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 3mf4_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQKILIVEDS XTIRRXLIQA IAQQTGLEID AFDTLEGARH CQGDEYVVAL DATA SEQUENCE VDLTLPDAPS GEAVKVLLER GLPVVILTAD ISEDKREAWL EAGVLDYVXK DATA SEQUENCE DSRHSLQYAV GLVHRLYLNQ QIEVLVVDDS RTSRHRTXAQ LRKQLLQVHE DATA SEQUENCE ASHAREALAT LEQHPAIRLV LVDYYXPEID GISLVRXLRE RYSKQQLAII DATA SEQUENCE GISVSDKRGL SARYLKQGAN DFLNQPFEPE ELQCRVSHNL EALEQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.715 176.600 0.192 0.000 0.988 2 K CA 0.000 56.339 56.287 0.086 0.000 0.838 2 K CB 0.000 32.540 32.500 0.067 0.000 1.064 3 Q N 1.261 121.110 119.800 0.081 0.000 2.118 3 Q HA 0.185 4.530 4.340 0.008 0.000 0.219 3 Q C -0.819 175.134 176.000 -0.080 0.000 0.794 3 Q CA -0.005 55.805 55.803 0.011 0.000 1.035 3 Q CB 0.998 29.727 28.738 -0.016 0.000 1.177 3 Q HN 0.252 nan 8.270 nan 0.000 0.478 4 K N 1.000 121.375 120.400 -0.042 0.000 2.371 4 K HA 0.497 4.821 4.320 0.008 0.000 0.251 4 K C -0.892 175.810 176.600 0.171 0.000 0.934 4 K CA -0.869 55.405 56.287 -0.022 0.000 0.798 4 K CB 2.356 34.727 32.500 -0.215 0.000 1.204 4 K HN -0.087 nan 8.250 nan 0.000 0.427 5 I N 2.956 123.647 120.570 0.202 0.000 2.441 5 I HA 0.303 4.477 4.170 0.008 0.000 0.295 5 I C -0.410 175.860 176.117 0.254 0.000 0.994 5 I CA -1.032 60.397 61.300 0.215 0.000 1.144 5 I CB 1.215 39.263 38.000 0.081 0.000 1.314 5 I HN 0.474 nan 8.210 nan 0.000 0.445 6 L N 7.610 128.893 121.223 0.100 0.000 2.309 6 L HA 0.611 4.955 4.340 0.008 0.000 0.282 6 L C -0.689 176.151 176.870 -0.050 0.000 1.036 6 L CA 0.013 54.774 54.840 -0.132 0.000 0.806 6 L CB 0.926 42.639 42.059 -0.576 0.000 1.220 6 L HN 0.394 nan 8.230 nan 0.000 0.429 7 I N 5.435 125.990 120.570 -0.025 0.000 2.466 7 I HA 0.441 4.616 4.170 0.008 0.000 0.289 7 I C -1.082 175.052 176.117 0.029 0.000 1.026 7 I CA -0.806 60.485 61.300 -0.015 0.000 1.078 7 I CB 2.087 40.068 38.000 -0.032 0.000 1.249 7 I HN 0.221 nan 8.210 nan 0.000 0.429 8 V N 4.769 124.698 119.914 0.025 0.000 2.357 8 V HA 0.548 4.672 4.120 0.008 0.000 0.281 8 V C -0.697 175.407 176.094 0.017 0.000 1.015 8 V CA -0.409 61.925 62.300 0.056 0.000 0.827 8 V CB 1.227 33.070 31.823 0.034 0.000 1.018 8 V HN 0.765 nan 8.190 nan 0.000 0.432 9 E N 3.341 123.553 120.200 0.021 0.000 2.343 9 E HA 0.289 4.644 4.350 0.008 0.000 0.288 9 E C 0.060 176.665 176.600 0.008 0.000 0.907 9 E CA -0.411 55.990 56.400 0.002 0.000 0.792 9 E CB 1.636 31.330 29.700 -0.009 0.000 1.275 9 E HN 0.551 nan 8.360 nan 0.000 0.402 10 D N 2.291 122.695 120.400 0.007 0.000 2.289 10 D HA -0.006 4.638 4.640 0.008 0.000 0.207 10 D C 0.808 177.110 176.300 0.003 0.000 0.966 10 D CA 0.145 54.151 54.000 0.009 0.000 0.868 10 D CB 0.108 40.914 40.800 0.010 0.000 0.943 10 D HN 0.234 nan 8.370 nan 0.000 0.514 14 I N 1.616 122.180 120.570 -0.010 0.000 2.252 14 I HA -0.009 4.166 4.170 0.008 0.000 0.245 14 I C 2.672 178.780 176.117 -0.016 0.000 1.102 14 I CA 1.394 62.687 61.300 -0.012 0.000 1.385 14 I CB -0.192 37.802 38.000 -0.011 0.000 1.064 14 I HN 0.124 nan 8.210 nan 0.000 0.414 15 R N 0.930 121.419 120.500 -0.018 0.000 2.083 15 R HA -0.122 4.223 4.340 0.008 0.000 0.237 15 R C 1.375 177.656 176.300 -0.031 0.000 1.137 15 R CA 1.168 57.252 56.100 -0.027 0.000 0.951 15 R CB -0.015 30.267 30.300 -0.030 0.000 0.851 15 R HN 0.226 nan 8.270 nan 0.000 0.434 19 I N 0.954 121.502 120.570 -0.036 0.000 2.179 19 I HA -0.267 3.907 4.170 0.008 0.000 0.242 19 I C 2.583 178.674 176.117 -0.044 0.000 1.088 19 I CA 1.730 63.002 61.300 -0.046 0.000 1.357 19 I CB -0.322 37.646 38.000 -0.054 0.000 1.051 19 I HN 0.428 nan 8.210 nan 0.000 0.409 20 Q N 1.780 121.558 119.800 -0.037 0.000 2.061 20 Q HA -0.254 4.090 4.340 0.008 0.000 0.204 20 Q C 2.243 178.220 176.000 -0.037 0.000 0.984 20 Q CA 2.507 58.289 55.803 -0.035 0.000 0.846 20 Q CB -0.187 28.535 28.738 -0.026 0.000 0.902 20 Q HN 0.533 nan 8.270 nan 0.000 0.421 21 A N 0.796 123.596 122.820 -0.033 0.000 1.872 21 A HA -0.081 4.243 4.320 0.008 0.000 0.214 21 A C 2.263 179.816 177.584 -0.052 0.000 1.187 21 A CA 1.232 53.249 52.037 -0.033 0.000 0.614 21 A CB -0.651 18.338 19.000 -0.019 0.000 0.826 21 A HN 0.423 nan 8.150 nan 0.000 0.442 22 I N -0.124 120.414 120.570 -0.053 0.000 2.226 22 I HA -0.279 3.896 4.170 0.008 0.000 0.245 22 I C 2.983 179.040 176.117 -0.100 0.000 1.100 22 I CA 1.005 62.260 61.300 -0.075 0.000 1.374 22 I CB -0.326 37.641 38.000 -0.057 0.000 1.057 22 I HN 0.363 nan 8.210 nan 0.000 0.413 23 A N 0.088 122.859 122.820 -0.081 0.000 1.883 23 A HA -0.308 4.016 4.320 0.008 0.000 0.217 23 A C 2.334 179.866 177.584 -0.088 0.000 1.186 23 A CA 2.116 54.103 52.037 -0.083 0.000 0.624 23 A CB -0.757 18.204 19.000 -0.065 0.000 0.822 23 A HN 0.537 nan 8.150 nan 0.000 0.444 24 Q N -0.972 118.783 119.800 -0.075 0.000 2.083 24 Q HA -0.176 4.169 4.340 0.008 0.000 0.198 24 Q C 2.110 178.058 176.000 -0.085 0.000 0.969 24 Q CA 1.592 57.354 55.803 -0.067 0.000 0.838 24 Q CB -0.104 28.606 28.738 -0.048 0.000 0.900 24 Q HN 0.805 nan 8.270 nan 0.000 0.436 25 Q N -0.800 118.938 119.800 -0.104 0.000 2.302 25 Q HA -0.028 4.316 4.340 0.008 0.000 0.202 25 Q C 1.666 177.515 176.000 -0.251 0.000 0.936 25 Q CA 1.532 57.258 55.803 -0.129 0.000 0.886 25 Q CB 0.613 29.294 28.738 -0.095 0.000 0.986 25 Q HN 0.495 nan 8.270 nan 0.000 0.487 26 T N -5.119 109.253 114.554 -0.302 0.000 2.964 26 T HA 0.273 4.628 4.350 0.008 0.000 0.249 26 T C 1.473 175.978 174.700 -0.326 0.000 1.000 26 T CA 0.618 62.413 62.100 -0.509 0.000 0.992 26 T CB 0.693 69.264 68.868 -0.495 0.000 1.087 26 T HN 0.313 nan 8.240 nan 0.000 0.489 27 G N 1.796 110.469 108.800 -0.212 0.000 2.168 27 G HA2 -0.230 3.735 3.960 0.008 0.000 0.263 27 G HA3 -0.230 3.735 3.960 0.008 0.000 0.263 27 G C 0.012 174.804 174.900 -0.180 0.000 0.977 27 G CA 0.511 45.515 45.100 -0.160 0.000 0.659 27 G HN 0.689 nan 8.290 nan 0.000 0.533 28 L N 0.446 121.534 121.223 -0.225 0.000 2.439 28 L HA 0.357 4.701 4.340 0.008 0.000 0.269 28 L C 1.143 177.927 176.870 -0.143 0.000 1.179 28 L CA -0.294 54.404 54.840 -0.237 0.000 0.828 28 L CB 0.642 42.547 42.059 -0.257 0.000 1.106 28 L HN 0.362 nan 8.230 nan 0.000 0.467 29 E N 2.300 122.426 120.200 -0.123 0.000 2.398 29 E HA 0.329 4.683 4.350 0.008 0.000 0.263 29 E C -1.121 175.459 176.600 -0.032 0.000 1.046 29 E CA -0.114 56.242 56.400 -0.073 0.000 0.908 29 E CB 0.659 30.317 29.700 -0.071 0.000 0.963 29 E HN 0.321 nan 8.360 nan 0.000 0.431 30 I N 3.325 123.885 120.570 -0.017 0.000 2.571 30 I HA 0.239 4.414 4.170 0.008 0.000 0.289 30 I C -1.136 174.981 176.117 0.000 0.000 1.115 30 I CA -0.883 60.421 61.300 0.007 0.000 1.045 30 I CB 2.030 40.008 38.000 -0.036 0.000 1.238 30 I HN 0.349 nan 8.210 nan 0.000 0.424 31 D N 5.578 126.015 120.400 0.062 0.000 2.256 31 D HA 0.665 5.310 4.640 0.008 0.000 0.240 31 D C -0.612 175.518 176.300 -0.283 0.000 1.062 31 D CA -0.153 53.792 54.000 -0.092 0.000 0.832 31 D CB 2.393 43.301 40.800 0.180 0.000 1.135 31 D HN 0.607 nan 8.370 nan 0.000 0.484 32 A N 2.529 124.999 122.820 -0.584 0.000 2.374 32 A HA 0.726 5.050 4.320 0.008 0.000 0.305 32 A C -1.309 175.820 177.584 -0.758 0.000 1.053 32 A CA -0.650 51.108 52.037 -0.465 0.000 0.726 32 A CB 0.749 19.608 19.000 -0.234 0.000 1.229 32 A HN 0.392 nan 8.150 nan 0.000 0.431 33 F N 0.848 120.783 119.950 -0.024 0.000 2.563 33 F HA 0.405 4.936 4.527 0.008 0.000 0.316 33 F C 0.732 176.519 175.800 -0.023 0.000 1.076 33 F CA -0.709 57.280 58.000 -0.020 0.000 0.921 33 F CB 2.210 41.197 39.000 -0.022 0.000 1.209 33 F HN 0.639 nan 8.300 nan 0.000 0.462 34 D N -1.457 119.043 120.400 0.167 0.000 2.339 34 D HA 0.079 4.724 4.640 0.008 0.000 0.217 34 D C 0.252 176.596 176.300 0.073 0.000 1.050 34 D CA 0.331 54.382 54.000 0.084 0.000 0.856 34 D CB -0.244 40.586 40.800 0.050 0.000 0.922 34 D HN 0.493 nan 8.370 nan 0.000 0.518 35 T N -3.348 111.263 114.554 0.096 0.000 2.896 35 T HA 0.359 4.713 4.350 0.008 0.000 0.297 35 T C 0.577 175.279 174.700 0.005 0.000 1.108 