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 3aoh_1_G DATA FIRST_RESID 7 DATA SEQUENCE KAPVFTVRTQ GREYGEFVLE PLERGFGVTL GNPLRRILLS SIPGTAVTSV DATA SEQUENCE YIEDVLHEFS TIPGVKEDVV EIILNLKELV VRFLNPSLQT VTLLLKAEGP DATA SEQUENCE KEVKARDFLP VADVEIMNPD LHIATLEEGG RLNMEVRVDR GVGYVPAEKH DATA SEQUENCE GIKDRINAIP VDAVFSPVRR VAFQVEDTRL GQRTDLDKLT LRIWTDGSVT DATA SEQUENCE PLEALNQAVE ILREHLTYFS NPQ 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.605 176.600 0.008 0.000 0.988 7 K CA 0.000 56.294 56.287 0.011 0.000 0.838 7 K CB 0.000 32.508 32.500 0.013 0.000 1.064 8 A N 2.078 124.903 122.820 0.009 0.000 2.355 8 A HA 0.729 5.050 4.320 0.001 0.000 0.317 8 A C -2.556 175.038 177.584 0.016 0.000 1.094 8 A CA -1.450 50.589 52.037 0.004 0.000 0.764 8 A CB 0.786 19.787 19.000 0.002 0.000 1.230 8 A HN 0.199 nan 8.150 nan 0.000 0.448 9 P HA 0.090 nan 4.420 nan 0.000 0.253 9 P C -0.387 176.961 177.300 0.080 0.000 1.159 9 P CA 0.294 63.417 63.100 0.039 0.000 0.779 9 P CB 0.081 31.793 31.700 0.020 0.000 0.745 10 V N 5.514 125.474 119.914 0.078 0.000 2.403 10 V HA -0.016 4.105 4.120 0.001 0.000 0.265 10 V C 0.460 176.637 176.094 0.138 0.000 1.034 10 V CA 0.022 62.373 62.300 0.085 0.000 1.036 10 V CB -0.862 30.986 31.823 0.041 0.000 1.032 10 V HN 0.388 nan 8.190 nan 0.000 0.478 11 F N 6.554 126.511 119.950 0.011 0.000 2.499 11 F HA 0.380 4.908 4.527 0.001 0.000 0.353 11 F C 1.109 176.931 175.800 0.038 0.000 1.196 11 F CA -0.812 57.205 58.000 0.028 0.000 1.244 11 F CB 0.015 39.027 39.000 0.021 0.000 1.577 11 F HN 0.628 nan 8.300 nan 0.000 0.614 12 T N 1.434 115.808 114.554 -0.300 0.000 2.882 12 T HA 0.697 5.048 4.350 0.001 0.000 0.287 12 T C -0.369 174.040 174.700 -0.486 0.000 1.014 12 T CA -0.640 61.277 62.100 -0.306 0.000 1.049 12 T CB 1.767 70.528 68.868 -0.179 0.000 1.001 12 T HN 0.210 nan 8.240 nan 0.000 0.525 13 V N 1.511 121.204 119.914 -0.368 0.000 2.888 13 V HA 0.672 4.793 4.120 0.001 0.000 0.309 13 V C -0.352 175.512 176.094 -0.383 0.000 1.114 13 V CA -1.122 60.928 62.300 -0.417 0.000 0.940 13 V CB 2.229 33.896 31.823 -0.261 0.000 1.021 13 V HN 1.040 nan 8.190 nan 0.000 0.426 14 R N 1.627 121.797 120.500 -0.549 0.000 2.576 14 R HA 0.548 4.888 4.340 0.001 0.000 0.283 14 R C -1.109 174.843 176.300 -0.581 0.000 1.493 14 R CA -0.077 55.746 56.100 -0.462 0.000 1.170 14 R CB 1.450 31.498 30.300 -0.419 0.000 1.189 14 R HN 0.786 nan 8.270 nan 0.000 0.542 15 T N 2.648 116.958 114.554 -0.407 0.000 2.779 15 T HA 0.342 4.692 4.350 0.001 0.000 0.280 15 T C -1.137 173.436 174.700 -0.212 0.000 0.987 15 T CA -0.553 61.339 62.100 -0.346 0.000 0.966 15 T CB 1.118 69.867 68.868 -0.199 0.000 0.933 15 T HN 0.444 nan 8.240 nan 0.000 0.442 16 Q N 3.329 123.018 119.800 -0.185 0.000 2.363 16 Q HA 0.558 4.899 4.340 0.001 