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 2p0w_1_B DATA FIRST_RESID 18 DATA SEQUENCE GSKKLAEYKC NTNTAIELKL VRFPEDLEND IRTFFPEYTH QLFGDDETAF DATA SEQUENCE GYKGLKILLY YIAGSLSTMF RVEYASKVDE NFDCVEADDV EGKIRQIIPP DATA SEQUENCE GFCTNTNDFL SLLEKEVDFK PFGTLLHTYS VLXXXXXENF TFQIYKADMT DATA SEQUENCE CRGFREYHER LQTFLMWFIE TASFIDVDDE RWHYFLVFEK YNKDGATLFA DATA SEQUENCE TVGYMTVYNY YVYPDKTRPR VSQMLILTPF QGQGHGAQLL ETVHRYYTEF DATA SEQUENCE PTVLDITAED PSKSYVKLRD FVLVKLCQDL PCFSREKLMQ GFNEDMAIEA DATA SEQUENCE QQKFKINKQH ARRVYEILRL LV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 18 G C 0.000 174.907 174.900 0.012 0.000 0.946 18 G CA 0.000 45.119 45.100 0.032 0.000 0.502 19 S N 0.793 116.499 115.700 0.010 0.000 2.843 19 S HA 0.220 4.690 4.470 -0.001 0.000 0.249 19 S C 0.699 175.300 174.600 0.001 0.000 1.047 19 S CA -0.513 57.691 58.200 0.007 0.000 1.042 19 S CB 0.187 63.396 63.200 0.015 0.000 0.936 19 S HN 0.558 nan 8.310 nan 0.000 0.531 20 K N 2.055 122.437 120.400 -0.030 0.000 2.469 20 K HA 0.097 4.416 4.320 -0.001 0.000 0.274 20 K C -0.114 176.498 176.600 0.019 0.000 0.983 20 K CA 0.384 56.647 56.287 -0.041 0.000 0.974 20 K CB 0.391 32.748 32.500 -0.238 0.000 0.913 20 K HN 0.145 nan 8.250 nan 0.000 0.493 21 K N 3.433 123.886 120.400 0.088 0.000 2.171 21 K HA 0.062 4.382 4.320 -0.001 0.000 0.274 21 K C 0.856 177.564 176.600 0.182 0.000 1.110 21 K CA -0.068 56.284 56.287 0.108 0.000 0.952 21 K CB 0.153 32.711 32.500 0.098 0.000 1.309 21 K HN 0.416 nan 8.250 nan 0.000 0.414 22 L N 1.699 123.010 121.223 0.147 0.000 2.465 22 L HA -0.137 4.203 4.340 -0.001 0.000 0.224 22 L C 2.206 179.253 176.870 0.295 0.000 1.145 22 L CA 0.492 55.470 54.840 0.231 0.000 0.834 22 L CB -0.288 41.896 42.059 0.207 0.000 0.944 22 L HN 0.683 nan 8.230 nan 0.000 0.451 23 A N 0.351 123.286 122.820 0.192 0.000 1.972 23 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 23 A C 2.069 179.734 177.584 0.134 0.000 1.169 23 A CA 1.437 53.562 52.037 0.147 0.000 0.635 23 A CB -0.289 18.764 19.000 0.089 0.000 0.810 23 A HN 0.493 nan 8.150 nan 0.000 0.446 24 E N -1.796 118.493 120.200 0.148 0.000 2.418 24 E HA -0.108 4.242 4.350 -0.001 0.000 0.197 24 E C 0.237 176.765 176.600 -0.120 0.000 1.026 24 E CA 0.690 57.103 56.400 0.022 0.000 0.862 24 E CB -0.161 29.536 29.700 -0.005 0.000 0.799 24 E HN 0.875 nan 8.360 nan 0.000 0.518 25 Y N 0.589 120.873 120.300 -0.027 0.000 2.625 25 Y HA 0.218 4.768 4.550 -0.001 0.000 0.285 25 Y C 0.324 176.162 175.900 -0.103 0.000 1.168 25 Y CA -0.261 57.745 58.100 -0.156 0.000 1.250 25 Y CB 0.585 38.836 38.460 -0.347 0.000 1.130 25 Y HN -0.237 nan 8.280 nan 0.000 0.526 26 K N 0.857 121.347 120.400 0.150 0.000 2.323 26 K HA 0.597 4.917 4.320 -0.001 0.000 0.259 26 K C -1.662 174.974 176.600 0.060 0.000 0.947 26 K CA -0.408 55.988 56.287 0.181 0.000 0.819 26 K CB 0.909 33.545 32.500 0.228 0.000 1.109 26 K HN 0.100 nan 8.250 nan 0.000 0.429 27 C N 2.945 122.262 119.300 0.029 0.000 2.441 27 C HA 0.318 4.778 4.460 -0.001 0.000 0.318 27 C C -0.155 174.795 174.990 -0.066 0.000 1.222 27 C CA -1.256 57.739 59.018 -0.039 0.000 1.474 27 C CB 0.975 28.671 27.740 -0.074 0.000 2.125 27 C HN 0.823 nan 8.230 nan 0.000 0.479 28 N N 1.664 120.321 118.700 -0.071 0.000 2.429 28 N HA 0.009 4.749 4.740 -0.001 0.000 0.271 28 N C 1.389 176.813 175.510 -0.144 0.000 1.272 28 N CA 0.372 53.371 53.050 -0.084 0.000 0.921 28 N CB 1.019 39.461 38.487 -0.075 0.000 1.128 28 N HN 0.875 nan 8.380 nan 0.000 0.481 29 T N 0.808 115.248 114.554 -0.189 0.000 2.995 29 T HA -0.060 4.290 4.350 -0.001 0.000 0.269 29 T C 1.212 175.792 174.700 -0.200 0.000 1.091 29 T CA 0.796 62.707 62.100 -0.316 0.000 1.128 29 T CB -0.076 68.420 68.868 -0.620 0.000 0.891 29 T HN 0.363 nan 8.240 nan 0.000 0.492 30 N N 1.761 120.398 118.700 -0.106 0.000 2.309 30 N HA -0.032 4.708 4.740 -0.001 0.000 0.182 30 N C 1.981 177.451 175.510 -0.067 0.000 1.018 30 N CA 1.702 54.708 53.050 -0.074 0.000 0.876 30 N CB -0.425 38.036 38.487 -0.044 0.000 0.972 30 N HN 0.801 nan 8.380 nan 0.000 0.434 31 T N -3.906 110.578 114.554 -0.116 0.000 3.014 31 T HA 0.392 4.741 4.350 -0.001 0.000 0.250 31 T C 1.766 176.443 174.700 -0.038 0.000 1.060 31 T CA 0.293 62.291 62.100 -0.169 0.000 1.040 31 T CB 0.056 68.767 68.868 -0.262 0.000 0.971 31 T HN 0.086 nan 8.240 nan 0.000 0.497 32 A N 1.460 124.227 122.820 -0.089 0.000 1.970 32 A HA 0.407 4.726 4.320 -0.001 0.000 0.216 32 A C 1.089 178.614 177.584 -0.100 0.000 1.170 32 A CA 0.147 52.123 52.037 -0.101 0.000 0.645 32 A CB -0.565 18.325 19.000 -0.185 0.000 0.816 32 A HN 0.605 nan 8.150 nan 0.000 0.447 33 I N 1.581 122.059 120.570 -0.154 0.000 2.379 33 I HA 0.097 4.267 4.170 -0.001 0.000 0.290 33 I C -0.496 175.493 176.117 -0.213 0.000 1.063 33 I CA 0.160 61.301 61.300 -0.265 0.000 1.351 33 I CB 0.662 38.326 38.000 -0.560 0.000 1.410 33 I HN 0.278 nan 8.210 nan 0.000 0.505 34 E N 7.768 127.828 120.200 -0.233 0.000 2.114 34 E HA 0.483 4.832 4.350 -0.001 0.000 0.266 34 E C -1.047 175.389 176.600 -0.274 0.000 0.896 34 E CA -0.579 55.631 56.400 -0.316 0.000 0.750 34 E CB 1.792 31.427 29.700 -0.109 0.000 1.121 34 E HN 0.479 nan 8.360 nan 0.000 0.413 35 L N 2.943 123.849 121.223 -0.529 0.000 2.322 35 L HA 0.543 4.882 4.340 -0.001 0.000 0.279 35 L C 0.029 176.600 176.870 -0.498 0.000 1.036 35 L CA -0.649 53.904 54.840 -0.478 0.000 0.807 35 L CB 0.996 42.558 42.059 -0.828 0.000 1.226 35 L HN 0.297 nan 8.230 nan 0.000 0.433 36 K N 3.444 123.788 120.400 -0.093 0.000 2.498 36 K HA 0.619 4.939 4.320 -0.001 0.000 0.254 36 K C -1.555 175.225 176.600 0.299 0.000 0.933 36 K CA -0.692 55.578 56.287 -0.029 0.000 0.806 36 K CB 2.824 35.072 32.500 -0.421 0.000 1.301 36 K HN 0.396 nan 8.250 nan 0.000 0.432 37 L N 2.603 124.041 121.223 0.359 0.000 2.287 37 L HA 0.476 4.815 4.340 -0.001 0.000 0.287 37 L C -0.732 176.259 176.870 0.201 0.000 1.022 37 L CA -1.115 53.931 54.840 0.344 0.000 0.814 37 L CB 1.580 43.833 42.059 0.324 0.000 1.217 37 L HN 0.227 nan 8.230 nan 0.000 0.420 38 V N 4.383 124.429 119.914 0.220 0.000 2.357 38 V HA 0.386 4.506 4.120 -0.001 0.000 0.284 38 V C 0.638 176.747 176.094 0.025 0.000 1.018 38 V CA -0.420 61.969 62.300 0.149 0.000 0.841 38 V CB 1.479 33.486 31.823 0.306 0.000 0.991 38 V HN 0.746 nan 8.190 nan 0.000 0.437 39 R N 2.722 123.170 120.500 -0.086 0.000 2.167 39 R HA 0.349 4.689 4.340 -0.001 0.000 0.201 39 R C -0.459 175.487 176.300 -0.590 0.000 1.024 39 R CA 0.703 56.567 56.100 -0.393 0.000 1.053 39 R CB 0.457 30.333 30.300 -0.707 0.000 0.987 39 R HN 0.526 nan 8.270 nan 0.000 0.493 40 F N -0.417 119.558 119.950 0.041 0.000 2.563 40 F HA 0.349 4.875 4.527 -0.001 0.000 0.316 40 F C -1.757 174.073 175.800 0.050 0.000 1.076 40 F CA -2.900 55.130 58.000 0.051 0.000 0.921 40 F CB 1.604 40.629 39.000 0.042 0.000 1.209 40 F HN -0.306 nan 8.300 nan 0.000 0.462 41 P HA -0.211 nan 4.420 nan 0.000 0.216 41 P C 1.317 178.703 177.300 0.144 0.000 1.150 41 P CA 1.661 64.858 63.100 0.162 0.000 0.843 41 P CB 0.067 31.846 31.700 0.132 0.000 0.787 42 E N -0.450 119.835 120.200 0.142 0.000 2.265 42 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 42 E C 0.963 177.605 176.600 0.071 0.000 0.996 42 E CA 1.133 57.584 56.400 0.085 0.000 0.832 42 E CB -1.042 28.688 29.700 0.050 0.000 0.756 42 E HN 0.250 nan 8.360 nan 0.000 0.491 43 D N 1.573 122.035 120.400 0.104 0.000 2.182 43 D HA -0.106 4.533 4.640 -0.001 0.000 0.201 43 D C 2.145 178.431 176.300 -0.023 0.000 0.986 43 D CA 0.738 54.772 54.000 0.057 0.000 0.847 43 D CB -0.255 40.600 40.800 0.093 0.000 0.942 43 D HN 0.265 nan 8.370 nan 0.000 0.467 44 L N 0.638 121.864 121.223 0.004 0.000 2.191 44 L HA -0.128 4.212 4.340 -0.001 0.000 0.212 44 L C 1.781 178.636 176.870 -0.025 0.000 1.103 44 L CA 1.042 55.857 54.840 -0.042 0.000 0.769 44 L CB -0.148 41.963 42.059 0.087 0.000 0.908 44 L HN 0.003 nan 8.230 nan 0.000 0.438 45 E N -1.007 119.196 120.200 0.005 0.000 2.498 45 E HA 0.051 4.401 4.350 -0.001 0.000 0.203 45 E C 0.017 176.618 176.600 0.001 0.000 1.013 45 E CA -0.033 56.373 56.400 0.011 0.000 0.927 45 E CB 0.034 29.748 29.700 0.023 0.000 1.012 45 E HN 0.216 nan 8.360 nan 0.000 0.482 46 N N 2.181 120.875 118.700 -0.010 0.000 2.462 46 N HA 0.021 4.761 4.740 -0.001 0.000 0.242 46 N C 0.167 175.669 175.510 -0.013 0.000 1.010 46 N CA -0.081 52.965 53.050 -0.006 0.000 0.939 46 N CB 0.966 39.452 38.487 -0.003 0.000 1.127 46 N HN -0.259 nan 8.380 nan 0.000 0.509 47 D N 3.456 123.858 120.400 0.005 0.000 2.221 47 D HA -0.122 4.517 4.640 -0.001 0.000 0.204 47 D C 1.727 178.047 176.300 0.033 0.000 0.982 47 D CA 0.653 54.666 54.000 0.022 0.000 0.857 47 D CB 0.267 41.095 40.800 0.047 0.000 0.934 47 D HN 0.557 nan 8.370 nan 0.000 0.475 48 I N 0.808 121.392 120.570 0.023 0.000 2.264 48 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 48 I C 2.104 178.232 176.117 0.018 0.000 1.111 48 I CA 1.005 62.319 61.300 0.023 0.000 1.382 48 I CB -0.735 37.267 38.000 0.004 0.000 1.060 48 I HN 0.037 nan 8.210 nan 0.000 0.418 49 R N 0.490 120.991 120.500 0.001 0.000 2.237 49 R HA 0.003 4.343 4.340 -0.001 0.000 0.219 49 R C 0.473 176.803 176.300 0.050 0.000 1.080 49 R CA 0.350 56.455 56.100 0.007 0.000 0.995 49 R CB -0.883 29.403 30.300 -0.023 0.000 0.875 49 R HN 0.348 nan 8.270 nan 0.000 0.462 50 T N 2.824 117.367 114.554 -0.019 0.000 2.832 50 T HA 0.344 4.693 4.350 -0.001 0.000 0.296 50 T C 0.069 174.691 174.700 -0.130 0.000 0.968 50 T CA -0.210 61.791 62.100 -0.166 0.000 1.107 50 T CB 0.284 69.004 68.868 -0.246 0.000 0.916 50 T HN 0.122 nan 8.240 nan 0.000 0.517 51 F N 0.690 120.388 119.950 -0.420 0.000 2.611 51 F HA 0.896 5.423 4.527 -0.001 0.000 0.324 51 F C -1.371 174.090 175.800 -0.565 0.000 1.061 51 F CA -1.915 55.882 58.000 -0.339 0.000 0.954 51 F CB 1.232 40.224 39.000 -0.014 0.000 1.301 51 F HN 0.347 nan 8.300 nan 0.000 0.482 52 F N -0.529 119.580 119.950 0.265 0.000 2.593 52 F HA 0.666 5.192 4.527 -0.001 0.000 0.320 52 F C -2.524 173.364 175.800 0.146 0.000 1.060 52 F CA -2.689 55.346 58.000 0.058 0.000 0.940 52 F CB 1.639 40.645 39.000 0.011 0.000 1.268 52 F HN 0.193 nan 8.300 nan 0.000 0.475 53 P HA 0.080 nan 4.420 nan 0.000 0.269 53 P C 0.180 177.457 177.300 -0.039 0.000 1.209 53 P CA 0.099 63.036 63.100 -0.271 0.000 0.776 53 P CB 0.784 32.307 31.700 -0.295 0.000 0.876 54 E N 0.719 120.861 120.200 -0.097 0.000 2.318 54 E HA -0.003 4.347 4.350 -0.001 0.000 0.193 54 E C -0.164 176.158 176.600 -0.463 0.000 0.998 54 E CA 1.090 57.381 56.400 -0.183 0.000 0.859 54 E CB 0.028 29.664 29.700 -0.107 0.000 0.812 54 E HN 0.530 nan 8.360 nan 0.000 0.492 55 Y N -0.710 119.675 120.300 0.142 0.000 2.421 55 Y HA 0.222 4.772 4.550 -0.001 0.000 0.339 55 Y C 0.757 176.849 175.900 0.321 0.000 0.996 55 Y CA -0.669 57.596 58.100 0.275 0.000 1.046 55 Y CB 2.124 40.789 38.460 0.341 0.000 1.226 55 Y HN -0.172 nan 8.280 nan 0.000 0.445 56 T N -4.179 110.667 114.554 0.487 0.000 3.192 56 T HA -0.008 4.342 4.350 -0.001 0.000 0.295 56 T C 0.954 175.861 174.700 0.346 0.000 0.947 56 T CA 0.011 62.397 62.100 0.476 0.000 0.916 56 T CB -0.422 68.720 68.868 0.456 0.000 1.169 56 T HN 0.837 nan 8.240 nan 0.000 0.540 57 H N 1.428 120.648 119.070 0.249 0.000 2.491 57 H HA 