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 1vgz_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRKNIALIPA XXXXXXXXXX XPKQYVEIGS KTVLEHVLGI FERHEAVDLT DATA SEQUENCE VVVVSPEDTF ADKVQTAFPQ VRVWKNGGQT RAETVRNGVA KLLETGLAAE DATA SEQUENCE TDNILVHDAA RCCLPSEALA RLIEQAGNAA EGGILAVPVA DTLKRAESGQ DATA SEQUENCE ISATVDRSGL WQAQTPQLFQ AGLLHRALAA XXXXXITDEA SAVEKLGVRP DATA SEQUENCE LLIQGDARNL KLTQPQDAYI VRLLLD 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 0.000 176.605 176.600 0.008 0.000 0.988 2 K CA 0.000 56.292 56.287 0.008 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 R N 2.296 122.801 120.500 0.008 0.000 2.389 3 R HA 0.309 4.642 4.340 -0.011 0.000 0.295 3 R C 0.205 176.509 176.300 0.008 0.000 1.075 3 R CA 0.463 56.568 56.100 0.009 0.000 1.005 3 R CB 0.881 31.186 30.300 0.009 0.000 0.987 3 R HN 0.115 nan 8.270 nan 0.000 0.452 4 K N 1.850 122.253 120.400 0.006 0.000 2.090 4 K HA 0.234 4.548 4.320 -0.011 0.000 0.249 4 K C -0.101 176.495 176.600 -0.005 0.000 0.995 4 K CA -0.556 55.733 56.287 0.003 0.000 0.914 4 K CB 0.512 33.014 32.500 0.002 0.000 1.057 4 K HN 0.605 nan 8.250 nan 0.000 0.462 5 N N 1.308 120.000 118.700 -0.013 0.000 2.696 5 N HA 0.323 5.056 4.740 -0.011 0.000 0.246 5 N C -1.338 174.131 175.510 -0.068 0.000 1.057 5 N CA -0.315 52.716 53.050 -0.032 0.000 0.867 5 N CB 0.749 39.228 38.487 -0.013 0.000 1.141 5 N HN 0.572 nan 8.380 nan 0.000 0.517 6 I N 1.415 121.932 120.570 -0.088 0.000 2.301 6 I HA 0.273 4.437 4.170 -0.011 0.000 0.292 6 I C 0.742 176.722 176.117 -0.229 0.000 1.046 6 I CA -0.653 60.567 61.300 -0.134 0.000 1.282 6 I CB 0.976 38.923 38.000 -0.088 0.000 1.409 6 I HN 0.299 nan 8.210 nan 0.000 0.484 7 A N 7.547 130.147 122.820 -0.367 0.000 2.404 7 A HA 0.460 4.774 4.320 -0.011 0.000 0.273 7 A C -0.632 176.692 177.584 -0.433 0.000 1.144 7 A CA -0.173 51.488 52.037 -0.627 0.000 0.806 7 A CB 0.228 18.493 19.000 -1.225 0.000 1.080 7 A HN 0.600 nan 8.150 nan 0.000 0.509 8 L N 4.359 125.390 121.223 -0.319 0.000 2.319 8 L HA 0.643 4.976 4.340 -0.011 0.000 0.281 8 L C -0.896 175.898 176.870 -0.126 0.000 1.005 8 L CA -0.200 54.518 54.840 -0.204 0.000 0.828 8 L CB 1.010 42.995 42.059 -0.123 0.000 1.227 8 L HN 0.576 nan 8.230 nan 0.000 0.415 9 I N 8.035 128.541 120.570 -0.106 0.000 2.405 9 I HA 0.369 4.533 4.170 -0.011 0.000 0.280 9 I C -2.142 173.968 176.117 -0.012 0.000 1.027 9 I CA -1.666 59.628 61.300 -0.010 0.000 1.161 9 I CB 1.626 39.644 38.000 0.030 0.000 1.300 9 I HN 0.491 nan 8.210 nan 0.000 0.463 10 P HA 0.344 nan 4.420 nan 0.000 0.282 10 P C -0.735 176.579 177.300 0.024 0.000 1.274 10 P CA 0.042 63.151 63.100 0.014 0.000 0.770 10 P CB 1.536 33.248 31.700 0.019 0.000 0.867 24 K N 0.706 121.118 120.400 0.020 0.000 2.536 24 K HA 0.125 4.438 4.320 -0.011 0.000 0.203 24 K C 1.119 177.728 176.600 0.016 0.000 1.063 24 K CA 0.525 56.820 56.287 0.013 0.000 1.063 24 K CB 0.199 32.703 32.500 0.006 0.000 0.843 24 K HN 0.556 nan 8.250 nan 0.000 0.521 25 Q N -1.803 118.013 119.800 0.027 0.000 2.369 25 Q HA -0.101 4.232 4.340 -0.011 0.000 0.206 25 Q C 1.642 177.659 176.000 0.029 0.000 0.963 25 Q CA 1.678 57.502 55.803 0.034 0.000 0.894 25 Q CB -0.749 28.016 28.738 0.045 0.000 0.965 25 Q HN 0.756 nan 8.270 nan 0.000 0.475 26 Y N 0.353 120.658 120.300 0.009 0.000 2.462 26 Y HA 0.379 4.922 4.550 -0.011 0.000 0.261 26 Y C 1.285 177.157 175.900 -0.047 0.000 1.146 26 Y CA -0.286 57.794 58.100 -0.034 0.000 1.283 26 Y CB 0.111 38.518 38.460 -0.089 0.000 1.090 26 Y HN 0.024 nan 8.280 nan 0.000 0.526 27 V N 2.612 122.514 119.914 -0.020 0.000 2.752 27 V HA 0.278 4.391 4.120 -0.011 0.000 0.306 27 V C 0.570 176.659 176.094 -0.007 0.000 1.099 27 V CA 0.595 62.884 62.300 -0.018 0.000 1.240 27 V CB 0.318 32.137 31.823 -0.007 0.000 0.887 27 V HN 0.749 nan 8.190 nan 0.000 0.499 28 E N 3.791 123.982 120.200 -0.015 0.000 2.194 28 E HA 0.661 5.005 4.350 -0.011 0.000 0.284 28 E C -0.335 176.277 176.600 0.020 0.000 1.035 28 E CA 0.303 56.704 56.400 0.002 0.000 0.836 28 E CB 1.278 30.969 29.700 -0.015 0.000 1.070 28 E HN 1.560 nan 8.360 nan 0.000 0.401 29 I N 0.136 120.740 120.570 0.057 0.000 2.692 29 I HA 0.849 5.012 4.170 -0.011 0.000 0.293 29 I C 1.333 177.528 176.117 0.129 0.000 1.200 29 I CA 0.214 61.545 61.300 0.052 0.000 1.036 29 I CB 1.103 39.102 38.000 -0.001 0.000 1.258 29 I HN 1.738 nan 8.210 nan 0.000 0.421 30 G N 3.553 112.408 108.800 0.091 0.000 3.274 30 G HA2 -0.140 3.814 3.960 -0.011 0.000 0.313 30 G HA3 -0.140 3.814 3.960 -0.011 0.000 0.313 30 G C 1.122 176.077 174.900 0.092 0.000 1.295 30 G CA 1.686 46.865 45.100 0.131 0.000 1.004 30 G HN 2.601 nan 8.290 nan 0.000 0.614 31 S N -0.878 114.878 115.700 0.094 0.000 2.560 31 S HA 0.393 4.856 4.470 -0.011 0.000 0.281 31 S C 0.348 174.950 174.600 0.004 0.000 1.075 31 S CA 0.881 59.098 58.200 0.027 0.000 1.295 31 S CB 0.689 63.890 63.200 0.002 0.000 1.156 31 S HN 1.026 nan 8.310 nan 0.000 0.627 32 K N 2.063 122.465 120.400 0.002 0.000 2.350 32 K HA 0.667 4.980 4.320 -0.011 0.000 0.241 32 K C -0.264 176.379 176.600 0.071 0.000 0.994 32 K CA -0.637 55.635 56.287 -0.025 0.000 0.839 32 K CB 1.046 33.448 32.500 -0.162 0.000 1.244 32 K HN 0.170 nan 8.250 nan 0.000 0.443 33 T N -2.355 112.234 114.554 0.057 0.000 2.788 33 T HA 0.052 4.396 4.350 -0.011 0.000 0.287 33 T C 1.469 176.254 174.700 0.141 0.000 1.007 33 T CA -0.781 61.362 62.100 0.072 0.000 1.005 33 T CB 0.681 69.562 68.868 0.021 0.000 1.012 33 T HN 0.239 nan 8.240 nan 0.000 0.530 34 V N 1.206 121.184 119.914 0.106 0.000 2.282 34 V HA -0.143 3.970 4.120 -0.011 0.000 0.249 34 V C 2.571 178.729 176.094 0.108 0.000 1.057 34 V CA 1.960 64.324 62.300 0.107 0.000 1.032 34 V CB -1.111 30.742 31.823 0.050 0.000 0.645 34 V HN 0.802 nan 8.190 nan 0.000 0.447 35 L N 1.147 122.414 121.223 0.074 0.000 2.042 35 L HA -0.149 4.184 4.340 -0.011 0.000 0.210 35 L C 2.675 179.554 176.870 0.015 0.000 1.076 35 L CA 2.749 57.617 54.840 0.047 0.000 0.749 35 L CB -1.262 40.821 42.059 0.039 0.000 0.893 35 L HN 0.494 nan 8.230 nan 0.000 0.432 36 E N -1.363 118.872 120.200 0.057 0.000 2.118 36 E HA -0.311 4.032 4.350 -0.011 0.000 0.195 36 E C 2.074 178.695 176.600 0.035 0.000 0.992 36 E CA 1.903 58.358 56.400 0.091 0.000 0.804 36 E CB -1.349 28.435 29.700 0.140 0.000 0.741 36 E HN 0.815 nan 8.360 nan 0.000 0.458 37 H N -1.044 118.043 119.070 0.027 0.000 2.423 37 H HA 0.062 4.616 4.556 -0.004 0.000 0.297 37 H C 2.267 177.547 175.328 -0.080 0.000 1.075 37 H CA 1.245 57.291 56.048 -0.003 0.000 1.342 37 H CB 0.373 30.131 29.762 -0.007 0.000 1.395 37 H HN 0.301 nan 8.280 nan 0.000 0.530 38 V N 0.373 120.298 119.914 0.017 0.000 2.283 38 V HA -0.209 3.904 4.120 -0.011 0.000 0.243 38 V C 2.292 178.254 176.094 -0.221 0.000 1.039 38 V CA 1.469 63.703 62.300 -0.111 0.000 1.016 38 V CB -0.488 31.338 31.823 0.005 0.000 0.650 38 V HN 0.357 nan 8.190 nan 0.000 0.449 39 L N 0.535 121.619 121.223 -0.231 0.000 2.013 39 L HA -0.166 4.167 4.340 -0.011 0.000 0.212 39 L C 2.709 179.369 176.870 -0.351 0.000 1.073 39 L CA 1.955 56.550 54.840 -0.409 0.000 0.753 39 L CB -1.480 39.996 42.059 -0.973 0.000 0.890 39 L HN 0.497 nan 8.230 nan 0.000 0.432 40 G N 0.720 109.388 108.800 -0.219 0.000 2.505 40 G HA2 -0.294 