0.000 0.265 16 Q C 0.695 176.689 176.000 -0.009 0.000 1.032 16 Q CA -0.339 55.417 55.803 -0.078 0.000 0.746 16 Q CB 1.037 29.743 28.738 -0.055 0.000 1.237 16 Q HN 1.146 nan 8.270 nan 0.000 0.475 17 G N 2.742 111.541 108.800 -0.001 0.000 2.498 17 G HA2 -0.328 3.632 3.960 0.001 0.000 0.245 17 G HA3 -0.328 3.632 3.960 0.001 0.000 0.245 17 G C 0.105 175.022 174.900 0.028 0.000 1.204 17 G CA -0.035 45.079 45.100 0.025 0.000 0.933 17 G HN 0.559 nan 8.290 nan 0.000 0.574 18 R N 0.031 120.559 120.500 0.047 0.000 2.509 18 R HA 0.332 4.673 4.340 0.001 0.000 0.297 18 R C 1.747 178.089 176.300 0.071 0.000 0.951 18 R CA 0.517 56.648 56.100 0.051 0.000 1.103 18 R CB 0.818 31.146 30.300 0.046 0.000 1.283 18 R HN 0.497 nan 8.270 nan 0.000 0.534 19 E N -0.080 120.174 120.200 0.089 0.000 2.110 19 E HA 0.087 4.438 4.350 0.001 0.000 0.193 19 E C -0.302 176.349 176.600 0.085 0.000 0.950 19 E CA 0.526 57.002 56.400 0.127 0.000 0.840 19 E CB 0.352 30.158 29.700 0.177 0.000 0.809 19 E HN 0.142 nan 8.360 nan 0.000 0.465 20 Y N -0.398 119.818 120.300 -0.139 0.000 2.376 20 Y HA 0.544 5.095 4.550 0.001 0.000 0.325 20 Y C -0.274 175.432 175.900 -0.323 0.000 1.199 20 Y CA -0.666 57.199 58.100 -0.392 0.000 1.206 20 Y CB 1.494 39.790 38.460 -0.273 0.000 1.229 20 Y HN 0.044 nan 8.280 nan 0.000 0.480 21 G N 5.086 113.683 108.800 -0.338 0.000 2.267 21 G HA2 0.184 4.144 3.960 0.001 0.000 0.285 21 G HA3 0.184 4.144 3.960 0.001 0.000 0.285 21 G C -1.930 172.352 174.900 -1.030 0.000 1.323 21 G CA -0.678 44.039 45.100 -0.640 0.000 1.306 21 G HN 0.612 nan 8.290 nan 0.000 0.617 22 E N 1.102 120.517 120.200 -1.308 0.000 2.249 22 E HA 0.558 4.909 4.350 0.001 0.000 0.280 22 E C -1.108 174.784 176.600 -1.179 0.000 1.016 22 E CA -0.289 55.561 56.400 -0.917 0.000 0.830 22 E CB 1.820 31.121 29.700 -0.666 0.000 1.081 22 E HN 0.329 nan 8.360 nan 0.000 0.395 23 F N 1.043 120.889 119.950 -0.174 0.000 2.562 23 F HA 0.283 4.811 4.527 0.001 0.000 0.319 23 F C -0.353 175.374 175.800 -0.122 0.000 1.154 23 F CA -0.910 56.971 58.000 -0.198 0.000 0.931 23 F CB 1.388 40.338 39.000 -0.083 0.000 1.198 23 F HN 0.080 nan 8.300 nan 0.000 0.444 24 V N 4.234 124.110 119.914 -0.063 0.000 2.581 24 V HA 0.622 4.743 4.120 0.001 0.000 0.303 24 V C -0.993 175.130 176.094 0.048 0.000 1.041 24 V CA -0.782 61.516 62.300 -0.003 0.000 0.907 24 V CB 2.171 33.963 31.823 -0.053 0.000 0.994 24 V HN 0.585 nan 8.190 nan 0.000 0.442 25 L N 4.903 126.199 121.223 0.120 0.000 2.573 25 L HA 0.633 4.974 4.340 0.001 0.000 0.260 25 L C -0.649 176.287 176.870 0.109 0.000 0.997 25 L CA 0.253 55.196 54.840 0.172 0.000 0.890 25 L CB 0.989 43.204 42.059 0.259 0.000 1.179 25 L HN 0.895 nan 8.230 nan 0.000 0.439 26 E N 4.574 124.822 120.200 0.080 0.000 2.430 26 E HA 0.641 4.992 4.350 0.001 