35 T CA -0.936 61.185 62.100 0.037 0.000 1.004 35 T CB 1.645 70.524 68.868 0.019 0.000 1.159 35 T HN -0.093 nan 8.240 nan 0.000 0.499 36 L N 0.729 121.934 121.223 -0.029 0.000 2.131 36 L HA 0.081 4.426 4.340 0.008 0.000 0.210 36 L C 2.450 179.249 176.870 -0.119 0.000 1.092 36 L CA 1.875 56.674 54.840 -0.069 0.000 0.759 36 L CB -0.909 41.115 42.059 -0.058 0.000 0.903 36 L HN 0.920 nan 8.230 nan 0.000 0.435 37 E N -0.128 120.016 120.200 -0.093 0.000 2.153 37 E HA -0.179 4.175 4.350 0.008 0.000 0.194 37 E C 2.017 178.510 176.600 -0.178 0.000 0.988 37 E CA 1.130 57.464 56.400 -0.110 0.000 0.811 37 E CB -0.308 29.355 29.700 -0.062 0.000 0.746 37 E HN 0.632 nan 8.360 nan 0.000 0.466 38 G N 0.681 109.357 108.800 -0.207 0.000 2.432 38 G HA2 -0.185 3.779 3.960 0.008 0.000 0.219 38 G HA3 -0.185 3.779 3.960 0.008 0.000 0.219 38 G C 1.440 175.652 174.900 -1.148 0.000 1.135 38 G CA 0.802 45.645 45.100 -0.428 0.000 0.767 38 G HN 0.353 nan 8.290 nan 0.000 0.550 39 A N 0.874 123.155 122.820 -0.898 0.000 2.327 39 A HA 0.258 4.582 4.320 0.008 0.000 0.228 39 A C 2.180 179.543 177.584 -0.369 0.000 1.275 39 A CA 0.696 52.277 52.037 -0.760 0.000 0.875 39 A CB -0.363 18.404 19.000 -0.388 0.000 0.925 39 A HN 0.525 nan 8.150 nan 0.000 0.493 40 R N -0.854 119.463 120.500 -0.305 0.000 2.081 40 R HA -0.150 4.194 4.340 0.008 0.000 0.235 40 R C 1.218 177.399 176.300 -0.197 0.000 1.131 40 R CA 1.644 57.612 56.100 -0.219 0.000 0.960 40 R CB -0.766 29.400 30.300 -0.224 0.000 0.856 40 R HN 0.595 nan 8.270 nan 0.000 0.436 41 H N 0.307 119.307 119.070 -0.117 0.000 2.546 41 H HA 0.091 4.651 4.556 0.007 0.000 0.277 41 H C 0.279 175.617 175.328 0.016 0.000 1.004 41 H CA 0.346 56.372 56.048 -0.036 0.000 1.231 41 H CB -0.014 29.742 29.762 -0.011 0.000 1.382 41 H HN 0.198 nan 8.280 nan 0.000 0.580 42 C N 3.615 122.969 119.300 0.091 0.000 2.651 42 C HA 0.116 4.581 4.460 0.008 0.000 0.410 42 C C 0.993 176.069 174.990 0.144 0.000 1.372 42 C CA -0.338 58.780 59.018 0.167 0.000 1.707 42 C CB -0.676 27.043 27.740 -0.035 0.000 2.501 42 C HN 0.512 nan 8.230 nan 0.000 0.598 43 Q N 2.739 122.677 119.800 0.230 0.000 2.297 43 Q HA 0.536 4.881 4.340 0.008 0.000 0.268 43 Q C 0.989 177.110 176.000 0.202 0.000 1.045 43 Q CA -0.476 55.419 55.803 0.154 0.000 0.861 43 Q CB 1.320 30.120 28.738 0.103 0.000 1.344 43 Q HN 0.614 nan 8.270 nan 0.000 0.452 44 G N 1.541 110.417 108.800 0.126 0.000 2.450 44 G HA2 -0.313 3.652 3.960 0.008 0.000 0.220 44 G HA3 -0.313 3.652 3.960 0.008 0.000 0.220 44 G C 0.802 175.773 174.900 0.118 0.000 1.130 44 G CA 1.226 46.400 45.100 0.122 0.000 0.760 44 G HN 0.907 nan 8.290 nan 0.000 0.557 45 D N 0.761 121.208 120.400 0.079 0.000 2.348 45 D HA -0.047 4.597 4.640 0.008 0.000 0.216 45 D C 1.966 178.269 176.300 0.005 0.000 0.970 45 D CA 1.136 55.160 54.000 0.040 0.000 0.889 45 D CB -0.366 40.448 40.800 0.024 0.000 0.912 45 D HN 0.645 nan 8.370 nan 0.000 0.524 46 E N -1.060 119.129 120.200 -0.018 0.000 2.307 46 E HA 0.013 4.368 4.350 0.008 0.000 0.195 46 E C -0.262 176.116 176.600 -0.370 0.000 0.975 46 E CA -0.003 56.260 56.400 -0.229 0.000 0.878 46 E CB -0.225 29.257 29.700 -0.363 0.000 0.845 46 E HN 0.254 nan 8.360 nan 0.000 0.488 47 Y N 0.711 121.040 120.300 0.048 0.000 2.360 47 Y HA 0.205 4.759 4.550 0.008 0.000 0.337 47 Y C 1.255 177.189 175.900 0.057 0.000 1.039 47 Y CA -0.928 57.203 58.100 0.052 0.000 1.109 47 Y CB 1.972 40.463 38.460 0.052 0.000 1.201 47 Y HN -0.275 nan 8.280 nan 0.000 0.458 48 V N 2.330 122.368 119.914 0.207 0.000 2.287 48 V HA -0.138 3.987 4.120 0.008 0.000 0.248 48 V C 0.366 176.550 176.094 0.150 0.000 1.053 48 V CA 1.532 63.932 62.300 0.168 0.000 1.027 48 V CB -0.332 31.606 31.823 0.191 0.000 0.646 48 V HN 0.581 nan 8.190 nan 0.000 0.447 49 V N -2.069 117.944 119.914 0.166 0.000 3.177 49 V HA 0.755 4.880 4.120 0.008 0.000 0.287 49 V C -1.669 174.470 176.094 0.074 0.000 1.465 49 V CA -0.244 62.118 62.300 0.105 0.000 1.020 49 V CB 1.993 33.867 31.823 0.084 0.000 1.152 49 V HN 0.338 nan 8.190 nan 0.000 0.448 50 A N 5.702 128.531 122.820 0.015 0.000 2.303 50 A HA 0.863 5.188 4.320 0.008 0.000 0.320 50 A C -0.987 176.582 177.584 -0.025 0.000 1.192 50 A CA -0.583 51.431 52.037 -0.040 0.000 0.821 50 A CB 0.983 19.932 19.000 -0.086 0.000 1.188 50 A HN 0.935 nan 8.150 nan 0.000 0.492 51 L N 3.114 124.323 121.223 -0.023 0.000 2.260 51 L HA 0.487 4.831 4.340 0.008 0.000 0.289 51 L C -0.802 176.043 176.870 -0.041 0.000 1.057 51 L CA -0.556 54.270 54.840 -0.024 0.000 0.811 51 L CB 1.228 43.282 42.059 -0.008 0.000 1.184 51 L HN 0.408 nan 8.230 nan 0.000 0.429 52 V N 2.005 121.880 119.914 -0.064 0.000 2.483 52 V HA 0.209 4.334 4.120 0.008 0.000 0.297 52 V C -0.360 175.675 176.094 -0.098 0.000 1.027 52 V CA -0.731 61.522 62.300 -0.078 0.000 0.855 52 V CB 2.014 33.780 31.823 -0.094 0.000 0.995 52 V HN 0.629 nan 8.190 nan 0.000 0.424 53 D N 3.089 123.448 120.400 -0.069 0.000 2.345 53 D HA 0.270 4.915 4.640 0.008 0.000 0.247 53 D C 0.891 177.144 176.300 -0.079 0.000 1.108 53 D CA 0.021 53.980 54.000 -0.067 0.000 0.894 53 D CB 1.432 42.211 40.800 -0.036 0.000 1.203 53 D HN 0.427 nan 8.370 nan 0.000 0.430 54 L N 1.839 123.011 121.223 -0.086 0.000 2.509 54 L HA 0.078 4.423 4.340 0.008 0.000 0.222 54 L C 1.281 178.137 176.870 -0.024 0.000 1.123 54 L CA 0.522 55.323 54.840 -0.064 0.000 0.856 54 L CB -0.361 41.663 42.059 -0.058 0.000 0.985 54 L HN 0.495 nan 8.230 nan 0.000 0.456 55 T N -1.102 113.442 114.554 -0.018 0.000 3.383 55 T HA 0.493 4.847 4.350 0.008 0.000 0.324 55 T C -0.163 174.533 174.700 -0.007 0.000 1.822 55 T CA -0.368 61.729 62.100 -0.006 0.000 1.424 55 T CB -0.427 68.442 68.868 0.001 0.000 1.093 55 T HN -0.035 nan 8.240 nan 0.000 0.748 56 L N 2.123 123.340 121.223 -0.010 0.000 2.379 56 L HA 0.404 4.748 4.340 0.008 0.000 0.269 56 L C -1.372 175.496 176.870 -0.004 0.000 1.084 56 L CA -2.875 51.961 54.840 -0.007 0.000 0.802 56 L CB 1.683 43.736 42.059 -0.011 0.000 1.175 56 L HN 0.080 nan 8.230 nan 0.000 0.448 57 P HA -0.142 nan 4.420 nan 0.000 0.218 57 P C 0.232 177.530 177.300 -0.003 0.000 1.149 57 P CA 1.084 64.184 63.100 0.000 0.000 0.817 57 P CB 0.114 31.816 31.700 0.004 0.000 0.785 58 D N -1.885 118.511 120.400 -0.007 0.000 2.402 58 D HA 0.302 4.946 4.640 0.008 0.000 0.216 58 D C 0.157 176.447 176.300 -0.016 0.000 1.128 58 D CA -0.482 53.510 54.000 -0.012 0.000 0.833 58 D CB -0.023 40.767 40.800 -0.017 0.000 0.971 58 D HN -0.001 nan 8.370 nan 0.000 0.503 59 A N 1.539 124.351 122.820 -0.014 0.000 3.068 59 A HA 0.340 4.665 4.320 0.008 0.000 0.269 59 A C -2.454 175.123 177.584 -0.011 0.000 1.259 59 A CA -0.724 51.304 52.037 -0.015 0.000 0.938 59 A CB 0.927 19.913 19.000 -0.023 0.000 1.433 59 A HN -0.054 nan 8.150 nan 0.000 0.664 60 P HA 0.069 nan 4.420 nan 0.000 0.241 60 P C 0.431 177.735 177.300 0.006 0.000 1.191 60 P CA 0.703 63.803 63.100 -0.000 0.000 0.771 60 P CB 0.444 32.145 31.700 0.002 0.000 0.929 61 S N -0.482 115.223 115.700 0.007 0.000 2.668 61 S HA 0.476 4.951 4.470 0.008 0.000 0.244 61 S C 1.129 175.742 174.600 0.022 0.000 1.140 61 S CA 0.072 58.284 58.200 0.020 0.000 1.134 61 S CB 0.126 63.339 63.200 0.022 0.000 0.954 61 S HN 0.306 nan 8.310 nan 0.000 0.490 62 G N 1.660 110.462 108.800 0.003 0.000 2.176 62 G HA2 -0.293 3.672 3.960 0.008 0.000 0.253 62 G HA3 -0.293 3.672 3.960 0.008 0.000 0.253 62 G C 0.599 175.486 174.900 -0.020 0.000 0.979 62 G CA 0.430 45.522 45.100 -0.014 0.000 0.641 62 G HN 0.508 nan 8.290 nan 0.000 0.530 63 E N 0.522 120.714 120.200 -0.013 0.000 2.209 63 E HA 0.117 4.472 4.350 0.008 0.000 0.196 63 E C 2.776 179.359 176.600 -0.029 0.000 0.993 63 E CA 1.733 58.124 56.400 -0.016 0.000 0.819 63 E CB -0.327 29.365 29.700 -0.014 0.000 0.745 63 E HN 0.903 nan 8.360 nan 0.000 0.477 64 A N 0.440 123.236 122.820 -0.040 0.000 2.019 64 A HA -0.143 4.181 4.320 0.008 0.000 0.219 64 A C 2.375 179.925 177.584 -0.056 0.000 1.164 64 A CA 1.087 53.093 52.037 -0.051 0.000 0.644 64 A CB -0.522 18.445 