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 3kbo_1_B DATA FIRST_RESID 2 DATA SEQUENCE EIIFYHPTFN AAWWVNALEK ALPHARVREW KVGDNNPADY ALVWQPPVEX DATA SEQUENCE LAGRRLKAVF VLGAGVDAIL SKLNAHPEXL DASIPLFRLE DTGXGLQXQE DATA SEQUENCE YAVSQVLHWF RRFDDYQALK NQALWKPLPE YTREEFSVGI XGAGVLGAKV DATA SEQUENCE AESLQAWGFP LRCWSRSRKS WPGVESYVGR EELRAFLNQT RVLINLLPNT DATA SEQUENCE AQTVGIINSE LLDQLPDGAY VLNLARGVHV QEADLLAALD SGKLKGAXLD DATA SEQUENCE VFSQEPLPQE SPLWRHPRVA XTPHIAAVTR PAEAIDYISR TITQLEKGEP DATA SEQUENCE VTGQVDRARG Y 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.729 176.600 0.215 0.000 1.382 2 E CA 0.000 56.494 56.400 0.157 0.000 0.976 2 E CB 0.000 29.774 29.700 0.124 0.000 0.812 3 I N 4.796 125.487 120.570 0.201 0.000 2.569 3 I HA 0.540 4.710 4.170 0.001 0.000 0.290 3 I C -0.365 175.903 176.117 0.253 0.000 1.088 3 I CA -1.070 60.376 61.300 0.244 0.000 1.047 3 I CB 1.539 39.665 38.000 0.210 0.000 1.237 3 I HN 0.483 nan 8.210 nan 0.000 0.421 4 I N 2.064 122.809 120.570 0.291 0.000 2.562 4 I HA 0.681 4.851 4.170 0.001 0.000 0.301 4 I C -1.488 174.867 176.117 0.397 0.000 1.003 4 I CA -0.655 60.853 61.300 0.346 0.000 1.127 4 I CB 2.225 40.436 38.000 0.352 0.000 1.304 4 I HN 0.504 nan 8.210 nan 0.000 0.446 5 F N 5.935 126.056 119.950 0.286 0.000 2.561 5 F HA 0.640 5.167 4.527 0.001 0.000 0.313 5 F C -1.931 174.068 175.800 0.332 0.000 1.126 5 F CA -0.682 57.474 58.000 0.259 0.000 0.918 5 F CB 1.888 41.020 39.000 0.221 0.000 1.199 5 F HN 0.596 nan 8.300 nan 0.000 0.444 6 Y N 6.494 126.453 120.300 -0.570 0.000 2.433 6 Y HA 0.526 5.076 4.550 0.001 0.000 0.337 6 Y C -1.875 173.735 175.900 -0.483 0.000 1.026 6 Y CA -0.571 57.345 58.100 -0.306 0.000 1.037 6 Y CB 0.972 39.364 38.460 -0.113 0.000 1.245 6 Y HN 0.750 nan 8.280 nan 0.000 0.443 7 H N 7.704 126.046 119.070 -1.213 0.000 3.137 7 H HA 0.273 4.830 4.556 0.001 0.000 0.336 7 H C -2.531 172.338 175.328 -0.764 0.000 1.055 7 H CA -1.590 53.957 56.048 -0.834 0.000 1.349 7 H CB 2.999 32.409 29.762 -0.587 0.000 1.939 7 H HN 0.535 nan 8.280 nan 0.000 0.487 8 P HA -0.059 nan 4.420 nan 0.000 0.230 8 P C 0.862 178.171 177.300 0.015 0.000 1.158 8 P CA 1.343 64.337 63.100 -0.177 0.000 0.769 8 P CB 0.477 32.150 31.700 -0.045 0.000 0.807 9 T N -6.854 107.785 114.554 0.142 0.000 3.029 9 T HA 0.180 4.531 4.350 0.001 0.000 0.256 9 T C 0.503 175.307 174.700 0.172 0.000 0.914 9 T CA -0.328 61.841 62.100 0.114 0.000 0.880 9 T CB -0.404 68.504 68.868 0.067 0.000 1.246 9 T HN -0.280 nan 8.240 nan 0.000 0.523 10 F N 3.286 123.189 119.950 -0.078 0.000 2.485 10 F HA 0.340 4.868 4.527 0.001 0.000 0.327 10 F C 1.101 176.953 175.800 0.087 0.000 1.203 10 F CA -1.894 56.016 58.000 -0.150 0.000 1.295 10 F CB 0.074 38.771 39.000 -0.504 0.000 1.191 10 F HN 0.164 nan 8.300 nan 0.000 0.588 11 N N 1.282 120.209 118.700 0.379 0.000 2.415 11 N HA 0.196 4.937 4.740 0.001 0.000 0.250 11 N C 0.659 176.409 175.510 0.401 0.000 1.127 11 N CA 0.023 53.263 53.050 0.317 0.000 0.945 11 N CB 0.828 39.453 38.487 0.230 0.000 1.196 11 N HN 0.702 nan 8.380 nan 0.000 0.499 12 A N 4.341 127.345 122.820 0.308 0.000 1.892 12 A HA -0.208 4.113 4.320 0.001 0.000 0.218 12 A C 2.195 179.844 177.584 0.108 0.000 1.188 12 A CA 2.010 54.171 52.037 0.206 0.000 0.631 12 A CB -0.814 18.351 19.000 0.276 0.000 0.822 12 A HN 0.771 nan 8.150 nan 0.000 0.447 13 A N -1.798 121.105 122.820 0.138 0.000 1.917 13 A HA -0.222 4.099 4.320 0.001 0.000 0.219 13 A C 2.012 179.629 177.584 0.055 0.000 1.182 13 A CA 1.696 53.780 52.037 0.079 0.000 0.633 13 A CB -0.964 18.084 19.000 0.080 0.000 0.819 13 A HN 0.877 nan 8.150 nan 0.000 0.448 14 W N -0.915 120.366 121.300 -0.031 0.000 2.358 14 W HA -0.167 4.493 4.660 0.001 0.000 0.303 14 W C 1.863 178.259 176.519 -0.205 0.000 1.208 14 W CA 1.802 59.076 57.345 -0.119 0.000 1.274 14 W CB -0.346 29.026 29.460 -0.147 0.000 1.138 14 W HN 0.445 nan 8.180 nan 0.000 0.515 15 W N -0.461 120.834 121.300 -0.008 0.000 2.388 15 W HA -0.124 4.536 4.660 0.001 0.000 0.294 15 W C 2.348 178.604 176.519 -0.437 0.000 1.212 15 W CA 1.790 58.969 57.345 -0.276 0.000 1.271 15 W CB -1.067 27.982 29.460 -0.684 0.000 1.126 15 W HN -0.355 nan 8.180 nan 0.000 0.535 16 V N 0.703 120.510 119.914 -0.179 0.000 2.295 16 V HA -0.354 3.767 4.120 0.001 0.000 0.246 16 V C 2.050 178.035 176.094 -0.182 0.000 1.049 16 V CA 2.324 64.541 62.300 -0.137 0.000 1.024 16 V CB -1.140 30.645 31.823 -0.063 0.000 0.648 16 V HN 0.275 nan 8.190 nan 0.000 0.447 17 N N 0.681 119.225 118.700 -0.259 0.000 2.142 17 N HA -0.119 4.622 4.740 0.001 0.000 0.186 17 N C 1.715 176.965 175.510 -0.432 0.000 1.023 17 N CA 1.656 54.518 53.050 -0.313 0.000 0.852 17 N CB -0.325 37.958 38.487 -0.340 0.000 0.998 17 N HN 0.385 nan 8.380 nan 0.000 0.424 18 A N 0.148 122.553 122.820 -0.692 0.000 1.902 18 A HA -0.075 4.246 4.320 0.001 0.000 0.217 18 A C 2.131 179.462 177.584 -0.421 0.000 1.181 18 A CA 1.240 52.808 52.037 -0.781 0.000 0.623 18 A CB -0.843 17.340 19.000 -1.362 0.000 0.818 18 A HN 0.387 nan 8.150 nan 0.000 0.443 19 L N -0.133 120.914 121.223 -0.294 0.000 2.131 19 L HA -0.031 4.309 4.340 0.001 0.000 0.206 19 L C 2.173 178.961 176.870 -0.137 0.000 1.087 19 L CA 2.011 56.756 54.840 -0.158 0.000 0.767 19 L CB -0.630 41.397 42.059 -0.053 0.000 0.917 19 L HN 0.498 nan 8.230 nan 0.000 0.441 20 E N -0.652 119.465 120.200 -0.137 0.000 2.110 20 E HA -0.276 4.074 4.350 0.001 0.000 0.193 20 E C 2.055 178.585 176.600 -0.117 0.000 0.988 20 E CA 1.168 57.506 56.400 -0.104 0.000 0.804 20 E CB -0.088 29.555 29.700 -0.095 0.000 0.745 20 E HN 0.397 nan 8.360 nan 0.000 0.458 21 K N 0.538 120.841 120.400 -0.162 0.000 2.097 21 K HA -0.083 4.237 4.320 0.001 0.000 0.205 21 K C 1.985 178.507 176.600 -0.129 0.000 1.050 21 K CA 1.060 57.256 56.287 -0.152 0.000 0.938 21 K CB 0.007 32.388 32.500 -0.199 0.000 0.718 21 K HN 0.065 nan 8.250 nan 0.000 0.442 22 A N 0.497 123.231 122.820 -0.143 0.000 2.021 22 A HA 0.115 4.435 4.320 0.001 0.000 0.216 22 A C 0.873 178.396 177.584 -0.101 0.000 1.163 22 A CA 0.503 52.467 52.037 -0.122 0.000 0.676 22 A CB 0.154 19.072 19.000 -0.137 0.000 0.818 22 A HN 0.244 nan 8.150 nan 0.000 0.453 23 L N -0.137 121.031 121.223 -0.092 0.000 2.457 23 L HA 0.269 4.610 4.340 0.001 0.000 0.252 23 L C -2.152 174.703 176.870 -0.025 0.000 1.132 23 L CA -1.569 53.234 54.840 -0.062 0.000 0.938 23 L CB 1.817 43.828 42.059 -0.079 0.000 1.246 23 L HN 0.045 nan 8.230 nan 0.000 0.476 24 P HA -0.191 nan 4.420 nan 0.000 0.218 24 P C 1.150 178.466 177.300 0.027 0.000 1.148 24 P CA 1.331 64.429 63.100 -0.003 0.000 0.822 24 P CB 0.161 31.862 31.700 0.001 0.000 0.784 25 H N -1.062 117.989 119.070 -0.031 0.000 2.556 25 H HA 0.352 4.909 4.556 0.001 0.000 0.268 25 H C 0.299 175.624 175.328 -0.005 0.000 0.996 25 H CA -0.072 55.968 56.048 -0.015 0.000 1.157 25 H CB -0.260 29.496 29.762 -0.010 0.000 1.355 25 H HN 0.003 nan 8.280 nan 0.000 0.597 26 A N 0.363 123.211 122.820 0.048 0.000 2.312 26 A HA 0.587 4.907 4.320 0.001 0.000 0.328 26 A C -0.326 177.263 177.584 0.008 0.000 1.158 26 A CA -0.762 51.298 52.037 0.038 0.000 0.821 26 A CB 0.763 19.780 19.000 0.029 0.000 1.170 26 A HN 0.374 nan 8.150 nan 0.000 0.490 27 R N 1.622 122.142 120.500 0.033 0.000 2.287 27 R HA 0.506 4.847 4.340 0.001 0.000 0.316 27 R C -1.406 174.932 176.300 0.063 0.000 1.050 27 R CA -0.051 56.068 56.100 0.031 0.000 0.983 27 R CB 0.488 30.808 30.300 0.034 0.000 1.140 27 R HN 0.473 nan 8.270 nan 0.000 0.528 28 V N 5.088 125.034 119.914 0.053 0.000 2.532 28 V HA 0.629 4.749 4.120 0.001 0.000 0.295 28 V C 0.117 176.269 176.094 0.097 0.000 1.041 28 V CA -0.626 61.726 62.300 0.087 0.000 0.926 28 V CB 1.482 33.340 31.823 0.057 0.000 0.992 28 V HN 0.756 nan 8.190 nan 0.000 0.457 29 R N 2.246 122.840 120.500 0.156 0.000 2.774 29 R HA 0.621 4.961 4.340 0.001 0.000 0.272 29 R C -0.933 175.522 176.300 0.259 0.000 1.000 29 R CA -0.847 55.351 56.100 0.163 0.000 0.906 29 R CB 2.261 32.642 30.300 0.136 0.000 1.227 29 R HN 0.678 nan 8.270 nan 0.000 0.468 30 E N 2.274 122.623 120.200 0.249 0.000 2.229 30 E HA 0.068 4.419 4.350 0.001 0.000 0.283 30 E C -1.271 175.536 176.600 0.346 0.000 1.030 30 E CA -0.758 55.860 56.400 0.363 0.000 0.836 30 E CB 0.803 30.686 29.700 0.305 0.000 1.068 30 E HN 0.541 nan 8.360 nan 0.000 0.401 31 W N 5.860 127.317 121.300 0.262 0.000 2.261 31 W HA 0.185 4.846 4.660 0.001 0.000 0.323 31 W C -0.517 176.124 176.519 0.203 0.000 1.243 31 W CA -0.078 57.386 57.345 0.197 0.000 1.210 31 W CB 0.543 30.106 29.460 0.170 0.000 1.149 31 W HN 0.428 nan 8.180 nan 0.000 0.562 32 K N 3.633 123.566 120.400 -0.778 0.000 2.532 32 K HA 0.517 4.837 4.320 0.001 0.000 0.265 32 K C -1.379 174.354 176.600 -1.444 0.000 0.948 32 K CA -1.088 54.758 56.287 -0.735 0.000 0.842 32 K CB 1.222 33.576 32.500 -0.242 0.000 1.392 32 K HN 0.176 nan 8.250 nan 0.000 0.436 33 V N 1.897 121.289 119.914 -0.869 0.000 2.583 33 V HA 0.107 4.228 4.120 0.001 0.000 0.302 33 V C 1.375 177.234 176.094 -0.391 0.000 1.033 33 V CA 2.020 64.015 62.300 -0.509 0.000 1.194 33 V CB -0.300 31.458 31.823 -0.109 0.000 0.879 33 V HN 1.172 nan 8.190 nan 0.000 0.482 34 G N 3.928 112.547 108.800 -0.302 0.000 2.316 34 G HA2 -0.178 3.782 3.960 0.001 0.000 0.203 34 G HA3 -0.178 3.782 3.960 0.001 0.000 0.203 34 G C 0.144 174.938 174.900 -0.177 0.000 0.999 34 G CA 0.008 45.002 45.100 -0.176 0.000 0.649 34 G HN 0.705 nan 8.290 nan 0.000 0.489 35 D N 1.594 121.777 120.400 -0.360 0.000 2.383 35 D HA 0.293 4.934 4.640 0.001 0.000 0.245 35 D C 0.652 176.986 176.300 0.058 0.000 1.263 35 D CA -0.135 53.723 54.000 -0.236 0.000 0.936 35 D CB -0.079 40.405 40.800 -0.527 0.000 1.053 35 D HN 0.254 nan 8.370 nan 0.000 0.507 36 N N 2.800 121.537 118.700 0.061 0.000 2.204 36 N HA 0.036 4.776 4.740 0.001 0.000 0.219 36 N C -0.354 175.207 175.510 0.085 0.000 1.151 36 N CA -0.301 52.812 53.050 0.106 0.000 0.867 36 N CB 0.107 38.636 38.487 0.071 0.000 1.043 36 N HN 0.392 nan 8.380 nan 0.000 0.516 37 N N 1.594 120.339 118.700 0.076 0.000 2.444 37 N HA 0.169 4.909 4.740 0.001 0.000 0.255 37 N C -2.308 173.254 