0.000 0.279 26 E C -3.192 173.436 176.600 0.047 0.000 1.003 26 E CA -2.007 54.429 56.400 0.060 0.000 0.801 26 E CB 2.367 32.098 29.700 0.051 0.000 1.313 26 E HN 0.201 nan 8.360 nan 0.000 0.459 27 P HA 0.465 nan 4.420 nan 0.000 0.278 27 P C -0.751 176.579 177.300 0.051 0.000 1.258 27 P CA -0.471 62.657 63.100 0.047 0.000 0.811 27 P CB 0.706 32.431 31.700 0.041 0.000 1.063 28 L N -0.158 121.112 121.223 0.078 0.000 2.371 28 L HA 0.435 4.775 4.340 0.001 0.000 0.262 28 L C 0.623 177.608 176.870 0.192 0.000 1.006 28 L CA -1.043 53.862 54.840 0.107 0.000 0.818 28 L CB 1.760 43.898 42.059 0.133 0.000 1.354 28 L HN 0.309 nan 8.230 nan 0.000 0.415 29 E N 0.808 121.213 120.200 0.342 0.000 2.435 29 E HA 0.134 4.485 4.350 0.001 0.000 0.254 29 E C -0.377 176.356 176.600 0.221 0.000 1.289 29 E CA -0.444 56.153 56.400 0.329 0.000 0.983 29 E CB 0.488 30.454 29.700 0.443 0.000 1.010 29 E HN 0.388 nan 8.360 nan 0.000 0.509 30 R N -0.116 120.423 120.500 0.066 0.000 2.494 30 R HA -0.011 4.329 4.340 0.001 0.000 0.291 30 R C 0.843 177.083 176.300 -0.100 0.000 0.953 30 R CA 0.817 56.907 56.100 -0.016 0.000 1.098 30 R CB -0.418 29.856 30.300 -0.043 0.000 0.911 30 R HN 0.820 nan 8.270 nan 0.000 0.407 31 G N 2.784 111.562 108.800 -0.038 0.000 2.395 31 G HA2 -0.302 3.659 3.960 0.001 0.000 0.300 31 G HA3 -0.302 3.659 3.960 0.001 0.000 0.300 31 G C 0.216 175.083 174.900 -0.056 0.000 0.998 31 G CA 0.303 45.374 45.100 -0.048 0.000 1.046 31 G HN 0.744 nan 8.290 nan 0.000 0.513 32 F N -0.402 119.566 119.950 0.030 0.000 2.500 32 F HA 0.210 4.737 4.527 0.001 0.000 0.285 32 F C 2.674 178.507 175.800 0.054 0.000 1.088 32 F CA 0.595 58.619 58.000 0.040 0.000 1.432 32 F CB 0.085 39.107 39.000 0.036 0.000 1.131 32 F HN 0.302 nan 8.300 nan 0.000 0.582 33 G N 0.254 109.214 108.800 0.267 0.000 2.469 33 G HA2 -0.263 3.697 3.960 0.001 0.000 0.220 33 G HA3 -0.263 3.697 3.960 0.001 0.000 0.220 33 G C 1.555 176.573 174.900 0.198 0.000 1.136 33 G CA 1.488 46.702 45.100 0.190 0.000 0.759 33 G HN 0.240 nan 8.290 nan 0.000 0.562 34 V N 1.097 121.104 119.914 0.156 0.000 2.427 34 V HA -0.155 3.966 4.120 0.001 0.000 0.248 34 V C 3.058 179.277 176.094 0.209 0.000 1.051 34 V CA 2.218 64.614 62.300 0.159 0.000 1.048 34 V CB -1.130 30.741 31.823 0.079 0.000 0.666 34 V HN 0.417 nan 8.190 nan 0.000 0.456 35 T N 0.992 115.669 114.554 0.205 0.000 2.867 35 T HA -0.015 4.336 4.350 0.001 0.000 0.268 35 T C 1.739 176.561 174.700 0.203 0.000 1.057 35 T CA 1.496 63.722 62.100 0.211 0.000 1.136 35 T CB -0.204 68.847 68.868 0.306 0.000 0.874 35 T HN 0.398 nan 8.240 nan 0.000 0.466 36 L N 0.480 121.829 121.223 0.210 0.000 2.185 36 L HA 0.303 4.643 4.340 0.001 0.000 0.198 36 L C 3.043 180.000 176.870 0.144 0.000 1.079 36 L CA 0.895 55.820 54.840 0.141 0.000 0.780 