3.659 3.960 -0.011 0.000 0.220 40 G HA3 -0.294 3.659 3.960 -0.011 0.000 0.220 40 G C 1.532 176.418 174.900 -0.023 0.000 1.145 40 G CA 1.332 46.464 45.100 0.053 0.000 0.761 40 G HN 0.376 nan 8.290 nan 0.000 0.571 41 I N -0.471 119.994 120.570 -0.176 0.000 2.179 41 I HA -0.116 4.048 4.170 -0.011 0.000 0.242 41 I C 2.465 178.441 176.117 -0.235 0.000 1.088 41 I CA 0.928 62.063 61.300 -0.274 0.000 1.357 41 I CB -0.349 37.322 38.000 -0.549 0.000 1.051 41 I HN 0.037 nan 8.210 nan 0.000 0.409 42 F N 1.080 120.966 119.950 -0.107 0.000 2.128 42 F HA -0.113 4.411 4.527 -0.005 0.000 0.295 42 F C 2.611 178.406 175.800 -0.009 0.000 1.100 42 F CA 1.087 59.032 58.000 -0.091 0.000 1.260 42 F CB -0.709 38.194 39.000 -0.162 0.000 1.009 42 F HN 0.008 nan 8.300 nan 0.000 0.476 43 E N 0.117 120.415 120.200 0.164 0.000 2.338 43 E HA -0.148 4.196 4.350 -0.011 0.000 0.197 43 E C 2.135 178.819 176.600 0.140 0.000 1.007 43 E CA 0.442 56.931 56.400 0.148 0.000 0.849 43 E CB -0.293 29.518 29.700 0.185 0.000 0.774 43 E HN 0.409 nan 8.360 nan 0.000 0.506 44 R N 0.465 121.040 120.500 0.126 0.000 2.312 44 R HA -0.010 4.323 4.340 -0.011 0.000 0.205 44 R C 0.005 176.359 176.300 0.090 0.000 0.904 44 R CA -0.004 56.152 56.100 0.093 0.000 1.052 44 R CB 0.050 30.394 30.300 0.075 0.000 1.014 44 R HN 0.016 nan 8.270 nan 0.000 0.503 45 H N 1.204 120.296 119.070 0.036 0.000 2.723 45 H HA 0.105 4.653 4.556 -0.013 0.000 0.294 45 H C 0.392 175.744 175.328 0.039 0.000 1.079 45 H CA -0.087 55.981 56.048 0.034 0.000 1.411 45 H CB 1.411 31.202 29.762 0.049 0.000 1.439 45 H HN 0.104 nan 8.280 nan 0.000 0.474 46 E N 3.535 123.578 120.200 -0.262 0.000 2.048 46 E HA -0.289 4.055 4.350 -0.011 0.000 0.202 46 E C 2.081 178.662 176.600 -0.033 0.000 1.021 46 E CA 2.087 58.398 56.400 -0.147 0.000 0.825 46 E CB -0.340 29.242 29.700 -0.196 0.000 0.756 46 E HN 0.771 nan 8.360 nan 0.000 0.454 47 A N 0.970 123.794 122.820 0.006 0.000 1.978 47 A HA -0.089 4.225 4.320 -0.011 0.000 0.220 47 A C 1.121 178.801 177.584 0.160 0.000 1.170 47 A CA 0.741 52.862 52.037 0.140 0.000 0.636 47 A CB -0.360 18.788 19.000 0.246 0.000 0.810 47 A HN 0.099 nan 8.150 nan 0.000 0.448 48 V N 1.646 121.700 119.914 0.233 0.000 2.455 48 V HA 0.064 4.178 4.120 -0.011 0.000 0.273 48 V C 0.364 176.498 176.094 0.067 0.000 1.045 48 V CA -0.038 62.336 62.300 0.122 0.000 0.976 48 V CB 1.082 32.996 31.823 0.152 0.000 0.993 48 V HN 0.429 nan 8.190 nan 0.000 0.475 49 D N 3.242 123.656 120.400 0.023 0.000 2.333 49 D HA 0.186 4.820 4.640 -0.011 0.000 0.208 49 D C 0.097 176.398 176.300 0.001 0.000 0.984 49 D CA 0.713 54.722 54.000 0.014 0.000 0.873 49 D CB 1.006 41.810 40.800 0.007 0.000 0.935 49 D HN 0.362 nan 8.370 nan 0.000 0.521 50 L N -0.633 120.573 121.223 -0.028 0.000 2.731 50 L HA 0.300 4.633 4.340 -0.011 0.000 0.256 50 L C -1.786 175.013 176.870 -0.119 0.000 0.947 50 L CA -0.172 54.638 54.840 -0.049 0.000 0.914 50 L CB 2.234 44.269 42.059 -0.040 0.000 1.470 50 L HN -0.310 nan 8.230 nan 0.000 0.421 51 T N 3.047 117.521 114.554 -0.134 0.000 2.879 51 T HA 0.788 5.131 4.350 -0.011 0.000 0.290 51 T C -1.192 173.360 174.700 -0.247 0.000 0.993 51 T CA -0.460 61.513 62.100 -0.212 0.000 0.975 51 T CB 1.704 70.483 68.868 -0.148 0.000 0.981 51 T HN 0.450 nan 8.240 nan 0.000 0.439 52 V N 3.198 122.913 119.914 -0.331 0.000 2.680 52 V HA 0.669 4.783 4.120 -0.011 0.000 0.309 52 V C -0.600 175.273 176.094 -0.369 0.000 1.052 52 V CA -0.837 61.180 62.300 -0.472 0.000 0.908 52 V CB 2.196 33.584 31.823 -0.725 0.000 1.001 52 V HN 0.730 nan 8.190 nan 0.000 0.431 53 V N 4.229 123.937 119.914 -0.343 0.000 2.409 53 V HA 0.409 4.522 4.120 -0.011 0.000 0.290 53 V C -0.277 175.734 176.094 -0.139 0.000 1.017 53 V CA -0.677 61.511 62.300 -0.188 0.000 0.841 53 V CB 1.663 33.421 31.823 -0.108 0.000 1.003 53 V HN 0.598 nan 8.190 nan 0.000 0.426 54 V N 6.145 126.016 119.914 -0.072 0.000 2.432 54 V HA 0.501 4.614 4.120 -0.011 0.000 0.271 54 V C 0.334 176.455 176.094 0.045 0.000 1.046 54 V CA -0.253 62.063 62.300 0.027 0.000 0.945 54 V CB 1.329 33.194 31.823 0.069 0.000 0.992 54 V HN 0.773 nan 8.190 nan 0.000 0.471 55 V N 1.923 121.878 119.914 0.069 0.000 3.103 55 V HA 1.006 5.120 4.120 -0.011 0.000 0.318 55 V C 0.415 176.550 176.094 0.068 0.000 1.114 55 V CA -0.348 61.991 62.300 0.064 0.000 1.020 55 V CB 1.632 33.495 31.823 0.066 0.000 1.085 55 V HN 0.922 nan 8.190 nan 0.000 0.446 56 S N 1.423 117.155 115.700 0.054 0.000 2.592 56 S HA 0.563 5.026 4.470 -0.011 0.000 0.271 56 S C -0.865 173.759 174.600 0.041 0.000 1.326 56 S CA -1.076 57.151 58.200 0.045 0.000 1.024 56 S CB -0.106 63.114 63.200 0.034 0.000 0.921 56 S HN 0.796 nan 8.310 nan 0.000 0.527 57 P HA -0.202 nan 4.420 nan 0.000 0.216 57 P C 0.469 177.779 177.300 0.016 0.000 1.167 57 P CA 1.662 64.779 63.100 0.028 0.000 0.933 57 P CB -0.065 31.647 31.700 0.019 0.000 0.793 58 E N 0.236 120.438 120.200 0.004 0.000 2.427 58 E HA 0.089 4.433 4.350 -0.011 0.000 0.259 58 E C -0.601 175.980 176.600 -0.032 0.000 1.267 58 E CA -0.406 55.984 56.400 -0.016 0.000 1.425 58 E CB -1.009 28.678 29.700 -0.022 0.000 1.482 58 E HN 0.114 nan 8.360 nan 0.000 0.460 59 D N 1.633 122.023 120.400 -0.018 0.000 2.380 59 D HA 0.018 4.652 4.640 -0.011 0.000 0.230 59 D C 0.751 176.999 176.300 -0.087 0.000 1.154 59 D CA -0.077 53.907 54.000 -0.026 0.000 0.859 59 D CB 1.471 42.288 40.800 0.029 0.000 1.045 59 D HN 0.177 nan 8.370 nan 0.000 0.495 60 T N 2.785 117.200 114.554 -0.232 0.000 2.759 60 T HA -0.167 4.176 4.350 -0.011 0.000 0.269 60 T C 1.530 175.978 174.700 -0.420 0.000 1.042 60 T CA 1.400 63.251 62.100 -0.414 0.000 1.140 60 T CB -0.196 68.251 68.868 -0.702 0.000 0.864 60 T HN 0.444 nan 8.240 nan 0.000 0.455 61 F N 0.598 120.567 119.950 0.032 0.000 2.619 61 F HA 0.412 4.934 4.527 -0.008 0.000 0.293 61 F C 2.560 178.385 175.800 0.041 0.000 1.119 61 F CA 0.093 58.114 58.000 0.035 0.000 1.445 61 F CB -0.422 38.599 39.000 0.034 0.000 1.119 61 F HN 0.149 nan 8.300 nan 0.000 0.573 62 A N 0.744 123.667 122.820 0.172 0.000 1.927 62 A HA -0.263 4.050 4.320 -0.011 0.000 0.220 62 A C 2.014 179.666 177.584 0.114 0.000 1.185 62 A CA 2.285 54.399 52.037 0.128 0.000 0.639 62 A CB -0.882 18.172 19.000 0.091 0.000 0.820 62 A HN 0.342 nan 8.150 nan 0.000 0.451 63 D N -0.223 120.232 120.400 0.091 0.000 2.149 63 D HA -0.202 4.432 4.640 -0.011 0.000 0.194 63 D C 1.731 178.088 176.300 0.094 0.000 1.001 63 D CA 1.942 55.990 54.000 0.080 0.000 0.849 63 D CB -0.212 40.620 40.800 0.053 0.000 0.939 63 D HN 0.394 nan 8.370 nan 0.000 0.449 64 K N 0.404 120.874 120.400 0.117 0.000 2.288 64 K HA -0.030 4.283 4.320 -0.011 0.000 0.201 64 K C 2.117 178.785 176.600 0.114 0.000 1.048 64 K CA 0.099 56.452 56.287 0.109 0.000 0.956 64 K CB -0.211 32.367 32.500 0.129 0.000 0.746 64 K HN 0.069 nan 8.250 nan 0.000 0.461 65 V N 0.428 120.425 119.914 0.139 0.000 2.548 65 V HA -0.195 3.919 4.120 -0.011 0.000 0.249 65 V C 2.281 178.500 176.094 0.207 0.000 1.055 65 V CA 1.442 63.851 62.300 0.182 0.000 1.065 65 V CB -0.516 31.402 31.823 0.158 0.000 0.681 65 V HN 0.237 nan 8.190 nan 0.000 0.462 66 Q N 1.208 121.094 119.800 0.144 0.000 2.170 66 Q HA -0.160 4.173 4.340 -0.011 0.000 0.203 66 Q C 2.003 178.066 176.000 0.105 