175.510 0.087 0.000 1.255 37 N CA -0.751 52.339 53.050 0.067 0.000 0.933 37 N CB 0.322 38.841 38.487 0.054 0.000 1.143 37 N HN -0.000 nan 8.380 nan 0.000 0.453 38 P HA 0.130 nan 4.420 nan 0.000 0.270 38 P C -1.372 175.980 177.300 0.088 0.000 1.216 38 P CA 0.107 63.247 63.100 0.067 0.000 0.788 38 P CB 0.496 32.226 31.700 0.051 0.000 0.883 39 A N 0.876 123.743 122.820 0.078 0.000 2.565 39 A HA 0.321 4.641 4.320 0.001 0.000 0.298 39 A C 0.072 177.684 177.584 0.047 0.000 1.062 39 A CA -0.525 51.570 52.037 0.097 0.000 0.723 39 A CB 0.701 19.782 19.000 0.136 0.000 1.282 39 A HN 0.422 nan 8.150 nan 0.000 0.400 40 D N 0.000 120.429 120.400 0.048 0.000 2.262 40 D HA 0.154 4.794 4.640 0.001 0.000 0.212 40 D C -0.422 175.675 176.300 -0.338 0.000 0.964 40 D CA 1.939 55.858 54.000 -0.134 0.000 0.875 40 D CB 0.212 40.978 40.800 -0.057 0.000 0.996 40 D HN 0.570 nan 8.370 nan 0.000 0.497 41 Y N -0.607 119.776 120.300 0.138 0.000 2.553 41 Y HA 0.574 5.124 4.550 0.001 0.000 0.347 41 Y C -0.464 175.552 175.900 0.193 0.000 1.019 41 Y CA -1.274 56.938 58.100 0.186 0.000 1.032 41 Y CB 2.213 40.797 38.460 0.206 0.000 1.284 41 Y HN -0.224 nan 8.280 nan 0.000 0.466 42 A N 2.258 125.317 122.820 0.397 0.000 2.374 42 A HA 0.814 5.134 4.320 0.001 0.000 0.305 42 A C -2.101 175.689 177.584 0.343 0.000 1.053 42 A CA -0.586 51.623 52.037 0.287 0.000 0.726 42 A CB 0.921 20.010 19.000 0.148 0.000 1.229 42 A HN 0.551 nan 8.150 nan 0.000 0.431 43 L N 2.557 123.951 121.223 0.285 0.000 2.313 43 L HA 0.733 5.073 4.340 0.001 0.000 0.283 43 L C 0.043 176.945 176.870 0.053 0.000 1.013 43 L CA -0.327 54.673 54.840 0.267 0.000 0.816 43 L CB 1.592 43.860 42.059 0.348 0.000 1.236 43 L HN 0.829 nan 8.230 nan 0.000 0.419 44 V N -0.637 119.326 119.914 0.082 0.000 3.188 44 V HA 0.712 4.832 4.120 0.001 0.000 0.305 44 V C -1.867 174.303 176.094 0.126 0.000 1.232 44 V CA -0.753 61.554 62.300 0.012 0.000 1.043 44 V CB 2.603 34.420 31.823 -0.010 0.000 1.068 44 V HN 0.865 nan 8.190 nan 0.000 0.439 45 W N 2.509 123.696 121.300 -0.189 0.000 3.615 45 W HA 0.392 5.053 4.660 0.001 0.000 0.319 45 W C -0.513 175.881 176.519 -0.209 0.000 1.172 45 W CA -0.226 56.957 57.345 -0.270 0.000 1.240 45 W CB 1.881 30.994 29.460 -0.578 0.000 1.313 45 W HN 1.030 nan 8.180 nan 0.000 0.487 46 Q N 2.814 122.177 119.800 -0.728 0.000 2.435 46 Q HA -0.212 4.128 4.340 0.001 0.000 0.312 46 Q C -2.206 173.672 176.000 -0.204 0.000 1.333 46 Q CA 0.563 56.092 55.803 -0.457 0.000 0.883 46 Q CB -0.982 27.537 28.738 -0.366 0.000 1.170 46 Q HN 0.122 nan 8.270 nan 0.000 0.443 47 P HA 0.209 nan 4.420 nan 0.000 0.275 47 P C -2.427 174.592 177.300 -0.468 0.000 1.228 47 P CA -1.128 61.709 63.100 -0.439 0.000 0.786 47 P CB 0.517 31.988 31.700 -0.382 0.000 0.927 48 P HA 0.095 nan 4.420 nan 0.000 0.279 48 P C 1.255 178.311 177.300 -0.407 0.000 1.239 48 P CA -0.336 62.513 63.100 -0.418 0.000 0.789 48 P CB 0.519 32.012 31.700 -0.345 0.000 0.933 49 V N 1.981 121.701 119.914 -0.323 0.000 2.278 49 V HA -0.286 3.835 4.120 0.001 0.000 0.251 49 V C 1.359 177.307 176.094 -0.244 0.000 1.062 49 V CA 1.895 64.017 62.300 -0.297 0.000 1.038 49 V CB -1.479 30.111 31.823 -0.388 0.000 0.646 49 V HN 0.707 nan 8.190 nan 0.000 0.447 53 A N 1.122 123.879 122.820 -0.106 0.000 2.553 53 A HA 0.390 4.710 4.320 0.001 0.000 0.258 53 A C 1.543 179.113 177.584 -0.024 0.000 1.069 53 A CA 1.380 53.382 52.037 -0.058 0.000 0.767 53 A CB -0.492 18.474 19.000 -0.057 0.000 0.997 53 A HN 0.944 nan 8.150 nan 0.000 0.512 54 G N 2.445 111.234 108.800 -0.018 0.000 2.184 54 G HA2 -0.271 3.689 3.960 0.001 0.000 0.264 54 G HA3 -0.271 3.689 3.960 0.001 0.000 0.264 54 G C 0.458 175.358 174.900 -0.001 0.000 0.975 54 G CA 0.642 45.739 45.100 -0.005 0.000 0.642 54 G HN 0.936 nan 8.290 nan 0.000 0.536 55 R N 0.174 120.671 120.500 -0.006 0.000 2.490 55 R HA 0.509 4.849 4.340 0.001 0.000 0.278 55 R C 0.385 176.681 176.300 -0.007 0.000 1.069 55 R CA -0.405 55.696 56.100 0.002 0.000 1.080 55 R CB 0.536 30.837 30.300 0.002 0.000 1.030 55 R HN 0.252 nan 8.270 nan 0.000 0.491 56 R N 3.100 123.597 120.500 -0.005 0.000 2.198 56 R HA 0.341 4.682 4.340 0.001 0.000 0.339 56 R C -0.642 175.640 176.300 -0.030 0.000 1.020 56 R CA -0.298 55.792 56.100 -0.016 0.000 0.864 56 R CB 0.610 30.902 30.300 -0.014 0.000 1.105 56 R HN 0.301 nan 8.270 nan 0.000 0.463 57 L N 2.211 123.408 121.223 -0.043 0.000 2.370 57 L HA 0.394 4.735 4.340 0.001 0.000 0.266 57 L C 1.020 177.818 176.870 -0.119 0.000 1.002 57 L CA -0.799 53.994 54.840 -0.078 0.000 0.818 57 L CB 2.341 44.384 42.059 -0.027 0.000 1.325 57 L HN 0.479 nan 8.230 nan 0.000 0.418 58 K N 1.389 121.620 120.400 -0.281 0.000 2.288 58 K HA 0.283 4.603 4.320 0.001 0.000 0.201 58 K C 0.154 176.716 176.600 -0.064 0.000 1.048 58 K CA 0.677 56.798 56.287 -0.277 0.000 0.956 58 K CB 0.330 32.455 32.500 -0.625 0.000 0.746 58 K HN 0.666 nan 8.250 nan 0.000 0.461 59 A N 0.069 122.893 122.820 0.007 0.000 2.581 59 A HA 0.408 4.728 4.320 0.001 0.000 0.294 59 A C -1.580 176.165 177.584 0.268 0.000 1.035 59 A CA -0.811 51.364 52.037 0.230 0.000 0.684 59 A CB 1.197 20.419 19.000 0.369 0.000 1.282 59 A HN -0.117 nan 8.150 nan 0.000 0.417 60 V N 1.252 121.273 119.914 0.179 0.000 2.495 60 V HA 0.619 4.739 4.120 0.001 0.000 0.298 60 V C -1.137 175.039 176.094 0.137 0.000 1.031 60 V CA -0.257 62.162 62.300 0.197 0.000 0.871 60 V CB 1.325 33.210 31.823 0.103 0.000 0.988 60 V HN 0.688 nan 8.190 nan 0.000 0.432 61 F N 3.396 123.516 119.950 0.283 0.000 2.388 61 F HA 0.513 5.040 4.527 0.001 0.000 0.358 61 F C 0.231 176.185 175.800 0.257 0.000 1.122 61 F CA -0.714 57.474 58.000 0.314 0.000 1.056 61 F CB 1.758 40.920 39.000 0.270 0.000 1.155 61 F HN 0.190 nan 8.300 nan 0.000 0.461 62 V N 5.252 125.394 119.914 0.380 0.000 2.530 62 V HA 0.076 4.197 4.120 0.001 0.000 0.282 62 V C 0.712 177.057 176.094 0.418 0.000 1.048 62 V CA -0.518 61.984 62.300 0.336 0.000 0.997 62 V CB 1.351 33.329 31.823 0.259 0.000 0.987 62 V HN 0.616 nan 8.190 nan 0.000 0.477 63 L N 5.420 126.905 121.223 0.438 0.000 2.919 63 L HA 0.481 4.822 4.340 0.001 0.000 0.242 63 L C 0.899 177.893 176.870 0.207 0.000 1.366 63 L CA 0.299 55.337 54.840 0.331 0.000 1.212 63 L CB -0.855 41.335 42.059 0.218 0.000 1.604 63 L HN 0.906 nan 8.230 nan 0.000 0.433 64 G N -1.637 107.341 108.800 0.298 0.000 2.428 64 G HA2 0.438 4.398 3.960 0.001 0.000 0.304 64 G HA3 0.438 4.398 3.960 0.001 0.000 0.304 64 G C -0.064 174.996 174.900 0.267 0.000 1.303 64 G CA 0.043 45.256 45.100 0.188 0.000 0.825 64 G HN -0.080 nan 8.290 nan 0.000 0.484 65 A N -0.974 121.981 122.820 0.225 0.000 1.943 65 A HA 0.577 4.897 4.320 0.001 0.000 0.213 65 A C 1.597 179.313 177.584 0.220 0.000 1.181 65 A CA 1.662 53.811 52.037 0.187 0.000 0.653 65 A CB -0.604 18.477 19.000 0.135 0.000 0.833 65 A HN 1.835 nan 8.150 nan 0.000 0.451 66 G N -0.186 108.789 108.800 0.292 0.000 2.370 66 G HA2 0.430 4.391 3.960 0.001 0.000 0.272 66 G HA3 0.430 4.391 3.960 0.001 0.000 0.272 66 G C 0.403 175.407 174.900 0.175 0.000 1.208 66 G CA 0.456 45.696 45.100 0.234 0.000 0.856 66 G HN 0.898 nan 8.290 nan 0.000 0.500 67 V N 0.154 120.118 119.914 0.084 0.000 3.276 67 V HA 0.154 4.274 4.120 0.001 0.000 0.319 67 V C 1.318 177.379 176.094 -0.055 0.000 1.427 67 V CA 0.555 62.859 62.300 0.007 0.000 1.102 67 V CB 0.274 32.118 31.823 0.036 0.000 1.020 67 V HN 0.664 nan 8.190 nan 0.000 0.456 68 D N 2.402 122.771 120.400 -0.052 0.000 2.178 68 D HA -0.161 4.480 4.640 0.001 0.000 0.201 68 D C 1.889 178.111 176.300 -0.130 0.000 0.980 68 D CA 1.689 55.647 54.000 -0.070 0.000 0.842 68 D CB 0.051 40.819 40.800 -0.055 0.000 0.948 68 D HN 0.552 nan 8.370 nan 0.000 0.472 69 A N 1.212 123.898 122.820 -0.225 0.000 1.902 69 A HA -0.061 4.259 4.320 0.001 0.000 0.217 69 A C 2.433 179.876 177.584 -0.236 0.000 1.181 69 A CA 1.091 52.959 52.037 -0.283 0.000 0.623 69 A CB -0.809 17.885 19.000 -0.510 0.000 0.818 69 A HN 0.317 nan 8.150 nan 0.000 0.443 70 I N -0.584 119.847 120.570 -0.230 0.000 2.333 70 I HA -0.135 4.035 4.170 0.001 0.000 0.246 70 I C 2.083 178.132 176.117 -0.113 0.000 1.106 70 I CA 0.960 62.157 61.300 -0.171 0.000 1.411 70 I CB -0.041 37.870 38.000 -0.149 0.000 1.082 70 I HN 0.294 nan 8.210 nan 0.000 0.420 71 L N 0.423 121.591 121.223 -0.092 0.000 2.201 71 L HA -0.160 4.180 4.340 0.001 0.000 0.212 71 L C 2.737 179.573 176.870 -0.057 0.000 1.105 71 L CA 1.350 56.153 54.840 -0.063 0.000 0.775 71 L CB -0.663 41.370 42.059 -0.044 0.000 0.913 71 L HN 0.393 nan 8.230 nan 0.000 0.440 72 S N -0.201 115.458 115.700 -0.067 0.000 2.357 72 S HA -0.157 4.313 4.470 0.001 0.000 0.221 72 S C 1.940 176.517 174.600 -0.039 0.000 1.031 72 S CA 0.592 58.760 58.200 -0.055 0.000 0.982 72 S CB -0.195 62.966 63.200 -0.065 0.000 0.853 72 S HN 0.337 nan 8.310 nan 0.000 0.458 73 K N 0.824 121.196 120.400 -0.046 0.000 2.026 73 K HA 0.017 4.337 4.320 0.001 0.000 0.208 73 K C 2.157 178.771 176.600 0.023 0.000 1.048 73 K CA 1.272 57.559 56.287 -0.001 0.000 0.929 73 K CB -0.581 31.879 32.500 -0.066 0.000 0.713 73 K HN 0.301 nan 8.250 nan 0.000 0.439 74 L N 2.186 123.393 121.223 -0.025 0.000 2.081 74 L HA -0.216 4.124 4.340 0.001 0.000 0.212 74 L C 1.752 178.613 176.870 -0.014 0.000 1.080 74 L CA 1.780 56.607 54.840 -0.022 0.000 0.754 74 L CB -0.623 41.409 42.059 -0.045 0.000 0.893 74 L HN 0.227 nan 8.230 nan 0.000 0.433 75 N N -0.541 118.144 118.700 -0.025 0.000 2.333 75 N HA -0.017 4.724 4.740 0.001 0.000 0.178 75 N C 1.643 177.119 175.510 -0.057 0.000 1.018 75 N CA 1.014 54.042 53.050 -0.037 0.000 0.882 75 N CB 0.209 38.673 38.487 -0.039 0.000 0.984 75 N HN 0.494 nan 8.380 nan 0.000 0.434 76 A N -0.477 122.309 122.820 -0.057 0.000 2.119 76 A HA -0.008 4.313 4.320 0.001 0.000 0.216 76 A C 0.204 177.568 177.584 -0.367 0.000 1.152 76 A CA 0.733 52.672 52.037 -0.163 0.000 0.708 76 A CB -0.097 18.839 19.000 -0.107 0.000 0.805 76 A HN 0.369 nan 8.150 nan 0.000 0.460 77 H N -1.449 117.590 119.070 -0.051 0.000 2.538 77 H HA 0.179 4.735 4.556 0.001 0.000 0.239 77 H C -2.331 172.966 175.328 -0.051 0.000 1.401 77 H CA -1.290 