0.061 4.616 4.556 -0.001 0.000 0.290 57 H C 1.462 176.836 175.328 0.075 0.000 1.050 57 H CA 1.024 57.172 56.048 0.166 0.000 1.309 57 H CB -0.193 29.659 29.762 0.151 0.000 1.392 57 H HN 0.439 nan 8.280 nan 0.000 0.554 58 Q N -0.258 119.189 119.800 -0.589 0.000 2.297 58 Q HA -0.008 4.332 4.340 -0.001 0.000 0.204 58 Q C 1.604 177.431 176.000 -0.288 0.000 0.962 58 Q CA 0.682 56.221 55.803 -0.439 0.000 0.879 58 Q CB 0.308 28.735 28.738 -0.519 0.000 0.947 58 Q HN 0.314 nan 8.270 nan 0.000 0.462 59 L N -2.060 119.007 121.223 -0.260 0.000 2.547 59 L HA 0.150 4.489 4.340 -0.001 0.000 0.218 59 L C 0.648 177.180 176.870 -0.564 0.000 1.048 59 L CA 1.068 55.636 54.840 -0.454 0.000 0.859 59 L CB 0.488 42.213 42.059 -0.558 0.000 1.128 59 L HN 0.012 nan 8.230 nan 0.000 0.483 60 F N -0.061 119.918 119.950 0.049 0.000 2.698 60 F HA 0.619 5.145 4.527 -0.001 0.000 0.304 60 F C 1.171 177.019 175.800 0.081 0.000 1.108 60 F CA -0.066 57.978 58.000 0.073 0.000 1.263 60 F CB -0.181 38.872 39.000 0.088 0.000 1.013 60 F HN 0.063 nan 8.300 nan 0.000 0.532 61 G N 0.503 109.403 108.800 0.166 0.000 2.829 61 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.628 61 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.628 61 G C 0.379 175.397 174.900 0.195 0.000 1.412 61 G CA -0.296 44.891 45.100 0.146 0.000 0.864 61 G HN 0.150 nan 8.290 nan 0.000 0.544 62 D N -0.005 120.488 120.400 0.155 0.000 2.182 62 D HA -0.083 4.556 4.640 -0.001 0.000 0.201 62 D C 1.784 178.158 176.300 0.123 0.000 0.986 62 D CA 1.592 55.677 54.000 0.142 0.000 0.847 62 D CB -0.048 40.803 40.800 0.086 0.000 0.942 62 D HN 0.479 nan 8.370 nan 0.000 0.467 63 D N 0.630 121.099 120.400 0.114 0.000 2.312 63 D HA -0.075 4.564 4.640 -0.001 0.000 0.211 63 D C 0.210 176.578 176.300 0.113 0.000 0.964 63 D CA 0.262 54.320 54.000 0.097 0.000 0.877 63 D CB -0.104 40.747 40.800 0.085 0.000 0.924 63 D HN 0.327 nan 8.370 nan 0.000 0.515 64 E N 0.321 120.623 120.200 0.169 0.000 2.210 64 E HA -0.168 4.182 4.350 -0.001 0.000 0.201 64 E C -0.447 176.210 176.600 0.095 0.000 1.339 64 E CA 0.558 57.067 56.400 0.181 0.000 0.699 64 E CB -1.698 28.094 29.700 0.153 0.000 1.126 64 E HN 0.376 nan 8.360 nan 0.000 0.355 65 T N -2.916 111.712 114.554 0.123 0.000 2.903 65 T HA 0.796 5.146 4.350 -0.001 0.000 0.299 65 T C -0.468 174.294 174.700 0.103 0.000 1.093 65 T CA -0.437 61.699 62.100 0.060 0.000 1.002 65 T CB 2.384 71.305 68.868 0.089 0.000 1.127 65 T HN 0.383 nan 8.240 nan 0.000 0.488 66 A N 1.794 124.627 122.820 0.022 0.000 2.355 66 A HA 0.791 5.111 4.320 -0.001 0.000 0.317 66 A C -1.231 176.484 177.584 0.219 0.000 1.094 66 A CA -0.844 51.264 52.037 0.118 0.000 0.764 66 A CB 1.056 19.989 19.000 -0.111 0.000 1.230 66 A HN 0.915 nan 8.150 nan 0.000 0.448 67 F N 1.852 121.896 119.950 0.158 0.000 2.450 67 F HA 0.607 5.133 4.527 -0.001 0.000 0.332 67 F C 0.960 176.811 175.800 0.085 0.000 1.093 67 F CA 0.656 58.728 58.000 0.119 0.000 1.003 67 F CB 1.909 40.954 39.000 0.075 0.000 1.151 67 F HN 1.194 nan 8.300 nan 0.000 0.474 68 G N 3.142 111.155 108.800 -1.312 0.000 2.205 68 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.180 68 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.180 68 G C -1.019 173.332 174.900 -0.914 0.000 1.004 68 G CA -0.268 44.010 45.100 -1.371 0.000 0.670 68 G HN 0.659 nan 8.290 nan 0.000 0.496 69 Y N 0.292 120.424 120.300 -0.280 0.000 2.425 69 Y HA 0.709 5.258 4.550 -0.000 0.000 0.344 69 Y C 0.221 175.895 175.900 -0.378 0.000 0.969 69 Y CA -1.006 56.942 58.100 -0.254 0.000 1.052 69 Y CB 1.993 40.301 38.460 -0.254 0.000 1.215 69 Y HN 0.080 nan 8.280 nan 0.000 0.451 70 K N 0.928 121.084 120.400 -0.406 0.000 2.182 70 K HA 0.562 4.881 4.320 -0.001 0.000 0.262 70 K C 0.507 177.013 176.600 -0.157 0.000 0.957 70 K CA -0.071 55.910 56.287 -0.509 0.000 0.842 70 K CB 1.152 33.093 32.500 -0.932 0.000 1.099 70 K HN 0.941 nan 8.250 nan 0.000 0.438 71 G N 3.224 111.946 108.800 -0.129 0.000 2.246 71 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.273 71 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.273 71 G C -0.367 174.523 174.900 -0.018 0.000 1.055 71 G CA 0.198 45.263 45.100 -0.059 0.000 0.851 71 G HN 0.500 nan 8.290 nan 0.000 0.500 72 L N 0.104 121.308 121.223 -0.032 0.000 2.462 72 L HA 0.591 4.931 4.340 -0.001 0.000 0.272 72 L C 0.387 177.205 176.870 -0.087 0.000 1.166 72 L CA 0.374 55.183 54.840 -0.052 0.000 0.880 72 L CB 0.415 42.407 42.059 -0.111 0.000 1.142 72 L HN 0.235 nan 8.230 nan 0.000 0.473 73 K N 6.606 126.947 120.400 -0.099 0.000 2.507 73 K HA 0.480 4.799 4.320 -0.001 0.000 0.252 73 K C -1.219 175.292 176.600 -0.149 0.000 0.943 73 K CA -0.433 55.789 56.287 -0.108 0.000 0.808 73 K CB 1.662 34.109 32.500 -0.089 0.000 1.142 73 K HN 0.512 nan 8.250 nan 0.000 0.426 74 I N 5.122 125.604 120.570 -0.147 0.000 2.307 74 I HA 0.222 4.391 4.170 -0.001 0.000 0.287 74 I C -0.401 175.632 176.117 -0.139 0.000 1.054 74 I CA -0.599 60.634 61.300 -0.112 0.000 1.218 74 I CB 0.507 38.456 38.000 -0.086 0.000 1.398 74 I HN 0.335 nan 8.210 nan 0.000 0.475 75 L N 7.468 128.567 121.223 -0.206 0.000 2.265 75 L HA 0.498 4.838 4.340 -0.001 0.000 0.288 75 L C -0.453 176.222 176.870 -0.325 0.000 1.058 75 L CA -0.433 54.166 54.840 -0.403 0.000 0.809 75 L CB 0.908 42.515 42.059 -0.753 0.000 1.179 75 L HN 0.504 nan 8.230 nan 0.000 0.429 76 L N 4.667 125.733 121.223 -0.260 0.000 2.442 76 L HA 0.420 4.759 4.340 -0.001 0.000 0.261 76 L C -1.134 175.711 176.870 -0.042 0.000 1.000 76 L CA -0.495 54.224 54.840 -0.202 0.000 0.882 76 L CB 0.961 42.974 42.059 -0.075 0.000 1.207 76 L HN 0.402 nan 8.230 nan 0.000 0.443 77 Y N 1.651 121.682 120.300 -0.449 0.000 2.360 77 Y HA 0.480 5.029 4.550 -0.001 0.000 0.337 77 Y C -0.452 175.239 175.900 -0.350 0.000 1.039 77 Y CA -1.507 56.380 58.100 -0.354 0.000 1.109 77 Y CB 1.285 39.357 38.460 -0.647 0.000 1.201 77 Y HN 0.262 nan 8.280 nan 0.000 0.458 78 Y N 2.518 123.068 120.300 0.417 0.000 2.376 78 Y HA 0.466 5.016 4.550 -0.001 0.000 0.340 78 Y C 0.186 176.375 175.900 0.482 0.000 0.965 78 Y CA -0.951 57.433 58.100 0.472 0.000 1.078 78 Y CB 1.370 40.098 38.460 0.446 0.000 1.193 78 Y HN 0.396 nan 8.280 nan 0.000 0.452 79 I N 2.889 123.743 120.570 0.474 0.000 2.710 79 I HA -0.044 4.126 4.170 -0.001 0.000 0.286 79 I C 1.313 177.543 176.117 0.188 0.000 1.181 79 I CA 0.266 61.668 61.300 0.170 0.000 1.430 79 I CB 1.061 39.013 38.000 -0.080 0.000 1.367 79 I HN 0.937 nan 8.210 nan 0.000 0.577 80 A N 5.545 128.449 122.820 0.140 0.000 1.940 80 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 80 A C 2.019 179.700 177.584 0.162 0.000 1.176 80 A CA 2.094 54.228 52.037 0.162 0.000 0.631 80 A CB -0.868 18.173 19.000 0.067 0.000 0.814 80 A HN 0.951 nan 8.150 nan 0.000 0.446 81 G N -0.762 108.064 108.800 0.043 0.000 2.695 81 G HA2 0.051 4.011 3.960 -0.001 0.000 0.219 81 G HA3 0.051 4.011 3.960 -0.001 0.000 0.219 81 G C 1.859 176.288 174.900 -0.785 0.000 1.295 81 G CA 1.192 46.161 45.100 -0.219 0.000 0.882 81 G HN 0.849 nan 8.290 nan 0.000 0.570 82 S N 0.619 115.601 115.700 -1.197 0.000 2.440 82 S HA -0.070 4.400 4.470 -0.001 0.000 0.238 82 S C 1.517 176.166 174.600 0.081 0.000 1.010 82 S CA 1.243 59.072 58.200 -0.619 0.000 0.972 82 S CB -0.427 62.648 63.200 -0.208 0.000 0.774 82 S HN 0.733 nan 8.310 nan 0.000 0.501 83 L N 0.170 121.464 121.223 0.118 0.000 4.232 83 L HA -0.179 4.161 4.340 -0.001 0.000 0.415 83 L C 0.124 177.212 176.870 0.363 0.000 1.168 83 L CA 0.091 55.135 54.840 0.339 0.000 0.966 83 L CB -2.900 39.315 42.059 0.261 0.000 2.052 83 L HN 0.244 nan 8.230 nan 0.000 0.887 84 S N 0.160 115.997 115.700 0.228 0.000 2.563 84 S HA 0.200 4.670 4.470 -0.001 0.000 0.294 84 S C 0.729 175.507 174.600 0.296 0.000 1.279 84 S CA 0.416 58.741 58.200 0.209 0.000 1.069 84 S CB 0.711 63.982 63.200 0.119 0.000 0.828 84 S HN 0.257 nan 8.310 nan 0.000 0.497 85 T N 4.344 119.038 114.554 0.233 0.000 2.823 85 T HA 0.445 4.794 4.350 -0.001 0.000 0.279 85 T C -0.229 174.565 174.700 0.156 0.000 0.998 85 T CA -0.510 61.623 62.100 0.056 0.000 0.994 85 T CB 1.138 69.945 68.868 -0.102 0.000 0.960 85 T HN 0.572 nan 8.240 nan 0.000 0.448 86 M N 4.326 123.873 119.600 -0.088 0.000 2.268 86 M HA 0.622 5.102 4.480 -0.001 0.000 0.344 86 M C -1.823 174.339 176.300 -0.230 0.000 1.106 86 M CA -0.862 54.333 55.300 -0.174 0.000 1.010 86 M CB 0.786 33.051 32.600 -0.558 0.000 1.649 86 M HN 0.623 nan 8.290 nan 0.000 0.443 87 F N 5.827 125.598 119.950 -0.298 0.000 2.507 87 F HA 0.637 5.163 4.527 -0.001 0.000 0.328 87 F C -1.486 174.123 175.800 -0.318 0.000 1.136 87 F CA -0.682 57.048 58.000 -0.449 0.000 0.930 87 F CB 1.105 39.630 39.000 -0.791 0.000 1.166 87 F HN 0.595 nan 8.300 nan 0.000 0.436 88 R N 4.494 124.571 120.500 -0.706 0.000 2.673 88 R HA 0.691 5.030 4.340 -0.001 0.000 0.281 88 R C -1.793 174.122 176.300 -0.642 0.000 0.991 88 R CA -1.189 54.482 56.100 -0.715 0.000 0.896 88 R CB 2.684 32.711 30.300 -0.454 0.000 1.201 88 R HN 0.429 nan 8.270 nan 0.000 0.457 89 V N 2.802 122.382 119.914 -0.558 0.000 2.347 89 V HA 0.312 4.431 4.120 -0.001 0.000 0.280 89 V C -0.201 175.762 176.094 -0.220 0.000 1.021 89 V CA -0.513 61.595 62.300 -0.321 0.000 0.847 89 V CB 1.427 33.093 31.823 -0.261 0.000 0.990 89 V HN 0.727 nan 8.190 nan 0.000 0.444 90 E N 4.373 124.457 120.200 -0.192 0.000 2.263 90 E HA 0.793 5.143 4.350 -0.001 0.000 0.264 90 E C -1.639 174.908 176.600 -0.088 0.000 0.923 90 E CA -0.718 55.543 56.400 -0.233 0.000 0.802 90 E CB 2.862 32.428 29.700 -0.222 0.000 1.228 90 E HN 0.721 nan 8.360 nan 0.000 0.417 91 Y N -2.654 117.595 120.300 -0.085 0.000 2.641 91 Y HA 0.588 5.137 4.550 -0.001 0.000 0.333 91 Y C -0.077 175.804 175.900 -0.033 0.000 1.174 91 Y CA -0.987 57.085 58.100 -0.045 0.000 1.057 91 Y CB 0.554 39.050 38.460 0.059 0.000 1.322 91 Y HN 0.447 nan 8.280 nan 0.000 0.457 92 A N 1.236 124.135 122.820 0.131 0.000 1.935 92 A HA 0.436 4.755 4.320 -0.001 0.000 0.214 92 A C 0.650 178.335 177.584 0.168 0.000 1.178 92 A CA 1.368 53.442 52.037 0.061 0.000 0.640 92 A CB -0.678 18.323 19.000 0.002 0.000 0.825 92 A HN 1.308 nan 8.150 nan 0.000 0.447 93 S N -1.939 113.925 115.700 0.273 0.000 2.615 93 S HA 0.646 5.116 4.470 -0.001 0.000 0.269 93 S C -0.995 173.726 174.600 0.202 0.000 1.161 93 S CA -0.754 57.620 58.200 0.290 0.000 0.817 93 S CB 1.632 64.946 63.200 0.189 0.000 1.131 93 S HN 0.379 nan 8.310 nan 0.000 0.467 94 K N 1.077 121.515 120.400 0.063 0.000 2.498 94 K HA 0.581 4.900 4.320 -0.001 0.000 0.254 94 K C -0.435 176.027 176.600 -0.230 0.000 0.933 94 K CA -0.885 55.237 56.287 -0.276 0.000 0.806 94 K CB 2.165 34.286 32.500 -0.631 0.000 1.301 94 K HN 0.947 nan 8.250 nan 0.000 0.432 95 V N -0.061 119.624 119.914 -0.382 0.000 3.096 95 V HA 0.367 4.487 4.120 -0.001 0.000 0.306 95 V C -0.344 175.638 176.094 -0.187 0.000 1.088 95 V CA 0.044 62.142 62.300 -0.337 0.000 1.129 95 V CB 1.174 32.782 31.823 -0.358 0.000 1.014 95 V HN 0.878 nan 8.190 nan 0.000 0.486 96 D N 1.265 121.624 120.400 -0.067 0.000 2.736 96 D HA 0.204 4.844 4.640 -0.001 0.000 0.243 96 D C 0.556 176.919 176.300 0.105 0.000 1.304 96 D CA -0.324 53.705 54.000 0.048 0.000 0.934 96 D CB 2.023 42.908 40.800 0.142 0.000 1.382 96 D HN 0.852 nan 8.370 