0.000 0.976 66 Q CA 2.222 58.102 55.803 0.130 0.000 0.858 66 Q CB -0.655 28.142 28.738 0.099 0.000 0.907 66 Q HN 0.684 nan 8.270 nan 0.000 0.433 67 T N -1.099 113.500 114.554 0.075 0.000 3.113 67 T HA 0.230 4.574 4.350 -0.011 0.000 0.256 67 T C 1.320 176.006 174.700 -0.025 0.000 1.131 67 T CA 0.637 62.755 62.100 0.029 0.000 1.074 67 T CB 0.100 68.983 68.868 0.024 0.000 0.944 67 T HN 0.345 nan 8.240 nan 0.000 0.516 68 A N 0.529 123.321 122.820 -0.046 0.000 2.140 68 A HA 0.505 4.818 4.320 -0.011 0.000 0.209 68 A C 0.412 177.674 177.584 -0.538 0.000 1.181 68 A CA -0.078 51.788 52.037 -0.284 0.000 0.824 68 A CB 0.163 18.973 19.000 -0.318 0.000 0.879 68 A HN 0.451 nan 8.150 nan 0.000 0.480 69 F N 0.252 120.206 119.950 0.007 0.000 2.660 69 F HA 0.327 4.846 4.527 -0.014 0.000 0.352 69 F C -1.817 173.989 175.800 0.011 0.000 1.257 69 F CA -1.846 56.159 58.000 0.007 0.000 1.200 69 F CB 1.741 40.745 39.000 0.006 0.000 1.473 69 F HN 0.035 nan 8.300 nan 0.000 0.561 70 P HA -0.191 nan 4.420 nan 0.000 0.217 70 P C 1.210 178.567 177.300 0.095 0.000 1.150 70 P CA 1.444 64.597 63.100 0.087 0.000 0.832 70 P CB 0.407 32.135 31.700 0.046 0.000 0.787 71 Q N -0.267 119.595 119.800 0.104 0.000 2.226 71 Q HA -0.005 4.328 4.340 -0.011 0.000 0.204 71 Q C 0.925 176.968 176.000 0.071 0.000 0.975 71 Q CA 0.669 56.523 55.803 0.085 0.000 0.866 71 Q CB -0.698 28.093 28.738 0.088 0.000 0.915 71 Q HN 0.203 nan 8.270 nan 0.000 0.440 72 V N 1.921 121.891 119.914 0.093 0.000 2.775 72 V HA 0.106 4.220 4.120 -0.011 0.000 0.299 72 V C 0.427 176.515 176.094 -0.010 0.000 1.062 72 V CA -0.076 62.231 62.300 0.012 0.000 1.063 72 V CB 1.074 32.892 31.823 -0.009 0.000 0.994 72 V HN 0.137 nan 8.190 nan 0.000 0.483 73 R N 2.555 122.983 120.500 -0.120 0.000 2.343 73 R HA 0.551 4.885 4.340 -0.011 0.000 0.320 73 R C -1.316 174.814 176.300 -0.284 0.000 0.956 73 R CA -0.614 55.404 56.100 -0.136 0.000 0.836 73 R CB 1.852 32.093 30.300 -0.099 0.000 1.151 73 R HN 0.520 nan 8.270 nan 0.000 0.450 74 V N 4.321 124.199 119.914 -0.060 0.000 2.270 74 V HA 0.197 4.310 4.120 -0.011 0.000 0.263 74 V C -0.473 175.729 176.094 0.180 0.000 1.066 74 V CA -0.822 61.475 62.300 -0.005 0.000 0.857 74 V CB -0.084 31.773 31.823 0.057 0.000 1.099 74 V HN 0.599 nan 8.190 nan 0.000 0.476 75 W N 2.961 124.273 121.300 0.019 0.000 2.322 75 W HA 0.436 5.091 4.660 -0.009 0.000 0.307 75 W C 0.744 177.273 176.519 0.016 0.000 1.220 75 W CA -1.611 55.744 57.345 0.016 0.000 1.210 75 W CB 0.354 29.821 29.460 0.012 0.000 1.223 75 W HN 0.551 nan 8.180 nan 0.000 0.511 76 K N 2.963 123.497 120.400 0.223 0.000 3.165 76 K HA 0.047 4.360 4.320 -0.011 0.000 0.270 76 K C 0.192 176.856 176.600 0.106 0.000 1.111 76 K CA -0.049 56.315 56.287 0.129 0.000 1.216 76 K CB -1.411 31.140 32.500 0.084 0.000 1.229 76 K HN 0.573 nan 8.250 nan 0.000 0.435 77 N N 0.019 118.803 118.700 0.139 0.000 2.757 77 N HA 0.183 4.916 4.740 -0.011 0.000 0.296 77 N C 0.119 175.689 175.510 0.101 0.000 1.874 77 N CA -0.396 52.713 53.050 0.098 0.000 0.885 77 N CB 1.324 39.858 38.487 0.078 0.000 1.242 77 N HN 0.206 nan 8.380 nan 0.000 0.488 78 G N -0.452 108.397 108.800 0.082 0.000 2.547 78 G HA2 0.600 4.554 3.960 -0.011 0.000 0.291 78 G HA3 0.600 4.554 3.960 -0.011 0.000 0.291 78 G C 0.191 175.122 174.900 0.051 0.000 1.211 78 G CA -0.471 44.671 45.100 0.069 0.000 0.950 78 G HN 0.341 nan 8.290 nan 0.000 0.504 79 G N -1.677 107.150 108.800 0.044 0.000 2.795 79 G HA2 0.422 4.375 3.960 -0.011 0.000 0.267 79 G HA3 0.422 4.375 3.960 -0.011 0.000 0.267 79 G C 0.366 175.283 174.900 0.028 0.000 1.362 79 G CA -0.278 44.842 45.100 0.033 0.000 1.048 79 G HN 0.459 nan 8.290 nan 0.000 0.547 80 Q N -1.002 118.811 119.800 0.021 0.000 2.398 80 Q HA 0.177 4.510 4.340 -0.011 0.000 0.204 80 Q C 0.866 176.877 176.000 0.018 0.000 0.932 80 Q CA 0.779 56.593 55.803 0.018 0.000 0.916 80 Q CB 0.564 29.311 28.738 0.014 0.000 1.024 80 Q HN 0.614 nan 8.270 nan 0.000 0.504 81 T N -4.156 110.408 114.554 0.018 0.000 2.906 81 T HA 0.428 4.772 4.350 -0.011 0.000 0.295 81 T C 0.385 175.096 174.700 0.019 0.000 1.061 81 T CA -1.018 61.092 62.100 0.016 0.000 1.000 81 T CB 2.249 71.124 68.868 0.011 0.000 1.103 81 T HN 0.013 nan 8.240 nan 0.000 0.486 82 R N 1.092 121.602 120.500 0.017 0.000 2.115 82 R HA -0.182 4.151 4.340 -0.011 0.000 0.239 82 R C 2.485 178.796 176.300 0.020 0.000 1.133 82 R CA 2.312 58.423 56.100 0.018 0.000 0.935 82 R CB -1.141 29.168 30.300 0.014 0.000 0.853 82 R HN 0.845 nan 8.270 nan 0.000 0.433 83 A N 0.253 123.082 122.820 0.015 0.000 1.881 83 A HA -0.331 3.982 4.320 -0.011 0.000 0.219 83 A C 2.390 179.983 177.584 0.014 0.000 1.215 83 A CA 3.056 55.100 52.037 0.011 0.000 0.648 83 A CB -1.583 17.419 19.000 0.003 0.000 0.832 83 A HN 0.744 nan 8.150 nan 0.000 0.455 84 E N -1.013 119.196 120.200 0.014 0.000 2.023 84 E HA -0.259 4.084 4.350 -0.011 0.000 0.196 84 E C 2.321 178.941 176.600 0.034 0.000 1.003 84 E CA 2.982 59.394 56.400 0.019 0.000 0.809 84 E CB -1.957 27.753 29.700 0.018 0.000 0.755 84 E HN 1.081 nan 8.360 nan 0.000 0.449 85 T N -0.993 113.584 114.554 0.038 0.000 2.737 85 T HA -0.172 4.171 4.350 -0.011 0.000 0.269 85 T C 2.105 176.840 174.700 0.059 0.000 1.040 85 T CA 2.023 64.154 62.100 0.053 0.000 1.142 85 T CB -0.633 68.265 68.868 0.050 0.000 0.861 85 T HN 0.231 nan 8.240 nan 0.000 0.456 86 V N 1.384 121.325 119.914 0.046 0.000 2.295 86 V HA -0.121 3.992 4.120 -0.011 0.000 0.246 86 V C 3.030 179.165 176.094 0.068 0.000 1.049 86 V CA 2.188 64.518 62.300 0.051 0.000 1.024 86 V CB -0.799 31.049 31.823 0.042 0.000 0.648 86 V HN 0.516 nan 8.190 nan 0.000 0.447 87 R N 0.207 120.740 120.500 0.054 0.000 2.103 87 R HA -0.220 4.114 4.340 -0.011 0.000 0.234 87 R C 2.341 178.704 176.300 0.106 0.000 1.132 87 R CA 2.267 58.403 56.100 0.059 0.000 0.925 87 R CB -0.505 29.806 30.300 0.018 0.000 0.842 87 R HN 0.557 nan 8.270 nan 0.000 0.430 88 N N -0.312 118.445 118.700 0.095 0.000 2.049 88 N HA -0.193 4.540 4.740 -0.011 0.000 0.198 88 N C 1.783 177.396 175.510 0.172 0.000 1.030 88 N CA 1.787 54.907 53.050 0.117 0.000 0.870 88 N CB -0.918 37.632 38.487 0.104 0.000 1.045 88 N HN 0.455 nan 8.380 nan 0.000 0.434 89 G N 1.147 110.057 108.800 0.183 0.000 2.476 89 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.218 89 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.218 89 G C 1.778 176.822 174.900 0.239 0.000 1.164 89 G CA 1.173 46.417 45.100 0.240 0.000 0.768 89 G HN 0.250 nan 8.290 nan 0.000 0.560 90 V N 1.377 121.393 119.914 0.169 0.000 2.427 90 V HA -0.050 4.063 4.120 -0.011 0.000 0.248 90 V C 3.196 179.386 176.094 0.160 0.000 1.051 90 V CA 1.828 64.225 62.300 0.162 0.000 1.048 90 V CB -0.644 31.278 31.823 0.165 0.000 0.666 90 V HN 0.474 nan 8.190 nan 0.000 0.456 91 A N -0.775 122.159 122.820 0.190 0.000 2.209 91 A HA -0.110 4.203 4.320 -0.011 0.000 0.212 91 A C 2.207 179.820 177.584 0.047 0.000 1.158 91 A CA 1.444 53.547 52.037 0.109 0.000 0.742 91 A CB -0.282 18.846 19.000 0.213 0.000 0.790 91 A HN 0.518 nan 8.150 nan 0.000 0.472 92 K N -0.972 119.492 120.400 0.107 0.000 2.354 92 K HA 0.353 4.667 4.320 -0.011 0.000 0.194 92 K C 1.321 177.971 176.600 0.083 0.000 1.038 92 K CA 0.033 56.323 56.287 0.005 0.000 1.052 