19.000 -0.054 0.000 0.805 64 A HN 0.151 nan 8.150 nan 0.000 0.449 65 V N 0.546 120.423 119.914 -0.062 0.000 2.233 65 V HA -0.270 3.854 4.120 0.008 0.000 0.247 65 V C 2.532 178.603 176.094 -0.039 0.000 1.050 65 V CA 2.253 64.513 62.300 -0.067 0.000 1.010 65 V CB -0.577 31.189 31.823 -0.095 0.000 0.637 65 V HN 0.469 nan 8.190 nan 0.000 0.444 66 K N -0.181 120.205 120.400 -0.023 0.000 2.097 66 K HA -0.077 4.247 4.320 0.008 0.000 0.205 66 K C 2.130 178.720 176.600 -0.018 0.000 1.050 66 K CA 1.060 57.341 56.287 -0.010 0.000 0.938 66 K CB -0.632 31.868 32.500 -0.001 0.000 0.718 66 K HN 0.396 nan 8.250 nan 0.000 0.442 67 V N 1.916 121.814 119.914 -0.027 0.000 2.343 67 V HA -0.227 3.898 4.120 0.008 0.000 0.247 67 V C 2.377 178.449 176.094 -0.036 0.000 1.051 67 V CA 1.563 63.843 62.300 -0.034 0.000 1.036 67 V CB -0.374 31.422 31.823 -0.044 0.000 0.654 67 V HN 0.203 nan 8.190 nan 0.000 0.451 68 L N -1.157 120.041 121.223 -0.041 0.000 2.131 68 L HA -0.056 4.289 4.340 0.008 0.000 0.206 68 L C 2.344 179.200 176.870 -0.023 0.000 1.087 68 L CA 0.968 55.782 54.840 -0.043 0.000 0.767 68 L CB -0.441 41.582 42.059 -0.061 0.000 0.917 68 L HN 0.265 nan 8.230 nan 0.000 0.441 69 L N -0.169 121.043 121.223 -0.018 0.000 2.081 69 L HA -0.249 4.096 4.340 0.008 0.000 0.212 69 L C 2.344 179.214 176.870 -0.000 0.000 1.080 69 L CA 1.468 56.306 54.840 -0.004 0.000 0.754 69 L CB -0.466 41.593 42.059 0.000 0.000 0.893 69 L HN 0.315 nan 8.230 nan 0.000 0.433 70 E N -0.442 119.754 120.200 -0.005 0.000 2.358 70 E HA -0.101 4.254 4.350 0.008 0.000 0.195 70 E C 1.922 178.521 176.600 -0.003 0.000 1.010 70 E CA 0.263 56.661 56.400 -0.004 0.000 0.856 70 E CB 0.133 29.829 29.700 -0.007 0.000 0.795 70 E HN 0.429 nan 8.360 nan 0.000 0.504 71 R N -0.345 120.153 120.500 -0.004 0.000 2.310 71 R HA 0.068 4.412 4.340 0.008 0.000 0.202 71 R C 0.908 177.220 176.300 0.019 0.000 0.933 71 R CA 0.570 56.672 56.100 0.003 0.000 1.054 71 R CB 0.578 30.876 30.300 -0.003 0.000 0.985 71 R HN 0.192 nan 8.270 nan 0.000 0.489 72 G N 1.097 109.908 108.800 0.018 0.000 2.131 72 G HA2 -0.230 3.734 3.960 0.008 0.000 0.223 72 G HA3 -0.230 3.734 3.960 0.008 0.000 0.223 72 G C -0.266 174.658 174.900 0.040 0.000 0.990 72 G CA -0.463 44.653 45.100 0.027 0.000 0.671 72 G HN 0.092 nan 8.290 nan 0.000 0.521 73 L N 1.660 122.903 121.223 0.033 0.000 2.276 73 L HA 0.511 4.856 4.340 0.008 0.000 0.286 73 L C -1.769 175.118 176.870 0.028 0.000 1.061 73 L CA -1.894 52.971 54.840 0.042 0.000 0.807 73 L CB 1.218 43.285 42.059 0.013 0.000 1.177 73 L HN -0.131 nan 8.230 nan 0.000 0.429 74 P HA 0.117 nan 4.420 nan 0.000 0.268 74 P C -1.007 176.305 177.300 0.021 0.000 1.205 74 P CA -0.120 63.000 63.100 0.033 0.000 0.771 74 P CB 0.799 32.527 31.700 0.046 0.000 0.858 75 V N 4.083 124.003 119.914 0.010 0.000 2.588 75 V HA 0.310 4.434 4.120 0.008 0.000 0.304 75 V C -0.125 175.965 176.094 -0.007 0.000 1.042 75 V CA -0.654 61.639 62.300 -0.013 0.000 0.877 75 V CB 2.398 34.199 31.823 -0.038 0.000 0.996 75 V HN 0.184 nan 8.190 nan 0.000 0.425 76 V N 6.106 126.012 119.914 -0.013 0.000 2.384 76 V HA 0.473 4.598 4.120 0.008 0.000 0.287 76 V C 0.002 176.056 176.094 -0.067 0.000 1.020 76 V CA -0.458 61.836 62.300 -0.010 0.000 0.850 76 V CB 1.719 33.559 31.823 0.027 0.000 0.987 76 V HN 0.678 nan 8.190 nan 0.000 0.436 77 I N 5.617 126.108 120.570 -0.131 0.000 2.441 77 I HA 0.232 4.407 4.170 0.008 0.000 0.287 77 I C -0.192 175.826 176.117 -0.165 0.000 1.049 77 I CA -0.021 61.119 61.300 -0.268 0.000 1.381 77 I CB 0.929 38.525 38.000 -0.674 0.000 1.409 77 I HN 0.390 nan 8.210 nan 0.000 0.523 78 L N 6.251 127.389 121.223 -0.142 0.000 2.264 78 L HA 0.423 4.768 4.340 0.008 0.000 0.289 78 L C 0.123 176.945 176.870 -0.081 0.000 1.044 78 L CA -0.010 54.787 54.840 -0.071 0.000 0.807 78 L CB 1.272 43.303 42.059 -0.046 0.000 1.192 78 L HN 0.545 nan 8.230 nan 0.000 0.425 79 T N 1.396 115.944 114.554 -0.011 0.000 2.916 79 T HA 0.545 4.899 4.350 0.008 0.000 0.298 79 T C 0.542 175.285 174.700 0.072 0.000 1.031 79 T CA 0.025 62.145 62.100 0.033 0.000 0.993 79 T CB 1.807 70.731 68.868 0.093 0.000 1.045 79 T HN 0.600 nan 8.240 nan 0.000 0.454 80 A N 3.268 126.125 122.820 0.062 0.000 2.072 80 A HA 0.315 4.639 4.320 0.008 0.000 0.216 80 A C 0.436 178.058 177.584 0.063 0.000 1.156 80 A CA 0.641 52.708 52.037 0.050 0.000 0.701 80 A CB 0.010 19.029 19.000 0.033 0.000 0.816 80 A HN 0.791 nan 8.150 nan 0.000 0.458 81 D N -1.707 118.747 120.400 0.090 0.000 2.547 81 D HA 0.604 5.248 4.640 0.008 0.000 0.231 81 D C -1.414 174.935 176.300 0.082 0.000 1.099 81 D CA -0.208 53.834 54.000 0.070 0.000 0.901 81 D CB 1.973 42.802 40.800 0.048 0.000 1.478 81 D HN 0.061 nan 8.370 nan 0.000 0.471 82 I N 0.309 120.883 120.570 0.007 0.000 2.865 82 I HA 0.532 4.707 4.170 0.008 0.000 0.302 82 I C -1.233 174.794 176.117 -0.150 0.000 1.140 82 I CA -0.290 60.945 61.300 -0.109 0.000 1.021 82 I CB 1.957 39.912 38.000 -0.075 0.000 1.233 82 I HN 0.544 nan 8.210 nan 0.000 0.427 83 S N 3.293 118.833 115.700 -0.268 0.000 2.588 83 S HA 0.486 4.961 4.470 0.008 0.000 0.269 83 S C 0.305 174.750 174.600 -0.258 0.000 1.157 83 S CA -0.728 57.345 58.200 -0.210 0.000 0.824 83 S CB 1.414 64.505 63.200 -0.182 0.000 1.126 83 S HN 0.634 nan 8.310 nan 0.000 0.464 84 E N 0.773 120.870 120.200 -0.171 0.000 2.058 84 E HA -0.197 4.158 4.350 0.008 0.000 0.194 84 E C 0.808 177.284 176.600 -0.207 0.000 0.997 84 E CA 1.728 58.037 56.400 -0.153 0.000 0.801 84 E CB -0.193 29.451 29.700 -0.093 0.000 0.746 84 E HN 0.617 nan 8.360 nan 0.000 0.450 85 D N 0.495 120.769 120.400 -0.211 0.000 2.117 85 D HA -0.128 4.516 4.640 0.008 0.000 0.197 85 D C 1.856 177.930 176.300 -0.376 0.000 0.987 85 D CA 1.120 54.983 54.000 -0.229 0.000 0.829 85 D CB -0.000 40.694 40.800 -0.176 0.000 0.961 85 D HN -0.040 nan 8.370 nan 0.000 0.460 86 K N 0.622 120.694 120.400 -0.546 0.000 2.057 86 K HA -0.010 4.315 4.320 0.008 0.000 0.206 86 K C 2.051 177.823 176.600 -1.380 0.000 1.050 86 K CA 0.487 56.143 56.287 -1.051 0.000 0.935 86 K CB -0.161 31.655 32.500 -1.141 0.000 0.715 86 K HN -0.030 nan 8.250 nan 0.000 0.439 87 R N 0.595 120.569 120.500 -0.876 0.000 2.083 87 R HA -0.185 4.160 4.340 0.008 0.000 0.237 87 R C 1.916 178.068 176.300 -0.247 0.000 1.137 87 R CA 1.874 57.672 56.100 -0.504 0.000 0.951 87 R CB -0.089 30.051 30.300 -0.267 0.000 0.851 87 R HN 0.126 nan 8.270 nan 0.000 0.434 88 E N -0.257 119.805 120.200 -0.230 0.000 2.047 88 E HA -0.125 4.230 4.350 0.008 0.000 0.191 88 E C 1.780 178.325 176.600 -0.092 0.000 0.987 88 E CA 1.446 57.778 56.400 -0.113 0.000 0.799 88 E CB -0.126 29.512 29.700 -0.103 0.000 0.752 88 E HN 0.456 nan 8.360 nan 0.000 0.449 89 A N 0.415 123.124 122.820 -0.185 0.000 1.883 89 A HA -0.206 4.118 4.320 0.008 0.000 0.217 89 A C 1.867 179.491 177.584 0.066 0.000 1.186 89 A CA 1.636 53.611 52.037 -0.103 0.000 0.624 89 A CB -1.070 17.819 19.000 -0.186 0.000 0.822 89 A HN 0.408 nan 8.150 nan 0.000 0.444 90 W N -0.118 121.165 121.300 -0.029 0.000 2.355 90 W HA -0.041 4.622 4.660 0.004 0.000 0.309 90 W C 2.130 178.657 176.519 0.013 0.000 1.206 90 W CA 0.744 58.082 57.345 -0.012 0.000 1.284 90 W CB -1.457 27.988 29.460 -0.024 0.000 1.145 90 W HN 0.270 nan 8.180 nan 0.000 0.502 91 L N 0.033 121.406 121.223 0.250 0.000 2.131 91 L HA -0.179 4.165 4.340 0.008 0.000 0.210 91 L C 2.245 179.181 176.870 0.109 0.000 1.092 91 L CA 1.343 56.283 54.840 0.166 0.000 0.759 91 L CB -0.773 41.367 42.059 0.136 0.000 0.903 91 L HN 0.012 nan 8.230 nan 0.000 0.435 92 E N 0.198 120.450 120.200 0.087 0.000 2.106 92 E HA -0.171 4.184 4.350 0.008 0.000 0.192 92 E C 2.187 178.826 176.600 0.066 0.000 0.984 92 E CA 1.041 57.477 56.400 0.059 0.000 0.806 92 E CB -0.115 29.607 29.700 0.037 0.000 0.750 92 E HN 0.484 nan 8.360 nan 0.000 0.458 93 A N 0.067 122.942 122.820 0.091 0.000 2.209 93 A HA 0.144 4.468 4.320 0.008 0.000 0.212 93 A C 1.678 179.302 177.584 0.067 0.000 1.158 93 A CA 1.012 53.097 52.037 0.080 0.000 0.742 