nan 0.000 0.571 97 E N 2.635 122.868 120.200 0.055 0.000 2.147 97 E HA -0.239 4.110 4.350 -0.001 0.000 0.199 97 E C 0.721 177.329 176.600 0.014 0.000 1.005 97 E CA 1.091 57.510 56.400 0.032 0.000 0.810 97 E CB 0.208 29.917 29.700 0.015 0.000 0.736 97 E HN 0.386 nan 8.360 nan 0.000 0.460 98 N N -0.886 117.821 118.700 0.011 0.000 2.571 98 N HA -0.086 4.653 4.740 -0.001 0.000 0.189 98 N C 0.539 175.789 175.510 -0.434 0.000 1.154 98 N CA 0.826 53.773 53.050 -0.172 0.000 0.907 98 N CB 0.103 38.472 38.487 -0.196 0.000 0.977 98 N HN 0.259 nan 8.380 nan 0.000 0.449 99 F N -0.413 119.515 119.950 -0.038 0.000 2.699 99 F HA 0.238 4.764 4.527 -0.001 0.000 0.295 99 F C 1.174 176.943 175.800 -0.053 0.000 1.052 99 F CA -0.145 57.829 58.000 -0.043 0.000 1.239 99 F CB 0.613 39.584 39.000 -0.049 0.000 1.018 99 F HN -0.144 nan 8.300 nan 0.000 0.627 100 D N -1.460 119.008 120.400 0.115 0.000 2.469 100 D HA 0.139 4.779 4.640 -0.001 0.000 0.213 100 D C 0.770 177.080 176.300 0.016 0.000 1.135 100 D CA 0.512 54.533 54.000 0.036 0.000 0.834 100 D CB 0.514 41.301 40.800 -0.020 0.000 1.009 100 D HN 0.187 nan 8.370 nan 0.000 0.507 101 C N 0.597 119.903 119.300 0.010 0.000 4.473 101 C HA -0.151 4.308 4.460 -0.001 0.000 0.272 101 C C 0.679 175.673 174.990 0.007 0.000 1.434 101 C CA 0.584 59.600 59.018 -0.003 0.000 1.761 101 C CB -2.596 25.136 27.740 -0.012 0.000 1.564 101 C HN 0.353 nan 8.230 nan 0.000 0.725 102 V N -2.784 117.147 119.914 0.029 0.000 3.078 102 V HA 0.846 4.965 4.120 -0.001 0.000 0.311 102 V C -0.647 175.489 176.094 0.070 0.000 1.138 102 V CA -0.705 61.630 62.300 0.058 0.000 1.007 102 V CB 2.197 34.081 31.823 0.101 0.000 1.045 102 V HN 0.296 nan 8.190 nan 0.000 0.432 103 E N 1.208 121.460 120.200 0.085 0.000 2.207 103 E HA 0.747 5.097 4.350 -0.001 0.000 0.270 103 E C -0.042 176.603 176.600 0.074 0.000 0.927 103 E CA -0.747 55.681 56.400 0.046 0.000 0.799 103 E CB 2.076 31.799 29.700 0.039 0.000 1.172 103 E HN 1.250 nan 8.360 nan 0.000 0.404 104 A N 3.427 126.191 122.820 -0.094 0.000 2.425 104 A HA 0.093 4.412 4.320 -0.001 0.000 0.242 104 A C -0.289 177.318 177.584 0.038 0.000 1.077 104 A CA -0.283 51.614 52.037 -0.234 0.000 0.781 104 A CB 0.202 18.753 19.000 -0.748 0.000 1.020 104 A HN 0.666 nan 8.150 nan 0.000 0.494 105 D N 0.419 120.926 120.400 0.178 0.000 2.449 105 D HA 0.164 4.803 4.640 -0.001 0.000 0.236 105 D C -0.129 176.351 176.300 0.301 0.000 1.149 105 D CA 0.631 54.799 54.000 0.280 0.000 0.878 105 D CB 0.609 41.627 40.800 0.364 0.000 1.198 105 D HN 0.534 nan 8.370 nan 0.000 0.446 106 D N 1.748 122.283 120.400 0.225 0.000 2.619 106 D HA 0.043 4.683 4.640 -0.001 0.000 0.224 106 D C 0.841 177.269 176.300 0.214 0.000 1.133 106 D CA -0.268 53.851 54.000 0.199 0.000 1.017 106 D CB -0.011 40.870 40.800 0.136 0.000 1.077 106 D HN -0.014 nan 8.370 nan 0.000 0.503 107 V N 2.793 122.860 119.914 0.256 0.000 2.287 107 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 107 V C 2.179 178.430 176.094 0.262 0.000 1.053 107 V CA 1.815 64.276 62.300 0.269 0.000 1.027 107 V CB -0.375 31.491 31.823 0.073 0.000 0.646 107 V HN 0.532 nan 8.190 nan 0.000 0.447 108 E N 0.154 120.492 120.200 0.230 0.000 2.085 108 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 108 E C 2.321 179.074 176.600 0.255 0.000 0.994 108 E CA 1.307 57.908 56.400 0.334 0.000 0.801 108 E CB -0.538 29.290 29.700 0.213 0.000 0.743 108 E HN 0.661 nan 8.360 nan 0.000 0.453 109 G N 1.705 110.607 108.800 0.171 0.000 2.418 109 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 109 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 109 G C 1.472 176.402 174.900 0.049 0.000 1.158 109 G CA 0.735 45.901 45.100 0.110 0.000 0.771 109 G HN 0.110 nan 8.290 nan 0.000 0.545 110 K N -0.178 120.241 120.400 0.031 0.000 2.026 110 K HA -0.018 4.302 4.320 -0.001 0.000 0.208 110 K C 2.434 178.972 176.600 -0.103 0.000 1.048 110 K CA 0.978 57.211 56.287 -0.089 0.000 0.929 110 K CB -0.209 32.163 32.500 -0.213 0.000 0.713 110 K HN 0.199 nan 8.250 nan 0.000 0.439 111 I N 1.222 121.769 120.570 -0.039 0.000 2.286 111 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 111 I C 2.059 178.010 176.117 -0.276 0.000 1.115 111 I CA 1.405 62.591 61.300 -0.189 0.000 1.392 111 I CB -0.918 36.795 38.000 -0.478 0.000 1.065 111 I HN 0.184 nan 8.210 nan 0.000 0.418 112 R N 0.587 120.989 120.500 -0.165 0.000 2.241 112 R HA -0.156 4.183 4.340 -0.001 0.000 0.224 112 R C 2.072 178.355 176.300 -0.029 0.000 1.101 112 R CA 0.718 56.781 56.100 -0.062 0.000 0.995 112 R CB -0.218 30.151 30.300 0.115 0.000 0.870 112 R HN 0.565 nan 8.270 nan 0.000 0.463 113 Q N 0.370 120.138 119.800 -0.053 0.000 2.291 113 Q HA -0.107 4.232 4.340 -0.001 0.000 0.206 113 Q C 1.789 177.774 176.000 -0.025 0.000 0.976 113 Q CA 1.199 56.975 55.803 -0.045 0.000 0.875 113 Q CB 0.069 28.756 28.738 -0.086 0.000 0.927 113 Q HN 0.548 nan 8.270 nan 0.000 0.450 114 I N -2.997 117.538 120.570 -0.057 0.000 4.240 114 I HA 0.300 4.469 4.170 -0.001 0.000 0.331 114 I C 0.263 176.360 176.117 -0.034 0.000 1.381 114 I CA -0.596 60.718 61.300 0.024 0.000 1.136 114 I CB 0.558 38.493 38.000 -0.109 0.000 1.137 114 I HN -0.072 nan 8.210 nan 0.000 0.411 115 I N -0.129 120.381 120.570 -0.099 0.000 2.530 115 I HA 0.737 4.907 4.170 -0.001 0.000 0.297 115 I C -2.647 173.461 176.117 -0.014 0.000 1.011 115 I CA -2.275 58.962 61.300 -0.105 0.000 1.107 115 I CB 1.785 39.663 38.000 -0.203 0.000 1.285 115 I HN -0.215 nan 8.210 nan 0.000 0.436 116 P HA 0.299 nan 4.420 nan 0.000 0.272 116 P C -2.587 174.815 177.300 0.170 0.000 1.240 116 P CA -0.993 62.134 63.100 0.045 0.000 0.791 116 P CB -0.285 31.413 31.700 -0.004 0.000 0.978 117 P HA 0.084 nan 4.420 nan 0.000 0.273 117 P C 0.743 178.018 177.300 -0.041 0.000 1.250 117 P CA 0.494 63.621 63.100 0.044 0.000 0.793 117 P CB -0.012 31.682 31.700 -0.010 0.000 1.011 118 G N -0.362 108.271 108.800 -0.278 0.000 2.157 118 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.239 118 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.239 118 G C 0.068 174.879 174.900 -0.147 0.000 0.982 118 G CA -0.014 44.963 45.100 -0.206 0.000 0.650 118 G HN 0.584 nan 8.290 nan 0.000 0.527 119 F N 0.993 120.974 119.950 0.053 0.000 2.545 119 F HA 0.556 5.083 4.527 -0.001 0.000 0.348 119 F C 1.407 177.245 175.800 0.064 0.000 1.163 119 F CA -1.371 56.667 58.000 0.063 0.000 1.331 119 F CB -0.395 38.651 39.000 0.076 0.000 1.138 119 F HN 0.505 nan 8.300 nan 0.000 0.602 120 C N 0.533 119.998 119.300 0.274 0.000 2.403 120 C HA 0.753 5.212 4.460 -0.001 0.000 0.361 120 C C 1.132 176.259 174.990 0.229 0.000 1.274 120 C CA 0.211 59.343 59.018 0.190 0.000 2.433 120 C CB 0.879 28.724 27.740 0.177 0.000 2.323 120 C HN 1.092 nan 8.230 nan 0.000 0.614 121 T N -2.488 112.133 114.554 0.112 0.000 3.209 121 T HA 0.308 4.658 4.350 -0.001 0.000 0.295 121 T C -0.343 174.332 174.700 -0.042 0.000 0.977 121 T CA -0.053 62.069 62.100 0.037 0.000 0.922 121 T CB -1.085 67.809 68.868 0.044 0.000 1.152 121 T HN 1.080 nan 8.240 nan 0.000 0.527 122 N N -0.778 117.919 118.700 -0.006 0.000 2.591 122 N HA 0.353 5.092 4.740 -0.001 0.000 0.263 122 N C 0.665 176.205 175.510 0.051 0.000 1.308 122 N CA -0.294 52.749 53.050 -0.012 0.000 0.837 122 N CB 0.954 39.440 38.487 -0.001 0.000 1.548 122 N HN -0.065 nan 8.380 nan 0.000 0.493 123 T N -2.346 112.241 114.554 0.054 0.000 2.904 123 T HA -0.058 4.291 4.350 -0.001 0.000 0.267 123 T C 0.981 175.791 174.700 0.183 0.000 1.059 123 T CA 1.157 63.346 62.100 0.148 0.000 1.137 123 T CB -0.760 68.183 68.868 0.126 0.000 0.879 123 T HN 0.579 nan 8.240 nan 0.000 0.467 124 N N 1.615 120.381 118.700 0.110 0.000 2.069 124 N HA -0.139 4.601 4.740 -0.001 0.000 0.191 124 N C 1.430 176.999 175.510 0.098 0.000 1.031 124 N CA 1.474 54.578 53.050 0.090 0.000 0.852 124 N CB -0.220 38.299 38.487 0.054 0.000 1.018 124 N HN 0.367 nan 8.380 nan 0.000 0.423 125 D N 0.490 120.954 120.400 0.106 0.000 2.144 125 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 125 D C 1.585 177.976 176.300 0.150 0.000 0.978 125 D CA 0.629 54.691 54.000 0.104 0.000 0.833 125 D CB -0.372 40.483 40.800 0.093 0.000 0.961 125 D HN 0.169 nan 8.370 nan 0.000 0.470 126 F N 1.232 121.208 119.950 0.044 0.000 2.134 126 F HA -0.079 4.448 4.527 -0.001 0.000 0.299 126 F C 2.090 177.925 175.800 0.059 0.000 1.097 126 F CA 1.023 59.059 58.000 0.059 0.000 1.264 126 F CB -0.245 38.802 39.000 0.079 0.000 1.001 126 F HN -0.115 nan 8.300 nan 0.000 0.479 127 L N -1.013 120.267 121.223 0.096 0.000 2.141 127 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 127 L C 2.482 179.330 176.870 -0.036 0.000 1.094 127 L CA 1.149 55.988 54.840 -0.001 0.000 0.763 127 L CB -0.852 41.253 42.059 0.078 0.000 0.908 127 L HN 0.052 nan 8.230 nan 0.000 0.437 128 S N 0.122 115.820 115.700 -0.005 0.000 2.368 128 S HA -0.126 4.343 4.470 -0.001 0.000 0.225 128 S C 1.983 176.561 174.600 -0.037 0.000 1.030 128 S CA 1.106 59.301 58.200 -0.009 0.000 0.999 128 S CB -0.222 62.985 63.200 0.012 0.000 0.844 128 S HN 0.295 nan 8.310 nan 0.000 0.459 129 L N 0.729 121.913 121.223 -0.064 0.000 2.046 129 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 129 L C 2.360 179.144 176.870 -0.144 0.000 1.077 129 L CA 0.792 55.576 54.840 -0.093 0.000 0.747 129 L CB -0.458 41.537 42.059 -0.107 0.000 0.896 129 L HN 0.295 nan 8.230 nan 0.000 0.432 130 L N 0.115 121.198 121.223 -0.233 0.000 2.079 130 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 130 L C 2.372 179.184 176.870 -0.098 0.000 1.081 130 L CA 1.788 56.504 54.840 -0.207 0.000 0.752 130 L CB -0.511 41.407 42.059 -0.236 0.000 0.896 130 L HN 0.246 nan 8.230 nan 0.000 0.433 131 E N -0.698 119.463 120.200 -0.064 0.000 2.204 131 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 131 E C 1.805 178.390 176.600 -0.025 0.000 0.990 131 E CA 1.054 57.435 56.400 -0.031 0.000 0.821 131 E CB -0.092 29.599 29.700 -0.016 0.000 0.750 131 E HN 0.531 nan 8.360 nan 0.000 0.477 132 K N 0.540 120.924 120.400 -0.026 0.000 2.459 132 K HA -0.061 4.259 4.320 -0.001 0.000 0.193 132 K C 1.639 178.244 176.600 0.008 0.000 1.030 132 K CA 0.253 56.535 56.287 -0.007 0.000 1.026 132 K CB 0.219 32.719 32.500 0.001 0.000 0.809 132 K HN -0.056 nan 8.250 nan 0.000 0.504 133 E N 1.392 121.590 120.200 -0.002 0.000 2.204 133 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 133 E C 1.644 178.274 176.600 0.049 0.000 0.990 133 E CA 0.470 56.890 56.400 0.033 0.000 0.821 133 E CB -0.287 29.414 29.700 0.002 0.000 0.750 133 E HN 0.008 nan 8.360 nan 0.000 0.477 134 V N 0.932 120.844 119.914 -0.003 0.000 2.439 134 V HA -0.283 3.836 4.120 -0.001 0.000 0.253 134 V C 1.001 177.093 176.094 -0.003 0.000 1.074 134 V CA 2.502 64.787 62.300 -0.024 0.000 1.076 134 V CB -0.359 31.441 31.823 -0.038 0.000 0.664 134 V HN 0.270 nan 8.190 nan 0.000 0.461 135 D N -1.140 119.267 120.400 0.013 0.000 2.348 135 D HA -0.004 4.635 4.640 -0.001 0.000 0.216 135 D C 0.546 176.831 176.300 -0.027 0.000 0.970 135 D CA 0.257 54.251 54.000 -0.011 0.000 0.889 135 D CB -0.209 40.592 40.800 0.001 0.000 0.912 135 D HN 0.535 nan 8.370 nan 0.000 0.524 136 F N 2.022 121.907 119.950 -0.109 0.000 2.456 136 F HA 0.220 4.747 4.527 -0.001 0.000 0.358 136 F C 