92 K CB 0.019 32.455 32.500 -0.107 0.000 0.861 92 K HN 0.414 nan 8.250 nan 0.000 0.535 93 L N 0.505 121.869 121.223 0.234 0.000 2.209 93 L HA -0.038 4.295 4.340 -0.011 0.000 0.207 93 L C 1.746 178.672 176.870 0.093 0.000 1.094 93 L CA 0.280 55.268 54.840 0.247 0.000 0.790 93 L CB 0.017 42.197 42.059 0.203 0.000 0.932 93 L HN 0.168 nan 8.230 nan 0.000 0.447 94 L N -0.214 121.025 121.223 0.028 0.000 2.084 94 L HA -0.103 4.230 4.340 -0.011 0.000 0.202 94 L C 2.386 179.224 176.870 -0.053 0.000 1.074 94 L CA 1.566 56.382 54.840 -0.040 0.000 0.757 94 L CB -0.660 41.316 42.059 -0.137 0.000 0.918 94 L HN 0.195 nan 8.230 nan 0.000 0.444 95 E N -1.420 118.739 120.200 -0.068 0.000 2.533 95 E HA -0.159 4.184 4.350 -0.011 0.000 0.201 95 E C 1.150 177.712 176.600 -0.064 0.000 1.097 95 E CA 0.976 57.334 56.400 -0.070 0.000 0.887 95 E CB 0.129 29.784 29.700 -0.075 0.000 0.855 95 E HN 0.367 nan 8.360 nan 0.000 0.540 96 T N -2.059 112.467 114.554 -0.047 0.000 2.975 96 T HA 0.309 4.653 4.350 -0.011 0.000 0.261 96 T C 1.011 175.702 174.700 -0.014 0.000 0.984 96 T CA 1.022 63.093 62.100 -0.049 0.000 0.911 96 T CB 0.125 68.950 68.868 -0.072 0.000 1.127 96 T HN 0.342 nan 8.240 nan 0.000 0.514 97 G N 1.247 110.046 108.800 -0.002 0.000 2.194 97 G HA2 -0.203 3.750 3.960 -0.011 0.000 0.236 97 G HA3 -0.203 3.750 3.960 -0.011 0.000 0.236 97 G C 0.867 175.782 174.900 0.026 0.000 0.987 97 G CA 0.430 45.533 45.100 0.006 0.000 0.635 97 G HN 0.501 nan 8.290 nan 0.000 0.520 98 L N 0.403 121.657 121.223 0.052 0.000 2.083 98 L HA 0.363 4.696 4.340 -0.011 0.000 0.209 98 L C 1.776 178.678 176.870 0.052 0.000 1.083 98 L CA 1.630 56.513 54.840 0.073 0.000 0.752 98 L CB -0.143 42.002 42.059 0.143 0.000 0.899 98 L HN 0.617 nan 8.230 nan 0.000 0.433 99 A N -0.799 122.048 122.820 0.046 0.000 2.343 99 A HA 0.736 5.049 4.320 -0.011 0.000 0.308 99 A C -0.421 177.172 177.584 0.015 0.000 1.092 99 A CA -0.408 51.647 52.037 0.030 0.000 0.751 99 A CB 1.019 20.041 19.000 0.037 0.000 1.203 99 A HN 0.098 nan 8.150 nan 0.000 0.452 100 A N 1.200 124.027 122.820 0.011 0.000 2.286 100 A HA 0.543 4.856 4.320 -0.011 0.000 0.286 100 A C 0.963 178.551 177.584 0.006 0.000 1.097 100 A CA -0.326 51.713 52.037 0.004 0.000 0.821 100 A CB 0.129 19.132 19.000 0.006 0.000 1.076 100 A HN 0.873 nan 8.150 nan 0.000 0.490 101 E N 0.439 120.639 120.200 -0.000 0.000 2.169 101 E HA -0.236 4.107 4.350 -0.011 0.000 0.202 101 E C 1.685 178.297 176.600 0.020 0.000 1.016 101 E CA 2.158 58.562 56.400 0.007 0.000 0.817 101 E CB -0.485 29.218 29.700 0.004 0.000 0.736 101 E HN 0.901 nan 8.360 nan 0.000 0.462 102 T N -1.018 113.547 114.554 0.018 0.000 3.169 102 T HA 0.024 4.367 4.350 -0.011 0.000 0.250 102 T C 0.388 175.102 174.700 0.024 0.000 1.111 102 T CA -0.225 61.889 62.100 0.023 0.000 1.010 102 T CB 0.126 69.004 68.868 0.017 0.000 0.984 102 T HN -0.178 nan 8.240 nan 0.000 0.537 103 D N 2.813 123.226 120.400 0.022 0.000 2.302 103 D HA 0.227 4.861 4.640 -0.011 0.000 0.248 103 D C -0.214 176.099 176.300 0.023 0.000 1.094 103 D CA -0.271 53.740 54.000 0.018 0.000 0.897 103 D CB 0.773 41.581 40.800 0.014 0.000 1.200 103 D HN 0.220 nan 8.370 nan 0.000 0.429 104 N N 1.805 120.512 118.700 0.012 0.000 2.475 104 N HA 0.125 4.858 4.740 -0.011 0.000 0.267 104 N C -0.211 175.292 175.510 -0.011 0.000 1.169 104 N CA -0.117 52.937 53.050 0.006 0.000 0.947 104 N CB 0.880 39.358 38.487 -0.016 0.000 1.061 104 N HN 0.280 nan 8.380 nan 0.000 0.466 105 I N 3.154 123.727 120.570 0.005 0.000 2.339 105 I HA 0.235 4.398 4.170 -0.011 0.000 0.290 105 I C -0.252 175.832 176.117 -0.054 0.000 0.994 105 I CA -0.746 60.543 61.300 -0.018 0.000 1.191 105 I CB 0.916 38.934 38.000 0.030 0.000 1.343 105 I HN 0.179 nan 8.210 nan 0.000 0.458 106 L N 7.565 128.715 121.223 -0.121 0.000 2.272 106 L HA 0.338 4.671 4.340 -0.011 0.000 0.284 106 L C 0.105 176.901 176.870 -0.123 0.000 1.045 106 L CA -0.335 54.421 54.840 -0.140 0.000 0.842 106 L CB 1.009 42.953 42.059 -0.192 0.000 1.224 106 L HN 0.226 nan 8.230 nan 0.000 0.430 107 V N 2.261 122.150 119.914 -0.041 0.000 2.488 107 V HA 0.275 4.388 4.120 -0.011 0.000 0.277 107 V C -0.163 175.970 176.094 0.066 0.000 1.046 107 V CA -0.524 61.776 62.300 0.000 0.000 0.986 107 V CB 0.732 32.576 31.823 0.036 0.000 0.989 107 V HN 0.713 nan 8.190 nan 0.000 0.475 108 H N 2.236 121.294 119.070 -0.020 0.000 2.690 108 H HA 0.438 4.986 4.556 -0.013 0.000 0.368 108 H C -0.700 174.663 175.328 0.057 0.000 1.150 108 H CA -0.803 55.284 56.048 0.066 0.000 1.174 108 H CB 1.663 31.564 29.762 0.233 0.000 1.684 108 H HN 0.678 nan 8.280 nan 0.000 0.538 109 D N 2.798 122.942 120.400 -0.426 0.000 2.389 109 D HA 0.107 4.741 4.640 -0.011 0.000 0.247 109 D C 0.823 177.092 176.300 -0.051 0.000 1.128 109 D CA 0.618 54.479 54.000 -0.232 0.000 0.884 109 D CB 1.569 42.196 40.800 -0.287 0.000 1.194 109 D HN 0.747 nan 8.370 nan 0.000 0.441 110 A N 2.811 125.649 122.820 0.029 0.000 1.940 110 A HA -0.133 4.180 4.320 -0.011 0.000 0.219 110 A C 1.856 179.481 177.584 0.068 0.000 1.176 110 A CA 1.908 53.992 52.037 0.079 0.000 0.631 110 A CB -0.226 18.804 19.000 0.050 0.000 0.814 110 A HN 0.589 nan 8.150 nan 0.000 0.446 111 A N -0.824 122.008 122.820 0.020 0.000 2.251 111 A HA 0.152 4.465 4.320 -0.011 0.000 0.209 111 A C 1.154 178.744 177.584 0.010 0.000 1.187 111 A CA -0.272 51.773 52.037 0.014 0.000 0.823 111 A CB -0.104 18.894 19.000 -0.004 0.000 0.846 111 A HN 0.435 nan 8.150 nan 0.000 0.486 112 R N 0.743 121.248 120.500 0.009 0.000 3.235 112 R HA 0.163 4.496 4.340 -0.011 0.000 0.232 112 R C -0.167 176.234 176.300 0.169 0.000 1.475 112 R CA -0.066 56.056 56.100 0.036 0.000 1.405 112 R CB -0.394 29.861 30.300 -0.075 0.000 1.266 112 R HN 0.570 nan 8.270 nan 0.000 0.650 113 C N -1.064 118.273 119.300 0.061 0.000 2.294 113 C HA 0.356 4.809 4.460 -0.011 0.000 0.348 113 C C 0.780 175.745 174.990 -0.042 0.000 1.355 113 C CA -0.978 58.051 59.018 0.019 0.000 1.774 113 C CB -1.537 26.206 27.740 0.005 0.000 2.259 113 C HN 0.700 nan 8.230 nan 0.000 0.570 114 C N 0.448 119.731 119.300 -0.028 0.000 3.463 114 C HA 0.287 4.740 4.460 -0.011 0.000 0.283 114 C C 0.012 174.979 174.990 -0.039 0.000 2.452 114 C CA -0.426 58.563 59.018 -0.048 0.000 1.624 114 C CB -1.177 26.534 27.740 -0.048 0.000 3.368 114 C HN 0.706 nan 8.230 nan 0.000 0.407 115 L N 3.942 125.131 121.223 -0.057 0.000 2.456 115 L HA 0.423 4.757 4.340 -0.011 0.000 0.277 115 L C -2.366 174.448 176.870 -0.094 0.000 1.124 115 L CA -1.629 53.170 54.840 -0.067 0.000 0.880 115 L CB -0.298 41.688 42.059 -0.123 0.000 1.192 115 L HN 0.041 nan 8.230 nan 0.000 0.463 116 P HA 0.017 nan 4.420 nan 0.000 0.267 116 P C 0.571 177.846 177.300 -0.041 0.000 1.201 116 P CA 0.115 63.195 63.100 -0.033 0.000 0.775 116 P CB 0.660 32.354 31.700 -0.010 0.000 0.854 117 S N 1.480 117.179 115.700 -0.001 0.000 2.371 117 S HA -0.141 4.323 4.470 -0.011 0.000 0.224 117 S C 2.057 176.718 174.600 0.102 0.000 1.029 117 S CA 1.562 59.802 58.200 0.067 0.000 0.978 117 S CB -0.721 62.550 63.200 0.117 0.000 0.833 117 S HN 0.574 nan 8.310 nan 0.000 0.466 118 E N 0.513 120.753 120.200 0.065 0.000 2.338 118 E HA 0.218 4.561 4.350 -0.011 0.000 0.197 118 E C 1.915 178.538 176.600 0.038 0.000 1.007 