54.728 56.048 -0.049 0.000 1.499 77 H CB 0.787 30.515 29.762 -0.057 0.000 1.624 77 H HN 0.193 nan 8.280 nan 0.000 0.524 78 P HA -0.188 nan 4.420 nan 0.000 0.223 78 P C 0.895 178.198 177.300 0.005 0.000 1.144 78 P CA 0.983 64.084 63.100 0.000 0.000 0.783 78 P CB 0.404 32.093 31.700 -0.018 0.000 0.771 82 D N 2.222 122.603 120.400 -0.032 0.000 2.210 82 D HA 0.496 5.136 4.640 0.001 0.000 0.249 82 D C 0.693 176.973 176.300 -0.033 0.000 1.062 82 D CA 0.429 54.412 54.000 -0.029 0.000 0.891 82 D CB 2.229 43.015 40.800 -0.023 0.000 1.186 82 D HN 0.757 nan 8.370 nan 0.000 0.432 83 A N 1.901 124.700 122.820 -0.034 0.000 2.084 83 A HA -0.205 4.116 4.320 0.001 0.000 0.221 83 A C 1.941 179.501 177.584 -0.040 0.000 1.161 83 A CA 1.989 54.002 52.037 -0.040 0.000 0.653 83 A CB -0.388 18.590 19.000 -0.037 0.000 0.802 83 A HN 0.544 nan 8.150 nan 0.000 0.457 84 S N -0.645 115.036 115.700 -0.032 0.000 2.522 84 S HA 0.165 4.635 4.470 0.001 0.000 0.227 84 S C 0.627 175.212 174.600 -0.025 0.000 0.986 84 S CA 0.014 58.198 58.200 -0.027 0.000 0.929 84 S CB -0.506 62.682 63.200 -0.020 0.000 0.769 84 S HN 0.441 nan 8.310 nan 0.000 0.529 85 I N 4.164 124.716 120.570 -0.029 0.000 2.347 85 I HA 0.274 4.445 4.170 0.001 0.000 0.294 85 I C -2.387 173.709 176.117 -0.036 0.000 1.090 85 I CA -2.350 58.938 61.300 -0.020 0.000 1.314 85 I CB 0.454 38.443 38.000 -0.019 0.000 1.423 85 I HN 0.045 nan 8.210 nan 0.000 0.503 86 P HA 0.158 nan 4.420 nan 0.000 0.271 86 P C -0.834 176.376 177.300 -0.149 0.000 1.218 86 P CA -0.398 62.627 63.100 -0.125 0.000 0.780 86 P CB 1.102 32.745 31.700 -0.094 0.000 0.901 87 L N 3.340 124.366 121.223 -0.327 0.000 2.341 87 L HA 0.568 4.908 4.340 0.001 0.000 0.278 87 L C -1.082 175.520 176.870 -0.447 0.000 1.005 87 L CA -0.401 54.303 54.840 -0.226 0.000 0.818 87 L CB 0.597 42.575 42.059 -0.136 0.000 1.259 87 L HN 0.197 nan 8.230 nan 0.000 0.418 88 F N 3.573 123.413 119.950 -0.184 0.000 2.594 88 F HA 0.772 5.300 4.527 0.001 0.000 0.335 88 F C 0.236 176.079 175.800 0.072 0.000 1.058 88 F CA -0.709 57.237 58.000 -0.090 0.000 0.981 88 F CB 1.592 40.439 39.000 -0.255 0.000 1.289 88 F HN 0.479 nan 8.300 nan 0.000 0.490 89 R N 0.223 120.923 120.500 0.333 0.000 2.846 89 R HA 0.713 5.054 4.340 0.001 0.000 0.263 89 R C -2.157 174.239 176.300 0.158 0.000 1.080 89 R CA -1.010 55.243 56.100 0.255 0.000 0.961 89 R CB 1.216 31.615 30.300 0.165 0.000 1.231 89 R HN 0.621 nan 8.270 nan 0.000 0.465 90 L N 1.536 122.838 121.223 0.132 0.000 2.265 90 L HA 0.381 4.722 4.340 0.001 0.000 0.288 90 L C -0.303 176.548 176.870 -0.030 0.000 1.058 90 L CA -0.321 54.523 54.840 0.006 0.000 0.809 90 L CB 1.335 43.467 42.059 0.122 0.000 1.179 90 L HN 0.612 nan 8.230 nan 0.000 0.429 91 E N 3.541 123.653 120.200 -0.147 0.000 2.073 91 E HA 0.140 4.490 4.350 0.001 0.000 0.269 91 E C -0.376 176.201 176.600 -0.037 0.000 0.917 91 E CA -0.290 56.070 56.400 -0.066 0.000 0.757 91 E CB 1.237 30.892 29.700 -0.076 0.000 1.111 91 E HN 0.619 nan 8.360 nan 0.000 0.410 92 D N 1.948 122.353 120.400 0.008 0.000 4.566 92 D HA -0.312 4.329 4.640 0.001 0.000 0.168 92 D C 0.250 176.567 176.300 0.028 0.000 0.658 92 D CA 3.397 57.410 54.000 0.021 0.000 1.285 92 D CB -1.181 39.629 40.800 0.016 0.000 0.770 92 D HN 0.741 nan 8.370 nan 0.000 0.517 93 T N -1.599 112.972 114.554 0.028 0.000 3.996 93 T HA 0.266 4.616 4.350 0.001 0.000 0.348 93 T C 1.471 176.197 174.700 0.044 0.000 0.757 93 T CA 1.894 64.023 62.100 0.048 0.000 1.898 93 T CB -2.451 66.461 68.868 0.074 0.000 1.861 93 T HN 2.164 nan 8.240 nan 0.000 0.821 97 L N 1.806 123.050 121.223 0.035 0.000 2.042 97 L HA 0.269 4.609 4.340 0.001 0.000 0.210 97 L C 1.563 178.466 176.870 0.054 0.000 1.076 97 L CA 1.793 56.657 54.840 0.041 0.000 0.749 97 L CB -0.786 41.293 42.059 0.033 0.000 0.893 97 L HN 0.440 nan 8.230 nan 0.000 0.432 101 E N 0.806 121.058 120.200 0.086 0.000 2.058 101 E HA -0.212 4.139 4.350 0.001 0.000 0.194 101 E C 1.434 178.071 176.600 0.063 0.000 0.997 101 E CA 1.659 58.099 56.400 0.066 0.000 0.801 101 E CB -0.061 29.672 29.700 0.056 0.000 0.746 101 E HN 0.278 nan 8.360 nan 0.000 0.450 102 Y N 0.579 120.861 120.300 -0.029 0.000 2.145 102 Y HA -0.260 4.291 4.550 0.001 0.000 0.286 102 Y C 2.325 178.166 175.900 -0.098 0.000 1.145 102 Y CA 1.343 59.407 58.100 -0.061 0.000 1.148 102 Y CB -0.044 38.393 38.460 -0.039 0.000 0.981 102 Y HN 0.048 nan 8.280 nan 0.000 0.507 103 A N -0.933 121.997 122.820 0.183 0.000 1.872 103 A HA -0.135 4.186 4.320 0.001 0.000 0.214 103 A C 2.252 179.820 177.584 -0.027 0.000 1.187 103 A CA 1.685 53.765 52.037 0.072 0.000 0.614 103 A CB -1.241 17.791 19.000 0.053 0.000 0.826 103 A HN 0.314 nan 8.150 nan 0.000 0.442 104 V N -0.193 119.708 119.914 -0.022 0.000 2.287 104 V HA -0.236 3.885 4.120 0.001 0.000 0.248 104 V C 2.867 178.846 176.094 -0.191 0.000 1.053 104 V CA 2.409 64.646 62.300 -0.105 0.000 1.027 104 V CB -0.772 31.040 31.823 -0.020 0.000 0.646 104 V HN 0.684 nan 8.190 nan 0.000 0.447 105 S N -0.833 114.783 115.700 -0.139 0.000 2.356 105 S HA -0.304 4.166 4.470 0.001 0.000 0.223 105 S C 2.049 176.508 174.600 -0.235 0.000 1.032 105 S CA 2.250 60.348 58.200 -0.169 0.000 1.005 105 S CB -0.221 62.884 63.200 -0.159 0.000 0.867 105 S HN 0.592 nan 8.310 nan 0.000 0.449 106 Q N 0.487 120.106 119.800 -0.301 0.000 2.137 106 Q HA 0.098 4.438 4.340 0.001 0.000 0.198 106 Q C 1.987 177.666 176.000 -0.535 0.000 0.960 106 Q CA 1.435 56.909 55.803 -0.548 0.000 0.847 106 Q CB -0.550 27.804 28.738 -0.640 0.000 0.915 106 Q HN 0.427 nan 8.270 nan 0.000 0.448 107 V N 0.369 120.107 119.914 -0.294 0.000 2.295 107 V HA -0.256 3.864 4.120 0.001 0.000 0.246 107 V C 2.176 178.163 176.094 -0.178 0.000 1.049 107 V CA 1.711 63.910 62.300 -0.168 0.000 1.024 107 V CB -0.508 31.149 31.823 -0.277 0.000 0.648 107 V HN 0.377 nan 8.190 nan 0.000 0.447 108 L N -0.768 120.300 121.223 -0.258 0.000 2.141 108 L HA -0.189 4.151 4.340 0.001 0.000 0.209 108 L C 2.485 179.201 176.870 -0.258 0.000 1.094 108 L CA 1.787 56.500 54.840 -0.211 0.000 0.763 108 L CB -0.760 41.097 42.059 -0.337 0.000 0.908 108 L HN 0.473 nan 8.230 nan 0.000 0.437 109 H N -0.704 118.139 119.070 -0.377 0.000 2.321 109 H HA -0.223 4.334 4.556 0.001 0.000 0.300 109 H C 2.021 177.180 175.328 -0.282 0.000 1.087 109 H CA 2.098 57.895 56.048 -0.419 0.000 1.319 109 H CB 0.036 29.606 29.762 -0.320 0.000 1.379 109 H HN 0.213 nan 8.280 nan 0.000 0.501 110 W N -0.084 121.186 121.300 -0.050 0.000 2.381 110 W HA -0.167 4.494 4.660 0.001 0.000 0.301 110 W C 2.330 178.795 176.519 -0.091 0.000 1.205 110 W CA 0.801 58.089 57.345 -0.095 0.000 1.285 110 W CB -1.442 27.763 29.460 -0.425 0.000 1.133 110 W HN 0.254 nan 8.180 nan 0.000 0.521 111 F N 1.790 121.604 119.950 -0.226 0.000 2.161 111 F HA -0.176 4.351 4.527 0.001 0.000 0.300 111 F C 2.094 177.688 175.800 -0.344 0.000 1.089 111 F CA 1.661 59.231 58.000 -0.718 0.000 1.282 111 F CB -0.197 38.355 39.000 -0.747 0.000 1.010 111 F HN -0.326 nan 8.300 nan 0.000 0.485 112 R N 0.888 121.101 120.500 -0.479 0.000 2.310 112 R HA 0.139 4.479 4.340 0.001 0.000 0.202 112 R C 0.270 176.346 176.300 -0.374 0.000 0.933 112 R CA 0.209 55.954 56.100 -0.592 0.000 1.054 112 R CB -0.581 29.226 30.300 -0.821 0.000 0.985 112 R HN 0.393 nan 8.270 nan 0.000 0.489 113 R N -0.385 119.965 120.500 -0.251 0.000 3.651 113 R HA -0.162 4.178 4.340 0.001 0.000 0.292 113 R C 0.133 176.426 176.300 -0.012 0.000 1.161 113 R CA 0.519 56.551 56.100 -0.114 0.000 0.787 113 R CB -2.201 27.900 30.300 -0.330 0.000 1.249 113 R HN 0.081 nan 8.270 nan 0.000 0.476 114 F N 1.355 121.184 119.950 -0.202 0.000 2.293 114 F HA -0.145 4.383 4.527 0.001 0.000 0.300 114 F C 2.540 178.247 175.800 -0.155 0.000 1.086 114 F CA 1.590 59.429 58.000 -0.268 0.000 1.375 114 F CB -0.499 38.039 39.000 -0.770 0.000 1.045 114 F HN 0.245 nan 8.300 nan 0.000 0.516 115 D N -0.224 120.256 120.400 0.133 0.000 2.117 115 D HA -0.183 4.457 4.640 0.001 0.000 0.198 115 D C 1.432 177.837 176.300 0.174 0.000 0.982 115 D CA 1.398 55.580 54.000 0.302 0.000 0.828 115 D CB -0.835 40.267 40.800 0.503 0.000 0.967 115 D HN 0.147 nan 8.370 nan 0.000 0.464 116 D N -0.146 120.292 120.400 0.063 0.000 2.117 116 D HA -0.139 4.501 4.640 0.001 0.000 0.198 116 D C 1.968 178.214 176.300 -0.091 0.000 0.982 116 D CA 0.836 54.793 54.000 -0.072 0.000 0.828 116 D CB -0.538 40.113 40.800 -0.248 0.000 0.967 116 D HN 0.302 nan 8.370 nan 0.000 0.464 117 Y N 1.088 121.412 120.300 0.040 0.000 2.352 117 Y HA -0.103 4.447 4.550 0.001 0.000 0.292 117 Y C 2.525 178.413 175.900 -0.019 0.000 1.136 117 Y CA 0.783 58.870 58.100 -0.022 0.000 1.227 117 Y CB -0.469 37.957 38.460 -0.056 0.000 0.991 117 Y HN 0.125 nan 8.280 nan 0.000 0.545 118 Q N -0.172 119.722 119.800 0.156 0.000 2.163 118 Q HA -0.019 4.321 4.340 0.001 0.000 0.198 118 Q C 2.261 178.317 176.000 0.094 0.000 0.954 118 Q CA 1.079 56.947 55.803 0.110 0.000 0.851 118 Q CB -0.382 28.430 28.738 0.124 0.000 0.928 118 Q HN 0.242 nan 8.270 nan 0.000 0.459 119 A N 1.623 124.499 122.820 0.094 0.000 1.908 119 A HA -0.133 4.188 4.320 0.001 0.000 0.218 119 A C 2.151 179.771 177.584 0.059 0.000 1.181 119 A CA 1.418 53.497 52.037 0.071 0.000 0.627 119 A CB -0.810 18.227 19.000 0.062 0.000 0.818 119 A HN 0.454 nan 8.150 nan 0.000 0.445 120 L N -0.526 120.734 121.223 0.063 0.000 2.083 120 L HA -0.194 4.146 4.340 0.001 0.000 0.209 120 L C 2.655 179.566 176.870 0.067 0.000 1.083 120 L CA 1.838 56.717 54.840 0.065 0.000 0.752 120 L CB -0.393 41.715 42.059 0.082 0.000 0.899 120 L HN 0.525 nan 8.230 nan 0.000 0.433 121 K N 0.370 120.809 120.400 0.066 0.000 2.057 121 K HA -0.176 4.145 4.320 0.001 0.000 0.207 121 K C 1.600 178.232 176.600 0.053 0.000 1.049 121 K CA 1.508 57.827 56.287 0.054 0.000 0.931 121 K CB -0.025 32.498 32.500 0.038 0.000 0.714 121 K HN 0.297 nan 8.250 nan 0.000 0.440 122 N N 1.189 119.920 118.700 0.052 0.000 2.520 122 N HA -0.100 4.640 4.740 0.001 0.000 0.185 122 N C 0.851 176.386 175.510 0.042 0.000 1.068 122 N CA 0.871 53.948 53.050 0.045 0.000 0.911 122 N CB 0.195 38.709 38.487 0.045 0.000 