0.263 175.881 175.800 -0.304 0.000 1.095 136 F CA -0.229 57.660 58.000 -0.185 0.000 1.216 136 F CB 0.467 39.409 39.000 -0.097 0.000 1.125 136 F HN -0.429 nan 8.300 nan 0.000 0.549 137 K N 6.538 126.046 120.400 -1.487 0.000 2.385 137 K HA 0.451 4.770 4.320 -0.001 0.000 0.248 137 K C -2.733 172.447 176.600 -2.366 0.000 0.955 137 K CA -2.224 53.090 56.287 -1.621 0.000 0.816 137 K CB 1.472 33.349 32.500 -1.038 0.000 1.250 137 K HN 0.318 nan 8.250 nan 0.000 0.434 138 P HA 0.062 nan 4.420 nan 0.000 0.267 138 P C -0.639 175.655 177.300 -1.677 0.000 1.200 138 P CA 0.195 61.893 63.100 -2.337 0.000 0.772 138 P CB 0.180 30.316 31.700 -2.608 0.000 0.855 139 F N 1.522 120.936 119.950 -0.894 0.000 2.384 139 F HA 0.533 5.060 4.527 -0.001 0.000 0.338 139 F C 1.627 177.157 175.800 -0.450 0.000 1.103 139 F CA 0.801 58.450 58.000 -0.585 0.000 1.157 139 F CB 0.174 38.886 39.000 -0.480 0.000 1.167 139 F HN 0.640 nan 8.300 nan 0.000 0.529 140 G N 1.524 110.248 108.800 -0.126 0.000 2.527 140 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.227 140 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.227 140 G C -0.755 174.212 174.900 0.112 0.000 1.291 140 G CA -0.691 44.378 45.100 -0.050 0.000 0.904 140 G HN 0.719 nan 8.290 nan 0.000 0.577 141 T N 0.991 115.616 114.554 0.119 0.000 2.795 141 T HA 0.518 4.868 4.350 -0.001 0.000 0.282 141 T C 0.342 175.057 174.700 0.024 0.000 0.980 141 T CA -0.054 62.102 62.100 0.093 0.000 1.012 141 T CB 1.529 70.414 68.868 0.028 0.000 0.936 141 T HN 1.003 nan 8.240 nan 0.000 0.457 142 L N 4.763 125.893 121.223 -0.154 0.000 2.410 142 L HA 0.276 4.616 4.340 -0.001 0.000 0.273 142 L C 0.434 177.182 176.870 -0.204 0.000 1.144 142 L CA 0.440 54.946 54.840 -0.557 0.000 0.863 142 L CB -0.023 41.744 42.059 -0.487 0.000 1.140 142 L HN 0.727 nan 8.230 nan 0.000 0.463 143 L N 4.440 125.577 121.223 -0.143 0.000 2.500 143 L HA 0.289 4.629 4.340 -0.001 0.000 0.219 143 L C 0.359 177.328 176.870 0.164 0.000 1.057 143 L CA -0.154 54.724 54.840 0.063 0.000 0.854 143 L CB 0.023 42.165 42.059 0.138 0.000 1.078 143 L HN 0.680 nan 8.230 nan 0.000 0.480 144 H N -0.727 118.348 119.070 0.009 0.000 3.112 144 H HA 0.291 4.846 4.556 -0.001 0.000 0.347 144 H C -1.597 173.816 175.328 0.141 0.000 1.188 144 H CA -0.377 55.734 56.048 0.105 0.000 1.240 144 H CB 2.217 32.082 29.762 0.171 0.000 1.920 144 H HN -0.195 nan 8.280 nan 0.000 0.535 145 T N 4.491 118.898 114.554 -0.245 0.000 2.893 145 T HA 0.441 4.791 4.350 -0.001 0.000 0.293 145 T C -1.402 173.164 174.700 -0.223 0.000 1.027 145 T CA -0.628 61.364 62.100 -0.181 0.000 0.988 145 T CB 1.204 70.034 68.868 -0.064 0.000 1.043 145 T HN 0.486 nan 8.240 nan 0.000 0.461 146 Y N -1.152 119.073 120.300 -0.125 0.000 2.655 146 Y HA 0.844 5.394 4.550 -0.001 0.000 0.336 146 Y C -0.841 175.183 175.900 0.206 0.000 1.154 146 Y CA -1.186 56.914 58.100 0.000 0.000 1.055 146 Y CB 1.066 39.528 38.460 0.004 0.000 1.295 146 Y HN 0.491 nan 8.280 nan 0.000 0.465 147 S N 0.711 116.619 115.700 0.346 0.000 2.568 147 S HA 0.796 5.266 4.470 -0.001 0.000 0.293 147 S C -1.474 173.372 174.600 0.410 0.000 1.089 147 S CA -0.793 57.591 58.200 0.306 0.000 0.945 147 S CB 2.048 65.349 63.200 0.169 0.000 1.077 147 S HN 0.576 nan 8.310 nan 0.000 0.485 148 V N 3.436 123.629 119.914 0.466 0.000 2.531 148 V HA 0.440 4.560 4.120 -0.001 0.000 0.301 148 V C -0.420 175.889 176.094 0.359 0.000 1.034 148 V CA -0.820 61.733 62.300 0.422 0.000 0.865 148 V CB 1.629 33.757 31.823 0.507 0.000 0.995 148 V HN 0.674 nan 8.190 nan 0.000 0.424 156 N N 2.492 120.911 118.700 -0.468 0.000 2.346 156 N HA 0.547 5.287 4.740 -0.001 0.000 0.289 156 N C -1.615 173.592 175.510 -0.505 0.000 1.027 156 N CA -0.296 52.550 53.050 -0.341 0.000 0.864 156 N CB 0.837 39.243 38.487 -0.136 0.000 1.370 156 N HN 0.139 nan 8.380 nan 0.000 0.481 157 F N 0.911 120.905 119.950 0.073 0.000 2.443 157 F HA 0.460 4.987 4.527 -0.001 0.000 0.335 157 F C 0.545 176.262 175.800 -0.138 0.000 1.104 157 F CA -0.558 57.423 58.000 -0.032 0.000 1.013 157 F CB 2.048 41.104 39.000 0.094 0.000 1.136 157 F HN 0.169 nan 8.300 nan 0.000 0.470 158 T N 3.765 118.179 114.554 -0.233 0.000 2.823 158 T HA 0.642 4.992 4.350 -0.001 0.000 0.279 158 T C -0.994 173.298 174.700 -0.680 0.000 0.998 158 T CA -0.460 61.473 62.100 -0.280 0.000 0.994 158 T CB 0.572 69.349 68.868 -0.152 0.000 0.960 158 T HN 0.208 nan 8.240 nan 0.000 0.448 159 F N 1.351 121.126 119.950 -0.292 0.000 2.546 159 F HA 0.590 5.117 4.527 -0.001 0.000 0.320 159 F C 0.449 176.044 175.800 -0.343 0.000 1.076 159 F CA -1.012 56.747 58.000 -0.403 0.000 0.928 159 F CB 1.999 40.508 39.000 -0.819 0.000 1.189 159 F HN 0.309 nan 8.300 nan 0.000 0.465 160 Q N 2.361 122.253 119.800 0.154 0.000 2.389 160 Q HA 0.680 5.020 4.340 -0.001 0.000 0.277 160 Q C -1.435 174.775 176.000 0.350 0.000 1.082 160 Q CA -0.818 55.107 55.803 0.204 0.000 0.810 160 Q CB 3.575 32.507 28.738 0.324 0.000 1.374 160 Q HN 0.542 nan 8.270 nan 0.000 0.422 161 I N 1.794 122.504 120.570 0.232 0.000 2.433 161 I HA 0.450 4.620 4.170 -0.001 0.000 0.292 161 I C -1.222 174.957 176.117 0.102 0.000 1.001 161 I CA -0.775 60.712 61.300 0.312 0.000 1.119 161 I CB 1.128 39.349 38.000 0.368 0.000 1.289 161 I HN 0.535 nan 8.210 nan 0.000 0.438 162 Y N 3.879 124.336 120.300 0.261 0.000 2.524 162 Y HA 0.443 4.992 4.550 -0.001 0.000 0.344 162 Y C -0.126 175.838 175.900 0.107 0.000 1.012 162 Y CA -0.851 57.348 58.100 0.165 0.000 1.068 162 Y CB 2.177 40.733 38.460 0.159 0.000 1.249 162 Y HN 0.383 nan 8.280 nan 0.000 0.468 163 K N 2.020 122.474 120.400 0.089 0.000 2.265 163 K HA 0.839 5.159 4.320 -0.001 0.000 0.267 163 K C -1.339 175.128 176.600 -0.222 0.000 0.994 163 K CA -0.400 55.742 56.287 -0.241 0.000 0.860 163 K CB 0.804 33.007 32.500 -0.495 0.000 1.099 163 K HN 0.772 nan 8.250 nan 0.000 0.448 164 A N 3.516 126.137 122.820 -0.333 0.000 2.384 164 A HA 0.605 4.925 4.320 -0.001 0.000 0.312 164 A C -1.376 175.889 177.584 -0.532 0.000 1.113 164 A CA -0.719 50.997 52.037 -0.535 0.000 0.779 164 A CB 1.167 19.568 19.000 -0.997 0.000 1.307 164 A HN 0.925 nan 8.150 nan 0.000 0.436 165 D N -0.563 119.542 120.400 -0.491 0.000 2.592 165 D HA 0.393 5.033 4.640 -0.001 0.000 0.263 165 D C 0.517 176.743 176.300 -0.124 0.000 1.132 165 D CA -0.674 53.194 54.000 -0.221 0.000 0.996 165 D CB 0.452 41.229 40.800 -0.039 0.000 1.442 165 D HN 0.164 nan 8.370 nan 0.000 0.486 166 M N 0.244 119.856 119.600 0.021 0.000 2.549 166 M HA -0.041 4.438 4.480 -0.001 0.000 0.260 166 M C 1.620 177.939 176.300 0.030 0.000 1.076 166 M CA 1.267 56.598 55.300 0.052 0.000 1.090 166 M CB -1.155 31.457 32.600 0.021 0.000 1.418 166 M HN 0.774 nan 8.290 nan 0.000 0.486 167 T N -2.511 112.050 114.554 0.013 0.000 3.085 167 T HA -0.009 4.340 4.350 -0.001 0.000 0.263 167 T C 0.856 175.558 174.700 0.004 0.000 1.127 167 T CA 0.021 62.126 62.100 0.008 0.000 1.103 167 T CB -0.696 68.174 68.868 0.004 0.000 0.921 167 T HN 0.320 nan 8.240 nan 0.000 0.510 168 C N 3.322 122.618 119.300 -0.006 0.000 2.576 168 C HA 0.439 4.898 4.460 -0.001 0.000 0.401 168 C C 1.041 176.078 174.990 0.079 0.000 1.314 168 C CA -1.405 57.626 59.018 0.022 0.000 1.855 168 C CB -0.966 26.771 27.740 -0.004 0.000 2.537 168 C HN 0.623 nan 8.230 nan 0.000 0.578 169 R N 2.228 122.779 120.500 0.086 0.000 2.538 169 R HA 0.336 4.676 4.340 -0.001 0.000 0.282 169 R C 1.346 177.763 176.300 0.195 0.000 1.009 169 R CA 1.366 57.523 56.100 0.095 0.000 1.063 169 R CB -0.107 30.229 30.300 0.060 0.000 0.945 169 R HN 1.170 nan 8.270 nan 0.000 0.414 170 G N 3.886 112.770 108.800 0.139 0.000 2.234 170 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.260 170 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.260 170 G C 0.431 175.305 174.900 -0.043 0.000 0.987 170 G CA 0.335 45.547 45.100 0.188 0.000 0.625 170 G HN 0.675 nan 8.290 nan 0.000 0.532 171 F N 1.759 121.421 119.950 -0.481 0.000 2.134 171 F HA 0.113 4.640 4.527 -0.001 0.000 0.299 171 F C 2.566 178.132 175.800 -0.391 0.000 1.097 171 F CA 2.162 59.621 58.000 -0.902 0.000 1.264 171 F CB -0.360 38.166 39.000 -0.789 0.000 1.001 171 F HN 0.247 nan 8.300 nan 0.000 0.479 172 R N 0.186 120.465 120.500 -0.369 0.000 2.083 172 R HA -0.211 4.128 4.340 -0.001 0.000 0.237 172 R C 2.015 178.156 176.300 -0.265 0.000 1.137 172 R CA 2.197 58.087 56.100 -0.351 0.000 0.951 172 R CB -0.257 29.942 30.300 -0.169 0.000 0.851 172 R HN 0.248 nan 8.270 nan 0.000 0.434 173 E N -0.532 119.579 120.200 -0.148 0.000 2.047 173 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 173 E C 1.606 178.168 176.600 -0.063 0.000 0.987 173 E CA 1.486 57.844 56.400 -0.071 0.000 0.799 173 E CB -0.531 29.176 29.700 0.012 0.000 0.752 173 E HN 0.445 nan 8.360 nan 0.000 0.449 174 Y N 0.977 121.167 120.300 -0.184 0.000 2.128 174 Y HA -0.322 4.227 4.550 -0.001 0.000 0.284 174 Y C 2.468 178.209 175.900 -0.265 0.000 1.154 174 Y CA 2.234 60.257 58.100 -0.129 0.000 1.149 174 Y CB -0.292 38.126 38.460 -0.071 0.000 0.976 174 Y HN 0.261 nan 8.280 nan 0.000 0.505 175 H N 0.326 119.023 119.070 -0.621 0.000 2.387 175 H HA -0.157 4.399 4.556 -0.001 0.000 0.299 175 H C 1.788 176.793 175.328 -0.538 0.000 1.090 175 H CA 1.994 57.601 56.048 -0.736 0.000 1.332 175 H CB 0.011 29.195 29.762 -0.963 0.000 1.386 175 H HN 0.582 nan 8.280 nan 0.000 0.516 176 E N 0.142 120.071 120.200 -0.452 0.000 2.118 176 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 176 E C 2.524 178.880 176.600 -0.408 0.000 0.992 176 E CA 0.794 56.923 56.400 -0.452 0.000 0.804 176 E CB 0.101 29.641 29.700 -0.266 0.000 0.741 176 E HN 0.506 nan 8.360 nan 0.000 0.458 177 R N 0.024 120.343 120.500 -0.301 0.000 2.093 177 R HA -0.058 4.281 4.340 -0.001 0.000 0.224 177 R C 2.410 178.586 176.300 -0.207 0.000 1.101 177 R CA 0.520 56.535 56.100 -0.141 0.000 0.979 177 R CB -0.234 30.070 30.300 0.007 0.000 0.877 177 R HN 0.110 nan 8.270 nan 0.000 0.441 178 L N 2.041 123.002 121.223 -0.437 0.000 2.056 178 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 178 L C 2.419 179.147 176.870 -0.237 0.000 1.078 178 L CA 1.750 56.353 54.840 -0.395 0.000 0.749 178 L CB -0.514 41.049 42.059 -0.826 0.000 0.901 178 L HN 0.183 nan 8.230 nan 0.000 0.433 179 Q N -2.064 117.435 119.800 -0.502 0.000 2.291 179 Q HA -0.177 4.163 4.340 -0.001 0.000 0.206 179 Q C 1.608 177.548 176.000 -0.100 0.000 0.976 179 Q CA 1.848 57.444 55.803 -0.345 0.000 0.875 179 Q CB -1.019 27.245 28.738 -0.790 0.000 0.927 179 Q HN 0.454 nan 8.270 nan 0.000 0.450 180 T N 1.155 115.571 114.554 -0.229 0.000 2.737 180 T HA -0.166 4.184 4.350 -0.001 0.000 0.269 180 T C 1.117 175.600 174.700 -0.361 0.000 1.040 180 T CA 1.577 63.533 62.100 -0.240 0.000 1.142 180 T CB -0.406 68.278 68.868 -0.308 0.000 0.861 180 T HN 0.314 nan 8.240 nan 0.000 0.456 181 F N 1.145 121.073 119.950 -0.037 0.000 2.202 181 F HA -0.021 4.506 4.527 -0.001 0.000 0.301 181 F C 2.121 178.079 175.800 0.264 0.000 1.082 181 F CA 0.673 58.813 58.000 0.234 0.000 1.313 181 F CB -0.723 38.486 39.000 0.348 0.000 1.024 181 F HN 0.131 nan 8.300 nan 0.000 0.495 182 L N -1.107 120.310 121.223 0.325 0.000 2.083 182 L HA -0.260 4.080 4.340 -0.001 0.000 0.209 182 L C 2.501 179.407 176.870 0.061 0.000 1.083 182 L CA 0.900 