118 E CA 1.228 57.665 56.400 0.061 0.000 0.849 118 E CB -0.955 28.768 29.700 0.039 0.000 0.774 118 E HN 0.735 nan 8.360 nan 0.000 0.506 119 A N 0.301 123.129 122.820 0.014 0.000 1.855 119 A HA 0.209 4.523 4.320 -0.011 0.000 0.213 119 A C 2.354 179.928 177.584 -0.017 0.000 1.195 119 A CA 1.446 53.486 52.037 0.004 0.000 0.610 119 A CB -0.374 18.627 19.000 0.001 0.000 0.837 119 A HN 0.596 nan 8.150 nan 0.000 0.444 120 L N 0.241 121.423 121.223 -0.068 0.000 2.012 120 L HA -0.094 4.240 4.340 -0.011 0.000 0.210 120 L C 2.569 179.385 176.870 -0.089 0.000 1.073 120 L CA 2.259 57.012 54.840 -0.145 0.000 0.748 120 L CB -1.233 40.592 42.059 -0.391 0.000 0.891 120 L HN 0.381 nan 8.230 nan 0.000 0.431 121 A N -0.122 122.712 122.820 0.023 0.000 1.859 121 A HA -0.319 3.995 4.320 -0.011 0.000 0.218 121 A C 2.551 180.177 177.584 0.070 0.000 1.209 121 A CA 2.282 54.416 52.037 0.162 0.000 0.639 121 A CB -0.915 18.190 19.000 0.176 0.000 0.835 121 A HN 0.514 nan 8.150 nan 0.000 0.450 122 R N -1.105 119.419 120.500 0.041 0.000 2.119 122 R HA -0.213 4.120 4.340 -0.011 0.000 0.246 122 R C 2.135 178.435 176.300 0.000 0.000 1.146 122 R CA 1.934 58.046 56.100 0.020 0.000 0.962 122 R CB -0.577 29.733 30.300 0.016 0.000 0.863 122 R HN 0.506 nan 8.270 nan 0.000 0.442 123 L N 0.956 122.172 121.223 -0.012 0.000 1.989 123 L HA -0.163 4.170 4.340 -0.011 0.000 0.211 123 L C 2.124 178.974 176.870 -0.033 0.000 1.071 123 L CA 1.724 56.544 54.840 -0.034 0.000 0.749 123 L CB -0.433 41.600 42.059 -0.043 0.000 0.890 123 L HN 0.187 nan 8.230 nan 0.000 0.431 124 I N -0.431 120.132 120.570 -0.013 0.000 2.286 124 I HA -0.270 3.893 4.170 -0.011 0.000 0.248 124 I C 2.462 178.582 176.117 0.006 0.000 1.115 124 I CA 1.482 62.782 61.300 0.000 0.000 1.392 124 I CB -0.229 37.793 38.000 0.037 0.000 1.065 124 I HN 0.421 nan 8.210 nan 0.000 0.418 125 E N 0.951 121.160 120.200 0.015 0.000 2.150 125 E HA -0.231 4.113 4.350 -0.011 0.000 0.193 125 E C 1.969 178.568 176.600 -0.002 0.000 0.985 125 E CA 1.581 57.988 56.400 0.012 0.000 0.814 125 E CB -0.006 29.706 29.700 0.020 0.000 0.752 125 E HN 0.530 nan 8.360 nan 0.000 0.466 126 Q N -1.239 118.553 119.800 -0.013 0.000 2.396 126 Q HA 0.345 4.678 4.340 -0.011 0.000 0.220 126 Q C 1.684 177.664 176.000 -0.033 0.000 0.900 126 Q CA 0.641 56.431 55.803 -0.022 0.000 0.925 126 Q CB 0.599 29.320 28.738 -0.029 0.000 1.065 126 Q HN 0.319 nan 8.270 nan 0.000 0.535 127 A N 0.518 123.312 122.820 -0.045 0.000 2.140 127 A HA 0.221 4.534 4.320 -0.011 0.000 0.209 127 A C 2.076 179.633 177.584 -0.045 0.000 1.181 127 A CA 0.762 52.762 52.037 -0.061 0.000 0.824 127 A CB -0.447 18.487 19.000 -0.110 0.000 0.879 127 A HN 0.359 nan 8.150 nan 0.000 0.480 128 G N 0.884 109.665 108.800 -0.032 0.000 2.476 128 G HA2 -0.240 3.714 3.960 -0.011 0.000 0.218 128 G HA3 -0.240 3.714 3.960 -0.011 0.000 0.218 128 G C 0.868 175.764 174.900 -0.006 0.000 1.164 128 G CA 1.007 46.097 45.100 -0.018 0.000 0.768 128 G HN 0.552 nan 8.290 nan 0.000 0.560 129 N N 1.056 119.754 118.700 -0.004 0.000 2.546 129 N HA 0.424 5.157 4.740 -0.011 0.000 0.286 129 N C -0.422 175.090 175.510 0.003 0.000 1.259 129 N CA 0.181 53.232 53.050 0.002 0.000 0.939 129 N CB 1.255 39.743 38.487 0.003 0.000 1.243 129 N HN 0.293 nan 8.380 nan 0.000 0.511 130 A N -0.065 122.757 122.820 0.004 0.000 2.332 130 A HA 0.688 5.002 4.320 -0.011 0.000 0.300 130 A C 1.054 178.654 177.584 0.027 0.000 1.153 130 A CA -0.582 51.460 52.037 0.008 0.000 0.764 130 A CB 1.110 20.109 19.000 -0.002 0.000 1.174 130 A HN 0.191 nan 8.150 nan 0.000 0.467 131 A N 2.105 124.944 122.820 0.031 0.000 1.903 131 A HA -0.203 4.111 4.320 -0.011 0.000 0.219 131 A C 1.874 179.506 177.584 0.079 0.000 1.191 131 A CA 2.023 54.087 52.037 0.047 0.000 0.638 131 A CB -0.520 18.500 19.000 0.033 0.000 0.823 131 A HN 0.932 nan 8.150 nan 0.000 0.451 132 E N -0.347 119.899 120.200 0.076 0.000 2.219 132 E HA 0.140 4.483 4.350 -0.011 0.000 0.198 132 E C 1.153 177.898 176.600 0.242 0.000 0.998 132 E CA 0.966 57.433 56.400 0.112 0.000 0.818 132 E CB -0.907 28.835 29.700 0.069 0.000 0.741 132 E HN 1.374 nan 8.360 nan 0.000 0.477 133 G N -0.221 108.680 108.800 0.169 0.000 2.610 133 G HA2 0.214 4.168 3.960 -0.011 0.000 0.304 133 G HA3 0.214 4.168 3.960 -0.011 0.000 0.304 133 G C -0.118 174.736 174.900 -0.076 0.000 1.309 133 G CA -0.125 45.029 45.100 0.089 0.000 0.906 133 G HN 0.870 nan 8.290 nan 0.000 0.521 134 G N -2.493 106.109 108.800 -0.331 0.000 2.579 134 G HA2 0.932 4.886 3.960 -0.011 0.000 0.292 134 G HA3 0.932 4.886 3.960 -0.011 0.000 0.292 134 G C -0.729 173.979 174.900 -0.321 0.000 1.484 134 G CA 0.774 45.736 45.100 -0.231 0.000 0.813 134 G HN 2.454 nan 8.290 nan 0.000 0.515 135 I N 0.606 121.059 120.570 -0.195 0.000 2.769 135 I HA 0.845 5.008 4.170 -0.011 0.000 0.298 135 I C -0.269 175.793 176.117 -0.092 0.000 1.128 135 I CA -1.293 59.918 61.300 -0.148 0.000 1.031 135 I CB 1.529 39.478 38.000 -0.084 0.000 1.235 135 I HN 0.687 nan 8.210 nan 0.000 0.423 136 L N 4.124 125.319 121.223 -0.048 0.000 2.380 136 L HA 0.771 5.104 4.340 -0.011 0.000 0.273 136 L C 0.590 177.481 176.870 0.035 0.000 1.138 136 L CA -0.060 54.777 54.840 -0.005 0.000 0.832 136 L CB 1.125 43.195 42.059 0.019 0.000 1.124 136 L HN 1.108 nan 8.230 nan 0.000 0.454 137 A N 2.906 125.779 122.820 0.087 0.000 2.604 137 A HA 0.729 5.042 4.320 -0.011 0.000 0.295 137 A C -1.124 176.716 177.584 0.426 0.000 1.067 137 A CA -0.567 51.596 52.037 0.210 0.000 0.683 137 A CB 1.859 20.975 19.000 0.193 0.000 1.281 137 A HN 0.480 nan 8.150 nan 0.000 0.407 138 V N -0.813 119.324 119.914 0.371 0.000 2.604 138 V HA 0.869 4.982 4.120 -0.011 0.000 0.305 138 V C -2.823 173.239 176.094 -0.054 0.000 1.043 138 V CA -2.559 59.870 62.300 0.215 0.000 0.888 138 V CB 1.670 33.530 31.823 0.061 0.000 0.995 138 V HN 0.740 nan 8.190 nan 0.000 0.429 139 P HA 0.090 nan 4.420 nan 0.000 0.268 139 P C -0.025 176.986 177.300 -0.482 0.000 1.205 139 P CA 0.178 62.599 63.100 -1.131 0.000 0.771 139 P CB 0.976 31.947 31.700 -1.214 0.000 0.858 140 V N 3.444 123.135 119.914 -0.372 0.000 2.450 140 V HA 0.050 4.164 4.120 -0.011 0.000 0.281 140 V C 1.723 177.708 176.094 -0.182 0.000 1.019 140 V CA 0.934 63.120 62.300 -0.189 0.000 1.062 140 V CB -0.105 31.649 31.823 -0.115 0.000 0.979 140 V HN 0.737 nan 8.190 nan 0.000 0.477 141 A N 4.520 127.259 122.820 -0.135 0.000 1.844 141 A HA 0.062 4.376 4.320 -0.011 0.000 0.212 141 A C 0.924 178.459 177.584 -0.080 0.000 1.221 141 A CA 0.358 52.328 52.037 -0.112 0.000 0.607 141 A CB -0.230 18.716 19.000 -0.090 0.000 0.878 141 A HN 0.726 nan 8.150 nan 0.000 0.451 142 D N 1.177 121.540 120.400 -0.063 0.000 2.423 142 D HA 0.267 4.901 4.640 -0.011 0.000 0.238 142 D C 0.058 176.333 176.300 -0.040 0.000 1.142 142 D CA 0.468 54.440 54.000 -0.046 0.000 0.884 142 D CB 0.328 41.106 40.800 -0.037 0.000 1.199 142 D HN 0.161 nan 8.370 nan 0.000 0.438 143 T N 1.720 116.255 114.554 -0.032 0.000 2.940 143 T HA 0.110 4.453 4.350 -0.011 0.000 0.309 143 T C 0.503 175.190 174.700 -0.022 0.000 1.056 143 T CA -0.143 61.942 62.100 -0.026 0.000 1.137 143 T CB 0.326 69.182 68.868 -0.020 0.000 0.976 143 T HN 0.082 nan 8.240 nan 0.000 0.547 144 L N 3.646 124.858 121.223 -0.018 