0.961 122 N HN 0.448 nan 8.380 nan 0.000 0.446 123 Q N -0.515 119.313 119.800 0.047 0.000 2.247 123 Q HA 0.391 4.732 4.340 0.001 0.000 0.211 123 Q C 0.043 176.075 176.000 0.054 0.000 0.861 123 Q CA 0.059 55.889 55.803 0.045 0.000 0.949 123 Q CB 0.646 29.410 28.738 0.044 0.000 1.115 123 Q HN 0.251 nan 8.270 nan 0.000 0.507 124 A N 1.132 123.990 122.820 0.063 0.000 2.846 124 A HA -0.174 4.146 4.320 0.001 0.000 0.287 124 A C -0.431 177.213 177.584 0.100 0.000 1.469 124 A CA 0.389 52.473 52.037 0.077 0.000 0.757 124 A CB -1.791 17.246 19.000 0.061 0.000 1.033 124 A HN 0.293 nan 8.150 nan 0.000 0.516 125 L N 0.080 121.368 121.223 0.108 0.000 2.319 125 L HA 0.640 4.980 4.340 0.001 0.000 0.281 125 L C -0.125 176.852 176.870 0.178 0.000 1.005 125 L CA -0.917 54.003 54.840 0.132 0.000 0.828 125 L CB 1.030 43.144 42.059 0.092 0.000 1.227 125 L HN 0.472 nan 8.230 nan 0.000 0.415 126 W N 7.591 128.910 121.300 0.030 0.000 2.416 126 W HA 0.361 5.021 4.660 0.001 0.000 0.318 126 W C -0.865 175.680 176.519 0.043 0.000 1.150 126 W CA -0.604 56.758 57.345 0.028 0.000 1.392 126 W CB 0.730 30.195 29.460 0.008 0.000 1.311 126 W HN 0.719 nan 8.180 nan 0.000 0.436 127 K N 8.188 128.520 120.400 -0.114 0.000 2.716 127 K HA 0.299 4.620 4.320 0.001 0.000 0.249 127 K C -2.688 173.907 176.600 -0.009 0.000 1.004 127 K CA -1.360 54.925 56.287 -0.004 0.000 0.968 127 K CB 1.542 34.078 32.500 0.059 0.000 1.214 127 K HN 0.055 nan 8.250 nan 0.000 0.476 128 P HA 0.090 nan 4.420 nan 0.000 0.267 128 P C -0.898 176.444 177.300 0.071 0.000 1.205 128 P CA -0.028 63.088 63.100 0.026 0.000 0.765 128 P CB 0.584 32.279 31.700 -0.008 0.000 0.828 129 L N 5.332 126.619 121.223 0.108 0.000 2.334 129 L HA 0.522 4.862 4.340 0.001 0.000 0.272 129 L C -1.815 174.993 176.870 -0.102 0.000 1.020 129 L CA -2.293 52.509 54.840 -0.063 0.000 0.812 129 L CB 0.631 42.535 42.059 -0.259 0.000 1.264 129 L HN 0.250 nan 8.230 nan 0.000 0.439 130 P HA 0.106 nan 4.420 nan 0.000 0.269 130 P C -0.962 176.154 177.300 -0.306 0.000 1.209 130 P CA -0.267 62.737 63.100 -0.160 0.000 0.776 130 P CB 0.415 32.042 31.700 -0.121 0.000 0.876 131 E N 0.836 120.887 120.200 -0.249 0.000 2.349 131 E HA 0.197 4.547 4.350 0.001 0.000 0.265 131 E C -0.539 175.872 176.600 -0.315 0.000 1.064 131 E CA -0.366 55.827 56.400 -0.344 0.000 0.886 131 E CB 0.322 29.899 29.700 -0.206 0.000 1.036 131 E HN 0.360 nan 8.360 nan 0.000 0.413 132 Y N 0.547 120.725 120.300 -0.204 0.000 2.316 132 Y HA 0.142 4.693 4.550 0.001 0.000 0.324 132 Y C 1.115 177.054 175.900 0.064 0.000 1.267 132 Y CA -0.852 57.234 58.100 -0.023 0.000 1.311 132 Y CB 0.935 39.441 38.460 0.077 0.000 1.267 132 Y HN 0.422 nan 8.280 nan 0.000 0.516 133 T N -1.737 113.051 114.554 0.390 0.000 2.918 133 T HA 0.384 4.734 4.350 0.001 0.000 0.283 133 T C 1.026 176.021 174.700 0.491 0.000 1.001 133 T CA -0.817 61.486 62.100 0.339 0.000 1.041 133 T CB 1.218 70.222 68.868 0.226 0.000 1.028 133 T HN 0.684 nan 8.240 nan 0.000 0.511 134 R N 0.185 120.902 120.500 0.362 0.000 2.115 134 R HA -0.065 4.276 4.340 0.001 0.000 0.230 134 R C 2.148 178.604 176.300 0.260 0.000 1.111 134 R CA 1.450 57.691 56.100 0.235 0.000 0.976 134 R CB -0.189 30.086 30.300 -0.042 0.000 0.870 134 R HN 0.718 nan 8.270 nan 0.000 0.445 135 E N 0.406 120.726 120.200 0.201 0.000 2.150 135 E HA -0.194 4.157 4.350 0.001 0.000 0.193 135 E C 1.410 178.111 176.600 0.169 0.000 0.985 135 E CA 1.413 57.907 56.400 0.156 0.000 0.814 135 E CB 0.005 29.772 29.700 0.111 0.000 0.752 135 E HN 0.540 nan 8.360 nan 0.000 0.466 136 E N -0.801 119.532 120.200 0.221 0.000 2.489 136 E HA -0.039 4.311 4.350 0.001 0.000 0.193 136 E C 0.074 176.794 176.600 0.200 0.000 1.057 136 E CA 0.015 56.520 56.400 0.174 0.000 0.866 136 E CB 0.010 29.817 29.700 0.179 0.000 0.916 136 E HN 0.159 nan 8.360 nan 0.000 0.500 137 F N 2.163 122.199 119.950 0.142 0.000 2.739 137 F HA 0.311 4.838 4.527 0.001 0.000 0.345 137 F C -0.431 175.425 175.800 0.093 0.000 1.373 137 F CA -0.661 57.422 58.000 0.137 0.000 1.160 137 F CB 0.683 39.890 39.000 0.344 0.000 1.137 137 F HN -0.168 nan 8.300 nan 0.000 0.524 138 S N 0.564 116.298 115.700 0.057 0.000 2.568 138 S HA 0.309 4.779 4.470 0.001 0.000 0.282 138 S C -0.086 174.457 174.600 -0.094 0.000 1.338 138 S CA -0.449 57.761 58.200 0.017 0.000 1.045 138 S CB 1.492 64.659 63.200 -0.056 0.000 0.873 138 S HN 0.076 nan 8.310 nan 0.000 0.516 139 V N 2.020 121.913 119.914 -0.035 0.000 2.384 139 V HA 0.631 4.751 4.120 0.001 0.000 0.287 139 V C 0.627 176.690 176.094 -0.052 0.000 1.020 139 V CA -0.528 61.732 62.300 -0.066 0.000 0.850 139 V CB 1.426 33.232 31.823 -0.027 0.000 0.987 139 V HN 0.987 nan 8.190 nan 0.000 0.436 140 G N 5.497 114.224 108.800 -0.121 0.000 2.468 140 G HA2 0.707 4.667 3.960 0.001 0.000 0.315 140 G HA3 0.707 4.667 3.960 0.001 0.000 0.315 140 G C -0.636 174.411 174.900 0.245 0.000 1.203 140 G CA -0.353 44.672 45.100 -0.125 0.000 0.962 140 G HN 0.573 nan 8.290 nan 0.000 0.476 144 A N 1.175 123.998 122.820 0.004 0.000 3.260 144 A HA 0.763 5.083 4.320 0.001 0.000 0.268 144 A C 1.160 178.910 177.584 0.277 0.000 1.491 144 A CA 0.526 52.663 52.037 0.166 0.000 1.181 144 A CB -0.151 18.758 19.000 -0.152 0.000 1.137 144 A HN 1.174 nan 8.150 nan 0.000 0.642 145 G N -0.773 108.152 108.800 0.208 0.000 3.019 145 G HA2 0.381 4.342 3.960 0.001 0.000 0.152 145 G HA3 0.381 4.342 3.960 0.001 0.000 0.152 145 G C 1.051 176.058 174.900 0.178 0.000 1.320 145 G CA 0.389 45.602 45.100 0.190 0.000 1.013 145 G HN 0.153 nan 8.290 nan 0.000 0.593 146 V N 0.539 120.521 119.914 0.114 0.000 2.255 146 V HA -0.161 3.959 4.120 0.001 0.000 0.247 146 V C 2.917 179.043 176.094 0.054 0.000 1.051 146 V CA 1.801 64.144 62.300 0.072 0.000 1.018 146 V CB -0.823 31.035 31.823 0.058 0.000 0.641 146 V HN 0.426 nan 8.190 nan 0.000 0.445 147 L N 0.120 121.380 121.223 0.061 0.000 2.072 147 L HA 0.014 4.354 4.340 0.001 0.000 0.205 147 L C 2.685 179.591 176.870 0.060 0.000 1.079 147 L CA 1.518 56.387 54.840 0.049 0.000 0.752 147 L CB -1.202 40.883 42.059 0.044 0.000 0.906 147 L HN 0.480 nan 8.230 nan 0.000 0.436 148 G N -0.096 108.764 108.800 0.100 0.000 2.418 148 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 148 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 148 G C 1.791 176.792 174.900 0.169 0.000 1.158 148 G CA 0.841 46.035 45.100 0.157 0.000 0.771 148 G HN 0.445 nan 8.290 nan 0.000 0.545 149 A N 0.768 123.647 122.820 0.098 0.000 1.877 149 A HA -0.000 4.320 4.320 0.001 0.000 0.216 149 A C 2.390 179.831 177.584 -0.238 0.000 1.186 149 A CA 1.889 53.727 52.037 -0.332 0.000 0.620 149 A CB -0.293 18.429 19.000 -0.463 0.000 0.822 149 A HN 0.218 nan 8.150 nan 0.000 0.443 150 K N -0.247 120.093 120.400 -0.100 0.000 2.026 150 K HA -0.078 4.243 4.320 0.001 0.000 0.208 150 K C 2.033 178.626 176.600 -0.012 0.000 1.048 150 K CA 1.397 57.650 56.287 -0.057 0.000 0.929 150 K CB -0.872 31.618 32.500 -0.016 0.000 0.713 150 K HN 0.353 nan 8.250 nan 0.000 0.439 151 V N 1.592 121.521 119.914 0.024 0.000 2.343 151 V HA -0.235 3.885 4.120 0.001 0.000 0.247 151 V C 2.501 178.643 176.094 0.080 0.000 1.051 151 V CA 1.931 64.266 62.300 0.059 0.000 1.036 151 V CB -0.786 31.079 31.823 0.069 0.000 0.654 151 V HN 0.296 nan 8.190 nan 0.000 0.451 152 A N -0.445 122.426 122.820 0.084 0.000 1.902 152 A HA -0.292 4.028 4.320 0.001 0.000 0.217 152 A C 2.286 179.921 177.584 0.086 0.000 1.181 152 A CA 2.083 54.198 52.037 0.130 0.000 0.623 152 A CB -0.533 18.602 19.000 0.225 0.000 0.818 152 A HN 0.636 nan 8.150 nan 0.000 0.443 153 E N -0.149 120.048 120.200 -0.006 0.000 2.077 153 E HA -0.152 4.199 4.350 0.001 0.000 0.193 153 E C 2.096 178.729 176.600 0.054 0.000 0.989 153 E CA 1.398 57.788 56.400 -0.016 0.000 0.800 153 E CB -0.085 29.563 29.700 -0.087 0.000 0.746 153 E HN 0.563 nan 8.360 nan 0.000 0.452 154 S N 0.396 116.148 115.700 0.086 0.000 2.383 154 S HA -0.064 4.407 4.470 0.001 0.000 0.227 154 S C 1.904 176.677 174.600 0.287 0.000 1.026 154 S CA 0.706 59.001 58.200 0.158 0.000 0.981 154 S CB -0.069 63.222 63.200 0.151 0.000 0.818 154 S HN 0.266 nan 8.310 nan 0.000 0.472 155 L N 1.132 122.511 121.223 0.259 0.000 2.131 155 L HA -0.034 4.307 4.340 0.001 0.000 0.206 155 L C 2.754 179.855 176.870 0.385 0.000 1.087 155 L CA 0.900 55.959 54.840 0.365 0.000 0.767 155 L CB -0.518 41.683 42.059 0.236 0.000 0.917 155 L HN 0.344 nan 8.230 nan 0.000 0.441 156 Q N 0.626 120.570 119.800 0.239 0.000 2.112 156 Q HA -0.278 4.062 4.340 0.001 0.000 0.206 156 Q C 2.238 178.306 176.000 0.115 0.000 0.987 156 Q CA 2.064 57.971 55.803 0.173 0.000 0.858 156 Q CB -0.103 28.706 28.738 0.118 0.000 0.905 156 Q HN 0.523 nan 8.270 nan 0.000 0.420 157 A N -0.332 122.537 122.820 0.082 0.000 2.024 157 A HA -0.182 4.139 4.320 0.001 0.000 0.220 157 A C 1.218 178.680 177.584 -0.202 0.000 1.164 157 A CA 1.274 53.265 52.037 -0.076 0.000 0.643 157 A CB -0.943 17.984 19.000 -0.122 0.000 0.806 157 A HN 0.663 nan 8.150 nan 0.000 0.451 158 W N -1.153 120.144 121.300 -0.005 0.000 3.256 158 W HA 0.381 5.041 4.660 0.000 0.000 0.269 158 W C 1.565 177.864 176.519 -0.367 0.000 1.310 158 W CA 0.745 58.015 57.345 -0.125 0.000 1.673 158 W CB -0.004 29.455 29.460 -0.001 0.000 1.115 158 W HN 0.555 nan 8.180 nan 0.000 0.686 159 G N -0.473 108.279 108.800 -0.079 0.000 2.136 159 G HA2 -0.311 3.649 3.960 0.001 0.000 0.242 159 G HA3 -0.311 3.649 3.960 0.001 0.000 0.242 159 G C -0.215 174.548 174.900 -0.229 0.000 0.989 159 G CA -0.613 44.389 45.100 -0.163 0.000 0.682 159 G HN 0.093 nan 8.290 nan 0.000 0.522 160 F N 1.052 121.029 119.950 0.046 0.000 2.410 160 F HA 0.493 5.021 4.527 0.001 0.000 0.348 160 F C -1.510 174.326 175.800 0.059 0.000 1.106 160 F CA -2.548 55.467 58.000 0.025 0.000 1.163 160 F CB 1.035 40.048 39.000 0.020 0.000 1.129 160 F HN -0.158 nan 8.300 nan 0.000 0.516 161 P HA 0.093 nan 4.420 nan 0.000 0.263 161 P C -0.768 176.637 177.300 0.176 0.000 1.195 161 P CA 0.354 63.555 63.100 0.169 0.000 0.762 161 P CB 0.388 32.167 31.700 0.133 0.000 0.799 162 L N 4.747 126.075 121.223 0.175 0.000 2.346 162 L HA 0.648 