93 A CB -0.298 18.763 19.000 0.103 0.000 0.790 93 A HN 0.362 nan 8.150 nan 0.000 0.472 94 G N -1.840 107.005 108.800 0.076 0.000 2.144 94 G HA2 -0.163 3.801 3.960 0.008 0.000 0.218 94 G HA3 -0.163 3.801 3.960 0.008 0.000 0.218 94 G C 0.116 175.054 174.900 0.064 0.000 0.988 94 G CA -0.031 45.106 45.100 0.061 0.000 0.659 94 G HN 0.698 nan 8.290 nan 0.000 0.522 95 V N 1.904 121.869 119.914 0.085 0.000 2.585 95 V HA 0.189 4.314 4.120 0.008 0.000 0.296 95 V C 2.144 178.295 176.094 0.095 0.000 1.035 95 V CA 0.383 62.728 62.300 0.074 0.000 1.084 95 V CB 1.223 33.093 31.823 0.078 0.000 0.953 95 V HN 0.323 nan 8.190 nan 0.000 0.483 96 L N 2.387 123.654 121.223 0.073 0.000 2.046 96 L HA 0.039 4.384 4.340 0.008 0.000 0.208 96 L C 0.800 177.736 176.870 0.110 0.000 1.077 96 L CA 1.444 56.333 54.840 0.081 0.000 0.747 96 L CB -0.095 42.003 42.059 0.064 0.000 0.896 96 L HN 0.756 nan 8.230 nan 0.000 0.432 97 D N -3.177 117.296 120.400 0.122 0.000 2.764 97 D HA 0.237 4.881 4.640 0.008 0.000 0.293 97 D C -1.633 174.768 176.300 0.168 0.000 1.287 97 D CA -0.479 53.604 54.000 0.139 0.000 0.768 97 D CB 1.116 41.967 40.800 0.085 0.000 1.288 97 D HN -0.042 nan 8.370 nan 0.000 0.426 98 Y N -1.117 119.205 120.300 0.037 0.000 2.576 98 Y HA 0.829 5.382 4.550 0.005 0.000 0.346 98 Y C -1.206 174.653 175.900 -0.068 0.000 1.018 98 Y CA -0.783 57.302 58.100 -0.025 0.000 1.050 98 Y CB 1.098 39.600 38.460 0.069 0.000 1.280 98 Y HN 0.157 nan 8.280 nan 0.000 0.474 102 D N 0.913 121.292 120.400 -0.034 0.000 2.317 102 D HA -0.060 4.584 4.640 0.008 0.000 0.211 102 D C 0.399 176.656 176.300 -0.071 0.000 0.966 102 D CA 0.809 54.788 54.000 -0.035 0.000 0.876 102 D CB 0.253 41.044 40.800 -0.015 0.000 0.927 102 D HN 0.334 nan 8.370 nan 0.000 0.519 103 S N -1.481 114.132 115.700 -0.144 0.000 2.607 103 S HA 0.487 4.961 4.470 0.008 0.000 0.273 103 S C 0.372 174.855 174.600 -0.196 0.000 1.148 103 S CA -0.940 57.140 58.200 -0.200 0.000 0.833 103 S CB 2.887 65.824 63.200 -0.437 0.000 1.130 103 S HN -0.034 nan 8.310 nan 0.000 0.470 104 R N 1.201 121.640 120.500 -0.102 0.000 2.081 104 R HA -0.107 4.237 4.340 0.008 0.000 0.235 104 R C 2.249 178.537 176.300 -0.019 0.000 1.131 104 R CA 2.603 58.683 56.100 -0.034 0.000 0.960 104 R CB -1.103 29.210 30.300 0.021 0.000 0.856 104 R HN 0.921 nan 8.270 nan 0.000 0.436 105 H N -1.716 117.374 119.070 0.034 0.000 2.423 105 H HA 0.076 4.639 4.556 0.012 0.000 0.297 105 H C 1.365 176.729 175.328 0.061 0.000 1.075 105 H CA 1.475 57.548 56.048 0.042 0.000 1.342 105 H CB -0.181 29.603 29.762 0.037 0.000 1.395 105 H HN 0.160 nan 8.280 nan 0.000 0.530 106 S N 0.961 116.486 115.700 -0.291 0.000 2.414 106 S HA 0.050 4.525 4.470 0.008 0.000 0.227 106 S C 2.213 176.819 174.600 0.009 0.000 1.022 106 S CA 0.167 58.316 58.200 -0.085 0.000 0.958 106 S CB -0.127 62.975 63.200 -0.163 0.000 0.797 106 S HN 0.310 nan 8.310 nan 0.000 0.493 107 L N 1.519 122.727 121.223 -0.026 0.000 2.191 107 L HA -0.129 4.216 4.340 0.008 0.000 0.212 107 L C 2.488 179.394 176.870 0.061 0.000 1.103 107 L CA 1.329 56.179 54.840 0.016 0.000 0.769 107 L CB -0.359 41.696 42.059 -0.007 0.000 0.908 107 L HN 0.324 nan 8.230 nan 0.000 0.438 108 Q N -0.678 119.165 119.800 0.072 0.000 2.226 108 Q HA -0.281 4.064 4.340 0.008 0.000 0.204 108 Q C 1.824 177.881 176.000 0.094 0.000 0.975 108 Q CA 1.628 57.476 55.803 0.075 0.000 0.866 108 Q CB -0.606 28.180 28.738 0.081 0.000 0.915 108 Q HN 0.569 nan 8.270 nan 0.000 0.440 109 Y N -0.244 120.060 120.300 0.007 0.000 2.151 109 Y HA -0.292 4.261 4.550 0.005 0.000 0.284 109 Y C 2.009 177.906 175.900 -0.005 0.000 1.166 109 Y CA 1.843 59.942 58.100 -0.002 0.000 1.163 109 Y CB -0.423 38.023 38.460 -0.023 0.000 0.974 109 Y HN 0.230 nan 8.280 nan 0.000 0.511 110 A N -0.836 122.109 122.820 0.209 0.000 1.978 110 A HA -0.195 4.130 4.320 0.008 0.000 0.220 110 A C 2.256 179.868 177.584 0.047 0.000 1.170 110 A CA 2.069 54.180 52.037 0.124 0.000 0.636 110 A CB -1.247 17.803 19.000 0.084 0.000 0.810 110 A HN 0.355 nan 8.150 nan 0.000 0.448 111 V N -0.354 119.574 119.914 0.024 0.000 2.283 111 V HA -0.118 4.007 4.120 0.008 0.000 0.243 111 V C 2.837 178.936 176.094 0.008 0.000 1.039 111 V CA 1.857 64.160 62.300 0.006 0.000 1.016 111 V CB -1.528 30.293 31.823 -0.003 0.000 0.650 111 V HN 0.578 nan 8.190 nan 0.000 0.449 112 G N -0.085 108.695 108.800 -0.033 0.000 2.422 112 G HA2 -0.241 3.723 3.960 0.008 0.000 0.218 112 G HA3 -0.241 3.723 3.960 0.008 0.000 0.218 112 G C 1.589 176.453 174.900 -0.060 0.000 1.146 112 G CA 1.137 46.210 45.100 -0.045 0.000 0.769 112 G HN 0.418 nan 8.290 nan 0.000 0.547 113 L N 1.471 122.629 121.223 -0.110 0.000 2.056 113 L HA -0.026 4.319 4.340 0.008 0.000 0.207 113 L C 3.002 179.891 176.870 0.031 0.000 1.078 113 L CA 2.133 56.934 54.840 -0.064 0.000 0.749 113 L CB -0.501 41.549 42.059 -0.014 0.000 0.901 113 L HN 0.193 nan 8.230 nan 0.000 0.433 114 V N -3.376 116.575 119.914 0.062 0.000 2.548 114 V HA -0.208 3.917 4.120 0.008 0.000 0.249 114 V C 2.555 178.753 176.094 0.172 0.000 1.055 114 V CA 1.766 64.124 62.300 0.097 0.000 1.065 114 V CB -1.331 30.534 31.823 0.070 0.000 0.681 114 V HN 0.574 nan 8.190 nan 0.000 0.462 115 H N 1.373 120.463 119.070 0.034 0.000 2.326 115 H HA -0.022 4.538 4.556 0.007 0.000 0.301 115 H C 2.346 177.732 175.328 0.097 0.000 1.081 115 H CA 2.416 58.505 56.048 0.069 0.000 1.334 115 H CB -0.210 29.565 29.762 0.021 0.000 1.385 115 H HN 0.368 nan 8.280 nan 0.000 0.504 116 R N 0.391 120.909 120.500 0.030 0.000 2.083 116 R HA -0.075 4.270 4.340 0.008 0.000 0.237 116 R C 2.574 178.866 176.300 -0.013 0.000 1.137 116 R CA 1.630 57.693 56.100 -0.061 0.000 0.951 116 R CB -0.847 29.412 30.300 -0.068 0.000 0.851 116 R HN 0.420 nan 8.270 nan 0.000 0.434 117 L N -0.866 120.386 121.223 0.048 0.000 2.093 117 L HA -0.162 4.183 4.340 0.008 0.000 0.208 117 L C 2.207 179.123 176.870 0.076 0.000 1.085 117 L CA 1.355 56.227 54.840 0.053 0.000 0.755 117 L CB -0.638 41.467 42.059 0.076 0.000 0.904 117 L HN 0.263 nan 8.230 nan 0.000 0.435 118 Y N 0.930 121.242 120.300 0.020 0.000 2.145 118 Y HA -0.229 4.326 4.550 0.007 0.000 0.286 118 Y C 2.268 178.166 175.900 -0.004 0.000 1.145 118 Y CA 1.518 59.635 58.100 0.029 0.000 1.148 118 Y CB -0.281 38.228 38.460 0.081 0.000 0.981 118 Y HN -0.013 nan 8.280 nan 0.000 0.507 119 L N 0.246 121.338 121.223 -0.218 0.000 2.141 119 L HA -0.202 4.142 4.340 0.008 0.000 0.209 119 L C 1.907 178.626 176.870 -0.252 0.000 1.094 119 L CA 1.132 55.770 54.840 -0.337 0.000 0.763 119 L CB -0.624 41.303 42.059 -0.220 0.000 0.908 119 L HN 0.220 nan 8.230 nan 0.000 0.437 120 N N 0.010 118.612 118.700 -0.163 0.000 2.381 120 N HA -0.166 4.579 4.740 0.008 0.000 0.182 120 N C 1.794 177.235 175.510 -0.115 0.000 1.025 120 N CA 0.804 53.785 53.050 -0.116 0.000 0.888 120 N CB -0.124 38.319 38.487 -0.072 0.000 0.965 120 N HN 0.435 nan 8.380 nan 0.000 0.438 121 Q N 0.258 119.971 119.800 -0.145 0.000 2.135 121 Q HA -0.118 4.227 4.340 0.008 0.000 0.204 121 Q C 1.101 177.034 176.000 -0.113 0.000 0.981 121 Q CA 1.137 56.869 55.803 -0.118 0.000 0.856 121 Q CB -0.083 28.574 28.738 -0.134 0.000 0.902 121 Q HN 0.546 nan 8.270 nan 0.000 0.425 122 Q N -0.309 119.404 119.800 -0.144 0.000 2.319 122 Q HA 0.199 4.543 4.340 0.008 0.000 0.202 122 Q C -0.130 175.821 176.000 -0.082 0.000 0.896 122 Q CA -0.085 55.653 55.803 -0.109 0.000 0.942 122 Q CB 0.687 29.348 28.738 -0.129 0.000 1.083 122 Q HN 0.315 nan 8.270 nan 0.000 0.510 123 I N 1.744 122.264 120.570 -0.083 0.000 2.331 123 I HA 0.140 4.315 4.170 0.008 0.000 0.292 123 I C -0.059 176.037 176.117 -0.035 0.000 0.998 123 I CA -0.330 60.932 61.300 -0.064 0.000 1.267 123 I CB 1.306 39.260 38.000 -0.078 0.000 1.386 123 I HN -0.009 nan 8.210 nan 0.000 0.476 124 E N 6.068 126.263 120.200 -0.007 0.000 2.174 124 E HA 0.446 4.800 4.350 0.008 0.000 0.282 124 E C -0.745 175.880 176.600 0.042 0.000 0.992 124 E CA -0.524 55.909 56.400 0.054 0.000 0.803 124 E CB 2.174 31.949 29.700 