0.000 2.309 144 L HA 0.489 4.823 4.340 -0.011 0.000 0.282 144 L C 0.051 176.915 176.870 -0.009 0.000 1.036 144 L CA -0.778 54.054 54.840 -0.013 0.000 0.806 144 L CB 1.196 43.248 42.059 -0.011 0.000 1.220 144 L HN 0.451 nan 8.230 nan 0.000 0.429 145 K N 2.979 123.375 120.400 -0.007 0.000 2.397 145 K HA 0.472 4.785 4.320 -0.011 0.000 0.253 145 K C -0.286 176.312 176.600 -0.003 0.000 0.932 145 K CA -0.640 55.644 56.287 -0.006 0.000 0.795 145 K CB 1.888 34.385 32.500 -0.006 0.000 1.159 145 K HN 0.620 nan 8.250 nan 0.000 0.424 146 R N 1.278 121.776 120.500 -0.002 0.000 2.210 146 R HA 0.587 4.921 4.340 -0.011 0.000 0.338 146 R C 0.305 176.604 176.300 -0.001 0.000 1.062 146 R CA -0.086 56.013 56.100 -0.001 0.000 0.902 146 R CB -0.053 30.247 30.300 0.000 0.000 1.050 146 R HN 0.767 nan 8.270 nan 0.000 0.461 147 A N 1.191 124.011 122.820 -0.001 0.000 2.313 147 A HA 0.487 4.801 4.320 -0.011 0.000 0.261 147 A C 0.770 178.353 177.584 -0.001 0.000 1.090 147 A CA 0.276 52.312 52.037 -0.001 0.000 0.807 147 A CB 0.673 19.672 19.000 -0.001 0.000 1.055 147 A HN 0.898 nan 8.150 nan 0.000 0.492 148 E N -1.102 119.098 120.200 -0.001 0.000 2.564 148 E HA 0.199 4.542 4.350 -0.011 0.000 0.203 148 E C 0.506 177.106 176.600 -0.000 0.000 0.867 148 E CA 0.720 57.120 56.400 -0.000 0.000 1.250 148 E CB 1.046 30.746 29.700 -0.000 0.000 1.215 148 E HN 0.539 nan 8.360 nan 0.000 0.566 149 S N -1.435 114.265 115.700 -0.001 0.000 2.885 149 S HA 0.420 4.884 4.470 -0.011 0.000 0.238 149 S C 0.206 174.806 174.600 -0.001 0.000 0.766 149 S CA 0.430 58.630 58.200 -0.000 0.000 1.089 149 S CB 0.344 63.543 63.200 -0.000 0.000 1.396 149 S HN 0.495 nan 8.310 nan 0.000 0.509 150 G N 1.156 109.955 108.800 -0.001 0.000 2.255 150 G HA2 -0.128 3.825 3.960 -0.011 0.000 0.196 150 G HA3 -0.128 3.825 3.960 -0.011 0.000 0.196 150 G C -0.233 174.666 174.900 -0.002 0.000 0.998 150 G CA -0.290 44.809 45.100 -0.002 0.000 0.656 150 G HN 0.517 nan 8.290 nan 0.000 0.490 151 Q N -0.173 119.626 119.800 -0.002 0.000 2.348 151 Q HA 0.640 4.974 4.340 -0.011 0.000 0.271 151 Q C -0.106 175.892 176.000 -0.002 0.000 1.067 151 Q CA -1.022 54.779 55.803 -0.002 0.000 0.839 151 Q CB 2.228 30.965 28.738 -0.002 0.000 1.354 151 Q HN 0.336 nan 8.270 nan 0.000 0.447 152 I N 1.994 122.562 120.570 -0.003 0.000 2.494 152 I HA -0.077 4.086 4.170 -0.011 0.000 0.289 152 I C 1.023 177.138 176.117 -0.002 0.000 1.106 152 I CA 0.368 61.666 61.300 -0.003 0.000 1.369 152 I CB 0.500 38.498 38.000 -0.004 0.000 1.410 152 I HN 0.717 nan 8.210 nan 0.000 0.523 153 S N 4.412 120.111 115.700 -0.002 0.000 2.503 153 S HA 0.525 4.988 4.470 -0.011 0.000 0.215 153 S C 0.536 175.135 174.600 -0.001 0.000 1.003 153 S CA 0.021 58.220 58.200 -0.001 0.000 0.910 153 S CB 0.496 63.695 63.200 -0.001 0.000 0.790 153 S HN 0.786 nan 8.310 nan 0.000 0.514 154 A N 0.412 123.231 122.820 -0.002 0.000 2.550 154 A HA 0.585 4.898 4.320 -0.011 0.000 0.295 154 A C -0.730 176.853 177.584 -0.002 0.000 1.001 154 A CA -0.384 51.652 52.037 -0.002 0.000 0.660 154 A CB 0.323 19.323 19.000 -0.001 0.000 1.308 154 A HN 0.129 nan 8.150 nan 0.000 0.426 155 T N 0.778 115.330 114.554 -0.003 0.000 2.767 155 T HA 0.598 4.941 4.350 -0.011 0.000 0.284 155 T C -0.219 174.480 174.700 -0.003 0.000 0.973 155 T CA 0.217 62.315 62.100 -0.004 0.000 0.996 155 T CB 0.221 69.085 68.868 -0.005 0.000 0.927 155 T HN 2.022 nan 8.240 nan 0.000 0.456 156 V N 2.979 122.891 119.914 -0.003 0.000 2.472 156 V HA 0.562 4.675 4.120 -0.011 0.000 0.290 156 V C 0.068 176.161 176.094 -0.003 0.000 1.037 156 V CA -1.071 61.228 62.300 -0.001 0.000 0.908 156 V CB 1.525 33.349 31.823 0.002 0.000 0.985 156 V HN 0.837 nan 8.190 nan 0.000 0.454 157 D N 3.785 124.185 120.400 -0.000 0.000 2.434 157 D HA 0.093 4.727 4.640 -0.011 0.000 0.252 157 D C 1.378 177.676 176.300 -0.003 0.000 1.185 157 D CA 0.169 54.168 54.000 -0.002 0.000 0.886 157 D CB 1.022 41.823 40.800 0.002 0.000 1.148 157 D HN 0.832 nan 8.370 nan 0.000 0.483 158 R N 1.839 122.331 120.500 -0.013 0.000 2.310 158 R HA 0.092 4.425 4.340 -0.011 0.000 0.202 158 R C 0.628 176.914 176.300 -0.023 0.000 0.933 158 R CA -0.445 55.642 56.100 -0.022 0.000 1.054 158 R CB -0.012 30.263 30.300 -0.041 0.000 0.985 158 R HN 0.171 nan 8.270 nan 0.000 0.489 159 S N 1.305 116.999 115.700 -0.010 0.000 2.885 159 S HA 0.126 4.589 4.470 -0.011 0.000 0.334 159 S C 1.049 175.662 174.600 0.022 0.000 1.224 159 S CA 1.077 59.276 58.200 -0.001 0.000 1.080 159 S CB -0.141 63.064 63.200 0.008 0.000 0.801 159 S HN 0.755 nan 8.310 nan 0.000 0.510 160 G N 4.190 113.004 108.800 0.023 0.000 2.305 160 G HA2 -0.224 3.730 3.960 -0.011 0.000 0.287 160 G HA3 -0.224 3.730 3.960 -0.011 0.000 0.287 160 G C -0.080 174.916 174.900 0.160 0.000 1.036 160 G CA 0.357 45.516 45.100 0.099 0.000 0.887 160 G HN 0.658 nan 8.290 nan 0.000 0.505 161 L N -1.490 119.763 121.223 0.051 0.000 2.325 161 L HA 0.787 5.120 4.340 -0.011 0.000 0.278 161 L C -0.054 176.817 176.870 0.002 0.000 1.023 161 L CA -1.045 53.856 54.840 0.103 0.000 0.811 161 L CB 1.273 43.355 42.059 0.038 0.000 1.249 161 L HN 0.187 nan 8.230 nan 0.000 0.431 162 W N 0.846 122.149 121.300 0.005 0.000 2.844 162 W HA 0.449 5.102 4.660 -0.012 0.000 0.340 162 W C -0.634 175.887 176.519 0.003 0.000 1.093 162 W CA -0.440 56.907 57.345 0.004 0.000 1.212 162 W CB 1.444 30.907 29.460 0.006 0.000 1.422 162 W HN 0.304 nan 8.180 nan 0.000 0.515 163 Q N 2.183 122.107 119.800 0.207 0.000 2.296 163 Q HA 0.605 4.938 4.340 -0.011 0.000 0.257 163 Q C 0.023 176.111 176.000 0.146 0.000 0.942 163 Q CA -0.596 55.283 55.803 0.126 0.000 0.939 163 Q CB 1.459 30.234 28.738 0.061 0.000 1.198 163 Q HN 0.494 nan 8.270 nan 0.000 0.429 164 A N 3.580 126.465 122.820 0.108 0.000 2.401 164 A HA 0.253 4.566 4.320 -0.011 0.000 0.259 164 A C -0.184 177.429 177.584 0.050 0.000 1.103 164 A CA -0.084 52.001 52.037 0.080 0.000 0.789 164 A CB 0.502 19.539 19.000 0.062 0.000 1.035 164 A HN 0.761 nan 8.150 nan 0.000 0.491 165 Q N -0.264 119.559 119.800 0.039 0.000 2.572 165 Q HA 0.655 4.988 4.340 -0.011 0.000 0.284 165 Q C -0.176 175.819 176.000 -0.007 0.000 1.091 165 Q CA -0.781 55.030 55.803 0.013 0.000 0.840 165 Q CB 1.832 30.587 28.738 0.029 0.000 1.433 165 Q HN 0.850 nan 8.270 nan 0.000 0.471 166 T N -1.939 112.592 114.554 -0.039 0.000 2.950 166 T HA 0.666 5.009 4.350 -0.011 0.000 0.288 166 T C -2.644 172.130 174.700 0.124 0.000 1.035 166 T CA -2.189 59.897 62.100 -0.024 0.000 1.028 166 T CB 1.564 70.338 68.868 -0.157 0.000 1.109 166 T HN 0.245 nan 8.240 nan 0.000 0.514 167 P HA 0.290 nan 4.420 nan 0.000 0.278 167 P C -1.122 176.174 177.300 -0.005 0.000 1.258 167 P CA -0.629 62.563 63.100 0.154 0.000 0.811 167 P CB 0.538 32.370 31.700 0.221 0.000 1.063 168 Q N 1.057 120.823 119.800 -0.056 0.000 2.368 168 Q HA 0.444 4.778 4.340 -0.011 0.000 0.263 168 Q C -0.650 175.146 176.000 -0.340 0.000 1.009 168 Q CA -0.672 55.011 55.803 -0.200 0.000 0.818 168 Q CB 1.718 30.419 28.738 -0.061 0.000 1.239 168 Q HN 0.455 nan 8.270 nan 0.000 0.464 169 L N 4.124 125.034 121.223 -0.521 0.000 2.257 169 L HA 0.548 4.881 4.340 -0.011 0.000 0.290 169 L C -1.571 174.890 176.870 -0.682 0.000 1.044 169 L CA -0.248 54.328 54.840 -0.440 0.000 0.810 169 L CB 