36 L CB -1.691 40.433 42.059 0.108 0.000 0.955 36 L HN 0.269 nan 8.230 nan 0.000 0.462 37 G N 1.267 110.214 108.800 0.244 0.000 2.764 37 G HA2 -0.450 3.510 3.960 0.001 0.000 0.219 37 G HA3 -0.450 3.510 3.960 0.001 0.000 0.219 37 G C 1.306 176.235 174.900 0.048 0.000 1.259 37 G CA 1.806 47.105 45.100 0.330 0.000 0.793 37 G HN 0.425 nan 8.290 nan 0.000 0.633 38 N N 1.506 120.341 118.700 0.224 0.000 2.060 38 N HA -0.080 4.660 4.740 0.001 0.000 0.195 38 N C -0.064 175.410 175.510 -0.059 0.000 1.028 38 N CA 2.125 55.175 53.050 -0.000 0.000 0.861 38 N CB -0.877 37.736 38.487 0.209 0.000 1.029 38 N HN 0.249 nan 8.380 nan 0.000 0.428 39 P HA -0.108 nan 4.420 nan 0.000 0.215 39 P C 1.502 178.766 177.300 -0.061 0.000 1.157 39 P CA 1.083 64.173 63.100 -0.016 0.000 0.868 39 P CB -0.038 31.671 31.700 0.015 0.000 0.788 40 L N -0.882 120.302 121.223 -0.064 0.000 2.012 40 L HA -0.210 4.130 4.340 0.001 0.000 0.210 40 L C 2.846 179.647 176.870 -0.114 0.000 1.073 40 L CA 1.604 56.393 54.840 -0.084 0.000 0.748 40 L CB -0.697 41.322 42.059 -0.068 0.000 0.891 40 L HN -0.052 nan 8.230 nan 0.000 0.431 41 R N 0.651 121.040 120.500 -0.184 0.000 2.080 41 R HA -0.194 4.146 4.340 0.001 0.000 0.236 41 R C 2.411 178.635 176.300 -0.127 0.000 1.137 41 R CA 1.621 57.596 56.100 -0.210 0.000 0.943 41 R CB -0.266 29.776 30.300 -0.430 0.000 0.846 41 R HN 0.273 nan 8.270 nan 0.000 0.431 42 R N 0.084 120.515 120.500 -0.115 0.000 2.133 42 R HA -0.171 4.169 4.340 0.001 0.000 0.247 42 R C 2.291 178.557 176.300 -0.057 0.000 1.151 42 R CA 2.102 58.162 56.100 -0.068 0.000 0.971 42 R CB -0.423 29.847 30.300 -0.051 0.000 0.866 42 R HN 0.411 nan 8.270 nan 0.000 0.447 43 I N 0.090 120.617 120.570 -0.072 0.000 2.296 43 I HA -0.180 3.991 4.170 0.001 0.000 0.242 43 I C 2.180 178.267 176.117 -0.049 0.000 1.087 43 I CA 0.714 61.971 61.300 -0.071 0.000 1.393 43 I CB -0.376 37.567 38.000 -0.095 0.000 1.093 43 I HN 0.020 nan 8.210 nan 0.000 0.421 44 L N 0.991 122.182 121.223 -0.053 0.000 2.357 44 L HA -0.213 4.127 4.340 0.001 0.000 0.220 44 L C 2.100 178.970 176.870 -0.001 0.000 1.123 44 L CA 1.257 56.079 54.840 -0.031 0.000 0.782 44 L CB -0.325 41.714 42.059 -0.034 0.000 0.910 44 L HN 0.390 nan 8.230 nan 0.000 0.442 45 L N -2.415 118.807 121.223 -0.001 0.000 2.642 45 L HA 0.062 4.402 4.340 0.001 0.000 0.233 45 L C 2.320 179.216 176.870 0.043 0.000 1.077 45 L CA 0.751 55.608 54.840 0.027 0.000 0.879 45 L CB 0.013 42.085 42.059 0.021 0.000 1.151 45 L HN 0.247 nan 8.230 nan 0.000 0.495 46 S N -2.261 113.452 115.700 0.022 0.000 2.527 46 S HA -0.005 4.465 4.470 0.001 0.000 0.227 46 S C 1.923 176.534 174.600 0.019 0.000 1.059 46 S CA 0.577 58.797 58.200 0.033 0.000 0.919 46 S CB 0.488 63.698 63.200 0.017 0.000 0.805 46 S HN 0.166 nan 8.310 nan 0.000 0.500 