55.884 54.840 0.240 0.000 0.752 182 L CB -0.625 41.552 42.059 0.196 0.000 0.899 182 L HN 0.158 nan 8.230 nan 0.000 0.433 183 M N -1.264 118.223 119.600 -0.189 0.000 2.149 183 M HA -0.221 4.259 4.480 -0.001 0.000 0.261 183 M C 1.992 178.166 176.300 -0.209 0.000 1.064 183 M CA 1.859 56.919 55.300 -0.399 0.000 1.102 183 M CB -1.134 30.995 32.600 -0.785 0.000 1.369 183 M HN 0.384 nan 8.290 nan 0.000 0.408 184 W N -1.924 119.339 121.300 -0.063 0.000 2.863 184 W HA -0.034 4.625 4.660 -0.001 0.000 0.258 184 W C 1.220 177.481 176.519 -0.430 0.000 1.298 184 W CA -0.318 56.821 57.345 -0.343 0.000 1.451 184 W CB -0.082 28.958 29.460 -0.701 0.000 1.107 184 W HN 0.024 nan 8.180 nan 0.000 0.641 185 F N -1.060 119.225 119.950 0.557 0.000 2.817 185 F HA 0.367 4.894 4.527 -0.001 0.000 0.333 185 F C 0.364 176.421 175.800 0.429 0.000 1.085 185 F CA -0.495 57.823 58.000 0.530 0.000 1.170 185 F CB 0.191 39.451 39.000 0.434 0.000 1.066 185 F HN -0.375 nan 8.300 nan 0.000 0.564 186 I N 0.364 121.121 120.570 0.310 0.000 2.447 186 I HA 0.160 4.330 4.170 -0.001 0.000 0.287 186 I C 1.189 177.109 176.117 -0.328 0.000 1.023 186 I CA -0.401 60.926 61.300 0.045 0.000 1.083 186 I CB 2.179 40.217 38.000 0.062 0.000 1.245 186 I HN -0.008 nan 8.210 nan 0.000 0.434 187 E N 3.312 123.087 120.200 -0.710 0.000 2.070 187 E HA -0.253 4.096 4.350 -0.001 0.000 0.197 187 E C 1.118 177.551 176.600 -0.279 0.000 1.004 187 E CA 2.157 57.989 56.400 -0.947 0.000 0.805 187 E CB 0.287 29.602 29.700 -0.641 0.000 0.744 187 E HN 0.753 nan 8.360 nan 0.000 0.451 188 T N -1.855 112.592 114.554 -0.178 0.000 3.269 188 T HA 0.609 4.958 4.350 -0.001 0.000 0.269 188 T C 0.051 174.683 174.700 -0.114 0.000 0.993 188 T CA -0.072 61.969 62.100 -0.098 0.000 0.909 188 T CB 0.742 69.575 68.868 -0.058 0.000 1.115 188 T HN 0.302 nan 8.240 nan 0.000 0.543 189 A N 1.940 124.674 122.820 -0.143 0.000 2.531 189 A HA 0.561 4.881 4.320 -0.001 0.000 0.236 189 A C 0.692 178.154 177.584 -0.202 0.000 1.062 189 A CA -0.237 51.723 52.037 -0.129 0.000 0.760 189 A CB -0.068 18.869 19.000 -0.105 0.000 0.995 189 A HN 1.006 nan 8.150 nan 0.000 0.501 190 S N 1.162 116.773 115.700 -0.149 0.000 2.569 190 S HA 0.755 5.224 4.470 -0.001 0.000 0.280 190 S C -0.742 173.826 174.600 -0.053 0.000 1.111 190 S CA -0.790 57.284 58.200 -0.211 0.000 0.887 190 S CB 0.857 63.979 63.200 -0.129 0.000 1.095 190 S HN 0.393 nan 8.310 nan 0.000 0.476 191 F N 2.329 122.218 119.950 -0.101 0.000 2.429 191 F HA 0.414 4.941 4.527 -0.001 0.000 0.348 191 F C 0.915 176.657 175.800 -0.095 0.000 1.109 191 F CA -2.091 55.847 58.000 -0.102 0.000 1.232 191 F CB 0.270 39.209 39.000 -0.103 0.000 1.157 191 F HN 0.664 nan 8.300 nan 0.000 0.564 192 I N -0.537 120.056 120.570 0.037 0.000 2.713 192 I HA 0.347 4.516 4.170 -0.001 0.000 0.300 192 I C 0.033 176.125 176.117 -0.041 0.000 1.009 192 I CA -0.826 60.369 61.300 -0.175 0.000 1.305 192 I CB 0.936 38.381 38.000 -0.926 0.000 1.430 192 I HN 0.362 nan 8.210 nan 0.000 0.546 193 D N 3.934 124.384 120.400 0.083 0.000 2.374 193 D HA 0.114 4.754 4.640 -0.001 0.000 0.240 193 D C 0.998 177.416 176.300 0.195 0.000 1.229 193 D CA -0.410 53.690 54.000 0.167 0.000 0.895 193 D CB 1.115 42.063 40.800 0.246 0.000 1.046 193 D HN 0.524 nan 8.370 nan 0.000 0.498 194 V N 1.012 120.990 119.914 0.107 0.000 3.217 194 V HA -0.008 4.111 4.120 -0.001 0.000 0.264 194 V C 1.089 177.292 176.094 0.182 0.000 1.135 194 V CA 0.831 63.210 62.300 0.131 0.000 1.142 194 V CB -0.120 31.705 31.823 0.003 0.000 0.754 194 V HN 0.291 nan 8.190 nan 0.000 0.484 195 D N 0.581 121.077 120.400 0.161 0.000 2.348 195 D HA -0.013 4.627 4.640 -0.001 0.000 0.216 195 D C 0.628 177.038 176.300 0.184 0.000 0.970 195 D CA 0.809 54.895 54.000 0.144 0.000 0.889 195 D CB -0.057 40.805 40.800 0.103 0.000 0.912 195 D HN 0.533 nan 8.370 nan 0.000 0.524 196 D N 1.168 121.737 120.400 0.281 0.000 2.339 196 D HA 0.023 4.663 4.640 -0.001 0.000 0.241 196 D C 0.689 177.158 176.300 0.282 0.000 1.183 196 D CA -0.011 54.162 54.000 0.289 0.000 0.859 196 D CB 0.804 41.846 40.800 0.403 0.000 1.067 196 D HN 0.036 nan 8.370 nan 0.000 0.484 197 E N 2.396 122.688 120.200 0.153 0.000 2.511 197 E HA -0.039 4.310 4.350 -0.001 0.000 0.196 197 E C 1.372 177.994 176.600 0.035 0.000 1.066 197 E CA 0.181 56.666 56.400 0.141 0.000 0.871 197 E CB 0.402 30.164 29.700 0.102 0.000 0.863 197 E HN 0.387 nan 8.360 nan 0.000 0.520 198 R N -0.107 120.276 120.500 -0.195 0.000 2.280 198 R HA -0.051 4.289 4.340 -0.001 0.000 0.207 198 R C 0.069 175.909 176.300 -0.767 0.000 1.043 198 R CA 0.385 56.093 56.100 -0.654 0.000 1.006 198 R CB -0.019 29.537 30.300 -1.241 0.000 0.885 198 R HN 0.140 nan 8.270 nan 0.000 0.467 199 W N 1.190 122.355 121.300 -0.225 0.000 2.303 199 W HA 0.097 4.756 4.660 -0.001 0.000 0.318 199 W C 0.477 176.915 176.519 -0.135 0.000 1.362 199 W CA -0.059 57.173 57.345 -0.189 0.000 1.234 199 W CB 0.400 29.770 29.460 -0.151 0.000 1.248 199 W HN 0.091 nan 8.180 nan 0.000 0.546 200 H N 1.781 120.832 119.070 -0.031 0.000 2.533 200 H HA 0.378 4.933 4.556 -0.001 0.000 0.343 200 H C -1.175 173.954 175.328 -0.331 0.000 1.160 200 H CA -1.118 54.855 56.048 -0.124 0.000 1.218 200 H CB 1.697 31.463 29.762 0.006 0.000 1.566 200 H HN 0.290 nan 8.280 nan 0.000 0.522 201 Y N 1.403 121.613 120.300 -0.149 0.000 2.361 201 Y HA 0.302 4.852 4.550 -0.001 0.000 0.337 201 Y C -1.059 174.606 175.900 -0.392 0.000 0.965 201 Y CA -0.879 57.206 58.100 -0.025 0.000 1.091 201 Y CB 1.196 39.764 38.460 0.179 0.000 1.182 201 Y HN 0.426 nan 8.280 nan 0.000 0.450 202 F N 3.928 124.108 119.950 0.382 0.000 2.477 202 F HA 0.627 5.154 4.527 -0.001 0.000 0.335 202 F C -0.661 175.342 175.800 0.339 0.000 1.130 202 F CA -0.850 57.312 58.000 0.269 0.000 0.948 202 F CB 1.255 40.371 39.000 0.193 0.000 1.154 202 F HN 0.196 nan 8.300 nan 0.000 0.439 203 L N 3.929 125.416 121.223 0.440 0.000 2.346 203 L HA 0.820 5.159 4.340 -0.001 0.000 0.274 203 L C -0.900 176.087 176.870 0.195 0.000 1.007 203 L CA -1.246 53.772 54.840 0.297 0.000 0.818 203 L CB 2.063 44.287 42.059 0.275 0.000 1.284 203 L HN 0.231 nan 8.230 nan 0.000 0.424 204 V N 2.014 121.891 119.914 -0.062 0.000 2.448 204 V HA 0.522 4.641 4.120 -0.001 0.000 0.295 204 V C -0.740 175.127 176.094 -0.378 0.000 1.025 204 V CA -0.419 61.862 62.300 -0.033 0.000 0.859 204 V CB 1.505 33.354 31.823 0.043 0.000 0.988 204 V HN 0.397 nan 8.190 nan 0.000 0.431 205 F N 1.726 121.823 119.950 0.245 0.000 2.563 205 F HA 0.578 5.104 4.527 -0.001 0.000 0.316 205 F C 0.175 176.074 175.800 0.164 0.000 1.076 205 F CA -0.748 57.382 58.000 0.216 0.000 0.921 205 F CB 1.997 41.177 39.000 0.300 0.000 1.209 205 F HN 0.479 nan 8.300 nan 0.000 0.462 206 E N 2.399 122.747 120.200 0.247 0.000 2.166 206 E HA 0.347 4.696 4.350 -0.001 0.000 0.275 206 E C -1.210 175.422 176.600 0.053 0.000 0.941 206 E CA -0.809 55.544 56.400 -0.079 0.000 0.784 206 E CB 1.042 30.649 29.700 -0.155 0.000 1.115 206 E HN 0.513 nan 8.360 nan 0.000 0.399 207 K N 3.468 123.784 120.400 -0.139 0.000 2.249 207 K HA 0.223 4.542 4.320 -0.001 0.000 0.280 207 K C -0.883 175.681 176.600 -0.059 0.000 1.033 207 K CA -0.221 55.912 56.287 -0.258 0.000 0.946 207 K CB 0.542 32.838 32.500 -0.340 0.000 1.005 207 K HN 0.401 nan 8.250 nan 0.000 0.469 208 Y N -1.154 119.016 120.300 -0.216 0.000 2.571 208 Y HA 0.411 4.960 4.550 -0.001 0.000 0.341 208 Y C -1.275 174.578 175.900 -0.078 0.000 1.076 208 Y CA -1.388 56.672 58.100 -0.067 0.000 1.029 208 Y CB 1.189 39.672 38.460 0.038 0.000 1.308 208 Y HN 0.455 nan 8.280 nan 0.000 0.461 209 N N 2.211 120.970 118.700 0.099 0.000 2.430 209 N HA 0.484 5.223 4.740 -0.001 0.000 0.292 209 N C -1.583 174.020 175.510 0.155 0.000 1.051 209 N CA -1.059 51.995 53.050 0.006 0.000 0.917 209 N CB 1.572 40.076 38.487 0.028 0.000 1.164 209 N HN 0.595 nan 8.380 nan 0.000 0.484 210 K N 1.547 121.964 120.400 0.029 0.000 2.550 210 K HA 0.111 4.431 4.320 -0.001 0.000 0.252 210 K C -1.344 175.290 176.600 0.057 0.000 0.943 210 K CA -0.489 55.883 56.287 0.142 0.000 0.806 210 K CB 0.975 33.509 32.500 0.056 0.000 1.289 210 K HN 0.522 nan 8.250 nan 0.000 0.435 211 D N 3.057 123.518 120.400 0.102 0.000 2.737 211 D HA -0.208 4.432 4.640 -0.001 0.000 0.233 211 D C 0.609 176.918 176.300 0.014 0.000 1.155 211 D CA 2.030 56.062 54.000 0.053 0.000 0.667 211 D CB -1.112 39.712 40.800 0.041 0.000 1.060 211 D HN 1.111 nan 8.370 nan 0.000 0.427 212 G N -1.794 107.011 108.800 0.009 0.000 2.143 212 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.249 212 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.249 212 G C 0.297 175.173 174.900 -0.040 0.000 0.981 212 G CA 0.623 45.714 45.100 -0.014 0.000 0.665 212 G HN 1.210 nan 8.290 nan 0.000 0.528 213 A N -0.877 121.905 122.820 -0.064 0.000 2.430 213 A HA 0.910 5.230 4.320 -0.001 0.000 0.300 213 A C 0.100 177.577 177.584 -0.179 0.000 1.124 213 A CA 0.293 52.266 52.037 -0.106 0.000 0.766 213 A CB 1.264 20.203 19.000 -0.100 0.000 1.328 213 A HN 0.725 nan 8.150 nan 0.000 0.424 214 T N 1.556 115.971 114.554 -0.232 0.000 2.771 214 T HA 0.542 4.891 4.350 -0.001 0.000 0.291 214 T C -0.432 173.941 174.700 -0.544 0.000 0.954 214 T CA 0.157 62.018 62.100 -0.399 0.000 1.045 214 T CB 0.221 68.846 68.868 -0.405 0.000 0.917 214 T HN 0.357 nan 8.240 nan 0.000 0.484 215 L N 2.315 123.052 121.223 -0.811 0.000 2.271 215 L HA 0.708 5.048 4.340 -0.001 0.000 0.265 215 L C -0.925 175.408 176.870 -0.896 0.000 1.013 215 L CA -0.752 53.620 54.840 -0.781 0.000 0.820 215 L CB 1.193 42.665 42.059 -0.979 0.000 1.352 215 L HN 0.594 nan 8.230 nan 0.000 0.443 216 F N 0.438 120.316 119.950 -0.121 0.000 2.507 216 F HA 0.720 5.247 4.527 -0.001 0.000 0.328 216 F C 0.102 176.204 175.800 0.503 0.000 1.136 216 F CA -0.805 57.288 58.000 0.155 0.000 0.930 216 F CB 1.691 40.631 39.000 -0.100 0.000 1.166 216 F HN 0.397 nan 8.300 nan 0.000 0.436 217 A N 1.968 125.208 122.820 0.701 0.000 2.292 217 A HA 0.622 4.941 4.320 -0.001 0.000 0.319 217 A C -0.072 177.793 177.584 0.468 0.000 1.206 217 A CA -0.586 51.756 52.037 0.509 0.000 0.835 217 A CB 0.371 19.528 19.000 0.262 0.000 1.164 217 A HN 0.678 nan 8.150 nan 0.000 0.505 218 T N 2.567 117.352 114.554 0.385 0.000 2.817 218 T HA 0.230 4.580 4.350 -0.001 0.000 0.295 218 T C 1.310 175.873 174.700 -0.230 0.000 0.958 218 T CA -0.046 62.115 62.100 0.102 0.000 1.157 218 T CB 0.720 69.702 68.868 0.191 0.000 0.898 218 T HN 0.409 nan 8.240 nan 0.000 0.536 219 V N 2.595 122.240 119.914 -0.448 0.000 2.788 219 V HA 0.467 4.587 4.120 -0.001 0.000 0.241 219 V C 1.296 177.176 176.094 -0.357 0.000 1.083 219 V CA 1.256 63.081 62.300 -0.791 0.000 1.103 219 V CB -0.084 31.269 31.823 -0.782 0.000 0.800 219 V HN 1.082 nan 8.190 nan 0.000 0.476 220 G N -1.150 107.551 108.800 -0.166 0.000 2.340 220 G HA2 0.504 4.464 3.960 -0.001 0.000 0.299 220 G HA3 0.504 4.464 3.960 -0.001 0.000 0.299 220 G C -1.811 173.237 174.900 0.247 0.000 1.291 220 G CA 0.020 45.155 45.100 0.059 0.000 0.841 220 G HN 0.437 nan 8.290 nan 0.000 0.500 221 Y N -2.470 117.887 120.300 0.095 0.000 2.779 221 Y HA 0.829 5.378 4.550 -0.001 0.000 0.340 221 Y C -1.188 174.859 175.900 0.245 0.000 1.252 221 Y CA -1.503 56.718 58.100 0.201 0.000 1.072 221 Y CB 