0.270 42.169 42.059 -0.266 0.000 1.193 169 L HN 0.522 nan 8.230 nan 0.000 0.425 170 F N 1.720 121.663 119.950 -0.012 0.000 2.626 170 F HA 0.382 4.903 4.527 -0.010 0.000 0.311 170 F C -0.212 175.586 175.800 -0.003 0.000 1.088 170 F CA -0.922 57.074 58.000 -0.007 0.000 0.949 170 F CB 1.828 40.827 39.000 -0.003 0.000 1.322 170 F HN 0.356 nan 8.300 nan 0.000 0.461 171 Q N 1.012 120.947 119.800 0.225 0.000 2.337 171 Q HA 0.242 4.576 4.340 -0.011 0.000 0.270 171 Q C 0.884 176.953 176.000 0.116 0.000 1.002 171 Q CA 0.217 56.092 55.803 0.121 0.000 0.888 171 Q CB 1.413 30.203 28.738 0.087 0.000 1.222 171 Q HN 0.865 nan 8.270 nan 0.000 0.400 172 A N 3.514 126.383 122.820 0.083 0.000 1.927 172 A HA -0.231 4.082 4.320 -0.011 0.000 0.220 172 A C 1.907 179.543 177.584 0.086 0.000 1.185 172 A CA 2.162 54.247 52.037 0.079 0.000 0.639 172 A CB -1.139 17.890 19.000 0.049 0.000 0.820 172 A HN 0.970 nan 8.150 nan 0.000 0.451 173 G N -0.462 108.376 108.800 0.063 0.000 2.414 173 G HA2 -0.098 3.855 3.960 -0.011 0.000 0.215 173 G HA3 -0.098 3.855 3.960 -0.011 0.000 0.215 173 G C 1.483 176.431 174.900 0.081 0.000 1.188 173 G CA 1.134 46.274 45.100 0.067 0.000 0.783 173 G HN 0.524 nan 8.290 nan 0.000 0.537 174 L N 0.308 121.561 121.223 0.050 0.000 1.990 174 L HA -0.041 4.292 4.340 -0.011 0.000 0.213 174 L C 2.568 179.422 176.870 -0.027 0.000 1.072 174 L CA 1.810 56.654 54.840 0.006 0.000 0.755 174 L CB -0.759 41.300 42.059 0.001 0.000 0.889 174 L HN 0.188 nan 8.230 nan 0.000 0.432 175 L N -0.870 120.357 121.223 0.007 0.000 2.079 175 L HA -0.261 4.072 4.340 -0.011 0.000 0.210 175 L C 2.552 179.436 176.870 0.023 0.000 1.081 175 L CA 2.275 57.111 54.840 -0.007 0.000 0.752 175 L CB -0.877 41.240 42.059 0.098 0.000 0.896 175 L HN 0.608 nan 8.230 nan 0.000 0.433 176 H N -1.038 118.024 119.070 -0.012 0.000 2.428 176 H HA -0.097 4.452 4.556 -0.011 0.000 0.296 176 H C 2.470 177.786 175.328 -0.020 0.000 1.062 176 H CA 1.775 57.819 56.048 -0.006 0.000 1.350 176 H CB 0.100 29.866 29.762 0.007 0.000 1.403 176 H HN 0.281 nan 8.280 nan 0.000 0.533 177 R N 0.027 120.528 120.500 0.001 0.000 2.062 177 R HA -0.092 4.241 4.340 -0.011 0.000 0.231 177 R C 2.408 178.643 176.300 -0.109 0.000 1.136 177 R CA 1.184 57.252 56.100 -0.054 0.000 0.948 177 R CB -0.492 29.801 30.300 -0.012 0.000 0.845 177 R HN 0.366 nan 8.270 nan 0.000 0.430 178 A N 1.600 124.354 122.820 -0.110 0.000 1.870 178 A HA -0.223 4.091 4.320 -0.011 0.000 0.219 178 A C 2.162 179.672 177.584 -0.123 0.000 1.224 178 A CA 2.014 53.971 52.037 -0.133 0.000 0.650 178 A CB -1.001 17.885 19.000 -0.190 0.000 0.836 178 A HN 0.416 nan 8.150 nan 0.000 0.454 179 L N -0.786 120.361 121.223 -0.126 0.000 2.551 179 L HA 0.011 4.345 4.340 -0.011 0.000 0.228 179 L C 2.340 179.130 176.870 -0.133 0.000 1.153 179 L CA 0.439 55.213 54.840 -0.110 0.000 0.851 179 L CB -0.494 41.514 42.059 -0.084 0.000 0.959 179 L HN 0.423 nan 8.230 nan 0.000 0.451 180 A N 0.405 123.117 122.820 -0.179 0.000 2.250 180 A HA 0.450 4.764 4.320 -0.011 0.000 0.208 180 A C 1.177 178.701 177.584 -0.100 0.000 1.254 180 A CA 0.648 52.582 52.037 -0.173 0.000 0.858 180 A CB -0.607 18.262 19.000 -0.219 0.000 0.820 180 A HN 0.511 nan 8.150 nan 0.000 0.484 188 T N -3.402 111.157 114.554 0.007 0.000 3.098 188 T HA 0.340 4.683 4.350 -0.011 0.000 0.246 188 T C 0.516 175.227 174.700 0.017 0.000 0.983 188 T CA 0.976 63.082 62.100 0.011 0.000 1.094 188 T CB 0.147 69.022 68.868 0.013 0.000 1.035 188 T HN 0.500 nan 8.240 nan 0.000 0.456 189 D N 0.615 121.030 120.400 0.026 0.000 2.525 189 D HA 0.428 5.062 4.640 -0.011 0.000 0.249 189 D C 0.645 176.978 176.300 0.056 0.000 1.072 189 D CA -0.719 53.307 54.000 0.042 0.000 1.067 189 D CB 1.083 41.914 40.800 0.052 0.000 1.282 189 D HN -0.085 nan 8.370 nan 0.000 0.587 190 E N -0.050 120.213 120.200 0.104 0.000 2.072 190 E HA -0.004 4.339 4.350 -0.011 0.000 0.191 190 E C 1.966 178.644 176.600 0.130 0.000 0.985 190 E CA 1.974 58.457 56.400 0.138 0.000 0.801 190 E CB -0.647 29.217 29.700 0.273 0.000 0.750 190 E HN 0.558 nan 8.360 nan 0.000 0.452 191 A N 0.846 123.831 122.820 0.275 0.000 1.940 191 A HA -0.262 4.052 4.320 -0.011 0.000 0.219 191 A C 2.327 179.935 177.584 0.040 0.000 1.176 191 A CA 2.314 54.499 52.037 0.247 0.000 0.631 191 A CB -1.019 18.145 19.000 0.272 0.000 0.814 191 A HN 0.362 nan 8.150 nan 0.000 0.446 192 S N 0.167 115.885 115.700 0.030 0.000 2.382 192 S HA -0.011 4.453 4.470 -0.011 0.000 0.228 192 S C 2.068 176.641 174.600 -0.044 0.000 1.027 192 S CA 1.487 59.685 58.200 -0.002 0.000 0.991 192 S CB -0.675 62.529 63.200 0.007 0.000 0.823 192 S HN 0.966 nan 8.310 nan 0.000 0.469 193 A N 1.236 124.014 122.820 -0.070 0.000 1.898 193 A HA 0.097 4.410 4.320 -0.011 0.000 0.216 193 A C 2.424 179.911 177.584 -0.162 0.000 1.181 193 A CA 1.609 53.583 52.037 -0.105 0.000 0.620 193 A CB -1.071 17.863 19.000 -0.110 0.000 0.819 193 A HN 0.487 nan 8.150 nan 0.000 0.442 194 V N 0.191 119.945 119.914 -0.266 0.000 2.667 194 V HA -0.208 3.905 4.120 -0.011 0.000 0.252 194 V C 2.240 178.227 176.094 -0.177 0.000 1.065 194 V CA 2.116 64.213 62.300 -0.339 0.000 1.083 194 V CB -0.743 30.624 31.823 -0.760 0.000 0.692 194 V HN 0.666 nan 8.190 nan 0.000 0.468 195 E N -0.267 119.869 120.200 -0.107 0.000 2.208 195 E HA -0.154 4.189 4.350 -0.011 0.000 0.193 195 E C 2.100 178.671 176.600 -0.048 0.000 0.988 195 E CA 0.635 57.004 56.400 -0.052 0.000 0.828 195 E CB -0.088 29.599 29.700 -0.021 0.000 0.763 195 E HN 0.511 nan 8.360 nan 0.000 0.478 196 K N 0.162 120.527 120.400 -0.059 0.000 2.365 196 K HA -0.065 4.249 4.320 -0.011 0.000 0.199 196 K C 1.365 177.934 176.600 -0.051 0.000 1.045 196 K CA 0.383 56.641 56.287 -0.048 0.000 0.962 196 K CB 0.184 32.653 32.500 -0.051 0.000 0.759 196 K HN 0.042 nan 8.250 nan 0.000 0.469 197 L N -0.821 120.362 121.223 -0.066 0.000 2.270 197 L HA 0.073 4.406 4.340 -0.011 0.000 0.210 197 L C 1.431 178.276 176.870 -0.043 0.000 1.104 197 L CA 1.470 56.274 54.840 -0.059 0.000 0.804 197 L CB -0.039 41.974 42.059 -0.078 0.000 0.937 197 L HN 0.415 nan 8.230 nan 0.000 0.450 198 G N -1.707 107.069 108.800 -0.040 0.000 2.183 198 G HA2 -0.165 3.788 3.960 -0.011 0.000 0.168 198 G HA3 -0.165 3.788 3.960 -0.011 0.000 0.168 198 G C -0.024 174.862 174.900 -0.023 0.000 1.008 198 G CA -0.081 45.004 45.100 -0.026 0.000 0.677 198 G HN 0.036 nan 8.290 nan 0.000 0.498 199 V N 1.895 121.788 119.914 -0.035 0.000 2.370 199 V HA 0.482 4.595 4.120 -0.011 0.000 0.279 199 V C 0.667 176.756 176.094 -0.010 0.000 1.029 199 V CA -0.585 61.701 62.300 -0.024 0.000 0.870 199 V CB 1.256 33.056 31.823 -0.039 0.000 0.984 199 V HN 0.310 nan 8.190 nan 0.000 0.451 200 R N 5.893 126.399 120.500 0.009 0.000 2.287 200 R HA 0.343 4.676 4.340 -0.011 0.000 0.327 200 R C -2.491 173.835 176.300 0.044 0.000 1.109 200 R CA -1.594 54.516 56.100 0.017 0.000 1.013 200 R CB 0.750 31.051 30.300 0.003 0.000 1.126 200 R HN 0.479 nan 8.270 nan 0.000 0.503 201 P HA 0.007 nan 4.420 nan 0.000 0.270 201 P C 0.128 177.441 177.300 0.023 0.000 1.223 201 P CA -0.140 63.049 63.100 0.149 0.000 0.785 201 P CB 0.666 32.569 31.700 0.338 0.000 0.923 202 L N 1.006 122.214 121.223 -0.026 0.000 2.475 202 L HA 0.284 4.617 4.340 -0.011 0.000 0.253 