4.988 4.340 0.001 0.000 0.274 162 L C 0.775 177.772 176.870 0.211 0.000 1.007 162 L CA -0.664 54.289 54.840 0.188 0.000 0.818 162 L CB 1.712 43.902 42.059 0.219 0.000 1.284 162 L HN 0.411 nan 8.230 nan 0.000 0.424 163 R N 1.847 122.485 120.500 0.230 0.000 2.774 163 R HA 0.878 5.218 4.340 0.001 0.000 0.272 163 R C -1.346 175.248 176.300 0.490 0.000 1.000 163 R CA -0.837 55.478 56.100 0.358 0.000 0.906 163 R CB 1.740 32.251 30.300 0.352 0.000 1.227 163 R HN 0.700 nan 8.270 nan 0.000 0.468 164 C N -1.664 117.970 119.300 0.556 0.000 3.090 164 C HA 0.814 5.275 4.460 0.001 0.000 0.305 164 C C -1.379 173.746 174.990 0.225 0.000 1.292 164 C CA -0.879 58.384 59.018 0.408 0.000 1.482 164 C CB 1.068 28.901 27.740 0.155 0.000 1.897 164 C HN 0.982 nan 8.230 nan 0.000 0.469 165 W N 2.362 123.428 121.300 -0.390 0.000 2.736 165 W HA 0.777 5.437 4.660 0.001 0.000 0.335 165 W C -0.149 176.168 176.519 -0.337 0.000 1.059 165 W CA 0.404 57.404 57.345 -0.576 0.000 1.226 165 W CB 2.225 30.952 29.460 -1.222 0.000 1.416 165 W HN 1.333 nan 8.180 nan 0.000 0.505 166 S N 3.386 118.608 115.700 -0.798 0.000 2.703 166 S HA 0.469 4.940 4.470 0.001 0.000 0.273 166 S C 0.063 174.203 174.600 -0.768 0.000 1.178 166 S CA -1.009 56.749 58.200 -0.737 0.000 0.838 166 S CB 2.010 64.972 63.200 -0.397 0.000 1.178 166 S HN 0.585 nan 8.310 nan 0.000 0.494 167 R N 0.558 120.761 120.500 -0.495 0.000 2.210 167 R HA 0.236 4.577 4.340 0.001 0.000 0.203 167 R C 0.269 176.440 176.300 -0.215 0.000 1.010 167 R CA 0.980 56.881 56.100 -0.332 0.000 1.008 167 R CB 0.088 30.275 30.300 -0.188 0.000 0.923 167 R HN 0.779 nan 8.270 nan 0.000 0.469 168 S N 0.184 115.764 115.700 -0.200 0.000 2.521 168 S HA 0.442 4.913 4.470 0.001 0.000 0.295 168 S C -0.542 173.949 174.600 -0.181 0.000 1.098 168 S CA -1.165 56.945 58.200 -0.150 0.000 0.999 168 S CB 2.567 65.707 63.200 -0.101 0.000 1.034 168 S HN -0.015 nan 8.310 nan 0.000 0.483 169 R N 1.976 122.384 120.500 -0.153 0.000 2.538 169 R HA 0.211 4.551 4.340 0.001 0.000 0.282 169 R C -0.451 175.722 176.300 -0.212 0.000 1.009 169 R CA 0.626 56.623 56.100 -0.171 0.000 1.063 169 R CB 0.161 30.386 30.300 -0.124 0.000 0.945 169 R HN 0.564 nan 8.270 nan 0.000 0.414 170 K N 2.252 122.459 120.400 -0.321 0.000 2.203 170 K HA 0.275 4.595 4.320 0.001 0.000 0.251 170 K C -0.650 175.740 176.600 -0.350 0.000 0.944 170 K CA -0.553 55.447 56.287 -0.477 0.000 0.829 170 K CB 2.122 33.980 32.500 -1.070 0.000 1.125 170 K HN 0.489 nan 8.250 nan 0.000 0.430 171 S N 2.575 118.150 115.700 -0.209 0.000 2.080 171 S HA 0.306 4.776 4.470 0.001 0.000 0.162 171 S C -1.405 173.308 174.600 0.188 0.000 1.618 171 S CA -0.773 57.413 58.200 -0.023 0.000 1.200 171 S CB -0.036 63.174 63.200 0.017 0.000 1.135 171 S HN 0.347 nan 8.310 nan 0.000 0.455 172 W N 4.288 125.602 121.300 0.024 0.000 2.349 172 W HA 0.403 5.063 4.660 0.001 0.000 0.309 172 W C -2.564 173.975 176.519 0.034 0.000 1.083 172 W CA -3.415 53.949 57.345 0.032 0.000 1.224 172 W CB 0.142 29.628 29.460 0.043 0.000 1.256 172 W HN 0.317 nan 8.180 nan 0.000 0.461 173 P HA 0.150 nan 4.420 nan 0.000 0.267 173 P C 0.890 178.278 177.300 0.147 0.000 1.205 173 P CA 0.804 63.992 63.100 0.146 0.000 0.765 173 P CB 0.879 32.636 31.700 0.096 0.000 0.828 174 G N 1.433 110.309 108.800 0.127 0.000 2.176 174 G HA2 -0.163 3.798 3.960 0.001 0.000 0.253 174 G HA3 -0.163 3.798 3.960 0.001 0.000 0.253 174 G C -0.220 174.780 174.900 0.166 0.000 0.979 174 G CA -0.018 45.156 45.100 0.124 0.000 0.641 174 G HN 0.577 nan 8.290 nan 0.000 0.530 175 V N -0.007 120.028 119.914 0.202 0.000 2.638 175 V HA 0.665 4.785 4.120 0.001 0.000 0.306 175 V C -0.343 175.844 176.094 0.156 0.000 1.052 175 V CA -1.019 61.422 62.300 0.235 0.000 0.885 175 V CB 1.974 34.033 31.823 0.394 0.000 0.999 175 V HN 0.258 nan 8.190 nan 0.000 0.424 176 E N 2.437 122.735 120.200 0.163 0.000 2.081 176 E HA 0.380 4.730 4.350 0.001 0.000 0.281 176 E C -0.157 176.491 176.600 0.081 0.000 0.986 176 E CA 0.190 56.642 56.400 0.087 0.000 0.796 176 E CB 1.381 31.160 29.700 0.132 0.000 1.085 176 E HN 0.699 nan 8.360 nan 0.000 0.398 177 S N 4.541 120.183 115.700 -0.096 0.000 2.465 177 S HA 0.312 4.783 4.470 0.001 0.000 0.279 177 S C -1.056 173.418 174.600 -0.211 0.000 1.201 177 S CA -0.378 57.750 58.200 -0.120 0.000 1.053 177 S CB 0.015 63.074 63.200 -0.235 0.000 0.953 177 S HN 0.423 nan 8.310 nan 0.000 0.488 178 Y N 2.958 123.299 120.300 0.067 0.000 2.387 178 Y HA 0.621 5.171 4.550 0.001 0.000 0.336 178 Y C 0.059 175.997 175.900 0.063 0.000 1.067 178 Y CA -0.809 57.375 58.100 0.140 0.000 1.114 178 Y CB 1.787 40.428 38.460 0.301 0.000 1.208 178 Y HN 0.345 nan 8.280 nan 0.000 0.458 179 V N 2.385 122.403 119.914 0.174 0.000 2.577 179 V HA 0.786 4.907 4.120 0.001 0.000 0.303 179 V C 0.148 176.287 176.094 0.076 0.000 1.042 179 V CA -0.562 61.722 62.300 -0.028 0.000 0.872 179 V CB 1.140 32.912 31.823 -0.085 0.000 0.998 179 V HN 1.073 nan 8.190 nan 0.000 0.423 180 G N 4.603 113.366 108.800 -0.062 0.000 2.860 180 G HA2 -0.208 3.753 3.960 0.001 0.000 0.553 180 G HA3 -0.208 3.753 3.960 0.001 0.000 0.553 180 G C 0.266 175.447 174.900 0.469 0.000 1.439 180 G CA 0.192 45.353 45.100 0.103 0.000 0.879 180 G HN 0.763 nan 8.290 nan 0.000 0.545 181 R N 0.194 120.901 120.500 0.344 0.000 2.316 181 R HA 0.003 4.343 4.340 0.001 0.000 0.202 181 R C 1.916 178.305 176.300 0.149 0.000 1.029 181 R CA 1.603 57.867 56.100 0.273 0.000 1.018 181 R CB -0.047 30.364 30.300 0.186 0.000 0.888 181 R HN 0.624 nan 8.270 nan 0.000 0.471 182 E N 0.316 120.602 120.200 0.143 0.000 2.435 182 E HA -0.081 4.269 4.350 0.001 0.000 0.195 182 E C 0.708 177.380 176.600 0.121 0.000 1.029 182 E CA 0.758 57.217 56.400 0.098 0.000 0.865 182 E CB 0.218 29.962 29.700 0.075 0.000 0.833 182 E HN 0.373 nan 8.360 nan 0.000 0.510 183 E N -0.365 119.951 120.200 0.194 0.000 2.562 183 E HA 0.086 4.436 4.350 0.001 0.000 0.214 183 E C 1.130 177.834 176.600 0.174 0.000 0.979 183 E CA -0.171 56.376 56.400 0.245 0.000 1.002 183 E CB 0.261 30.171 29.700 0.350 0.000 1.048 183 E HN 0.048 nan 8.360 nan 0.000 0.488 184 L N 2.017 123.254 121.223 0.023 0.000 2.012 184 L HA -0.182 4.158 4.340 0.001 0.000 0.210 184 L C 2.357 179.107 176.870 -0.199 0.000 1.073 184 L CA 1.975 56.603 54.840 -0.353 0.000 0.748 184 L CB -0.364 41.405 42.059 -0.483 0.000 0.891 184 L HN 0.007 nan 8.230 nan 0.000 0.431 185 R N -0.791 119.644 120.500 -0.109 0.000 2.081 185 R HA -0.162 4.178 4.340 0.001 0.000 0.235 185 R C 2.120 178.365 176.300 -0.092 0.000 1.131 185 R CA 1.367 57.408 56.100 -0.098 0.000 0.960 185 R CB -0.352 29.910 30.300 -0.064 0.000 0.856 185 R HN 0.514 nan 8.270 nan 0.000 0.436 186 A N 0.841 123.643 122.820 -0.029 0.000 1.865 186 A HA -0.229 4.092 4.320 0.001 0.000 0.217 186 A C 2.006 179.430 177.584 -0.267 0.000 1.191 186 A CA 1.516 53.542 52.037 -0.019 0.000 0.623 186 A CB -0.961 18.171 19.000 0.219 0.000 0.826 186 A HN 0.551 nan 8.150 nan 0.000 0.444 187 F N 0.665 120.212 119.950 -0.672 0.000 2.091 187 F HA -0.224 4.304 4.527 0.001 0.000 0.299 187 F C 1.897 177.361 175.800 -0.560 0.000 1.103 187 F CA 2.120 59.505 58.000 -1.025 0.000 1.228 187 F CB -0.305 38.207 39.000 -0.813 0.000 0.984 187 F HN 0.160 nan 8.300 nan 0.000 0.477 188 L N 0.161 121.166 121.223 -0.364 0.000 2.056 188 L HA -0.239 4.101 4.340 0.001 0.000 0.207 188 L C 2.409 179.067 176.870 -0.352 0.000 1.078 188 L CA 1.380 55.993 54.840 -0.377 0.000 0.749 188 L CB -1.164 40.765 42.059 -0.217 0.000 0.901 188 L HN 0.259 nan 8.230 nan 0.000 0.433 189 N N 0.554 119.096 118.700 -0.264 0.000 2.106 189 N HA -0.275 4.465 4.740 0.001 0.000 0.200 189 N C 1.412 176.795 175.510 -0.212 0.000 1.014 189 N CA 1.910 54.842 53.050 -0.198 0.000 0.891 189 N CB -0.086 38.317 38.487 -0.141 0.000 1.069 189 N HN 0.282 nan 8.380 nan 0.000 0.490 190 Q N -0.514 119.136 119.800 -0.250 0.000 2.201 190 Q HA 0.199 4.540 4.340 0.001 0.000 0.236 190 Q C -0.519 175.312 176.000 -0.281 0.000 0.857 190 Q CA 0.040 55.717 55.803 -0.211 0.000 1.025 190 Q CB 0.289 28.948 28.738 -0.131 0.000 1.124 190 Q HN 0.214 nan 8.270 nan 0.000 0.473 191 T N 0.814 115.135 114.554 -0.388 0.000 2.753 191 T HA 0.234 4.584 4.350 0.001 0.000 0.297 191 T C 1.035 175.525 174.700 -0.349 0.000 0.981 191 T CA -0.295 61.547 62.100 -0.430 0.000 0.956 191 T CB 1.554 70.032 68.868 -0.650 0.000 0.936 191 T HN 0.076 nan 8.240 nan 0.000 0.463 192 R N 3.421 123.719 120.500 -0.337 0.000 2.066 192 R HA 0.130 4.470 4.340 0.001 0.000 0.224 192 R C 0.283 176.352 176.300 -0.384 0.000 1.122 192 R CA 0.930 56.787 56.100 -0.405 0.000 0.974 192 R CB 0.023 29.987 30.300 -0.560 0.000 0.871 192 R HN 0.471 nan 8.270 nan 0.000 0.435 193 V N 2.346 122.040 119.914 -0.367 0.000 2.334 193 V HA 0.324 4.444 4.120 0.001 0.000 0.281 193 V C -0.948 175.051 176.094 -0.159 0.000 1.016 193 V CA -0.959 61.195 62.300 -0.244 0.000 0.832 193 V CB 1.284 32.983 31.823 -0.207 0.000 0.999 193 V HN 0.111 nan 8.190 nan 0.000 0.439 194 L N 7.454 128.599 121.223 -0.130 0.000 2.260 194 L HA 0.579 4.919 4.340 0.001 0.000 0.289 194 L C -0.378 176.495 176.870 0.005 0.000 1.057 194 L CA 0.443 55.238 54.840 -0.076 0.000 0.811 194 L CB 0.560 42.558 42.059 -0.101 0.000 1.184 194 L HN 0.501 nan 8.230 nan 0.000 0.429 195 I N 4.662 125.262 120.570 0.049 0.000 2.354 195 I HA 0.321 4.491 4.170 0.001 0.000 0.292 195 I C -0.365 175.776 176.117 0.039 0.000 0.989 195 I CA -0.655 60.676 61.300 0.052 0.000 1.188 195 I CB 1.577 39.615 38.000 0.063 0.000 1.342 195 I HN 0.573 nan 8.210 nan 0.000 0.457 196 N N 7.429 126.118 118.700 -0.019 0.000 2.469 196 N HA 0.417 5.157 4.740 0.001 0.000 0.253 196 N C -0.766 174.688 175.510 -0.093 0.000 0.970 196 N CA -0.241 52.765 53.050 -0.072 0.000 0.940 196 N CB 0.898 39.305 38.487 -0.134 0.000 1.128 196 N HN 0.579 nan 8.380 nan 0.000 0.503 197 L N 3.835 125.013 121.223 -0.075 0.000 3.186 197 L HA 0.360 4.700 4.340 0.001 0.000 0.292 197 L C -0.380 176.433 176.870 -0.095 0.000 1.303 197 L CA -0.216 54.588 54.840 -0.061 0.000 0.940 197 L CB 0.219 42.275 42.059 -0.006 0.000 1.358 197 L HN 0.361 nan 8.230 