1.795 40.415 38.460 0.266 0.000 1.343 221 Y HN 0.871 nan 8.280 nan 0.000 0.450 222 M N 2.919 122.665 119.600 0.244 0.000 2.433 222 M HA 0.541 5.021 4.480 -0.001 0.000 0.290 222 M C -1.766 174.715 176.300 0.301 0.000 1.173 222 M CA -0.465 54.916 55.300 0.134 0.000 0.905 222 M CB 2.609 35.369 32.600 0.266 0.000 1.692 222 M HN 0.953 nan 8.290 nan 0.000 0.462 223 T N 1.325 115.980 114.554 0.169 0.000 2.823 223 T HA 0.784 5.134 4.350 -0.001 0.000 0.279 223 T C -0.918 174.028 174.700 0.410 0.000 0.998 223 T CA -0.691 61.556 62.100 0.245 0.000 0.994 223 T CB 1.558 70.442 68.868 0.026 0.000 0.960 223 T HN 0.455 nan 8.240 nan 0.000 0.448 224 V N 3.290 123.500 119.914 0.492 0.000 2.577 224 V HA 0.397 4.517 4.120 -0.001 0.000 0.303 224 V C -1.374 174.797 176.094 0.129 0.000 1.042 224 V CA -1.114 61.410 62.300 0.374 0.000 0.872 224 V CB 1.643 33.744 31.823 0.464 0.000 0.998 224 V HN 0.956 nan 8.190 nan 0.000 0.423 225 Y N 3.508 123.594 120.300 -0.357 0.000 2.341 225 Y HA 0.440 4.989 4.550 -0.001 0.000 0.340 225 Y C 0.519 175.996 175.900 -0.705 0.000 0.997 225 Y CA -0.512 57.029 58.100 -0.933 0.000 1.149 225 Y CB 1.226 38.777 38.460 -1.515 0.000 1.171 225 Y HN 0.716 nan 8.280 nan 0.000 0.494 226 N N 5.724 123.754 118.700 -1.116 0.000 2.719 226 N HA 0.119 4.858 4.740 -0.001 0.000 0.243 226 N C -1.634 173.482 175.510 -0.656 0.000 1.104 226 N CA -0.246 52.350 53.050 -0.756 0.000 0.981 226 N CB -0.058 37.996 38.487 -0.722 0.000 1.290 226 N HN 0.450 nan 8.380 nan 0.000 0.513 227 Y N 1.311 121.462 120.300 -0.248 0.000 2.442 227 Y HA 0.039 4.588 4.550 -0.001 0.000 0.330 227 Y C 0.523 176.402 175.900 -0.036 0.000 1.129 227 Y CA -0.483 57.586 58.100 -0.052 0.000 1.365 227 Y CB 0.157 38.633 38.460 0.027 0.000 1.233 227 Y HN 0.430 nan 8.280 nan 0.000 0.529 228 Y N 3.154 123.499 120.300 0.075 0.000 2.610 228 Y HA 0.354 4.904 4.550 -0.001 0.000 0.332 228 Y C -0.752 175.198 175.900 0.083 0.000 1.201 228 Y CA -0.311 57.817 58.100 0.047 0.000 1.465 228 Y CB 0.326 38.814 38.460 0.046 0.000 1.283 228 Y HN 0.322 nan 8.280 nan 0.000 0.563 229 V N 7.951 127.478 119.914 -0.646 0.000 2.588 229 V HA 0.129 4.248 4.120 -0.001 0.000 0.304 229 V C -0.926 174.675 176.094 -0.821 0.000 1.042 229 V CA -1.262 60.727 62.300 -0.518 0.000 0.877 229 V CB 1.228 32.917 31.823 -0.224 0.000 0.996 229 V HN 0.736 nan 8.190 nan 0.000 0.425 230 Y N 8.310 128.259 120.300 -0.584 0.000 2.712 230 Y HA 0.190 4.739 4.550 -0.001 0.000 0.333 230 Y C -1.073 174.708 175.900 -0.199 0.000 1.225 230 Y CA -0.690 57.220 58.100 -0.316 0.000 1.499 230 Y CB 1.213 39.649 38.460 -0.041 0.000 1.288 230 Y HN 0.524 nan 8.280 nan 0.000 0.575 231 P HA 0.022 nan 4.420 nan 0.000 0.226 231 P C -0.358 176.755 177.300 -0.311 0.000 1.160 231 P CA 0.958 63.517 63.100 -0.903 0.000 0.837 231 P CB 0.593 31.672 31.700 -1.035 0.000 0.860 232 D N -1.667 118.576 120.400 -0.262 0.000 2.692 232 D HA 0.124 4.763 4.640 -0.001 0.000 0.290 232 D C 0.198 176.429 176.300 -0.115 0.000 1.455 232 D CA -0.220 53.721 54.000 -0.099 0.000 0.796 232 D CB 0.198 40.958 40.800 -0.067 0.000 1.131 232 D HN -0.075 nan 8.370 nan 0.000 0.467 233 K N 0.208 120.471 120.400 -0.229 0.000 2.280 233 K HA 0.706 5.026 4.320 -0.001 0.000 0.234 233 K C 0.248 176.739 176.600 -0.182 0.000 1.028 233 K CA -0.400 55.786 56.287 -0.168 0.000 0.882 233 K CB 1.531 33.934 32.500 -0.161 0.000 1.194 233 K HN 0.215 nan 8.250 nan 0.000 0.458 234 T N -2.077 112.407 114.554 -0.116 0.000 2.903 234 T HA 0.558 4.908 4.350 -0.001 0.000 0.299 234 T C -0.728 173.915 174.700 -0.095 0.000 1.093 234 T CA -1.031 61.006 62.100 -0.106 0.000 1.002 234 T CB 2.158 70.957 68.868 -0.115 0.000 1.127 234 T HN 0.543 nan 8.240 nan 0.000 0.488 235 R N 1.849 122.313 120.500 -0.060 0.000 2.358 235 R HA 0.489 4.829 4.340 -0.001 0.000 0.309 235 R C -3.043 173.224 176.300 -0.055 0.000 1.026 235 R CA -1.903 54.166 56.100 -0.052 0.000 0.909 235 R CB 0.999 31.286 30.300 -0.021 0.000 1.153 235 R HN 0.378 nan 8.270 nan 0.000 0.515 236 P HA 0.035 nan 4.420 nan 0.000 0.267 236 P C -1.313 175.933 177.300 -0.090 0.000 1.205 236 P CA -0.065 62.844 63.100 -0.318 0.000 0.765 236 P CB 0.676 31.878 31.700 -0.830 0.000 0.828 237 R N 3.373 123.888 120.500 0.026 0.000 2.360 237 R HA 0.374 4.714 4.340 -0.001 0.000 0.318 237 R C -1.103 175.268 176.300 0.119 0.000 0.950 237 R CA -0.782 55.394 56.100 0.126 0.000 0.837 237 R CB 0.847 31.322 30.300 0.292 0.000 1.165 237 R HN 0.190 nan 8.270 nan 0.000 0.458 238 V N 4.251 124.225 119.914 0.100 0.000 2.479 238 V HA 0.020 4.139 4.120 -0.001 0.000 0.281 238 V C 0.600 176.716 176.094 0.036 0.000 1.031 238 V CA 0.517 62.870 62.300 0.087 0.000 1.038 238 V CB 1.255 33.108 31.823 0.049 0.000 0.981 238 V HN 0.927 nan 8.190 nan 0.000 0.478 239 S N 3.247 119.029 115.700 0.138 0.000 2.591 239 S HA 0.183 4.653 4.470 -0.001 0.000 0.235 239 S C 0.375 174.992 174.600 0.028 0.000 1.074 239 S CA 0.090 58.375 58.200 0.142 0.000 0.925 239 S CB 0.348 63.792 63.200 0.408 0.000 0.818 239 S HN 0.851 nan 8.310 nan 0.000 0.535 240 Q N 0.303 120.115 119.800 0.021 0.000 2.347 240 Q HA 0.668 5.007 4.340 -0.001 0.000 0.271 240 Q C -1.181 174.748 176.000 -0.118 0.000 1.064 240 Q CA -0.040 55.723 55.803 -0.067 0.000 0.800 240 Q CB 2.738 31.419 28.738 -0.095 0.000 1.304 240 Q HN 0.245 nan 8.270 nan 0.000 0.438 241 M N 3.437 122.986 119.600 -0.086 0.000 2.324 241 M HA 0.574 5.053 4.480 -0.001 0.000 0.288 241 M C -2.349 173.955 176.300 0.007 0.000 1.097 241 M CA -1.013 54.267 55.300 -0.033 0.000 0.928 241 M CB 1.802 34.471 32.600 0.115 0.000 1.648 241 M HN 0.688 nan 8.290 nan 0.000 0.460 242 L N 6.326 127.545 121.223 -0.007 0.000 2.562 242 L HA 0.592 4.932 4.340 -0.001 0.000 0.266 242 L C -1.972 174.945 176.870 0.078 0.000 0.949 242 L CA -0.328 54.554 54.840 0.070 0.000 0.879 242 L CB 1.897 44.037 42.059 0.135 0.000 1.278 242 L HN 0.619 nan 8.230 nan 0.000 0.404 243 I N 5.927 126.526 120.570 0.049 0.000 2.312 243 I HA 0.290 4.459 4.170 -0.001 0.000 0.290 243 I C 0.150 176.240 176.117 -0.044 0.000 1.008 243 I CA -0.482 60.837 61.300 0.031 0.000 1.226 243 I CB 1.328 39.366 38.000 0.063 0.000 1.371 243 I HN 0.594 nan 8.210 nan 0.000 0.468 244 L N 6.056 127.245 121.223 -0.056 0.000 2.514 244 L HA -0.002 4.338 4.340 -0.001 0.000 0.280 244 L C 1.887 178.560 176.870 -0.330 0.000 1.223 244 L CA 0.207 54.914 54.840 -0.222 0.000 0.864 244 L CB 0.169 42.120 42.059 -0.180 0.000 1.118 244 L HN 0.666 nan 8.230 nan 0.000 0.494 245 T N 2.546 116.678 114.554 -0.704 0.000 2.624 245 T HA -0.184 4.166 4.350 -0.001 0.000 0.266 245 T C -0.656 173.704 174.700 -0.566 0.000 1.050 245 T CA 1.954 63.661 62.100 -0.656 0.000 1.163 245 T CB -0.949 67.491 68.868 -0.713 0.000 0.861 245 T HN 0.598 nan 8.240 nan 0.000 0.443 246 P HA 0.005 nan 4.420 nan 0.000 0.225 246 P C 0.614 177.481 177.300 -0.723 0.000 1.148 246 P CA 0.909 63.542 63.100 -0.779 0.000 0.779 246 P CB -0.235 30.838 31.700 -1.045 0.000 0.780 247 F N -1.797 118.030 119.950 -0.204 0.000 2.678 247 F HA 0.222 4.749 4.527 -0.001 0.000 0.305 247 F C 1.301 177.097 175.800 -0.007 0.000 1.090 247 F CA -0.308 57.652 58.000 -0.067 0.000 1.272 247 F CB -0.531 38.413 39.000 -0.092 0.000 1.060 247 F HN -0.182 nan 8.300 nan 0.000 0.576 248 Q N 0.170 119.986 119.800 0.027 0.000 2.417 248 Q HA 0.382 4.722 4.340 -0.001 0.000 0.241 248 Q C 1.307 177.289 176.000 -0.031 0.000 1.008 248 Q CA 0.608 56.410 55.803 -0.001 0.000 0.901 248 Q CB 0.673 29.374 28.738 -0.061 0.000 1.259 248 Q HN 0.463 nan 8.270 nan 0.000 0.489 249 G N 1.181 109.947 108.800 -0.057 0.000 2.160 249 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.251 249 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.251 249 G C 0.288 175.118 174.900 -0.117 0.000 1.008 249 G CA 0.609 45.652 45.100 -0.095 0.000 0.724 249 G HN 0.659 nan 8.290 nan 0.000 0.514 250 Q N -1.371 118.344 119.800 -0.141 0.000 2.149 250 Q HA 0.458 4.797 4.340 -0.001 0.000 0.221 250 Q C 1.754 177.499 176.000 -0.426 0.000 0.807 250 Q CA 0.539 56.200 55.803 -0.235 0.000 1.000 250 Q CB 1.045 29.677 28.738 -0.178 0.000 1.157 250 Q HN 1.401 nan 8.270 nan 0.000 0.487 251 G N 0.150 108.746 108.800 -0.339 0.000 2.175 251 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.244 251 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.244 251 G C 0.407 175.119 174.900 -0.313 0.000 0.982 251 G CA 0.503 45.415 45.100 -0.312 0.000 0.641 251 G HN 0.545 nan 8.290 nan 0.000 0.527 252 H N 0.052 119.054 119.070 -0.113 0.000 2.387 252 H HA 0.120 4.675 4.556 -0.001 0.000 0.299 252 H C 2.825 178.134 175.328 -0.031 0.000 1.090 252 H CA 1.719 57.722 56.048 -0.075 0.000 1.332 252 H CB -0.049 29.664 29.762 -0.082 0.000 1.386 252 H HN 0.443 nan 8.280 nan 0.000 0.516 253 G N 0.373 109.212 108.800 0.064 0.000 2.402 253 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.216 253 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.216 253 G C 1.915 176.830 174.900 0.026 0.000 1.162 253 G CA 0.739 45.869 45.100 0.051 0.000 0.777 253 G HN 0.499 nan 8.290 nan 0.000 0.539 254 A N 0.008 122.822 122.820 -0.011 0.000 1.902 254 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 254 A C 2.377 179.954 177.584 -0.012 0.000 1.181 254 A CA 1.859 53.913 52.037 0.029 0.000 0.623 254 A CB -0.397 18.675 19.000 0.120 0.000 0.818 254 A HN 0.321 nan 8.150 nan 0.000 0.443 255 Q N -0.961 118.794 119.800 -0.073 0.000 2.061 255 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 255 Q C 2.144 178.151 176.000 0.012 0.000 0.984 255 Q CA 1.574 57.300 55.803 -0.127 0.000 0.846 255 Q CB -0.584 27.898 28.738 -0.425 0.000 0.902 255 Q HN 0.578 nan 8.270 nan 0.000 0.421 256 L N 0.577 121.849 121.223 0.080 0.000 1.994 256 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 256 L C 2.238 179.150 176.870 0.069 0.000 1.071 256 L CA 1.477 56.389 54.840 0.120 0.000 0.745 256 L CB -0.943 41.208 42.059 0.153 0.000 0.892 256 L HN 0.212 nan 8.230 nan 0.000 0.431 257 L N -0.330 120.938 121.223 0.074 0.000 2.056 257 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 257 L C 2.490 179.426 176.870 0.110 0.000 1.078 257 L CA 2.031 56.935 54.840 0.107 0.000 0.749 257 L CB -0.758 41.356 42.059 0.091 0.000 0.901 257 L HN 0.542 nan 8.230 nan 0.000 0.433 258 E N -1.200 119.012 120.200 0.021 0.000 2.038 258 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 258 E C 1.885 178.490 176.600 0.009 0.000 1.000 258 E CA 2.062 58.450 56.400 -0.020 0.000 0.803 258 E CB -0.166 29.476 29.700 -0.097 0.000 0.750 258 E HN 0.544 nan 8.360 nan 0.000 0.448 259 T N 0.322 114.860 114.554 -0.027 0.000 2.720 259 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 259 T C 1.902 176.591 174.700 -0.018 0.000 1.037 259 T CA 1.367 63.448 62.100 -0.032 0.000 1.144 259 T CB -0.230 68.655 68.868 0.028 0.000 0.864 259 T HN 0.035 nan 8.240 nan 0.000 0.444 260 V N 1.063 120.913 119.914 -0.106 0.000 2.295 260 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 260 V C 2.430 178.552 176.094 0.047 0.000 1.049 260 V CA 1.591 63.720 62.300 -0.286 0.000 1.024 260 V CB -0.671 30.903 31.823 -0.414 0.000 0.648 260 V HN 0.600 nan 8.190 nan 0.000 0.447 261 H N 0.352 119.483 119.070 0.101 0.000 2.319 261 H HA -0.144 4.411 4.556 -0.001 0.000 0.297 261 