N 0.000 122.843 122.820 0.039 0.000 2.254 326 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 326 A CA 0.000 52.055 52.037 0.029 0.000 0.836 326 A CB 0.000 19.011 19.000 0.018 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486