0.125 0.000 1.090 124 E HN 0.457 nan 8.360 nan 0.000 0.396 125 V N 0.795 120.754 119.914 0.075 0.000 3.113 125 V HA 0.712 4.837 4.120 0.008 0.000 0.316 125 V C -1.181 174.966 176.094 0.089 0.000 1.125 125 V CA -1.103 61.220 62.300 0.038 0.000 1.026 125 V CB 1.872 33.695 31.823 -0.001 0.000 1.080 125 V HN 0.463 nan 8.190 nan 0.000 0.444 126 L N 2.010 123.252 121.223 0.033 0.000 2.438 126 L HA 0.795 5.139 4.340 0.008 0.000 0.270 126 L C -0.922 175.963 176.870 0.025 0.000 0.972 126 L CA -0.312 54.552 54.840 0.040 0.000 0.831 126 L CB 1.879 43.929 42.059 -0.015 0.000 1.273 126 L HN 0.664 nan 8.230 nan 0.000 0.405 127 V N 5.556 125.491 119.914 0.036 0.000 2.427 127 V HA 0.625 4.750 4.120 0.008 0.000 0.286 127 V C -0.514 175.600 176.094 0.033 0.000 1.034 127 V CA -0.573 61.750 62.300 0.038 0.000 0.893 127 V CB 1.781 33.635 31.823 0.052 0.000 0.982 127 V HN 0.534 nan 8.190 nan 0.000 0.452 128 V N 3.935 123.870 119.914 0.036 0.000 2.409 128 V HA 0.658 4.782 4.120 0.008 0.000 0.290 128 V C -0.844 175.271 176.094 0.035 0.000 1.017 128 V CA -0.366 61.950 62.300 0.025 0.000 0.841 128 V CB 1.604 33.445 31.823 0.030 0.000 1.003 128 V HN 0.928 nan 8.190 nan 0.000 0.426 129 D N 2.970 123.383 120.400 0.021 0.000 2.871 129 D HA 0.158 4.802 4.640 0.008 0.000 0.209 129 D C 0.082 176.385 176.300 0.006 0.000 1.292 129 D CA -0.295 53.717 54.000 0.020 0.000 0.869 129 D CB 2.382 43.209 40.800 0.045 0.000 1.663 129 D HN 0.621 nan 8.370 nan 0.000 0.557 130 D N 0.995 121.391 120.400 -0.006 0.000 2.347 130 D HA -0.050 4.594 4.640 0.008 0.000 0.213 130 D C 0.392 176.690 176.300 -0.003 0.000 0.985 130 D CA -0.016 53.985 54.000 0.003 0.000 0.879 130 D CB 0.206 41.000 40.800 -0.009 0.000 0.919 130 D HN 0.094 nan 8.370 nan 0.000 0.526 131 S N 0.547 116.239 115.700 -0.012 0.000 2.411 131 S HA 0.183 4.657 4.470 0.008 0.000 0.294 131 S C 1.058 175.630 174.600 -0.048 0.000 1.115 131 S CA -0.755 57.431 58.200 -0.023 0.000 1.071 131 S CB 1.207 64.396 63.200 -0.018 0.000 0.967 131 S HN 0.182 nan 8.310 nan 0.000 0.488 132 R N 3.369 123.811 120.500 -0.097 0.000 2.105 132 R HA -0.104 4.241 4.340 0.008 0.000 0.239 132 R C 1.611 177.753 176.300 -0.265 0.000 1.135 132 R CA 2.314 58.272 56.100 -0.236 0.000 0.967 132 R CB -0.758 29.355 30.300 -0.312 0.000 0.861 132 R HN 0.715 nan 8.270 nan 0.000 0.442 133 T N 0.003 114.468 114.554 -0.149 0.000 2.708 133 T HA -0.091 4.264 4.350 0.008 0.000 0.266 133 T C 1.926 176.605 174.700 -0.035 0.000 1.037 133 T CA 1.732 63.777 62.100 -0.091 0.000 1.146 133 T CB -0.185 68.647 68.868 -0.061 0.000 0.865 133 T HN 0.274 nan 8.240 nan 0.000 0.435 134 S N 0.659 116.344 115.700 -0.026 0.000 2.368 134 S HA -0.072 4.403 4.470 0.008 0.000 0.225 134 S C 2.100 176.732 174.600 0.053 0.000 1.030 134 S CA 1.017 59.215 58.200 -0.003 0.000 0.999 134 S CB -0.230 62.973 63.200 0.004 0.000 0.844 134 S HN 0.383 nan 8.310 nan 0.000 0.459 135 R N 0.411 120.951 120.500 0.066 0.000 2.073 135 R HA -0.100 4.244 4.340 0.008 0.000 0.234 135 R C 2.183 178.611 176.300 0.213 0.000 1.134 135 R CA 1.650 57.830 56.100 0.132 0.000 0.952 135 R CB -0.318 30.064 30.300 0.136 0.000 0.850 135 R HN 0.590 nan 8.270 nan 0.000 0.433 136 H N -1.222 117.856 119.070 0.012 0.000 2.389 136 H HA -0.077 4.483 4.556 0.007 0.000 0.299 136 H C 2.275 177.612 175.328 0.016 0.000 1.081 136 H CA 0.955 57.009 56.048 0.010 0.000 1.345 136 H CB 0.123 29.887 29.762 0.004 0.000 1.393 136 H HN 0.187 nan 8.280 nan 0.000 0.520 137 R N 0.935 121.516 120.500 0.134 0.000 2.075 137 R HA -0.060 4.285 4.340 0.008 0.000 0.232 137 R C 0.735 177.090 176.300 0.091 0.000 1.126 137 R CA 1.010 57.154 56.100 0.073 0.000 0.963 137 R CB 0.042 30.348 30.300 0.009 0.000 0.858 137 R HN 0.121 nan 8.270 nan 0.000 0.435 141 Q N 0.272 120.110 119.800 0.065 0.000 2.119 141 Q HA 0.062 4.407 4.340 0.008 0.000 0.201 141 Q C 1.783 177.819 176.000 0.061 0.000 0.972 141 Q CA 1.596 57.447 55.803 0.081 0.000 0.847 141 Q CB -0.134 28.682 28.738 0.130 0.000 0.903 141 Q HN 0.731 nan 8.270 nan 0.000 0.433 142 L N -0.135 121.117 121.223 0.047 0.000 2.156 142 L HA -0.112 4.232 4.340 0.008 0.000 0.208 142 L C 2.349 179.221 176.870 0.004 0.000 1.095 142 L CA 0.831 55.683 54.840 0.021 0.000 0.770 142 L CB -0.194 41.872 42.059 0.012 0.000 0.914 142 L HN 0.113 nan 8.230 nan 0.000 0.439 143 R N 0.239 120.738 120.500 -0.001 0.000 2.120 143 R HA -0.124 4.221 4.340 0.008 0.000 0.234 143 R C 1.909 178.211 176.300 0.003 0.000 1.123 143 R CA 0.957 57.049 56.100 -0.013 0.000 0.975 143 R CB -0.090 30.194 30.300 -0.026 0.000 0.866 143 R HN 0.302 nan 8.270 nan 0.000 0.446 144 K N 0.488 120.900 120.400 0.020 0.000 2.525 144 K HA -0.084 4.240 4.320 0.008 0.000 0.192 144 K C 1.131 177.751 176.600 0.034 0.000 1.029 144 K CA 0.660 56.967 56.287 0.033 0.000 1.029 144 K CB 0.253 32.783 32.500 0.051 0.000 0.814 144 K HN 0.304 nan 8.250 nan 0.000 0.503 145 Q N 0.308 120.121 119.800 0.022 0.000 2.280 145 Q HA 0.184 4.529 4.340 0.008 0.000 0.201 145 Q C 0.120 176.120 176.000 0.000 0.000 0.890 145 Q CA -0.054 55.757 55.803 0.014 0.000 0.947 145 Q CB 0.243 28.984 28.738 0.004 0.000 1.081 145 Q HN 0.221 nan 8.270 nan 0.000 0.502 146 L N -0.266 120.956 121.223 -0.000 0.000 4.429 146 L HA -0.266 4.078 4.340 0.008 0.000 0.422 146 L C -0.263 176.587 176.870 -0.033 0.000 1.149 146 L CA 0.202 55.035 54.840 -0.011 0.000 0.972 146 L CB -1.971 40.089 42.059 0.001 0.000 2.059 146 L HN 0.305 nan 8.230 nan 0.000 0.870 147 L N 0.463 121.665 121.223 -0.035 0.000 2.452 147 L HA 0.164 4.508 4.340 0.008 0.000 0.267 147 L C 1.058 177.893 176.870 -0.059 0.000 1.188 147 L CA 0.232 55.044 54.840 -0.047 0.000 0.821 147 L CB 0.418 42.454 42.059 -0.039 0.000 1.102 147 L HN 0.118 nan 8.230 nan 0.000 0.470 148 Q N 1.935 121.694 119.800 -0.069 0.000 2.314 148 Q HA 0.350 4.694 4.340 0.008 0.000 0.257 148 Q C -1.124 174.799 176.000 -0.127 0.000 0.975 148 Q CA -0.363 55.373 55.803 -0.111 0.000 0.933 148 Q CB 1.634 30.307 28.738 -0.108 0.000 1.195 148 Q HN 0.340 nan 8.270 nan 0.000 0.426 149 V N 4.078 123.880 119.914 -0.186 0.000 2.378 149 V HA 0.235 4.359 4.120 0.008 0.000 0.288 149 V C -0.156 175.789 176.094 -0.248 0.000 1.016 149 V CA -0.842 61.377 62.300 -0.134 0.000 0.840 149 V CB 0.997 32.773 31.823 -0.078 0.000 0.994 149 V HN 0.763 nan 8.190 nan 0.000 0.431 150 H N 3.392 122.401 119.070 -0.102 0.000 2.488 150 H HA 0.539 5.099 4.556 0.007 0.000 0.347 150 H C -0.381 174.904 175.328 -0.072 0.000 1.174 150 H CA -0.367 55.613 56.048 -0.112 0.000 1.307 150 H CB 2.363 32.044 29.762 -0.135 0.000 1.517 150 H HN 0.723 nan 8.280 nan 0.000 0.554 151 E N 0.812 121.042 120.200 0.049 0.000 2.248 151 E HA 0.602 4.957 4.350 0.008 0.000 0.267 151 E C -1.829 174.773 176.600 0.003 0.000 0.877 151 E CA -1.059 55.352 56.400 0.018 0.000 0.759 151 E CB 1.676 31.372 29.700 -0.008 0.000 1.182 151 E HN 0.713 nan 8.360 nan 0.000 0.418 152 A N 2.381 125.189 122.820 -0.020 0.000 2.455 152 A HA 0.397 4.722 4.320 0.008 0.000 0.300 152 A C 0.095 177.603 177.584 -0.128 0.000 1.040 152 A CA -0.323 51.655 52.037 -0.098 0.000 0.697 152 A CB 1.649 20.590 19.000 -0.098 0.000 1.265 152 A HN 0.684 nan 8.150 nan 0.000 0.407 153 S N 0.529 116.077 115.700 -0.252 0.000 2.558 153 S HA 0.299 4.774 4.470 0.008 0.000 0.217 153 S C 0.422 174.956 174.600 -0.109 0.000 0.975 153 S CA 1.008 59.116 58.200 -0.154 0.000 0.912 153 S CB -0.619 62.539 63.200 -0.070 0.000 0.776 153 S HN 1.345 nan 8.310 nan 0.000 0.526 154 H N -3.745 115.328 119.070 0.005 0.000 2.967 154 H HA 0.772 5.332 4.556 0.008 0.000 0.318 154 H C 0.651 175.980 175.328 0.002 0.000 1.375 154 H CA -0.613 55.428 56.048 -0.010 0.000 1.132 154 H CB 0.718 30.466 29.762 -0.023 0.000 1.848 154 H HN -0.060 nan 8.280 nan 0.000 0.524 155 A N 0.665 123.598 122.820 0.187 0.000 1.933 155 A HA -0.159 4.165 4.320 0.008 0.000 0.218 155 A C 2.275 179.945 177.584 0.144 0.000 1.175 155 A CA 1.812 53.920 52.037 0.118 0.000 0.628 155 A CB -0.769 18.279 19.000 0.080 0.000 0.814 155 