H C 2.638 178.082 175.328 0.193 0.000 1.097 261 H CA 2.107 58.267 56.048 0.187 0.000 1.285 261 H CB 0.027 29.861 29.762 0.120 0.000 1.368 261 H HN 0.377 nan 8.280 nan 0.000 0.495 262 R N -0.355 120.281 120.500 0.227 0.000 2.096 262 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 262 R C 2.301 178.683 176.300 0.136 0.000 1.127 262 R CA 1.261 57.457 56.100 0.160 0.000 0.968 262 R CB -0.525 29.822 30.300 0.078 0.000 0.861 262 R HN 0.339 nan 8.270 nan 0.000 0.440 263 Y N 0.712 121.024 120.300 0.021 0.000 2.053 263 Y HA -0.321 4.229 4.550 -0.001 0.000 0.277 263 Y C 1.812 177.799 175.900 0.145 0.000 1.159 263 Y CA 1.621 59.726 58.100 0.009 0.000 1.125 263 Y CB -0.584 37.797 38.460 -0.133 0.000 0.969 263 Y HN -0.018 nan 8.280 nan 0.000 0.492 264 Y N -0.217 120.214 120.300 0.218 0.000 2.421 264 Y HA -0.147 4.402 4.550 -0.001 0.000 0.292 264 Y C 2.601 178.620 175.900 0.199 0.000 1.136 264 Y CA 1.571 59.807 58.100 0.227 0.000 1.255 264 Y CB -1.081 37.485 38.460 0.177 0.000 0.991 264 Y HN 0.104 nan 8.280 nan 0.000 0.552 265 T N -0.302 114.393 114.554 0.235 0.000 2.881 265 T HA -0.138 4.212 4.350 -0.001 0.000 0.270 265 T C 1.528 176.225 174.700 -0.006 0.000 1.068 265 T CA 1.222 63.402 62.100 0.134 0.000 1.131 265 T CB -0.110 68.849 68.868 0.151 0.000 0.871 265 T HN 0.315 nan 8.240 nan 0.000 0.479 266 E N 0.440 120.541 120.200 -0.166 0.000 2.478 266 E HA 0.035 4.384 4.350 -0.001 0.000 0.198 266 E C -0.356 175.889 176.600 -0.592 0.000 1.046 266 E CA 0.377 56.519 56.400 -0.430 0.000 0.870 266 E CB -0.115 29.195 29.700 -0.650 0.000 0.818 266 E HN 0.532 nan 8.360 nan 0.000 0.527 267 F N 0.837 120.752 119.950 -0.058 0.000 2.332 267 F HA 0.254 4.780 4.527 -0.001 0.000 0.368 267 F C -1.437 174.361 175.800 -0.003 0.000 1.110 267 F CA -2.670 55.316 58.000 -0.024 0.000 1.087 267 F CB 1.409 40.413 39.000 0.008 0.000 1.235 267 F HN -0.180 nan 8.300 nan 0.000 0.470 268 P HA -0.171 nan 4.420 nan 0.000 0.218 268 P C 1.555 178.897 177.300 0.070 0.000 1.146 268 P CA 1.591 64.726 63.100 0.058 0.000 0.813 268 P CB -0.069 31.646 31.700 0.025 0.000 0.778 269 T N -4.474 110.142 114.554 0.102 0.000 3.085 269 T HA 0.050 4.400 4.350 -0.001 0.000 0.263 269 T C 0.779 175.502 174.700 0.039 0.000 1.127 269 T CA 0.023 62.156 62.100 0.055 0.000 1.103 269 T CB -0.924 67.974 68.868 0.050 0.000 0.921 269 T HN -0.183 nan 8.240 nan 0.000 0.510 270 V N 2.721 122.689 119.914 0.091 0.000 2.521 270 V HA 0.164 4.284 4.120 -0.001 0.000 0.286 270 V C 1.338 177.449 176.094 0.029 0.000 1.034 270 V CA -0.370 61.958 62.300 0.047 0.000 1.045 270 V CB 0.773 32.663 31.823 0.113 0.000 0.974 270 V HN 0.265 nan 8.190 nan 0.000 0.480 271 L N 4.400 125.617 121.223 -0.009 0.000 2.062 271 L HA 0.230 4.570 4.340 -0.001 0.000 0.202 271 L C 0.636 177.520 176.870 0.023 0.000 1.079 271 L CA 1.796 56.635 54.840 -0.002 0.000 0.755 271 L CB -0.125 41.918 42.059 -0.026 0.000 0.913 271 L HN 1.057 nan 8.230 nan 0.000 0.445 272 D N -3.080 117.326 120.400 0.011 0.000 2.725 272 D HA 0.333 4.973 4.640 -0.001 0.000 0.292 272 D C -0.926 175.382 176.300 0.012 0.000 1.288 272 D CA -0.476 53.552 54.000 0.047 0.000 0.784 272 D CB 0.660 41.506 40.800 0.077 0.000 1.308 272 D HN -0.046 nan 8.370 nan 0.000 0.429 273 I N 0.535 121.141 120.570 0.060 0.000 2.412 273 I HA 0.565 4.735 4.170 -0.001 0.000 0.296 273 I C 0.365 176.592 176.117 0.182 0.000 0.987 273 I CA -0.329 60.989 61.300 0.030 0.000 1.180 273 I CB 1.798 39.729 38.000 -0.115 0.000 1.340 273 I HN 0.667 nan 8.210 nan 0.000 0.455 274 T N 2.147 116.793 114.554 0.153 0.000 2.718 274 T HA 0.932 5.282 4.350 -0.001 0.000 0.267 274 T C -0.528 174.292 174.700 0.200 0.000 0.957 274 T CA -0.914 61.330 62.100 0.239 0.000 1.025 274 T CB 1.922 70.863 68.868 0.122 0.000 1.355 274 T HN 0.692 nan 8.240 nan 0.000 0.572 275 A N -0.156 122.764 122.820 0.165 0.000 2.587 275 A HA 0.697 5.017 4.320 -0.001 0.000 0.293 275 A C -0.973 176.631 177.584 0.033 0.000 1.087 275 A CA -0.814 51.252 52.037 0.047 0.000 0.692 275 A CB 1.463 20.435 19.000 -0.047 0.000 1.291 275 A HN 0.945 nan 8.150 nan 0.000 0.407 276 E N 1.521 121.719 120.200 -0.004 0.000 2.089 276 E HA 0.321 4.670 4.350 -0.001 0.000 0.284 276 E C -0.890 175.704 176.600 -0.009 0.000 1.023 276 E CA -0.403 56.008 56.400 0.019 0.000 0.819 276 E CB 0.182 29.917 29.700 0.059 0.000 1.076 276 E HN 0.514 nan 8.360 nan 0.000 0.396 277 D N 4.353 124.759 120.400 0.009 0.000 2.755 277 D HA -0.148 4.492 4.640 -0.001 0.000 0.227 277 D C -2.088 174.216 176.300 0.007 0.000 1.211 277 D CA 0.427 54.434 54.000 0.012 0.000 0.663 277 D CB -0.805 39.999 40.800 0.006 0.000 0.983 277 D HN 0.465 nan 8.370 nan 0.000 0.407 278 P HA 0.075 nan 4.420 nan 0.000 0.268 278 P C 0.316 177.669 177.300 0.089 0.000 1.205 278 P CA -0.233 62.883 63.100 0.027 0.000 0.771 278 P CB 0.904 32.685 31.700 0.134 0.000 0.858 279 S N 2.148 117.916 115.700 0.113 0.000 2.624 279 S HA 0.168 4.637 4.470 -0.001 0.000 0.263 279 S C 1.293 175.983 174.600 0.151 0.000 1.287 279 S CA -0.587 57.688 58.200 0.126 0.000 0.990 279 S CB 0.777 64.057 63.200 0.134 0.000 0.950 279 S HN 0.274 nan 8.310 nan 0.000 0.561 280 K N 1.280 121.750 120.400 0.116 0.000 2.063 280 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 280 K C 2.630 179.283 176.600 0.088 0.000 1.048 280 K CA 1.867 58.210 56.287 0.092 0.000 0.928 280 K CB -1.236 31.309 32.500 0.074 0.000 0.713 280 K HN 0.857 nan 8.250 nan 0.000 0.442 281 S N 0.167 115.932 115.700 0.108 0.000 2.368 281 S HA -0.188 4.281 4.470 -0.001 0.000 0.224 281 S C 2.189 176.840 174.600 0.085 0.000 1.029 281 S CA 0.869 59.121 58.200 0.087 0.000 0.988 281 S CB -0.724 62.542 63.200 0.109 0.000 0.838 281 S HN 0.361 nan 8.310 nan 0.000 0.462 282 Y N 2.434 122.756 120.300 0.037 0.000 2.145 282 Y HA -0.069 4.480 4.550 -0.001 0.000 0.286 282 Y C 2.380 178.285 175.900 0.008 0.000 1.145 282 Y CA 1.570 59.686 58.100 0.028 0.000 1.148 282 Y CB -0.567 37.916 38.460 0.037 0.000 0.981 282 Y HN 0.142 nan 8.280 nan 0.000 0.507 283 V N 0.569 120.528 119.914 0.074 0.000 2.332 283 V HA -0.342 3.778 4.120 -0.001 0.000 0.248 283 V C 2.196 178.231 176.094 -0.099 0.000 1.055 283 V CA 2.369 64.661 62.300 -0.013 0.000 1.038 283 V CB -0.607 31.252 31.823 0.061 0.000 0.651 283 V HN 0.333 nan 8.190 nan 0.000 0.450 284 K N -0.371 119.992 120.400 -0.063 0.000 2.026 284 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 284 K C 2.068 178.613 176.600 -0.090 0.000 1.048 284 K CA 1.510 57.761 56.287 -0.060 0.000 0.929 284 K CB -0.450 32.026 32.500 -0.040 0.000 0.713 284 K HN 0.290 nan 8.250 nan 0.000 0.439 285 L N 1.506 122.636 121.223 -0.155 0.000 2.017 285 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 285 L C 2.341 179.109 176.870 -0.170 0.000 1.073 285 L CA 1.708 56.452 54.840 -0.160 0.000 0.745 285 L CB -0.400 41.533 42.059 -0.208 0.000 0.894 285 L HN 0.059 nan 8.230 nan 0.000 0.432 286 R N -0.655 119.611 120.500 -0.390 0.000 2.083 286 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 286 R C 1.987 178.156 176.300 -0.218 0.000 1.137 286 R CA 1.898 57.774 56.100 -0.374 0.000 0.951 286 R CB -0.402 29.588 30.300 -0.518 0.000 0.851 286 R HN 0.433 nan 8.270 nan 0.000 0.434 287 D N 0.013 120.319 120.400 -0.158 0.000 2.116 287 D HA -0.222 4.418 4.640 -0.001 0.000 0.193 287 D C 1.566 177.814 176.300 -0.087 0.000 0.998 287 D CA 1.360 55.298 54.000 -0.104 0.000 0.836 287 D CB -0.428 40.338 40.800 -0.057 0.000 0.951 287 D HN 0.224 nan 8.370 nan 0.000 0.449 288 F N 1.413 121.256 119.950 -0.180 0.000 2.069 288 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 288 F C 2.230 177.911 175.800 -0.198 0.000 1.113 288 F CA 1.261 59.159 58.000 -0.169 0.000 1.214 288 F CB -0.414 38.495 39.000 -0.151 0.000 0.978 288 F HN -0.190 nan 8.300 nan 0.000 0.474 289 V N 1.059 120.853 119.914 -0.200 0.000 2.295 289 V HA -0.310 3.810 4.120 -0.001 0.000 0.246 289 V C 2.473 178.302 176.094 -0.441 0.000 1.049 289 V CA 2.142 64.238 62.300 -0.339 0.000 1.024 289 V CB -0.747 30.962 31.823 -0.191 0.000 0.648 289 V HN 0.413 nan 8.190 nan 0.000 0.447 290 L N -0.731 120.266 121.223 -0.376 0.000 2.109 290 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 290 L C 2.487 179.121 176.870 -0.393 0.000 1.086 290 L CA 0.756 55.363 54.840 -0.388 0.000 0.760 290 L CB -0.729 41.169 42.059 -0.268 0.000 0.910 290 L HN 0.183 nan 8.230 nan 0.000 0.437 291 V N 0.552 120.250 119.914 -0.359 0.000 2.255 291 V HA -0.358 3.762 4.120 -0.001 0.000 0.247 291 V C 2.656 178.506 176.094 -0.407 0.000 1.051 291 V CA 2.165 64.246 62.300 -0.365 0.000 1.018 291 V CB -0.543 31.108 31.823 -0.287 0.000 0.641 291 V HN 0.447 nan 8.190 nan 0.000 0.445 292 K N -0.334 119.769 120.400 -0.495 0.000 2.032 292 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 292 K C 2.119 178.463 176.600 -0.426 0.000 1.048 292 K CA 1.726 57.724 56.287 -0.481 0.000 0.927 292 K CB -0.259 31.857 32.500 -0.639 0.000 0.712 292 K HN 0.392 nan 8.250 nan 0.000 0.441 293 L N 0.192 121.090 121.223 -0.542 0.000 2.046 293 L HA -0.244 4.096 4.340 -0.001 0.000 0.208 293 L C 2.506 179.005 176.870 -0.618 0.000 1.077 293 L CA 1.123 55.498 54.840 -0.775 0.000 0.747 293 L CB -0.311 41.019 42.059 -1.215 0.000 0.896 293 L HN 0.380 nan 8.230 nan 0.000 0.432 294 C N -0.440 118.608 119.300 -0.420 0.000 2.514 294 C HA -0.050 4.410 4.460 -0.001 0.000 0.271 294 C C 2.700 177.622 174.990 -0.114 0.000 1.399 294 C CA 0.062 58.987 59.018 -0.155 0.000 1.765 294 C CB -0.906 26.592 27.740 -0.403 0.000 1.893 294 C HN 0.605 nan 8.230 nan 0.000 0.531 295 Q N 1.084 120.772 119.800 -0.186 0.000 2.197 295 Q HA -0.209 4.131 4.340 -0.001 0.000 0.207 295 Q C 0.396 176.399 176.000 0.005 0.000 0.984 295 Q CA 1.867 57.596 55.803 -0.125 0.000 0.869 295 Q CB -0.351 28.298 28.738 -0.148 0.000 0.906 295 Q HN 0.500 nan 8.270 nan 0.000 0.426 296 D N 0.564 120.985 120.400 0.034 0.000 2.424 296 D HA 0.255 4.895 4.640 -0.001 0.000 0.220 296 D C -0.217 176.159 176.300 0.125 0.000 1.150 296 D CA -0.074 53.968 54.000 0.070 0.000 0.831 296 D CB 0.276 41.099 40.800 0.039 0.000 0.981 296 D HN 0.226 nan 8.370 nan 0.000 0.500 297 L N 1.286 122.634 121.223 0.209 0.000 2.416 297 L HA 0.125 4.464 4.340 -0.001 0.000 0.272 297 L C -0.971 176.001 176.870 0.170 0.000 1.161 297 L CA -1.405 53.573 54.840 0.230 0.000 0.845 297 L CB 0.684 42.967 42.059 0.372 0.000 1.119 297 L HN -0.265 nan 8.230 nan 0.000 0.464 298 P HA -0.214 nan 4.420 nan 0.000 0.216 298 P C 1.580 178.881 177.300 0.001 0.000 1.154 298 P CA 1.409 64.531 63.100 0.037 0.000 0.865 298 P CB -0.059 31.644 31.700 0.006 0.000 0.789 299 C N -3.984 115.279 119.300 -0.060 0.000 2.437 299 C HA 0.041 4.501 4.460 -0.001 0.000 0.283 299 C C 1.812 176.607 174.990 -0.324 0.000 1.424 299 C CA -0.078 58.796 59.018 -0.239 0.000 1.782 299 C CB -2.369 25.135 27.740 -0.393 0.000 1.833 299 C HN 0.020 nan 8.230 nan 0.000 0.532 300 F N 2.579 122.556 119.950 0.044 0.000 2.684 300 F HA 0.281 4.807 4.527 -0.001 0.000 0.298 300 F C 1.539 177.368 175.800 0.049 0.000 1.120 300 F CA -0.112 57.928 58.000 0.068 0.000 1.332 300 F CB -0.381 38.666 39.000 0.077 0.000 0.986 300 F HN 0.250 nan 8.300 nan 0.000 0.524 301 S N -0.394 115.393 115.700 0.145 0.000 2.584 301 S HA 0.114 4.583 4.470 -0.001 0.000 0.270 301 S C 1.728 176.383 174.600 0.092 0.000 1.346 301 S CA -0.608 57.651 58.200 0.099 0.000 1.018 301 S CB 1.001 64.233 63.200 0.053 0.000 0.899 301 S HN 0.432 nan 8.310 nan 0.000 0.542 302 R N 0.835 121.376 120.500 0.069 0.000 2.112 302 R HA -0.224 4.116 4.340 -0.001 0.000 0.242 302 R C 2.356 178.689 176.300 0.055 0.000 1.137 302 R CA 2.302 58.437 56.100 0.058 0.000 0.944 302 R CB -0.735 29.588 30.300 0.038 0.000 0.857 302 R HN 0.972 nan 8.270 nan 0.000 0.435 303 E N 0.119 120.343 120.200 0.041 0.000 2.114 303 E HA -0.234 4.116 4.350 -0.001 0.000 0.199 303 E C 1.710 178.331 176.600 0.034 0.000 1.008 303 E CA 1.760 58.178 56.400 0.030 0.000 0.810 303 E CB 0.192 29.901 29.700 0.016 0.000 0.739 303 E HN 0.156 nan 8.360 nan 0.000 0.456 304 K N 0.105 120.526 120.400 0.035 0.000 2.044 304 K HA -0.059 4.261 4.320 -0.001 0.000 0.204 304 K C 2.364 179.022 176.600 0.096 0.000 1.049 304 K CA 0.769 57.069 56.287 0.023 0.000 0.945 304 K CB -0.453 32.028 32.500 -0.031 0.000 0.724 304 K HN 0.273 nan 8.250 nan 0.000 0.440 305 L N 0.759 122.080 121.223 0.164 0.000 2.043 305 L HA -0.215 4.125 4.340 -0.001 0.000 0.212 305 L C 2.521 179.543 176.870 0.252 0.000 1.075 305 L CA 1.114 56.120 54.840 0.276 0.000 0.752 305 L CB -0.533 41.631 42.059 0.175 0.000 0.891 305 L HN 0.135 nan 8.230 nan 0.000 0.432 306 M N -0.764 118.919 119.600 0.139 0.000 2.229 306 M HA -0.190 4.290 4.480 -0.001 0.000 0.264 306 M C 2.108 178.476 176.300 0.113 0.000 1.063 306 M CA 1.554 56.919 55.300 0.109 0.000 1.114 306 M CB -1.051 31.588 32.600 0.065 0.000 1.387 306 M HN 0.322 nan 8.290 nan 0.000 0.420 307 Q N 0.079 119.935 119.800 0.093 0.000 2.488 307 Q HA 0.258 4.597 4.340 -0.001 0.000 0.211 307 Q C 0.801 176.840 176.000 0.065 0.000 0.967 307 Q CA 0.429 56.266 55.803 0.056 0.000 0.926 307 Q CB -0.015 28.731 28.738 0.013 0.000 0.992 307 Q HN 0.639 nan 8.270 nan 0.000 0.506 308 G N 0.804 109.695 108.800 0.152 0.000 2.661 308 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.685 308 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.685 308 G C -1.000 173.785 174.900 -0.192 0.000 1.298 308 G CA -0.778 44.397 45.100 0.124 0.000 0.855 308 G HN 0.205 nan 8.290 nan 0.000 0.560 309 F N 1.895 121.362 119.950 -0.805 0.000 2.538 309 F HA 0.514 5.041 4.527 -0.001 0.000 0.371 309 F C 0.697 176.272 175.800 -0.375 0.000 1.087 309 F CA 0.366 57.831 58.000 -0.891 0.000 1.250 309 F CB 0.546 39.017 39.000 -0.882 0.000 1.110 309 F HN 0.961 nan 8.300 nan 0.000 0.570 310 N N 2.883 120.950 118.700 -1.055 0.000 2.262 310 N HA 0.223 4.963 4.740 -0.001 0.000 0.295 310 N C 0.064 174.990 175.510 -0.972 0.000 1.161 310 N CA -0.680 51.923 53.050 -0.744 0.000 0.767 310 N CB 1.228 39.467 38.487 -0.414 0.000 1.499 310 N HN 0.488 nan 8.380 nan 0.000 0.476 311 E N 0.435 120.338 120.200 -0.495 0.000 2.209 311 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 311 E C 0.303 176.727 176.600 -0.292 0.000 0.993 311 E CA 1.200 57.419 56.400 -0.303 0.000 0.819 311 E CB -0.163 29.464 29.700 -0.122 0.000 0.745 311 E HN 0.820 nan 8.360 nan 0.000 0.477 312 D N 0.142 120.347 120.400 -0.325 0.000 2.178 312 D HA -0.111 4.529 4.640 -0.001 0.000 0.201 312 D C 1.998 178.105 176.300 -0.321 0.000 0.980 312 D CA 0.925 54.766 54.000 -0.265 0.000 0.842 312 D CB 0.058 40.715 40.800 -0.238 0.000 0.948 312 D HN 0.081 nan 8.370 nan 0.000 0.472 313 M N 0.010 119.298 119.600 -0.521 0.000 2.080 313 M HA -0.150 4.330 4.480 -0.001 0.000 0.260 313 M C 2.381 178.583 176.300 -0.164 0.000 1.068 313 M CA 1.688 56.619 55.300 -0.615 0.000 1.109 313 M CB -0.306 31.779 32.600 -0.859 0.000 1.342 313 M HN 0.110 nan 8.290 nan 0.000 0.405 314 A N 0.744 123.519 122.820 -0.074 0.000 1.902 314 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 314 A C 2.092 179.731 177.584 0.092 0.000 1.181 314 A CA 1.873 54.014 52.037 0.173 0.000 0.623 314 A CB -0.924 18.237 19.000 0.269 0.000 0.818 314 A HN 0.628 nan 8.150 nan 0.000 0.443 315 I N -2.186 118.384 120.570 0.000 0.000 2.286 315 I HA -0.108 4.062 4.170 -0.001 0.000 0.245 315 I C 1.780 177.896 176.117 -0.000 0.000 1.104 315 I CA 2.088 63.386 61.300 -0.004 0.000 1.397 315 I CB -0.419 37.560 38.000 -0.035 0.000 1.072 315 I HN 0.111 nan 8.210 nan 0.000 0.417 316 E N 1.591 121.779 120.200 -0.020 0.000 2.072 316 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 316 E C 2.400 179.037 176.600 0.062 0.000 0.985 316 E CA 1.544 57.938 56.400 -0.010 0.000 0.801 316 E CB -0.569 29.112 29.700 -0.031 0.000 0.750 316 E HN 0.674 nan 8.360 nan 0.000 0.452 317 A N 1.255 124.191 122.820 0.194 0.000 1.902 317 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 317 A C 2.181 179.908 177.584 0.239 0.000 1.181 317 A CA 1.887 54.124 52.037 0.334 0.000 0.623 317 A CB -0.539 18.727 19.000 0.442 0.000 0.818 317 A HN 0.277 nan 8.150 nan 0.000 0.443 318 Q N -0.850 119.046 119.800 0.160 0.000 2.083 318 Q HA -0.230 4.109 4.340 -0.001 0.000 0.198 318 Q C 2.296 178.338 176.000 0.070 0.000 0.969 318 Q CA 1.684 57.563 55.803 0.127 0.000 0.838 318 Q CB -0.179 28.613 28.738 0.090 0.000 0.900 318 Q HN 0.818 nan 8.270 nan 0.000 0.436 319 Q N -0.302 119.507 119.800 0.015 0.000 2.079 319 Q HA -0.152 4.188 4.340 -0.001 0.000 0.200 319 Q C 1.799 177.734 176.000 -0.108 0.000 0.974 319 Q CA 1.153 56.935 55.803 -0.036 0.000 0.840 319 Q CB 0.206 28.913 28.738 -0.051 0.000 0.898 319 Q HN 0.121 nan 8.270 nan 0.000 0.430 320 K N -0.474 119.788 120.400 -0.231 0.000 2.076 320 K HA -0.040 4.280 4.320 -0.001 0.000 0.204 320 K C 1.145 177.366 176.600 -0.632 0.000 1.051 320 K CA 1.000 56.931 56.287 -0.594 0.000 0.949 320 K CB 0.196 32.059 32.500 -1.060 0.000 0.726 320 K HN 0.249 nan 8.250 nan 0.000 0.443 321 F N 0.691 120.711 119.950 0.116 0.000 2.781 321 F HA 0.273 4.799 4.527 -0.001 0.000 0.322 321 F C -0.051 175.914 175.800 0.274 0.000 1.108 321 F CA -0.730 57.370 58.000 0.167 0.000 1.179 321 F CB 0.427 39.496 39.000 0.114 0.000 1.072 321 F HN -0.212 nan 8.300 nan 0.000 0.545 322 K N 0.878 121.461 120.400 0.304 0.000 3.096 322 K HA -0.194 4.125 4.320 -0.001 0.000 0.266 322 K C -0.392 176.403 176.600 0.326 0.000 1.043 322 K CA 0.462 56.899 56.287 0.250 0.000 0.758 322 K CB -2.324 30.291 32.500 0.192 0.000 1.260 322 K HN 0.411 nan 8.250 nan 0.000 0.481 323 I N 1.382 122.160 120.570 0.347 0.000 2.331 323 I HA 0.090 4.259 4.170 -0.001 0.000 0.292 323 I C 1.255 177.519 176.117 0.246 0.000 0.998 323 I CA -0.501 61.017 61.300 0.363 0.000 1.267 323 I CB 0.943 39.143 38.000 0.333 0.000 1.386 323 I HN 0.128 nan 8.210 nan 0.000 0.476 324 N N 6.143 124.969 118.700 0.210 0.000 2.479 324 N HA -0.029 4.710 4.740 -0.001 0.000 0.257 324 N C 0.953 176.449 175.510 -0.023 0.000 1.232 324 N CA 0.159 53.215 53.050 0.010 0.000 0.920 324 N CB 1.080 39.456 38.487 -0.184 0.000 1.105 324 N HN 0.631 nan 8.380 nan 0.000 0.444 325 K N 2.427 122.818 120.400 -0.015 0.000 2.103 325 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 325 K C 1.511 178.095 176.600 -0.026 0.000 1.048 325 K CA 1.495 57.809 56.287 0.045 0.000 0.930 325 K CB 0.116 32.647 32.500 0.052 0.000 0.716 325 K HN 0.626 nan 8.250 nan 0.000 0.444 326 Q N -1.020 118.691 119.800 -0.148 0.000 2.230 326 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 326 Q C 1.667 177.650 176.000 -0.028 0.000 0.963 326 Q CA 1.449 57.166 55.803 -0.143 0.000 0.866 326 Q CB -0.008 28.628 28.738 -0.171 0.000 0.931 326 Q HN 0.639 nan 8.270 nan 0.000 0.452 327 H N -0.578 118.531 119.070 0.064 0.000 2.403 327 H HA 0.087 4.642 4.556 -0.001 0.000 0.298 327 H C 2.119 177.503 175.328 0.094 0.000 1.059 327 H CA 0.425 56.516 56.048 0.071 0.000 1.363 327 H CB 0.126 29.942 29.762 0.090 0.000 1.410 327 H HN 0.254 nan 8.280 nan 0.000 0.528 328 A N 1.534 124.508 122.820 0.256 0.000 1.940 328 A HA -0.259 4.061 4.320 -0.001 0.000 0.219 328 A C 2.238 180.064 177.584 0.402 0.000 1.176 328 A CA 1.911 54.169 52.037 0.369 0.000 0.631 328 A CB -0.504 18.769 19.000 0.456 0.000 0.814 328 A HN 0.283 nan 8.150 nan 0.000 0.446 329 R N -0.083 120.486 120.500 0.114 0.000 2.073 329 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 329 R C 2.301 178.672 176.300 0.119 0.000 1.134 329 R CA 1.933 57.944 56.100 -0.148 0.000 0.952 329 R CB -0.383 29.676 30.300 -0.401 0.000 0.850 329 R HN 0.558 nan 8.270 nan 0.000 0.433 330 R N -0.414 120.143 120.500 0.096 0.000 2.096 330 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 330 R C 2.270 178.610 176.300 0.066 0.000 1.127 330 R CA 1.539 57.688 56.100 0.081 0.000 0.968 330 R CB -0.526 29.817 30.300 0.071 0.000 0.861 330 R HN 0.096 nan 8.270 nan 0.000 0.440 331 V N 0.711 120.668 119.914 0.072 0.000 2.287 331 V HA -0.312 3.808 4.120 -0.001 0.000 0.248 331 V C 2.077 178.167 176.094 -0.006 0.000 1.053 331 V CA 2.010 64.277 62.300 -0.056 0.000 1.027 331 V CB -0.693 31.011 31.823 -0.198 0.000 0.646 331 V HN 0.330 nan 8.190 nan 0.000 0.447 332 Y N 1.534 121.949 120.300 0.191 0.000 2.081 332 Y HA -0.281 4.269 4.550 -0.001 0.000 0.280 332 Y C 2.583 178.589 175.900 0.177 0.000 1.163 332 Y CA 2.260 60.576 58.100 0.360 0.000 1.135 332 Y CB -0.337 38.500 38.460 0.628 0.000 0.970 332 Y HN 0.288 nan 8.280 nan 0.000 0.498 333 E N 0.561 120.662 120.200 -0.165 0.000 2.077 333 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 333 E C 2.370 178.838 176.600 -0.219 0.000 0.989 333 E CA 1.823 58.050 56.400 -0.289 0.000 0.800 333 E CB -0.446 29.233 29.700 -0.035 0.000 0.746 333 E HN 0.654 nan 8.360 nan 0.000 0.452 334 I N 0.890 121.381 120.570 -0.130 0.000 2.252 334 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 334 I C 2.494 178.536 176.117 -0.125 0.000 1.102 334 I CA 0.803 62.039 61.300 -0.107 0.000 1.385 334 I CB -0.222 37.727 38.000 -0.086 0.000 1.064 334 I HN 0.015 nan 8.210 nan 0.000 0.414 335 L N 0.147 121.282 121.223 -0.147 0.000 2.093 335 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 335 L C 2.752 179.552 176.870 -0.116 0.000 1.085 335 L CA 1.126 55.896 54.840 -0.117 0.000 0.755 335 L CB -0.540 41.466 42.059 -0.089 0.000 0.904 335 L HN 0.209 nan 8.230 nan 0.000 0.435 336 R N 0.627 120.990 120.500 -0.228 0.000 2.081 336 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 336 R C 2.321 178.546 176.300 -0.125 0.000 1.131 336 R CA 1.341 57.310 56.100 -0.219 0.000 0.960 336 R CB -0.213 29.820 30.300 -0.445 0.000 0.856 336 R HN 0.299 nan 8.270 nan 0.000 0.436 337 L N 0.469 121.617 121.223 -0.124 0.000 2.131 337 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 337 L C 2.268 179.106 176.870 -0.052 0.000 1.092 337 L CA 0.622 55.417 54.840 -0.073 0.000 0.759 337 L CB -0.205 41.813 42.059 -0.067 0.000 0.903 337 L HN 0.260 nan 8.230 nan 0.000 0.435 338 L N -0.963 120.226 121.223 -0.058 0.000 2.313 338 L HA 0.030 4.369 4.340 -0.001 0.000 0.214 338 L C 0.816 177.669 176.870 -0.028 0.000 1.119 338 L CA 0.643 55.458 54.840 -0.041 0.000 0.809 338 L CB 0.205 42.234 42.059 -0.049 0.000 0.933 338 L HN 0.082 nan 8.230 nan 0.000 0.449 339 V N 0.000 119.898 119.914 -0.026 0.000 2.409 339 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 339 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 339 V CB 0.000 31.825 31.823 0.003 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556