nan 0.000 0.581 198 L N 1.876 122.978 121.223 -0.201 0.000 2.399 198 L HA 0.456 4.796 4.340 0.001 0.000 0.266 198 L C -1.888 174.926 176.870 -0.093 0.000 1.114 198 L CA -1.663 53.034 54.840 -0.237 0.000 0.804 198 L CB 0.982 42.810 42.059 -0.386 0.000 1.146 198 L HN -0.014 nan 8.230 nan 0.000 0.451 199 P HA 0.088 nan 4.420 nan 0.000 0.281 199 P C -1.288 176.113 177.300 0.170 0.000 1.249 199 P CA -0.602 62.512 63.100 0.024 0.000 0.810 199 P CB 0.817 32.442 31.700 -0.125 0.000 1.008 200 N N 1.448 120.219 118.700 0.118 0.000 2.415 200 N HA 0.193 4.933 4.740 0.001 0.000 0.246 200 N C -0.606 174.908 175.510 0.006 0.000 1.078 200 N CA 0.002 53.039 53.050 -0.021 0.000 0.942 200 N CB -0.226 38.158 38.487 -0.171 0.000 1.140 200 N HN 0.448 nan 8.380 nan 0.000 0.501 201 T N -0.623 113.948 114.554 0.028 0.000 2.887 201 T HA 0.657 5.008 4.350 0.001 0.000 0.292 201 T C 1.145 175.855 174.700 0.018 0.000 1.087 201 T CA -0.383 61.739 62.100 0.036 0.000 1.009 201 T CB 1.010 69.923 68.868 0.075 0.000 1.203 201 T HN 0.273 nan 8.240 nan 0.000 0.518 202 A N 0.219 123.048 122.820 0.015 0.000 1.978 202 A HA -0.094 4.226 4.320 0.001 0.000 0.220 202 A C 2.134 179.730 177.584 0.020 0.000 1.170 202 A CA 1.750 53.791 52.037 0.007 0.000 0.636 202 A CB -1.076 17.926 19.000 0.003 0.000 0.810 202 A HN 0.783 nan 8.150 nan 0.000 0.448 203 Q N -0.835 118.985 119.800 0.035 0.000 2.311 203 Q HA -0.027 4.313 4.340 0.001 0.000 0.203 203 Q C 2.008 178.052 176.000 0.073 0.000 0.954 203 Q CA 1.726 57.557 55.803 0.047 0.000 0.885 203 Q CB -0.340 28.424 28.738 0.043 0.000 0.963 203 Q HN 0.840 nan 8.270 nan 0.000 0.471 204 T N -3.856 110.751 114.554 0.088 0.000 3.040 204 T HA 0.225 4.575 4.350 0.001 0.000 0.250 204 T C 0.598 175.407 174.700 0.181 0.000 1.058 204 T CA -0.343 61.853 62.100 0.159 0.000 0.988 204 T CB -0.052 68.941 68.868 0.208 0.000 0.993 204 T HN -0.116 nan 8.240 nan 0.000 0.519 205 V N 2.439 122.394 119.914 0.069 0.000 2.720 205 V HA 0.370 4.490 4.120 0.001 0.000 0.307 205 V C 1.848 177.959 176.094 0.028 0.000 1.071 205 V CA 1.011 63.311 62.300 0.000 0.000 1.199 205 V CB -0.440 31.363 31.823 -0.033 0.000 0.900 205 V HN 0.830 nan 8.190 nan 0.000 0.494 206 G N 3.761 112.570 108.800 0.015 0.000 2.212 206 G HA2 -0.338 3.623 3.960 0.001 0.000 0.267 206 G HA3 -0.338 3.623 3.960 0.001 0.000 0.267 206 G C 0.839 175.754 174.900 0.025 0.000 1.002 206 G CA 0.759 45.868 45.100 0.015 0.000 0.729 206 G HN 0.850 nan 8.290 nan 0.000 0.517 207 I N -0.205 120.402 120.570 0.061 0.000 2.264 207 I HA -0.022 4.148 4.170 0.001 0.000 0.248 207 I C 1.517 177.621 176.117 -0.022 0.000 1.111 207 I CA 1.021 62.336 61.300 0.024 0.000 1.382 207 I CB 0.022 38.052 38.000 0.050 0.000 1.060 207 I HN 0.294 nan 8.210 nan 0.000 0.418 208 I N 3.244 123.808 120.570 -0.010 0.000 2.349 208 I HA -0.016 4.154 4.170 0.001 0.000 0.302 208 I C -0.415 175.676 176.117 -0.044 0.000 1.180 208 I CA -0.220 61.054 61.300 -0.043 0.000 1.405 208 I CB -0.839 37.136 38.000 -0.043 0.000 1.474 208 I HN 0.422 nan 8.210 nan 0.000 0.632 209 N N 2.272 120.940 118.700 -0.053 0.000 2.701 209 N HA 0.245 4.985 4.740 0.001 0.000 0.290 209 N C 0.767 176.240 175.510 -0.063 0.000 1.338 209 N CA -0.598 52.422 53.050 -0.050 0.000 0.799 209 N CB 0.497 38.961 38.487 -0.038 0.000 1.491 209 N HN 0.174 nan 8.380 nan 0.000 0.540 210 S N -1.274 114.392 115.700 -0.056 0.000 2.383 210 S HA -0.275 4.195 4.470 0.001 0.000 0.229 210 S C 1.362 175.923 174.600 -0.066 0.000 1.030 210 S CA 1.477 59.641 58.200 -0.061 0.000 1.002 210 S CB -0.683 62.487 63.200 -0.051 0.000 0.829 210 S HN 0.727 nan 8.310 nan 0.000 0.467 211 E N 1.088 121.252 120.200 -0.061 0.000 2.058 211 E HA -0.183 4.168 4.350 0.001 0.000 0.194 211 E C 2.139 178.689 176.600 -0.082 0.000 0.997 211 E CA 1.436 57.797 56.400 -0.064 0.000 0.801 211 E CB -0.290 29.377 29.700 -0.055 0.000 0.746 211 E HN 0.671 nan 8.360 nan 0.000 0.450 212 L N 0.550 121.718 121.223 -0.092 0.000 2.044 212 L HA -0.134 4.206 4.340 0.001 0.000 0.205 212 L C 2.462 179.258 176.870 -0.124 0.000 1.075 212 L CA 0.986 55.755 54.840 -0.118 0.000 0.747 212 L CB -0.195 41.789 42.059 -0.125 0.000 0.903 212 L HN 0.228 nan 8.230 nan 0.000 0.435 213 L N 0.020 121.175 121.223 -0.115 0.000 2.081 213 L HA -0.273 4.067 4.340 0.001 0.000 0.212 213 L C 2.220 179.013 176.870 -0.128 0.000 1.080 213 L CA 1.285 56.050 54.840 -0.127 0.000 0.754 213 L CB -0.931 41.058 42.059 -0.116 0.000 0.893 213 L HN 0.351 nan 8.230 nan 0.000 0.433 214 D N -0.387 119.948 120.400 -0.109 0.000 2.144 214 D HA -0.165 4.475 4.640 0.001 0.000 0.199 214 D C 2.169 178.402 176.300 -0.112 0.000 0.984 214 D CA 0.991 54.930 54.000 -0.102 0.000 0.834 214 D CB -0.132 40.618 40.800 -0.082 0.000 0.955 214 D HN 0.319 nan 8.370 nan 0.000 0.465 215 Q N -0.058 119.669 119.800 -0.120 0.000 2.482 215 Q HA 0.101 4.442 4.340 0.001 0.000 0.209 215 Q C 0.592 176.497 176.000 -0.159 0.000 0.961 215 Q CA 0.079 55.804 55.803 -0.130 0.000 0.945 215 Q CB 0.168 28.829 28.738 -0.129 0.000 1.012 215 Q HN 0.369 nan 8.270 nan 0.000 0.515 216 L N 2.546 123.666 121.223 -0.171 0.000 2.399 216 L HA 0.285 4.625 4.340 0.001 0.000 0.266 216 L C -1.980 174.776 176.870 -0.189 0.000 1.114 216 L CA -1.949 52.769 54.840 -0.204 0.000 0.804 216 L CB 0.741 42.669 42.059 -0.219 0.000 1.146 216 L HN -0.075 nan 8.230 nan 0.000 0.451 217 P HA 0.090 nan 4.420 nan 0.000 0.274 217 P C -1.187 175.993 177.300 -0.200 0.000 1.246 217 P CA -0.572 62.421 63.100 -0.179 0.000 0.795 217 P CB 0.567 32.160 31.700 -0.178 0.000 1.006 218 D N -0.115 120.184 120.400 -0.168 0.000 2.423 218 D HA 0.260 4.900 4.640 0.001 0.000 0.238 218 D C 1.552 177.710 176.300 -0.236 0.000 1.142 218 D CA 1.472 55.365 54.000 -0.178 0.000 0.884 218 D CB -0.279 40.445 40.800 -0.126 0.000 1.199 218 D HN 0.707 nan 8.370 nan 0.000 0.438 219 G N 0.262 108.889 108.800 -0.289 0.000 2.148 219 G HA2 -0.155 3.805 3.960 0.001 0.000 0.254 219 G HA3 -0.155 3.805 3.960 0.001 0.000 0.254 219 G C 0.583 175.066 174.900 -0.696 0.000 0.981 219 G CA 0.437 45.288 45.100 -0.416 0.000 0.670 219 G HN 0.813 nan 8.290 nan 0.000 0.528 220 A N -0.936 121.531 122.820 -0.589 0.000 2.325 220 A HA 0.768 5.089 4.320 0.001 0.000 0.260 220 A C -0.052 176.972 177.584 -0.933 0.000 1.133 220 A CA 0.333 51.995 52.037 -0.625 0.000 0.801 220 A CB 0.460 19.226 19.000 -0.390 0.000 1.092 220 A HN 1.007 nan 8.150 nan 0.000 0.504 221 Y N -2.618 117.338 120.300 -0.573 0.000 2.562 221 Y HA 0.530 5.080 4.550 0.001 0.000 0.345 221 Y C -0.448 175.145 175.900 -0.511 0.000 1.045 221 Y CA -0.867 56.776 58.100 -0.760 0.000 1.028 221 Y CB 2.303 39.890 38.460 -1.456 0.000 1.297 221 Y HN 0.357 nan 8.280 nan 0.000 0.463 222 V N 3.524 123.306 119.914 -0.221 0.000 2.483 222 V HA 0.394 4.514 4.120 0.001 0.000 0.297 222 V C -1.304 174.862 176.094 0.120 0.000 1.027 222 V CA -0.620 61.641 62.300 -0.065 0.000 0.855 222 V CB 1.823 33.596 31.823 -0.083 0.000 0.995 222 V HN 0.528 nan 8.190 nan 0.000 0.424 223 L N 5.227 126.546 121.223 0.161 0.000 2.324 223 L HA 0.607 4.948 4.340 0.001 0.000 0.274 223 L C -0.373 176.505 176.870 0.015 0.000 1.012 223 L CA -0.099 54.862 54.840 0.203 0.000 0.859 223 L CB 1.100 43.322 42.059 0.272 0.000 1.224 223 L HN 0.628 nan 8.230 nan 0.000 0.429 224 N N 4.586 123.254 118.700 -0.054 0.000 2.527 224 N HA 0.307 5.048 4.740 0.001 0.000 0.236 224 N C 0.153 175.537 175.510 -0.210 0.000 0.999 224 N CA -0.117 52.855 53.050 -0.131 0.000 0.935 224 N CB 0.642 39.035 38.487 -0.156 0.000 1.132 224 N HN 0.744 nan 8.380 nan 0.000 0.511 225 L N 1.700 122.801 121.223 -0.203 0.000 2.616 225 L HA 0.372 4.712 4.340 0.001 0.000 0.229 225 L C 1.556 178.336 176.870 -0.150 0.000 1.110 225 L CA 0.012 54.700 54.840 -0.253 0.000 0.884 225 L CB 0.041 41.944 42.059 -0.261 0.000 1.115 225 L HN 0.510 nan 8.230 nan 0.000 0.481 226 A N 0.132 122.899 122.820 -0.089 0.000 2.353 226 A HA 0.305 4.626 4.320 0.001 0.000 0.218 226 A C 0.694 178.316 177.584 0.064 0.000 1.760 226 A CA 0.522 52.570 52.037 0.018 0.000 0.638 226 A CB 0.244 19.248 19.000 0.006 0.000 1.280 226 A HN 0.099 nan 8.150 nan 0.000 0.511 227 R N -1.794 118.819 120.500 0.188 0.000 2.673 227 R HA 0.395 4.736 4.340 0.001 0.000 0.281 227 R C 1.022 177.275 176.300 -0.078 0.000 0.991 227 R CA 0.105 56.204 56.100 -0.001 0.000 0.896 227 R CB 1.205 31.435 30.300 -0.117 0.000 1.201 227 R HN 0.508 nan 8.270 nan 0.000 0.457 228 G N 0.760 109.479 108.800 -0.135 0.000 2.469 228 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 228 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 228 G C 1.186 176.025 174.900 -0.101 0.000 1.150 228 G CA 1.440 46.462 45.100 -0.130 0.000 0.763 228 G HN 0.446 nan 8.290 nan 0.000 0.561 229 V N -1.613 118.218 119.914 -0.139 0.000 2.688 229 V HA -0.182 3.938 4.120 0.001 0.000 0.256 229 V C 2.207 178.212 176.094 -0.149 0.000 1.084 229 V CA 2.333 64.544 62.300 -0.147 0.000 1.103 229 V CB -1.256 30.458 31.823 -0.181 0.000 0.688 229 V HN 0.519 nan 8.190 nan 0.000 0.480 230 H N -0.140 118.896 119.070 -0.055 0.000 2.489 230 H HA 0.194 4.750 4.556 0.001 0.000 0.293 230 H C 0.635 175.927 175.328 -0.059 0.000 1.066 230 H CA 0.950 56.967 56.048 -0.052 0.000 1.305 230 H CB 0.132 29.859 29.762 -0.058 0.000 1.386 230 H HN 0.444 nan 8.280 nan 0.000 0.551 231 V N 1.335 121.267 119.914 0.030 0.000 2.513 231 V HA 0.091 4.211 4.120 0.001 0.000 0.299 231 V C 0.034 176.115 176.094 -0.022 0.000 1.035 231 V CA -0.934 61.359 62.300 -0.012 0.000 0.889 231 V CB 1.946 33.739 31.823 -0.050 0.000 0.988 231 V HN 0.226 nan 8.190 nan 0.000 0.440 232 Q N 3.075 122.860 119.800 -0.025 0.000 2.490 232 Q HA 0.197 4.537 4.340 0.001 0.000 0.226 232 Q C 0.978 176.962 176.000 -0.027 0.000 1.132 232 Q CA 0.130 55.919 55.803 -0.024 0.000 0.928 232 Q CB 0.840 29.562 28.738 -0.026 0.000 1.299 232 Q HN 0.844 nan 8.270 nan 0.000 0.528 233 E N 2.098 122.289 120.200 -0.016 0.000 2.086 233 E HA -0.301 4.050 4.350 0.001 0.000 0.205 233 E C 1.473 178.062 176.600 -0.020 0.000 1.027 233 E CA 1.975 58.368 56.400 -0.011 0.000 0.830 233 E CB 0.054 29.765 29.700 0.019 