202 L C 0.539 177.313 176.870 -0.160 0.000 1.198 202 L CA -0.427 54.356 54.840 -0.095 0.000 0.814 202 L CB -0.204 41.799 42.059 -0.093 0.000 1.134 202 L HN 0.218 nan 8.230 nan 0.000 0.478 203 L N 2.295 123.361 121.223 -0.262 0.000 2.316 203 L HA 0.437 4.770 4.340 -0.011 0.000 0.280 203 L C -0.746 175.902 176.870 -0.370 0.000 1.006 203 L CA -0.370 54.226 54.840 -0.407 0.000 0.836 203 L CB 1.595 43.184 42.059 -0.784 0.000 1.221 203 L HN 0.374 nan 8.230 nan 0.000 0.418 204 I N 2.607 123.042 120.570 -0.225 0.000 2.412 204 I HA 0.218 4.382 4.170 -0.011 0.000 0.296 204 I C 0.287 176.374 176.117 -0.049 0.000 0.987 204 I CA -0.623 60.600 61.300 -0.129 0.000 1.180 204 I CB 1.466 39.417 38.000 -0.081 0.000 1.340 204 I HN 0.459 nan 8.210 nan 0.000 0.455 205 Q N 3.929 123.742 119.800 0.022 0.000 2.320 205 Q HA 0.138 4.472 4.340 -0.011 0.000 0.311 205 Q C 0.479 176.540 176.000 0.101 0.000 1.083 205 Q CA 0.821 56.712 55.803 0.145 0.000 1.001 205 Q CB 0.519 29.340 28.738 0.138 0.000 1.074 205 Q HN 0.832 nan 8.270 nan 0.000 0.379 206 G N 3.076 111.955 108.800 0.132 0.000 3.152 206 G HA2 0.213 4.166 3.960 -0.011 0.000 0.157 206 G HA3 0.213 4.166 3.960 -0.011 0.000 0.157 206 G C -0.699 174.240 174.900 0.066 0.000 1.786 206 G CA 0.152 45.302 45.100 0.083 0.000 1.055 206 G HN 0.716 nan 8.290 nan 0.000 0.528 207 D N -2.651 117.781 120.400 0.053 0.000 2.706 207 D HA 0.410 5.043 4.640 -0.011 0.000 0.225 207 D C 0.915 177.229 176.300 0.023 0.000 1.241 207 D CA 0.048 54.069 54.000 0.034 0.000 0.784 207 D CB 1.921 42.735 40.800 0.022 0.000 1.521 207 D HN 0.334 nan 8.370 nan 0.000 0.461 208 A N 2.778 125.606 122.820 0.013 0.000 1.933 208 A HA -0.146 4.167 4.320 -0.011 0.000 0.218 208 A C 1.718 179.301 177.584 -0.001 0.000 1.175 208 A CA 1.344 53.383 52.037 0.003 0.000 0.628 208 A CB -0.125 18.872 19.000 -0.004 0.000 0.814 208 A HN 0.553 nan 8.150 nan 0.000 0.444 209 R N -0.205 120.294 120.500 -0.002 0.000 2.276 209 R HA 0.004 4.338 4.340 -0.011 0.000 0.203 209 R C 0.624 176.919 176.300 -0.007 0.000 1.017 209 R CA 0.748 56.843 56.100 -0.009 0.000 1.010 209 R CB -0.447 29.846 30.300 -0.013 0.000 0.900 209 R HN 0.532 nan 8.270 nan 0.000 0.469 210 N N 1.260 119.963 118.700 0.003 0.000 3.298 210 N HA 0.082 4.815 4.740 -0.011 0.000 0.292 210 N C -1.017 174.496 175.510 0.006 0.000 1.271 210 N CA -0.464 52.594 53.050 0.013 0.000 1.184 210 N CB 0.046 38.550 38.487 0.029 0.000 1.452 210 N HN 0.072 nan 8.380 nan 0.000 0.534 211 L N -1.257 119.963 121.223 -0.005 0.000 2.344 211 L HA 0.653 4.987 4.340 -0.011 0.000 0.272 211 L C 0.121 176.980 176.870 -0.019 0.000 1.035 211 L CA -0.840 53.993 54.840 -0.012 0.000 0.807 211 L CB 1.027 43.077 42.059 -0.014 0.000 1.237 211 L HN -0.014 nan 8.230 nan 0.000 0.442 212 K N 1.897 122.283 120.400 -0.024 0.000 2.201 212 K HA 0.414 4.727 4.320 -0.011 0.000 0.278 212 K C -0.686 175.901 176.600 -0.021 0.000 1.027 212 K CA -0.778 55.491 56.287 -0.030 0.000 0.909 212 K CB 1.160 33.639 32.500 -0.035 0.000 1.062 212 K HN 0.779 nan 8.250 nan 0.000 0.465 213 L N 5.923 127.135 121.223 -0.019 0.000 2.404 213 L HA 0.224 4.557 4.340 -0.011 0.000 0.277 213 L C 0.605 177.469 176.870 -0.011 0.000 1.184 213 L CA 1.029 55.860 54.840 -0.015 0.000 1.013 213 L CB 0.016 42.066 42.059 -0.015 0.000 1.318 213 L HN 0.975 nan 8.230 nan 0.000 0.435 214 T N 1.574 116.121 114.554 -0.011 0.000 3.053 214 T HA 0.184 4.527 4.350 -0.011 0.000 0.236 214 T C 0.930 175.627 174.700 -0.006 0.000 0.996 214 T CA 0.466 62.562 62.100 -0.007 0.000 1.185 214 T CB -0.043 68.820 68.868 -0.007 0.000 0.892 214 T HN 0.466 nan 8.240 nan 0.000 0.432 215 Q N 0.389 120.185 119.800 -0.007 0.000 2.193 215 Q HA 0.407 4.740 4.340 -0.011 0.000 0.246 215 Q C -1.878 174.118 176.000 -0.008 0.000 0.959 215 Q CA -2.156 53.643 55.803 -0.006 0.000 0.904 215 Q CB 1.810 30.544 28.738 -0.006 0.000 1.238 215 Q HN 0.016 nan 8.270 nan 0.000 0.469 216 P HA -0.204 nan 4.420 nan 0.000 0.216 216 P C 0.899 178.193 177.300 -0.010 0.000 1.150 216 P CA 1.947 65.043 63.100 -0.008 0.000 0.837 216 P CB 0.224 31.920 31.700 -0.006 0.000 0.786 217 Q N 0.276 120.071 119.800 -0.009 0.000 2.234 217 Q HA -0.227 4.106 4.340 -0.011 0.000 0.206 217 Q C 1.802 177.795 176.000 -0.013 0.000 0.980 217 Q CA 1.899 57.696 55.803 -0.010 0.000 0.869 217 Q CB -1.665 27.067 28.738 -0.009 0.000 0.912 217 Q HN 0.349 nan 8.270 nan 0.000 0.436 218 D N -0.495 119.897 120.400 -0.014 0.000 2.194 218 D HA 0.077 4.711 4.640 -0.011 0.000 0.204 218 D C 2.204 178.491 176.300 -0.022 0.000 0.964 218 D CA 1.124 55.113 54.000 -0.017 0.000 0.846 218 D CB -0.130 40.660 40.800 -0.016 0.000 0.962 218 D HN 0.580 nan 8.370 nan 0.000 0.490 219 A N 1.114 123.922 122.820 -0.020 0.000 1.883 219 A HA -0.244 4.070 4.320 -0.011 0.000 0.217 219 A C 2.640 180.208 177.584 -0.027 0.000 1.186 219 A CA 2.444 54.467 52.037 -0.024 0.000 0.624 219 A CB -1.735 17.253 19.000 -0.019 0.000 0.822 219 A HN 0.419 nan 8.150 nan 0.000 0.444 220 Y N -0.198 120.090 120.300 -0.021 0.000 2.040 220 Y HA -0.242 4.301 4.550 -0.011 0.000 0.275 220 Y C 2.500 178.385 175.900 -0.025 0.000 1.171 220 Y CA 2.204 60.292 58.100 -0.021 0.000 1.123 220 Y CB -1.225 37.225 38.460 -0.016 0.000 0.963 220 Y HN 0.386 nan 8.280 nan 0.000 0.493 221 I N 0.751 121.306 120.570 -0.024 0.000 2.264 221 I HA -0.246 3.917 4.170 -0.011 0.000 0.248 221 I C 2.848 178.943 176.117 -0.036 0.000 1.111 221 I CA 1.532 62.816 61.300 -0.026 0.000 1.382 221 I CB -0.948 37.038 38.000 -0.023 0.000 1.060 221 I HN 0.459 nan 8.210 nan 0.000 0.418 222 V N 1.528 121.416 119.914 -0.043 0.000 2.261 222 V HA -0.312 3.801 4.120 -0.011 0.000 0.246 222 V C 3.068 179.113 176.094 -0.082 0.000 1.047 222 V CA 3.613 65.874 62.300 -0.064 0.000 1.015 222 V CB -1.357 30.424 31.823 -0.070 0.000 0.642 222 V HN 0.358 nan 8.190 nan 0.000 0.446 223 R N -0.270 120.189 120.500 -0.068 0.000 2.103 223 R HA -0.012 4.321 4.340 -0.011 0.000 0.242 223 R C 2.519 178.788 176.300 -0.052 0.000 1.142 223 R CA 3.219 59.280 56.100 -0.065 0.000 0.960 223 R CB -2.021 28.256 30.300 -0.040 0.000 0.858 223 R HN 1.550 nan 8.270 nan 0.000 0.439 224 L N -0.113 121.086 121.223 -0.040 0.000 2.191 224 L HA 0.281 4.614 4.340 -0.011 0.000 0.212 224 L C 2.812 179.662 176.870 -0.034 0.000 1.103 224 L CA 2.243 57.065 54.840 -0.030 0.000 0.769 224 L CB -1.039 41.005 42.059 -0.024 0.000 0.908 224 L HN 0.520 nan 8.230 nan 0.000 0.438 225 L N -1.410 119.786 121.223 -0.046 0.000 2.068 225 L HA -0.081 4.253 4.340 -0.011 0.000 0.204 225 L C 2.684 179.521 176.870 -0.055 0.000 1.076 225 L CA 0.912 55.724 54.840 -0.047 0.000 0.753 225 L CB -0.261 41.767 42.059 -0.053 0.000 0.910 225 L HN 0.490 nan 8.230 nan 0.000 0.439 226 L N -0.826 120.343 121.223 -0.091 0.000 1.948 226 L HA -0.163 4.171 4.340 -0.011 0.000 0.212 226 L C 0.979 177.829 176.870 -0.033 0.000 1.074 226 L CA 1.021 55.798 54.840 -0.106 0.000 0.753 226 L CB -0.717 41.189 42.059 -0.255 0.000 0.888 226 L HN 0.243 nan 8.230 nan 0.000 0.432 227 D N 0.000 120.384 120.400 -0.026 0.000 6.856 227 D HA 0.000 4.633 4.640 -0.011 0.000 0.175 227 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 227 D CB 0.000 40.801 40.800 0.002 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683