A HN 0.754 nan 8.150 nan 0.000 0.444 156 R N -0.189 120.453 120.500 0.236 0.000 2.083 156 R HA -0.219 4.125 4.340 0.008 0.000 0.237 156 R C 2.207 178.618 176.300 0.185 0.000 1.137 156 R CA 2.004 58.221 56.100 0.195 0.000 0.951 156 R CB -0.319 30.070 30.300 0.149 0.000 0.851 156 R HN 0.717 nan 8.270 nan 0.000 0.434 157 E N -0.403 119.922 120.200 0.208 0.000 2.110 157 E HA -0.178 4.176 4.350 0.008 0.000 0.193 157 E C 1.753 178.349 176.600 -0.007 0.000 0.988 157 E CA 1.162 57.562 56.400 -0.001 0.000 0.804 157 E CB -0.099 29.398 29.700 -0.338 0.000 0.745 157 E HN 0.489 nan 8.360 nan 0.000 0.458 158 A N 0.776 123.594 122.820 -0.004 0.000 1.898 158 A HA -0.132 4.193 4.320 0.008 0.000 0.216 158 A C 2.158 179.756 177.584 0.025 0.000 1.181 158 A CA 1.116 53.156 52.037 0.005 0.000 0.620 158 A CB -0.602 18.408 19.000 0.016 0.000 0.819 158 A HN 0.304 nan 8.150 nan 0.000 0.442 159 L N -0.752 120.500 121.223 0.048 0.000 2.056 159 L HA -0.158 4.187 4.340 0.008 0.000 0.207 159 L C 3.062 179.959 176.870 0.045 0.000 1.078 159 L CA 1.079 55.953 54.840 0.056 0.000 0.749 159 L CB -0.459 41.638 42.059 0.065 0.000 0.901 159 L HN 0.415 nan 8.230 nan 0.000 0.433 160 A N -0.701 122.146 122.820 0.046 0.000 1.898 160 A HA -0.185 4.139 4.320 0.008 0.000 0.216 160 A C 2.381 179.986 177.584 0.035 0.000 1.181 160 A CA 2.251 54.312 52.037 0.040 0.000 0.620 160 A CB -0.895 18.134 19.000 0.049 0.000 0.819 160 A HN 0.364 nan 8.150 nan 0.000 0.442 161 T N 0.437 115.015 114.554 0.040 0.000 2.746 161 T HA -0.082 4.273 4.350 0.008 0.000 0.267 161 T C 1.805 176.519 174.700 0.022 0.000 1.039 161 T CA 1.430 63.569 62.100 0.064 0.000 1.142 161 T CB -0.381 68.508 68.868 0.035 0.000 0.866 161 T HN 0.354 nan 8.240 nan 0.000 0.444 162 L N 0.847 122.057 121.223 -0.022 0.000 2.042 162 L HA -0.111 4.233 4.340 0.008 0.000 0.210 162 L C 2.875 179.722 176.870 -0.039 0.000 1.076 162 L CA 1.188 55.995 54.840 -0.054 0.000 0.749 162 L CB -0.451 41.584 42.059 -0.040 0.000 0.893 162 L HN 0.195 nan 8.230 nan 0.000 0.432 163 E N -0.044 120.151 120.200 -0.008 0.000 2.110 163 E HA -0.237 4.118 4.350 0.008 0.000 0.193 163 E C 2.140 178.703 176.600 -0.062 0.000 0.988 163 E CA 1.230 57.624 56.400 -0.010 0.000 0.804 163 E CB -0.134 29.571 29.700 0.008 0.000 0.745 163 E HN 0.649 nan 8.360 nan 0.000 0.458 164 Q N -0.500 119.241 119.800 -0.097 0.000 2.269 164 Q HA -0.007 4.337 4.340 0.008 0.000 0.201 164 Q C 0.328 176.027 176.000 -0.501 0.000 0.946 164 Q CA 0.678 56.327 55.803 -0.258 0.000 0.877 164 Q CB 0.326 28.923 28.738 -0.235 0.000 0.963 164 Q HN 0.315 nan 8.270 nan 0.000 0.472 165 H N 0.210 119.221 119.070 -0.098 0.000 2.448 165 H HA 0.160 4.720 4.556 0.008 0.000 0.237 165 H C -1.964 173.274 175.328 -0.150 0.000 1.391 165 H CA -1.689 54.281 56.048 -0.130 0.000 1.477 165 H CB 1.161 30.773 29.762 -0.250 0.000 1.520 165 H HN 0.121 nan 8.280 nan 0.000 0.502 166 P HA -0.016 nan 4.420 nan 0.000 0.237 166 P C 1.384 178.638 177.300 -0.078 0.000 1.178 166 P CA 0.423 63.475 63.100 -0.080 0.000 0.766 166 P CB 0.270 31.933 31.700 -0.062 0.000 0.876 167 A N 0.306 123.105 122.820 -0.035 0.000 2.067 167 A HA -0.060 4.265 4.320 0.008 0.000 0.219 167 A C 1.326 178.875 177.584 -0.057 0.000 1.158 167 A CA 0.243 52.261 52.037 -0.031 0.000 0.661 167 A CB -1.265 17.741 19.000 0.011 0.000 0.801 167 A HN 0.172 nan 8.150 nan 0.000 0.452 168 I N 0.569 121.084 120.570 -0.092 0.000 2.741 168 I HA -0.102 4.072 4.170 0.008 0.000 0.288 168 I C 1.726 177.773 176.117 -0.118 0.000 1.192 168 I CA 0.404 61.635 61.300 -0.116 0.000 1.426 168 I CB 0.612 38.496 38.000 -0.193 0.000 1.367 168 I HN 0.487 nan 8.210 nan 0.000 0.563 169 R N 5.675 126.122 120.500 -0.089 0.000 2.373 169 R HA 0.388 4.733 4.340 0.008 0.000 0.221 169 R C -0.321 175.930 176.300 -0.081 0.000 0.893 169 R CA -0.298 55.747 56.100 -0.092 0.000 1.049 169 R CB 0.426 30.680 30.300 -0.076 0.000 1.119 169 R HN 0.475 nan 8.270 nan 0.000 0.535 170 L N 0.786 121.968 121.223 -0.068 0.000 2.455 170 L HA 0.562 4.906 4.340 0.008 0.000 0.264 170 L C -1.680 175.162 176.870 -0.047 0.000 0.968 170 L CA -0.905 53.901 54.840 -0.057 0.000 0.827 170 L CB 2.725 44.751 42.059 -0.056 0.000 1.317 170 L HN -0.136 nan 8.230 nan 0.000 0.407 171 V N 5.387 125.278 119.914 -0.039 0.000 2.531 171 V HA 0.515 4.639 4.120 0.008 0.000 0.301 171 V C -0.648 175.430 176.094 -0.026 0.000 1.034 171 V CA -0.477 61.808 62.300 -0.024 0.000 0.865 171 V CB 1.725 33.540 31.823 -0.012 0.000 0.995 171 V HN 0.596 nan 8.190 nan 0.000 0.424 172 L N 5.394 126.606 121.223 -0.018 0.000 2.282 172 L HA 0.620 4.965 4.340 0.008 0.000 0.288 172 L C -0.274 176.603 176.870 0.012 0.000 1.033 172 L CA -0.164 54.661 54.840 -0.026 0.000 0.807 172 L CB 1.702 43.747 42.059 -0.024 0.000 1.209 172 L HN 0.392 nan 8.230 nan 0.000 0.423 173 V N 1.955 121.876 119.914 0.011 0.000 2.378 173 V HA 0.262 4.386 4.120 0.008 0.000 0.288 173 V C -0.355 175.829 176.094 0.149 0.000 1.016 173 V CA -0.788 61.560 62.300 0.081 0.000 0.840 173 V CB 1.737 33.638 31.823 0.130 0.000 0.994 173 V HN 0.715 nan 8.190 nan 0.000 0.431 174 D N 2.602 123.088 120.400 0.143 0.000 2.382 174 D HA 0.128 4.772 4.640 0.008 0.000 0.245 174 D C 0.908 177.336 176.300 0.212 0.000 1.120 174 D CA 0.047 54.133 54.000 0.144 0.000 0.890 174 D CB 0.926 41.737 40.800 0.020 0.000 1.201 174 D HN 0.595 nan 8.370 nan 0.000 0.433 175 Y N 2.159 122.633 120.300 0.291 0.000 2.220 175 Y HA 0.068 4.622 4.550 0.008 0.000 0.291 175 Y C 0.378 176.404 175.900 0.209 0.000 1.129 175 Y CA 0.297 58.561 58.100 0.273 0.000 1.161 175 Y CB -0.654 37.962 38.460 0.260 0.000 0.997 175 Y HN 0.434 nan 8.280 nan 0.000 0.522 179 E N 0.336 120.459 120.200 -0.127 0.000 4.724 179 E HA -0.237 4.118 4.350 0.008 0.000 0.169 179 E C -0.543 176.019 176.600 -0.062 0.000 1.223 179 E CA 1.689 58.040 56.400 -0.082 0.000 2.386 179 E CB -0.983 28.666 29.700 -0.084 0.000 1.790 179 E HN 0.507 nan 8.360 nan 0.000 0.449 180 I N 2.394 122.925 120.570 -0.064 0.000 2.503 180 I HA 0.217 4.392 4.170 0.008 0.000 0.282 180 I C -0.298 175.795 176.117 -0.040 0.000 1.059 180 I CA -0.802 60.480 61.300 -0.030 0.000 1.081 180 I CB 1.266 39.267 38.000 0.001 0.000 1.210 180 I HN 0.213 nan 8.210 nan 0.000 0.450 181 D N 4.582 124.961 120.400 -0.036 0.000 2.414 181 D HA 0.149 4.794 4.640 0.008 0.000 0.259 181 D C 1.376 177.701 176.300 0.043 0.000 1.269 181 D CA -0.154 53.832 54.000 -0.024 0.000 1.028 181 D CB 0.642 41.454 40.800 0.020 0.000 1.093 181 D HN 0.465 nan 8.370 nan 0.000 0.545 182 G N -0.337 108.522 108.800 0.099 0.000 2.433 182 G HA2 -0.192 3.773 3.960 0.008 0.000 0.216 182 G HA3 -0.192 3.773 3.960 0.008 0.000 0.216 182 G C 1.531 176.518 174.900 0.145 0.000 1.186 182 G CA 0.963 46.175 45.100 0.188 0.000 0.779 182 G HN 0.507 nan 8.290 nan 0.000 0.543 183 I N 1.661 122.220 120.570 -0.019 0.000 2.286 183 I HA -0.112 4.062 4.170 0.008 0.000 0.248 183 I C 2.843 178.975 176.117 0.024 0.000 1.115 183 I CA 1.168 62.430 61.300 -0.063 0.000 1.392 183 I CB -1.391 36.515 38.000 -0.156 0.000 1.065 183 I HN 0.094 nan 8.210 nan 0.000 0.418 184 S N 1.148 116.864 115.700 0.026 0.000 2.368 184 S HA -0.131 4.343 4.470 0.008 0.000 0.224 184 S C 1.998 176.628 174.600 0.051 0.000 1.029 184 S CA 0.977 59.195 58.200 0.031 0.000 0.988 184 S CB -0.466 62.746 63.200 0.020 0.000 0.838 184 S HN 0.381 nan 8.310 nan 0.000 0.462 185 L N 1.920 123.186 121.223 0.070 0.000 2.093 185 L HA 0.021 4.366 4.340 0.008 0.000 0.208 185 L C 2.097 179.029 176.870 0.103 0.000 1.085 185 L CA 1.389 56.280 54.840 0.084 0.000 0.755 185 L CB -0.609 41.506 42.059 0.093 0.000 0.904 185 L HN 0.107 nan 8.230 nan 0.000 0.435 186 V N 0.057 120.051 119.914 0.133 0.000 2.343 186 V HA -0.207 3.918 4.120 0.008 0.000 0.247 186 V C 2.072 178.228 176.094 0.104 0.000 1.051 186 V CA 1.457 63.845 62.300 0.147 0.000 1.036 186 V CB -0.804 31.154 31.823 0.225 0.000 0.654 186 V HN 0.488 nan 8.190 nan 0.000 0.451 190 R N 1.443 121.990 120.500 0.078 0.000 2.193 190 R HA 0.021 