47 S N 1.292 116.989 115.700 -0.006 0.000 2.398 47 S HA 0.343 4.814 4.470 0.001 0.000 0.220 47 S C 0.691 175.281 174.600 -0.018 0.000 1.046 47 S CA -0.299 57.890 58.200 -0.018 0.000 0.953 47 S CB -0.748 62.427 63.200 -0.042 0.000 0.856 47 S HN 0.551 nan 8.310 nan 0.000 0.506 48 I N 4.472 125.033 120.570 -0.014 0.000 3.015 48 I HA 0.026 4.197 4.170 0.001 0.000 0.309 48 I C -2.126 173.980 176.117 -0.017 0.000 1.229 48 I CA -0.800 60.491 61.300 -0.015 0.000 1.430 48 I CB -0.129 37.867 38.000 -0.005 0.000 1.347 48 I HN 0.284 nan 8.210 nan 0.000 0.544 49 P HA 0.356 nan 4.420 nan 0.000 0.284 49 P C -0.076 177.187 177.300 -0.061 0.000 1.253 49 P CA 0.020 63.077 63.100 -0.073 0.000 0.800 49 P CB 2.114 33.767 31.700 -0.078 0.000 0.961 50 G N 1.340 110.095 108.800 -0.075 0.000 2.726 50 G HA2 0.632 4.593 3.960 0.001 0.000 0.198 50 G HA3 0.632 4.593 3.960 0.001 0.000 0.198 50 G C -1.212 173.634 174.900 -0.090 0.000 1.195 50 G CA -0.309 44.750 45.100 -0.069 0.000 0.951 50 G HN 0.702 nan 8.290 nan 0.000 0.532 51 T N -2.698 111.817 114.554 -0.066 0.000 2.909 51 T HA 0.878 5.228 4.350 0.001 0.000 0.299 51 T C -0.652 174.051 174.700 0.004 0.000 1.073 51 T CA 0.079 62.122 62.100 -0.095 0.000 0.999 51 T CB 1.871 70.478 68.868 -0.434 0.000 1.098 51 T HN 2.179 nan 8.240 nan 0.000 0.477 52 A N 1.590 124.416 122.820 0.011 0.000 2.566 52 A HA 0.675 4.996 4.320 0.001 0.000 0.297 52 A C -0.674 176.832 177.584 -0.130 0.000 1.059 52 A CA -0.887 51.057 52.037 -0.155 0.000 0.691 52 A CB 1.419 20.132 19.000 -0.478 0.000 1.282 52 A HN 1.062 nan 8.150 nan 0.000 0.401 53 V N 2.169 122.006 119.914 -0.129 0.000 2.572 53 V HA 0.261 4.382 4.120 0.001 0.000 0.291 53 V C 1.173 177.201 176.094 -0.110 0.000 1.039 53 V CA 0.914 63.165 62.300 -0.081 0.000 1.055 53 V CB 0.702 32.488 31.823 -0.061 0.000 0.969 53 V HN 1.053 nan 8.190 nan 0.000 0.482 54 T N 2.372 116.893 114.554 -0.054 0.000 2.990 54 T HA 0.105 4.456 4.350 0.001 0.000 0.237 54 T C 0.561 175.310 174.700 0.082 0.000 1.009 54 T CA 0.384 62.458 62.100 -0.042 0.000 1.195 54 T CB 0.232 69.080 68.868 -0.034 0.000 0.885 54 T HN 0.596 nan 8.240 nan 0.000 0.424 55 S N 0.214 115.959 115.700 0.074 0.000 2.549 55 S HA 0.730 5.200 4.470 0.001 0.000 0.280 55 S C -0.922 173.725 174.600 0.079 0.000 1.109 55 S CA -0.766 57.484 58.200 0.083 0.000 0.905 55 S CB 2.475 65.728 63.200 0.088 0.000 1.081 55 S HN 0.146 nan 8.310 nan 0.000 0.477 56 V N 1.906 121.875 119.914 0.092 0.000 3.113 56 V HA 0.682 4.803 4.120 0.001 0.000 0.316 56 V C -1.646 174.573 176.094 0.209 0.000 1.125 56 V CA -0.693 61.681 62.300 0.123 0.000 1.026 56 V CB 1.910 33.784 31.823 0.085 0.000 1.080 56 V HN 0.869 nan 8.190 nan 0.000 0.444 57 Y N 2.192 122.510 120.300 0.029 0.000 2.274 57 Y HA 0.555 5.106 4.550 0.001 0.000 0.323 