0.000 0.751 233 E HN 0.747 nan 8.360 nan 0.000 0.456 234 A N 1.435 124.248 122.820 -0.012 0.000 1.940 234 A HA -0.249 4.072 4.320 0.001 0.000 0.219 234 A C 1.689 179.254 177.584 -0.031 0.000 1.176 234 A CA 1.991 54.019 52.037 -0.015 0.000 0.631 234 A CB -0.448 18.548 19.000 -0.006 0.000 0.814 234 A HN 0.139 nan 8.150 nan 0.000 0.446 235 D N -0.601 119.777 120.400 -0.037 0.000 2.144 235 D HA -0.100 4.540 4.640 0.001 0.000 0.200 235 D C 1.801 178.060 176.300 -0.069 0.000 0.978 235 D CA 1.025 54.995 54.000 -0.049 0.000 0.833 235 D CB -0.382 40.390 40.800 -0.048 0.000 0.961 235 D HN 0.355 nan 8.370 nan 0.000 0.470 236 L N 0.507 121.686 121.223 -0.073 0.000 1.994 236 L HA -0.110 4.230 4.340 0.001 0.000 0.208 236 L C 2.193 178.984 176.870 -0.132 0.000 1.071 236 L CA 1.369 56.149 54.840 -0.100 0.000 0.745 236 L CB -0.547 41.458 42.059 -0.091 0.000 0.892 236 L HN 0.000 nan 8.230 nan 0.000 0.431 237 L N -0.593 120.556 121.223 -0.123 0.000 2.043 237 L HA -0.264 4.077 4.340 0.001 0.000 0.212 237 L C 2.668 179.468 176.870 -0.117 0.000 1.075 237 L CA 1.421 56.166 54.840 -0.159 0.000 0.752 237 L CB -1.034 40.979 42.059 -0.077 0.000 0.891 237 L HN 0.399 nan 8.230 nan 0.000 0.432 238 A N -0.179 122.597 122.820 -0.073 0.000 1.933 238 A HA -0.149 4.171 4.320 0.001 0.000 0.218 238 A C 2.521 180.064 177.584 -0.068 0.000 1.175 238 A CA 1.727 53.733 52.037 -0.052 0.000 0.628 238 A CB -0.684 18.290 19.000 -0.042 0.000 0.814 238 A HN 0.415 nan 8.150 nan 0.000 0.444 239 A N -0.420 122.343 122.820 -0.094 0.000 1.930 239 A HA 0.045 4.366 4.320 0.001 0.000 0.217 239 A C 2.110 179.622 177.584 -0.120 0.000 1.175 239 A CA 1.346 53.317 52.037 -0.110 0.000 0.627 239 A CB -0.516 18.407 19.000 -0.130 0.000 0.815 239 A HN 0.458 nan 8.150 nan 0.000 0.443 240 L N -0.500 120.640 121.223 -0.138 0.000 2.141 240 L HA -0.142 4.198 4.340 0.001 0.000 0.209 240 L C 1.486 178.346 176.870 -0.017 0.000 1.094 240 L CA 1.199 55.967 54.840 -0.120 0.000 0.763 240 L CB -0.384 41.524 42.059 -0.251 0.000 0.908 240 L HN 0.250 nan 8.230 nan 0.000 0.437 241 D N -1.246 119.154 120.400 0.001 0.000 2.323 241 D HA -0.074 4.566 4.640 0.001 0.000 0.209 241 D C 2.262 178.565 176.300 0.004 0.000 0.973 241 D CA 1.171 55.200 54.000 0.047 0.000 0.874 241 D CB 0.187 41.024 40.800 0.061 0.000 0.930 241 D HN 0.317 nan 8.370 nan 0.000 0.521 242 S N -1.317 114.366 115.700 -0.029 0.000 2.470 242 S HA 0.286 4.756 4.470 0.001 0.000 0.222 242 S C 1.799 176.368 174.600 -0.051 0.000 1.024 242 S CA 0.785 58.962 58.200 -0.039 0.000 0.931 242 S CB 0.780 63.949 63.200 -0.051 0.000 0.791 242 S HN 0.238 nan 8.310 nan 0.000 0.513 243 G N 1.414 110.172 108.800 -0.069 0.000 2.211 243 G HA2 -0.267 3.693 3.960 0.001 0.000 0.201 243 G HA3 -0.267 3.693 3.960 0.001 0.000 0.201 243 G C 0.816 175.637 174.900 -0.132 0.000 0.997 243 G CA 0.496 45.543 45.100 -0.089 0.000 0.652 243 G HN 0.510 nan 8.290 nan 0.000 0.500 244 K N 0.514 120.834 120.400 -0.134 0.000 2.032 244 K HA 0.152 4.472 4.320 0.001 0.000 0.209 244 K C 1.113 177.571 176.600 -0.237 0.000 1.048 244 K CA 1.261 57.448 56.287 -0.166 0.000 0.927 244 K CB -0.312 32.101 32.500 -0.144 0.000 0.712 244 K HN 0.466 nan 8.250 nan 0.000 0.441 245 L N 1.167 122.242 121.223 -0.246 0.000 2.309 245 L HA 0.283 4.624 4.340 0.001 0.000 0.282 245 L C 0.818 177.470 176.870 -0.364 0.000 1.036 245 L CA -0.630 54.002 54.840 -0.346 0.000 0.806 245 L CB 1.618 43.505 42.059 -0.287 0.000 1.220 245 L HN -0.006 nan 8.230 nan 0.000 0.429 246 K N 1.701 121.742 120.400 -0.599 0.000 2.166 246 K HA 0.240 4.561 4.320 0.001 0.000 0.201 246 K C 0.370 176.787 176.600 -0.306 0.000 1.052 246 K CA 0.771 56.766 56.287 -0.488 0.000 0.969 246 K CB 0.411 32.465 32.500 -0.742 0.000 0.761 246 K HN 0.770 nan 8.250 nan 0.000 0.459 247 G N -1.515 107.030 108.800 -0.425 0.000 2.576 247 G HA2 0.653 4.613 3.960 0.001 0.000 0.290 247 G HA3 0.653 4.613 3.960 0.001 0.000 0.290 247 G C -1.741 173.100 174.900 -0.099 0.000 1.442 247 G CA -0.406 44.646 45.100 -0.080 0.000 0.792 247 G HN 0.292 nan 8.290 nan 0.000 0.491 251 D N 0.713 120.921 120.400 -0.321 0.000 2.474 251 D HA 0.290 4.930 4.640 0.001 0.000 0.213 251 D C -0.314 175.779 176.300 -0.345 0.000 1.120 251 D CA 0.318 54.217 54.000 -0.169 0.000 0.836 251 D CB 1.076 41.780 40.800 -0.160 0.000 1.019 251 D HN 0.316 nan 8.370 nan 0.000 0.507 252 V N -2.415 117.051 119.914 -0.746 0.000 3.078 252 V HA 0.783 4.903 4.120 0.001 0.000 0.311 252 V C -0.995 174.496 176.094 -1.005 0.000 1.138 252 V CA -0.979 60.919 62.300 -0.671 0.000 1.007 252 V CB 1.699 33.217 31.823 -0.509 0.000 1.045 252 V HN -0.093 nan 8.190 nan 0.000 0.432 253 F N -0.028 119.857 119.950 -0.108 0.000 2.645 253 F HA 0.566 5.093 4.527 0.001 0.000 0.310 253 F C 1.457 177.230 175.800 -0.045 0.000 1.102 253 F CA -0.221 57.733 58.000 -0.076 0.000 0.952 253 F CB 2.192 41.139 39.000 -0.088 0.000 1.326 253 F HN 0.666 nan 8.300 nan 0.000 0.456 254 S N -0.430 115.359 115.700 0.149 0.000 2.402 254 S HA -0.147 4.324 4.470 0.001 0.000 0.233 254 S C 0.256 174.906 174.600 0.084 0.000 1.030 254 S CA 1.194 59.438 58.200 0.075 0.000 1.003 254 S CB -0.309 62.926 63.200 0.058 0.000 0.813 254 S HN 0.680 nan 8.310 nan 0.000 0.477 255 Q N 0.069 119.941 119.800 0.121 0.000 2.331 255 Q HA 0.538 4.879 4.340 0.001 0.000 0.272 255 Q C -1.644 174.433 176.000 0.127 0.000 1.062 255 Q CA -0.362 55.502 55.803 0.102 0.000 0.806 255 Q CB 2.374 31.157 28.738 0.074 0.000 1.312 255 Q HN 0.408 nan 8.270 nan 0.000 0.431 256 E N 2.442 122.721 120.200 0.132 0.000 2.265 256 E HA 0.360 4.710 4.350 0.001 0.000 0.262 256 E C -2.380 174.296 176.600 0.127 0.000 0.889 256 E CA -1.747 54.746 56.400 0.154 0.000 0.789 256 E CB 1.574 31.422 29.700 0.247 0.000 1.221 256 E HN 0.387 nan 8.360 nan 0.000 0.414 257 P HA 0.044 nan 4.420 nan 0.000 0.269 257 P C -0.828 176.523 177.300 0.084 0.000 1.215 257 P CA -0.677 62.490 63.100 0.112 0.000 0.780 257 P CB 0.450 32.225 31.700 0.125 0.000 0.898 258 L N 5.171 126.395 121.223 0.001 0.000 2.433 258 L HA 0.222 4.562 4.340 0.001 0.000 0.275 258 L C -2.015 175.009 176.870 0.256 0.000 1.128 258 L CA -1.543 53.261 54.840 -0.062 0.000 0.875 258 L CB -0.472 41.203 42.059 -0.641 0.000 1.171 258 L HN 0.314 nan 8.230 nan 0.000 0.463 259 P HA -0.048 nan 4.420 nan 0.000 0.267 259 P C -0.044 177.438 177.300 0.303 0.000 1.201 259 P CA -0.137 63.078 63.100 0.192 0.000 0.775 259 P CB 0.504 32.273 31.700 0.115 0.000 0.854 260 Q N 1.037 120.902 119.800 0.108 0.000 2.248 260 Q HA -0.217 4.123 4.340 0.001 0.000 0.208 260 Q C 1.845 177.888 176.000 0.073 0.000 0.984 260 Q CA 1.581 57.357 55.803 -0.044 0.000 0.875 260 Q CB -0.296 28.384 28.738 -0.096 0.000 0.910 260 Q HN 0.652 nan 8.270 nan 0.000 0.433 261 E N 0.738 121.007 120.200 0.116 0.000 2.047 261 E HA -0.086 4.264 4.350 0.001 0.000 0.191 261 E C 0.350 177.053 176.600 0.172 0.000 0.987 261 E CA 0.212 56.679 56.400 0.112 0.000 0.799 261 E CB 0.101 29.849 29.700 0.081 0.000 0.752 261 E HN 0.104 nan 8.360 nan 0.000 0.449 262 S N 1.493 117.323 115.700 0.216 0.000 2.817 262 S HA -0.069 4.402 4.470 0.001 0.000 0.333 262 S C -1.658 173.066 174.600 0.207 0.000 1.227 262 S CA -0.529 57.775 58.200 0.174 0.000 1.027 262 S CB 0.790 64.036 63.200 0.078 0.000 0.732 262 S HN 0.153 nan 8.310 nan 0.000 0.499 263 P HA 0.028 nan 4.420 nan 0.000 0.241 263 P C 1.235 178.630 177.300 0.158 0.000 1.191 263 P CA 0.192 63.382 63.100 0.150 0.000 0.771 263 P CB 0.094 31.864 31.700 0.116 0.000 0.929 264 L N -1.613 119.660 121.223 0.082 0.000 2.046 264 L HA -0.065 4.275 4.340 0.001 0.000 0.208 264 L C 2.490 179.399 176.870 0.064 0.000 1.077 264 L CA 1.906 56.767 54.840 0.034 0.000 0.747 264 L CB -1.775 40.249 42.059 -0.057 0.000 0.896 264 L HN -0.041 nan 8.230 nan 0.000 0.432 265 W N -0.011 121.325 121.300 0.059 0.000 2.321 265 W HA -0.232 4.429 4.660 0.001 0.000 0.306 265 W C 2.699 179.258 176.519 0.067 0.000 1.217 265 W CA 1.151 58.520 57.345 0.040 0.000 1.257 265 W CB -0.304 29.158 29.460 0.003 0.000 1.145 265 W HN 0.034 nan 8.180 nan 0.000 0.509 266 R N -1.318 119.371 120.500 0.316 0.000 2.200 266 R HA -0.016 4.324 4.340 0.001 0.000 0.208 266 R C 0.805 177.197 176.300 0.153 0.000 1.033 266 R CA 0.189 56.408 56.100 0.198 0.000 1.000 266 R CB -0.455 29.935 30.300 0.150 0.000 0.906 266 R HN 0.083 nan 8.270 nan 0.000 0.462 267 H N 2.167 121.305 119.070 0.113 0.000 2.975 267 H HA 0.041 4.598 4.556 0.001 0.000 0.303 267 H C -1.725 173.662 175.328 0.099 0.000 1.023 267 H CA -1.516 54.585 56.048 0.088 0.000 1.473 267 H CB 1.533 31.338 29.762 0.072 0.000 1.498 267 H HN -0.117 nan 8.280 nan 0.000 0.549 268 P HA -0.043 nan 4.420 nan 0.000 0.222 268 P C 0.487 177.882 177.300 0.158 0.000 1.147 268 P CA 1.198 64.302 63.100 0.007 0.000 0.790 268 P CB 0.260 31.910 31.700 -0.083 0.000 0.780 269 R N -0.908 119.795 120.500 0.338 0.000 2.633 269 R HA 0.276 4.616 4.340 0.001 0.000 0.348 269 R C -0.709 175.792 176.300 0.335 0.000 1.100 269 R CA -0.082 56.229 56.100 0.352 0.000 1.068 269 R CB 0.795 31.286 30.300 0.318 0.000 1.351 269 R HN -0.021 nan 8.270 nan 0.000 0.575 270 V N 1.489 121.593 119.914 0.317 0.000 2.340 270 V HA 0.378 4.498 4.120 0.001 0.000 0.277 270 V C 0.379 176.598 176.094 0.209 0.000 1.017 270 V CA -0.780 61.653 62.300 0.221 0.000 0.820 270 V CB 1.061 32.974 31.823 0.150 0.000 1.028 270 V HN 0.323 nan 8.190 nan 0.000 0.436 274 P HA 0.235 nan 4.420 nan 0.000 0.220 274 P C 0.131 177.630 177.300 0.332 0.000 1.806 274 P CA 0.339 63.603 63.100 0.273 0.000 0.976 274 P CB -1.310 30.515 31.700 0.208 0.000 1.952 275 H N 1.560 120.767 119.070 0.227 0.000 2.672 275 H HA -0.153 4.403 4.556 0.001 0.000 0.325 275 H C 0.321 175.733 175.328 0.139 0.000 1.158 275 H CA 0.010 56.158 56.048 0.166 0.000 1.134 275 H CB -1.002 28.861 29.762 0.168 0.000 1.553 275 H HN 0.451 nan 8.280 nan 0.000 0.419 276 I N -2.862 117.893 120.570 0.308 0.000 4.102 276 I HA 0.479 4.649 4.170 0.001 0.000 0.325 276 I C 1.772 178.026 176.117 0.228 0.000 1.471 276 I CA 0.131 61.569 61.300 0.229 0.000 1.133 276 I CB 0.378 38.491 38.000 0.189 0.000 1.184 276 