4.366 4.340 0.008 0.000 0.213 190 R C 1.390 177.684 176.300 -0.010 0.000 1.055 190 R CA 0.806 56.939 56.100 0.053 0.000 0.995 190 R CB -0.020 30.317 30.300 0.062 0.000 0.893 190 R HN 0.476 nan 8.270 nan 0.000 0.459 191 E N 0.150 120.330 120.200 -0.033 0.000 2.333 191 E HA -0.145 4.210 4.350 0.008 0.000 0.198 191 E C 1.645 178.155 176.600 -0.150 0.000 1.007 191 E CA 0.878 57.237 56.400 -0.068 0.000 0.845 191 E CB 0.158 29.827 29.700 -0.052 0.000 0.766 191 E HN 0.298 nan 8.360 nan 0.000 0.507 192 R N -0.943 119.392 120.500 -0.275 0.000 2.194 192 R HA 0.115 4.459 4.340 0.008 0.000 0.194 192 R C -0.064 175.842 176.300 -0.657 0.000 0.985 192 R CA 0.281 56.023 56.100 -0.597 0.000 1.104 192 R CB 0.563 30.230 30.300 -1.056 0.000 1.092 192 R HN 0.014 nan 8.270 nan 0.000 0.555 193 Y N 1.048 121.353 120.300 0.008 0.000 2.364 193 Y HA 0.277 4.832 4.550 0.008 0.000 0.340 193 Y C 0.424 176.330 175.900 0.009 0.000 0.975 193 Y CA -1.573 56.530 58.100 0.006 0.000 1.089 193 Y CB 1.613 40.075 38.460 0.004 0.000 1.192 193 Y HN -0.025 nan 8.280 nan 0.000 0.454 194 S N 1.620 117.412 115.700 0.152 0.000 2.608 194 S HA 0.174 4.649 4.470 0.008 0.000 0.261 194 S C 0.969 175.622 174.600 0.088 0.000 1.314 194 S CA -0.678 57.577 58.200 0.091 0.000 0.992 194 S CB 0.930 64.169 63.200 0.064 0.000 0.935 194 S HN 0.783 nan 8.310 nan 0.000 0.564 195 K N 0.279 120.715 120.400 0.060 0.000 2.281 195 K HA -0.130 4.194 4.320 0.008 0.000 0.203 195 K C 1.914 178.529 176.600 0.025 0.000 1.046 195 K CA 1.431 57.744 56.287 0.044 0.000 0.938 195 K CB -0.194 32.328 32.500 0.037 0.000 0.737 195 K HN 0.564 nan 8.250 nan 0.000 0.458 196 Q N -0.098 119.717 119.800 0.025 0.000 2.354 196 Q HA 0.003 4.347 4.340 0.008 0.000 0.203 196 Q C 1.475 177.477 176.000 0.004 0.000 0.933 196 Q CA 0.773 56.581 55.803 0.008 0.000 0.901 196 Q CB 0.409 29.153 28.738 0.009 0.000 1.007 196 Q HN 0.297 nan 8.270 nan 0.000 0.495 197 Q N -0.781 119.034 119.800 0.025 0.000 2.204 197 Q HA 0.158 4.503 4.340 0.008 0.000 0.198 197 Q C -0.385 175.582 176.000 -0.056 0.000 0.946 197 Q CA 0.470 56.277 55.803 0.007 0.000 0.859 197 Q CB 0.615 29.406 28.738 0.087 0.000 0.946 197 Q HN 0.105 nan 8.270 nan 0.000 0.474 198 L N 0.130 121.336 121.223 -0.029 0.000 2.611 198 L HA 0.496 4.840 4.340 0.008 0.000 0.263 198 L C -1.491 175.369 176.870 -0.017 0.000 0.969 198 L CA -0.457 54.342 54.840 -0.068 0.000 0.894 198 L CB 1.275 43.256 42.059 -0.130 0.000 1.229 198 L HN -0.034 nan 8.230 nan 0.000 0.416 199 A N 5.586 128.387 122.820 -0.033 0.000 2.425 199 A HA 0.733 5.058 4.320 0.008 0.000 0.249 199 A C -0.371 177.201 177.584 -0.020 0.000 1.084 199 A CA 0.013 52.036 52.037 -0.022 0.000 0.781 199 A CB 0.131 19.108 19.000 -0.039 0.000 1.019 199 A HN 0.667 nan 8.150 nan 0.000 0.490 200 I N 2.336 122.901 120.570 -0.009 0.000 2.512 200 I HA 0.306 4.481 4.170 0.008 0.000 0.287 200 I C -0.867 175.222 176.117 -0.048 0.000 1.069 200 I CA -0.106 61.185 61.300 -0.014 0.000 1.056 200 I CB 1.882 39.899 38.000 0.028 0.000 1.229 200 I HN 0.488 nan 8.210 nan 0.000 0.429 201 I N 5.037 125.553 120.570 -0.089 0.000 2.321 201 I HA 0.372 4.546 4.170 0.008 0.000 0.291 201 I C 0.740 176.707 176.117 -0.249 0.000 0.998 201 I CA -0.354 60.855 61.300 -0.151 0.000 1.227 201 I CB 1.603 39.509 38.000 -0.156 0.000 1.368 201 I HN 0.644 nan 8.210 nan 0.000 0.466 202 G N 7.655 116.173 108.800 -0.469 0.000 2.333 202 G HA2 0.436 4.401 3.960 0.008 0.000 0.290 202 G HA3 0.436 4.401 3.960 0.008 0.000 0.290 202 G C -0.138 174.402 174.900 -0.599 0.000 1.150 202 G CA -0.456 43.968 45.100 -1.127 0.000 0.895 202 G HN 0.409 nan 8.290 nan 0.000 0.444 203 I N 2.072 122.527 120.570 -0.193 0.000 2.371 203 I HA 0.269 4.444 4.170 0.008 0.000 0.290 203 I C 0.605 176.981 176.117 0.431 0.000 1.028 203 I CA 0.208 61.599 61.300 0.152 0.000 1.345 203 I CB 0.965 39.115 38.000 0.249 0.000 1.407 203 I HN 0.451 nan 8.210 nan 0.000 0.501 204 S N 6.110 122.029 115.700 0.366 0.000 2.811 204 S HA 0.857 5.332 4.470 0.008 0.000 0.311 204 S C -0.904 173.776 174.600 0.134 0.000 1.152 204 S CA -0.473 57.893 58.200 0.276 0.000 0.864 204 S CB 1.996 65.366 63.200 0.284 0.000 1.226 204 S HN 0.384 nan 8.310 nan 0.000 0.541 205 V N 0.025 119.899 119.914 -0.067 0.000 2.841 205 V HA 0.689 4.813 4.120 0.008 0.000 0.310 205 V C 0.451 176.524 176.094 -0.035 0.000 1.090 205 V CA -0.573 61.711 62.300 -0.027 0.000 0.930 205 V CB 1.240 33.006 31.823 -0.094 0.000 1.014 205 V HN 0.761 nan 8.190 nan 0.000 0.425 206 S N 1.074 116.780 115.700 0.011 0.000 2.593 206 S HA 0.145 4.619 4.470 0.008 0.000 0.217 206 S C 1.311 175.897 174.600 -0.025 0.000 0.966 206 S CA 0.882 59.076 58.200 -0.011 0.000 0.914 206 S CB -0.634 62.576 63.200 0.018 0.000 0.776 206 S HN 1.117 nan 8.310 nan 0.000 0.523 207 D N 0.764 121.147 120.400 -0.028 0.000 2.336 207 D HA 0.317 4.961 4.640 0.008 0.000 0.228 207 D C 0.457 176.726 176.300 -0.053 0.000 1.120 207 D CA 0.056 54.038 54.000 -0.030 0.000 0.839 207 D CB 0.033 40.825 40.800 -0.014 0.000 0.932 207 D HN 0.366 nan 8.370 nan 0.000 0.509 208 K N -1.175 119.179 120.400 -0.077 0.000 2.258 208 K HA 0.697 5.022 4.320 0.008 0.000 0.236 208 K C 0.674 177.230 176.600 -0.074 0.000 1.008 208 K CA -0.697 55.537 56.287 -0.089 0.000 0.869 208 K CB 1.592 34.006 32.500 -0.143 0.000 1.171 208 K HN 0.118 nan 8.250 nan 0.000 0.447 209 R N 0.961 121.421 120.500 -0.066 0.000 3.247 209 R HA 0.197 4.542 4.340 0.008 0.000 0.212 209 R C 0.724 176.985 176.300 -0.064 0.000 1.604 209 R CA 0.489 56.555 56.100 -0.056 0.000 1.279 209 R CB -1.494 28.779 30.300 -0.044 0.000 1.277 209 R HN 0.948 nan 8.270 nan 0.000 0.669 210 G N 0.782 109.539 108.800 -0.072 0.000 2.272 210 G HA2 -0.218 3.747 3.960 0.008 0.000 0.280 210 G HA3 -0.218 3.747 3.960 0.008 0.000 0.280 210 G C 0.812 175.663 174.900 -0.080 0.000 1.067 210 G CA 0.385 45.439 45.100 -0.077 0.000 0.902 210 G HN 0.798 nan 8.290 nan 0.000 0.500 211 L N 0.415 121.584 121.223 -0.090 0.000 2.017 211 L HA -0.001 4.343 4.340 0.008 0.000 0.208 211 L C 2.833 179.713 176.870 0.015 0.000 1.073 211 L CA 3.026 57.809 54.840 -0.095 0.000 0.745 211 L CB -0.446 41.533 42.059 -0.132 0.000 0.894 211 L HN 0.338 nan 8.230 nan 0.000 0.432 212 S N -0.230 115.499 115.700 0.048 0.000 2.365 212 S HA -0.255 4.220 4.470 0.008 0.000 0.225 212 S C 2.115 176.738 174.600 0.039 0.000 1.039 212 S CA 1.248 59.493 58.200 0.075 0.000 1.033 212 S CB -0.751 62.255 63.200 -0.323 0.000 0.887 212 S HN 0.651 nan 8.310 nan 0.000 0.447 213 A N 1.909 124.696 122.820 -0.055 0.000 1.908 213 A HA -0.169 4.155 4.320 0.008 0.000 0.218 213 A C 2.185 179.776 177.584 0.011 0.000 1.181 213 A CA 1.522 53.538 52.037 -0.034 0.000 0.627 213 A CB -0.502 18.464 19.000 -0.056 0.000 0.818 213 A HN 0.441 nan 8.150 nan 0.000 0.445 214 R N -2.259 118.232 120.500 -0.014 0.000 2.092 214 R HA -0.104 4.241 4.340 0.008 0.000 0.231 214 R C 2.032 178.335 176.300 0.005 0.000 1.119 214 R CA 1.442 57.519 56.100 -0.039 0.000 0.970 214 R CB -0.483 29.750 30.300 -0.111 0.000 0.864 214 R HN 0.618 nan 8.270 nan 0.000 0.440 215 Y N 1.322 121.641 120.300 0.032 0.000 2.081 215 Y HA -0.238 4.317 4.550 0.008 0.000 0.280 215 Y C 2.234 178.167 175.900 0.056 0.000 1.163 215 Y CA 1.462 59.596 58.100 0.058 0.000 1.135 215 Y CB -0.501 38.011 38.460 0.086 0.000 0.970 215 Y HN -0.019 nan 8.280 nan 0.000 0.498 216 L N -0.554 120.803 121.223 0.223 0.000 2.056 216 L HA -0.209 4.135 4.340 0.008 0.000 0.207 216 L C 2.189 179.118 176.870 0.098 0.000 1.078 216 L CA 1.446 56.373 54.840 0.144 0.000 0.749 216 L CB -0.526 41.599 42.059 0.111 0.000 0.901 216 L HN 0.069 nan 8.230 nan 0.000 0.433 217 K N -0.389 120.054 120.400 0.073 0.000 2.362 217 K HA -0.122 4.202 4.320 0.008 0.000 0.200 217 K C 1.681 178.311 176.600 0.050 0.000 1.046 217 K CA 0.692 57.007 56.287 0.047 0.000 0.952 217 K CB 0.071 32.587 32.500 0.025 0.000 0.753 217 K HN 0.245 nan 8.250 nan 0.000 0.466 218 Q N -0.725 119.117 119.800 0.070 0.000 2.280 218 Q HA 0.103 4.448 4.340 0.008 0.000 0.201 218 Q C 0.774 176.827 176.000 0.088 0.000 0.890 218 Q CA 0.550 56.396 55.803 0.070 0.000 0.947 218 Q CB 1.438 30.215 28.738 0.065 0.000 1.081 218 Q HN 0.491 nan 8.270 nan 0.000 0.502 219 G N 0.524 109.381 108.800 0.095 0.000 2.144 219 G HA2 -0.233 3.732 3.960 0.008 0.000 0.218 219 G HA3 -0.233 3.732 3.960 0.008 0.000 0.218 219 G C 0.326 175.284 174.900 0.098 0.000 0.988 219 G CA -0.057 45.095 45.100 0.086 0.000 0.659 219 G HN 0.523 nan 8.290 nan 0.000 0.522 220 A N 0.016 122.915 122.820 0.131 0.000 2.540 220 A HA 0.524 4.848 4.320 0.008 0.000 0.239 220 A C 1.283 178.916 177.584 0.082 0.000 1.061 220 A CA 1.139 53.241 52.037 0.108 0.000 0.758 220 A CB 0.068 19.145 19.000 0.127 0.000 0.991 220 A HN 0.460 nan 8.150 nan 0.000 0.502 221 N N 0.483 119.214 118.700 0.051 0.000 2.166 221 N HA -0.040 4.704 4.740 0.008 0.000 0.186 221 N C 0.195 175.740 175.510 0.058 0.000 1.019 221 N CA 1.880 54.959 53.050 0.048 0.000 0.856 221 N CB 0.102 38.602 38.487 0.023 0.000 0.993 221 N HN 0.794 nan 8.380 nan 0.000 0.426 222 D N -2.536 117.885 120.400 0.035 0.000 2.692 222 D HA 0.265 4.909 4.640 0.008 0.000 0.290 222 D C -1.637 174.675 176.300 0.020 0.000 1.281 222 D CA -0.737 53.276 54.000 0.022 0.000 0.804 222 D CB 0.949 41.701 40.800 -0.081 0.000 1.331 222 D HN -0.075 nan 8.370 nan 0.000 0.432 223 F N 0.199 120.092 119.950 -0.095 0.000 2.593 223 F HA 0.847 5.378 4.527 0.007 0.000 0.320 223 F C -1.761 173.969 175.800 -0.117 0.000 1.060 223 F CA -1.116 56.807 58.000 -0.129 0.000 0.940 223 F CB 1.212 40.185 39.000 -0.044 0.000 1.268 223 F HN 0.150 nan 8.300 nan 0.000 0.475 224 L N 3.192 124.360 121.223 -0.092 0.000 2.516 224 L HA 0.481 4.826 4.340 0.008 0.000 0.267 224 L C -1.743 175.203 176.870 0.125 0.000 0.957 224 L CA -0.424 54.322 54.840 -0.156 0.000 0.860 224 L CB 1.811 43.645 42.059 -0.374 0.000 1.265 224 L HN 0.716 nan 8.230 nan 0.000 0.403 225 N N 3.803 122.641 118.700 0.231 0.000 2.472 225 N HA 0.282 5.027 4.740 0.008 0.000 0.277 225 N C -0.773 174.962 175.510 0.375 0.000 1.081 225 N CA -0.307 52.916 53.050 0.290 0.000 0.973 225 N CB 1.557 40.196 38.487 0.253 0.000 1.105 225 N HN 0.662 nan 8.380 nan 0.000 0.470 226 Q N 1.897 121.916 119.800 0.364 0.000 2.259 226 Q HA 0.350 4.694 4.340 0.008 0.000 0.246 226 Q C -1.959 174.141 176.000 0.166 0.000 0.920 226 Q CA -1.477 54.505 55.803 0.297 0.000 0.895 226 Q CB 1.033 29.931 28.738 0.268 0.000 1.220 226 Q HN 0.390 nan 8.270 nan 0.000 0.439 227 P HA 0.172 nan 4.420 nan 0.000 0.277 227 P C -1.337 176.002 177.300 0.065 0.000 1.240 227 P CA -0.169 62.915 63.100 -0.026 0.000 0.798 227 P CB 0.459 32.128 31.700 -0.052 0.000 0.979 228 F N -1.331 118.653 119.950 0.057 0.000 2.563 228 F HA 0.576 5.107 4.527 0.007 0.000 0.316 228 F C -0.069 175.756 175.800 0.042 0.000 1.076 228 F CA -1.428 56.600 58.000 0.046 0.000 0.921 228 F CB 0.991 40.014 39.000 0.039 0.000 1.209 228 F HN 0.048 nan 8.300 nan 0.000 0.462 229 E N 2.530 122.885 120.200 0.258 0.000 2.374 229 E HA 0.202 4.557 4.350 0.008 0.000 0.260 229 E C -1.919 174.834 176.600 0.254 0.000 1.101 229 E CA -1.902 54.607 56.400 0.181 0.000 0.907 229 E CB 0.849 30.627 29.700 0.130 0.000 1.014 229 E HN 0.381 nan 8.360 nan 0.000 0.427 230 P HA -0.161 nan 4.420 nan 0.000 0.216 230 P C 0.675 178.061 177.300 0.143 0.000 1.150 230 P CA 1.387 64.595 63.100 0.179 0.000 0.843 230 P CB 0.342 32.125 31.700 0.138 0.000 0.787 231 E N -0.441 119.832 120.200 0.122 0.000 2.150 231 E HA -0.155 4.199 4.350 0.008 0.000 0.193 231 E C 1.918 178.567 176.600 0.082 0.000 0.985 231 E CA 0.975 57.433 56.400 0.096 0.000 0.814 231 E CB -0.522 29.218 29.700 0.068 0.000 0.752 231 E HN 0.423 nan 8.360 nan 0.000 0.466 232 E N 0.206 120.459 120.200 0.088 0.000 2.047 232 E HA -0.165 4.190 4.350 0.008 0.000 0.191 232 E C 2.022 178.594 176.600 -0.047 0.000 0.987 232 E CA 0.687 57.109 56.400 0.036 0.000 0.799 232 E CB -0.117 29.633 29.700 0.084 0.000 0.752 232 E HN 0.111 nan 8.360 nan 0.000 0.449 233 L N 1.544 122.752 121.223 -0.026 0.000 1.990 233 L HA -0.292 4.052 4.340 0.008 0.000 0.213 233 L C 2.507 179.328 176.870 -0.082 0.000 1.072 233 L CA 2.001 56.752 54.840 -0.148 0.000 0.755 233 L CB -0.450 41.594 42.059 -0.026 0.000 0.889 233 L HN 0.102 nan 8.230 nan 0.000 0.432 234 Q N -1.395 118.403 119.800 -0.004 0.000 2.084 234 Q HA -0.275 4.070 4.340 0.008 0.000 0.202 234 Q C 2.517 178.505 176.000 -0.019 0.000 0.978 234 Q CA 2.202 58.007 55.803 0.002 0.000 0.844 234 Q CB -0.438 28.329 28.738 0.049 0.000 0.898 234 Q HN 0.773 nan 8.270 nan 0.000 0.426 235 C N 0.268 119.561 119.300 -0.012 0.000 2.436 235 C HA -0.101 4.363 4.460 0.008 0.000 0.277 235 C C 2.787 177.749 174.990 -0.046 0.000 1.241 235 C CA 1.398 60.402 59.018 -0.023 0.000 1.721 235 C CB -0.753 26.980 27.740 -0.013 0.000 2.043 235 C HN 0.554 nan 8.230 nan 0.000 0.472 236 R N 0.400 120.842 120.500 -0.097 0.000 2.075 236 R HA -0.015 4.329 4.340 0.008 0.000 0.232 236 R C 2.054 178.302 176.300 -0.086 0.000 1.126 236 R CA 2.111 58.130 56.100 -0.134 0.000 0.963 236 R CB -0.827 29.328 30.300 -0.242 0.000 0.858 236 R HN 0.461 nan 8.270 nan 0.000 0.435 237 V N -0.021 119.835 119.914 -0.097 0.000 2.270 237 V HA -0.230 3.895 4.120 0.008 0.000 0.245 237 V C 2.116 178.174 176.094 -0.059 0.000 1.043 237 V CA 2.202 64.454 62.300 -0.080 0.000 1.014 237 V CB -0.541 31.235 31.823 -0.078 0.000 0.645 237 V HN 0.375 nan 8.190 nan 0.000 0.447 238 S N -0.843 114.828 115.700 -0.049 0.000 2.365 238 S HA -0.320 4.154 4.470 0.008 0.000 0.225 238 S C 1.931 176.500 174.600 -0.051 0.000 1.039 238 S CA 2.201 60.367 58.200 -0.057 0.000 1.033 238 S CB -0.539 62.626 63.200 -0.059 0.000 0.887 238 S HN 0.840 nan 8.310 nan 0.000 0.447 239 H N 2.160 121.174 119.070 -0.092 0.000 2.319 239 H HA -0.002 4.559 4.556 0.008 0.000 0.299 239 H C 2.038 177.320 175.328 -0.077 0.000 1.092 239 H CA 1.936 57.934 56.048 -0.083 0.000 1.302 239 H CB -0.243 29.468 29.762 -0.085 0.000 1.373 239 H HN 0.257 nan 8.280 nan 0.000 0.497 240 N N 0.022 118.674 118.700 -0.079 0.000 2.270 240 N HA -0.105 4.640 4.740 0.008 0.000 0.181 240 N C 2.021 177.445 175.510 -0.144 0.000 1.016 240 N CA 1.037 54.020 53.050 -0.112 0.000 0.870 240 N CB 0.031 38.497 38.487 -0.036 0.000 0.979 240 N HN 0.392 nan 8.380 nan 0.000 0.431 241 L N 1.135 122.281 121.223 -0.127 0.000 2.056 241 L HA -0.120 4.224 4.340 0.008 0.000 0.207 241 L C 2.447 179.229 176.870 -0.148 0.000 1.078 241 L CA 1.066 55.833 54.840 -0.122 0.000 0.749 241 L CB -0.293 41.703 42.059 -0.106 0.000 0.901 241 L HN 0.192 nan 8.230 nan 0.000 0.433 242 E N 0.184 120.273 120.200 -0.185 0.000 2.106 242 E HA -0.211 4.144 4.350 0.008 0.000 0.192 242 E C 2.215 178.693 176.600 -0.204 0.000 0.984 242 E CA 0.997 57.284 56.400 -0.188 0.000 0.806 242 E CB 0.053 29.641 29.700 -0.187 0.000 0.750 242 E HN 0.444 nan 8.360 nan 0.000 0.458 243 A N 1.015 123.661 122.820 -0.290 0.000 1.908 243 A HA -0.190 4.135 4.320 0.008 0.000 0.218 243 A C 2.164 179.671 177.584 -0.128 0.000 1.181 243 A CA 1.202 53.102 52.037 -0.228 0.000 0.627 243 A CB -0.704 18.140 19.000 -0.261 0.000 0.818 243 A HN 0.322 nan 8.150 nan 0.000 0.445 244 L N -1.079 120.074 121.223 -0.116 0.000 2.083 244 L HA -0.214 4.131 4.340 0.008 0.000 0.209 244 L C 2.568 179.395 176.870 -0.071 0.000 1.083 244 L CA 1.752 56.544 54.840 -0.081 0.000 0.752 244 L CB -0.448 41.565 42.059 -0.078 0.000 0.899 244 L HN 0.479 nan 8.230 nan 0.000 0.433 245 E N -1.232 118.918 120.200 -0.083 0.000 2.158 245 E HA -0.072 4.283 4.350 0.008 0.000 0.191 245 E C 0.850 177.418 176.600 -0.052 0.000 0.982 245 E CA 0.372 56.732 56.400 -0.067 0.000 0.823 245 E CB 0.266 29.918 29.700 -0.080 0.000 0.766 245 E HN 0.374 nan 8.360 nan 0.000 0.468 246 Q N 0.000 119.763 119.800 -0.062 0.000 2.315 246 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 246 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 246 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 246 Q HN 0.000 nan 8.270 nan 0.000 0.481