I HN 0.255 nan 8.210 nan 0.000 0.451 277 A N 2.233 125.193 122.820 0.233 0.000 1.859 277 A HA 0.259 4.580 4.320 0.001 0.000 0.218 277 A C 1.371 179.051 177.584 0.160 0.000 1.209 277 A CA 1.969 54.115 52.037 0.182 0.000 0.639 277 A CB -0.660 18.297 19.000 -0.070 0.000 0.835 277 A HN 0.809 nan 8.150 nan 0.000 0.450 278 A N -1.533 121.360 122.820 0.122 0.000 2.437 278 A HA 0.564 4.884 4.320 0.001 0.000 0.293 278 A C -0.583 177.051 177.584 0.083 0.000 1.038 278 A CA 0.092 52.187 52.037 0.095 0.000 0.708 278 A CB 1.187 20.231 19.000 0.074 0.000 1.251 278 A HN 1.558 nan 8.150 nan 0.000 0.409 279 V N -0.077 119.880 119.914 0.071 0.000 2.769 279 V HA 0.867 4.987 4.120 0.001 0.000 0.312 279 V C 0.251 176.383 176.094 0.063 0.000 1.061 279 V CA -0.343 61.997 62.300 0.067 0.000 0.931 279 V CB 1.325 33.200 31.823 0.087 0.000 1.010 279 V HN 1.075 nan 8.190 nan 0.000 0.433 280 T N 3.102 117.707 114.554 0.085 0.000 2.926 280 T HA 0.282 4.633 4.350 0.001 0.000 0.307 280 T C 0.209 174.937 174.700 0.046 0.000 1.059 280 T CA -0.374 61.782 62.100 0.092 0.000 1.122 280 T CB 0.117 69.085 68.868 0.166 0.000 0.972 280 T HN 0.776 nan 8.240 nan 0.000 0.545 281 R N 5.328 125.842 120.500 0.024 0.000 2.196 281 R HA 0.238 4.579 4.340 0.001 0.000 0.340 281 R C -1.792 174.477 176.300 -0.053 0.000 1.043 281 R CA -2.589 53.484 56.100 -0.046 0.000 0.883 281 R CB 0.561 30.842 30.300 -0.032 0.000 1.078 281 R HN 0.528 nan 8.270 nan 0.000 0.462 282 P HA -0.239 nan 4.420 nan 0.000 0.218 282 P C 0.948 178.138 177.300 -0.183 0.000 1.154 282 P CA 1.951 64.845 63.100 -0.344 0.000 0.872 282 P CB 0.307 31.466 31.700 -0.901 0.000 0.790 283 A N -0.661 122.111 122.820 -0.080 0.000 2.014 283 A HA -0.185 4.135 4.320 0.001 0.000 0.218 283 A C 2.057 179.646 177.584 0.008 0.000 1.163 283 A CA 1.398 53.433 52.037 -0.003 0.000 0.652 283 A CB -0.884 18.125 19.000 0.014 0.000 0.808 283 A HN 0.222 nan 8.150 nan 0.000 0.449 284 E N -0.188 120.027 120.200 0.025 0.000 2.112 284 E HA 0.018 4.368 4.350 0.001 0.000 0.190 284 E C 2.322 179.003 176.600 0.136 0.000 0.979 284 E CA 0.678 57.119 56.400 0.068 0.000 0.814 284 E CB -0.231 29.505 29.700 0.059 0.000 0.762 284 E HN 0.590 nan 8.360 nan 0.000 0.460 285 A N 1.861 124.779 122.820 0.164 0.000 1.877 285 A HA -0.172 4.148 4.320 0.001 0.000 0.216 285 A C 2.190 179.940 177.584 0.276 0.000 1.186 285 A CA 1.016 53.231 52.037 0.296 0.000 0.620 285 A CB -0.471 18.796 19.000 0.445 0.000 0.822 285 A HN 0.103 nan 8.150 nan 0.000 0.443 286 I N 0.275 120.931 120.570 0.144 0.000 2.208 286 I HA -0.230 3.940 4.170 0.001 0.000 0.245 286 I C 2.229 178.350 176.117 0.006 0.000 1.097 286 I CA 2.263 63.593 61.300 0.049 0.000 1.363 286 I CB -1.338 36.605 38.000 -0.095 0.000 1.051 286 I HN 0.430 nan 8.210 nan 0.000 0.413 287 D N 0.298 120.714 120.400 0.026 0.000 2.092 287 D HA -0.296 4.345 4.640 0.001 0.000 0.193 287 D C 2.292 178.607 176.300 0.025 0.000 0.994 287 D CA 1.562 55.569 54.000 0.012 0.000 0.828 287 D CB -0.307 40.515 40.800 0.036 0.000 0.963 287 D HN 0.355 nan 8.370 nan 0.000 0.450 288 Y N 0.832 121.144 120.300 0.020 0.000 2.128 288 Y HA -0.144 4.407 4.550 0.001 0.000 0.284 288 Y C 2.086 177.984 175.900 -0.004 0.000 1.154 288 Y CA 1.707 59.833 58.100 0.043 0.000 1.149 288 Y CB -0.394 38.130 38.460 0.107 0.000 0.976 288 Y HN 0.063 nan 8.280 nan 0.000 0.505 289 I N -0.755 119.664 120.570 -0.251 0.000 2.179 289 I HA -0.310 3.861 4.170 0.001 0.000 0.242 289 I C 2.782 178.504 176.117 -0.658 0.000 1.088 289 I CA 1.662 62.584 61.300 -0.629 0.000 1.357 289 I CB -0.759 36.977 38.000 -0.440 0.000 1.051 289 I HN 0.274 nan 8.210 nan 0.000 0.409 290 S N 0.655 116.126 115.700 -0.381 0.000 2.368 290 S HA -0.216 4.254 4.470 0.001 0.000 0.225 290 S C 2.265 176.697 174.600 -0.280 0.000 1.030 290 S CA 1.415 59.433 58.200 -0.303 0.000 0.999 290 S CB -0.227 62.860 63.200 -0.188 0.000 0.844 290 S HN 0.294 nan 8.310 nan 0.000 0.459 291 R N -0.321 120.027 120.500 -0.254 0.000 2.092 291 R HA -0.052 4.288 4.340 0.001 0.000 0.231 291 R C 2.203 178.361 176.300 -0.236 0.000 1.119 291 R CA 1.811 57.794 56.100 -0.194 0.000 0.970 291 R CB -0.615 29.606 30.300 -0.130 0.000 0.864 291 R HN 0.426 nan 8.270 nan 0.000 0.440 292 T N 0.998 115.320 114.554 -0.387 0.000 2.821 292 T HA -0.051 4.299 4.350 0.001 0.000 0.267 292 T C 1.804 176.365 174.700 -0.231 0.000 1.046 292 T CA 1.090 62.989 62.100 -0.335 0.000 1.139 292 T CB -0.050 68.514 68.868 -0.506 0.000 0.871 292 T HN 0.172 nan 8.240 nan 0.000 0.454 293 I N 1.239 121.610 120.570 -0.331 0.000 2.179 293 I HA -0.195 3.976 4.170 0.001 0.000 0.242 293 I C 2.730 178.729 176.117 -0.195 0.000 1.088 293 I CA 1.138 62.224 61.300 -0.357 0.000 1.357 293 I CB -0.754 36.853 38.000 -0.655 0.000 1.051 293 I HN 0.236 nan 8.210 nan 0.000 0.409 294 T N 0.326 114.771 114.554 -0.181 0.000 2.665 294 T HA -0.234 4.117 4.350 0.001 0.000 0.268 294 T C 1.885 176.549 174.700 -0.060 0.000 1.035 294 T CA 1.326 63.360 62.100 -0.109 0.000 1.151 294 T CB -0.220 68.585 68.868 -0.104 0.000 0.862 294 T HN 0.316 nan 8.240 nan 0.000 0.438 295 Q N 0.623 120.388 119.800 -0.057 0.000 2.119 295 Q HA 0.116 4.456 4.340 0.001 0.000 0.201 295 Q C 2.485 178.497 176.000 0.022 0.000 0.972 295 Q CA 0.905 56.700 55.803 -0.014 0.000 0.847 295 Q CB -0.623 28.111 28.738 -0.006 0.000 0.903 295 Q HN 0.506 nan 8.270 nan 0.000 0.433 296 L N 0.785 122.028 121.223 0.032 0.000 2.201 296 L HA -0.147 4.193 4.340 0.001 0.000 0.212 296 L C 2.268 179.205 176.870 0.112 0.000 1.105 296 L CA 0.798 55.700 54.840 0.102 0.000 0.775 296 L CB -0.226 41.938 42.059 0.175 0.000 0.913 296 L HN 0.136 nan 8.230 nan 0.000 0.440 297 E N 1.062 121.313 120.200 0.085 0.000 2.072 297 E HA -0.162 4.188 4.350 0.001 0.000 0.190 297 E C 1.464 178.088 176.600 0.040 0.000 0.982 297 E CA 1.028 57.473 56.400 0.076 0.000 0.803 297 E CB 0.003 29.730 29.700 0.044 0.000 0.755 297 E HN 0.574 nan 8.360 nan 0.000 0.453 298 K N -0.094 120.319 120.400 0.022 0.000 2.577 298 K HA 0.328 4.648 4.320 0.001 0.000 0.210 298 K C 0.681 177.296 176.600 0.025 0.000 1.048 298 K CA 0.373 56.669 56.287 0.015 0.000 1.188 298 K CB 0.009 32.509 32.500 0.000 0.000 0.910 298 K HN -0.008 nan 8.250 nan 0.000 0.483 299 G N 1.478 110.302 108.800 0.040 0.000 2.395 299 G HA2 -0.281 3.679 3.960 0.001 0.000 0.292 299 G HA3 -0.281 3.679 3.960 0.001 0.000 0.292 299 G C -0.636 174.289 174.900 0.042 0.000 0.953 299 G CA 0.434 45.562 45.100 0.046 0.000 1.207 299 G HN 0.607 nan 8.290 nan 0.000 0.503 300 E N -0.336 119.891 120.200 0.044 0.000 2.316 300 E HA 0.432 4.783 4.350 0.001 0.000 0.258 300 E C -2.328 174.308 176.600 0.059 0.000 0.952 300 E CA -2.159 54.266 56.400 0.042 0.000 0.818 300 E CB 1.426 31.143 29.700 0.029 0.000 1.260 300 E HN 0.104 nan 8.360 nan 0.000 0.416 301 P HA 0.010 nan 4.420 nan 0.000 0.268 301 P C -0.990 176.369 177.300 0.098 0.000 1.205 301 P CA -0.022 63.124 63.100 0.077 0.000 0.771 301 P CB 0.428 32.167 31.700 0.064 0.000 0.858 302 V N -0.571 119.429 119.914 0.143 0.000 2.925 302 V HA 0.850 4.971 4.120 0.001 0.000 0.311 302 V C -0.241 176.007 176.094 0.258 0.000 1.104 302 V CA -0.770 61.651 62.300 0.201 0.000 0.954 302 V CB 1.794 33.773 31.823 0.261 0.000 1.022 302 V HN 0.645 nan 8.190 nan 0.000 0.427 303 T N -0.974 113.773 114.554 0.323 0.000 2.950 303 T HA 0.778 5.129 4.350 0.001 0.000 0.288 303 T C 1.010 175.996 174.700 0.477 0.000 1.035 303 T CA -0.037 62.258 62.100 0.325 0.000 1.028 303 T CB 1.192 70.219 68.868 0.266 0.000 1.109 303 T HN 2.635 nan 8.240 nan 0.000 0.514 304 G N 0.152 109.129 108.800 0.295 0.000 2.159 304 G HA2 -0.264 3.697 3.960 0.001 0.000 0.256 304 G HA3 -0.264 3.697 3.960 0.001 0.000 0.256 304 G C -0.038 174.999 174.900 0.229 0.000 0.977 304 G CA 0.410 45.662 45.100 0.253 0.000 0.652 304 G HN 1.074 nan 8.290 nan 0.000 0.531 305 Q N 0.028 119.881 119.800 0.087 0.000 2.373 305 Q HA 0.499 4.840 4.340 0.001 0.000 0.255 305 Q C 0.172 176.020 176.000 -0.253 0.000 0.980 305 Q CA -0.340 55.236 55.803 -0.378 0.000 0.882 305 Q CB 0.941 29.376 28.738 -0.505 0.000 1.249 305 Q HN 0.235 nan 8.270 nan 0.000 0.438 306 V N 4.094 123.811 119.914 -0.329 0.000 2.407 306 V HA 0.073 4.193 4.120 0.001 0.000 0.278 306 V C -0.173 175.788 176.094 -0.222 0.000 1.037 306 V CA -0.483 61.694 62.300 -0.205 0.000 0.900 306 V CB 1.447 33.182 31.823 -0.147 0.000 0.983 306 V HN 0.797 nan 8.190 nan 0.000 0.459 307 D N 5.187 125.458 120.400 -0.215 0.000 2.422 307 D HA 0.124 4.764 4.640 0.001 0.000 0.227 307 D C 1.265 177.441 176.300 -0.207 0.000 1.190 307 D CA -0.488 53.385 54.000 -0.213 0.000 0.905 307 D CB 0.775 41.434 40.800 -0.235 0.000 1.034 307 D HN 0.648 nan 8.370 nan 0.000 0.507 308 R N 2.737 123.142 120.500 -0.158 0.000 2.313 308 R HA 0.175 4.516 4.340 0.001 0.000 0.199 308 R C 1.463 177.699 176.300 -0.106 0.000 0.958 308 R CA 0.287 56.314 56.100 -0.122 0.000 1.047 308 R CB 0.025 30.266 30.300 -0.098 0.000 0.955 308 R HN 0.226 nan 8.270 nan 0.000 0.481 309 A N 2.992 125.741 122.820 -0.117 0.000 1.872 309 A HA -0.176 4.145 4.320 0.001 0.000 0.214 309 A C 2.242 179.765 177.584 -0.102 0.000 1.187 309 A CA 1.252 53.232 52.037 -0.095 0.000 0.614 309 A CB -0.353 18.592 19.000 -0.092 0.000 0.826 309 A HN 0.523 nan 8.150 nan 0.000 0.442 310 R N -1.600 118.804 120.500 -0.160 0.000 2.153 310 R HA 0.255 4.596 4.340 0.001 0.000 0.218 310 R C 1.273 177.504 176.300 -0.116 0.000 1.072 310 R CA 1.138 57.130 56.100 -0.179 0.000 0.990 310 R CB -0.495 29.595 30.300 -0.349 0.000 0.889 310 R HN 0.925 nan 8.270 nan 0.000 0.452 311 G N -0.037 108.688 108.800 -0.125 0.000 2.141 311 G HA2 -0.275 3.685 3.960 0.001 0.000 0.231 311 G HA3 -0.275 3.685 3.960 0.001 0.000 0.231 311 G C -0.238 174.724 174.900 0.104 0.000 0.984 311 G CA 0.341 45.438 45.100 -0.004 0.000 0.660 311 G HN 0.649 nan 8.290 nan 0.000 0.525 312 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 312 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 312 Y CA 0.000 58.084 58.100 -0.027 0.000 1.940 312 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 312 Y HN 0.000 nan 8.280 nan 0.000 0.758