57 Y C -1.429 174.483 175.900 0.021 0.000 1.171 57 Y CA -1.076 57.036 58.100 0.019 0.000 1.163 57 Y CB 0.956 39.428 38.460 0.020 0.000 1.183 57 Y HN 0.414 nan 8.280 nan 0.000 0.424 58 I N 6.173 126.476 120.570 -0.444 0.000 2.336 58 I HA 0.239 4.410 4.170 0.001 0.000 0.292 58 I C 1.199 176.905 176.117 -0.685 0.000 0.991 58 I CA -0.414 60.636 61.300 -0.417 0.000 1.227 58 I CB 1.555 39.434 38.000 -0.202 0.000 1.366 58 I HN 0.706 nan 8.210 nan 0.000 0.466 59 E N 4.670 124.511 120.200 -0.599 0.000 2.045 59 E HA -0.270 4.081 4.350 0.001 0.000 0.212 59 E C 1.125 177.572 176.600 -0.255 0.000 1.039 59 E CA 2.309 58.437 56.400 -0.453 0.000 0.860 59 E CB -0.142 29.439 29.700 -0.198 0.000 0.776 59 E HN 0.681 nan 8.360 nan 0.000 0.467 60 D N 0.594 120.896 120.400 -0.165 0.000 2.310 60 D HA -0.046 4.595 4.640 0.001 0.000 0.212 60 D C 0.651 176.894 176.300 -0.096 0.000 0.965 60 D CA 0.203 54.145 54.000 -0.098 0.000 0.879 60 D CB -0.163 40.594 40.800 -0.071 0.000 0.921 60 D HN -0.045 nan 8.370 nan 0.000 0.510 61 V N 1.607 121.443 119.914 -0.130 0.000 2.530 61 V HA 0.080 4.200 4.120 0.001 0.000 0.282 61 V C 0.916 176.957 176.094 -0.088 0.000 1.048 61 V CA -0.371 61.869 62.300 -0.100 0.000 0.997 61 V CB 1.304 33.070 31.823 -0.095 0.000 0.987 61 V HN 0.071 nan 8.190 nan 0.000 0.477 62 L N 2.715 123.854 121.223 -0.140 0.000 2.577 62 L HA 0.504 4.844 4.340 0.001 0.000 0.225 62 L C 0.781 177.492 176.870 -0.265 0.000 1.053 62 L CA 0.756 55.453 54.840 -0.238 0.000 0.866 62 L CB -0.817 40.995 42.059 -0.413 0.000 1.132 62 L HN 0.559 nan 8.230 nan 0.000 0.486 63 H N -0.030 119.078 119.070 0.064 0.000 2.754 63 H HA 0.422 4.979 4.556 0.001 0.000 0.352 63 H C 0.110 175.431 175.328 -0.011 0.000 1.213 63 H CA -0.569 55.530 56.048 0.086 0.000 1.244 63 H CB 1.693 31.570 29.762 0.191 0.000 1.843 63 H HN 0.016 nan 8.280 nan 0.000 0.587 64 E N 0.296 120.490 120.200 -0.011 0.000 2.170 64 E HA -0.003 4.347 4.350 0.001 0.000 0.191 64 E C -0.436 175.850 176.600 -0.523 0.000 0.981 64 E CA 0.649 56.776 56.400 -0.454 0.000 0.830 64 E CB 0.260 29.408 29.700 -0.920 0.000 0.775 64 E HN 0.234 nan 8.360 nan 0.000 0.470 65 F N 0.661 120.658 119.950 0.078 0.000 2.311 65 F HA 0.356 4.883 4.527 0.000 0.000 0.371 65 F C 0.054 175.894 175.800 0.066 0.000 1.083 65 F CA -0.794 57.236 58.000 0.050 0.000 1.113 65 F CB 0.845 39.857 39.000 0.020 0.000 1.349 65 F HN -0.210 nan 8.300 nan 0.000 0.470 66 S N 0.004 115.810 115.700 0.177 0.000 2.815 66 S HA 0.796 5.267 4.470 0.001 0.000 0.296 66 S C -0.888 173.757 174.600 0.075 0.000 1.224 66 S CA -0.941 57.340 58.200 0.135 0.000 0.938 66 S CB 2.076 65.358 63.200 0.136 0.000 1.285 66 S HN 0.499 nan 8.310 nan 0.000 0.549 67 T N 0.301 114.886 114.554 0.052 0.000 3.172 67 T HA 0.539 4.889 4.350 0.001 0.000 0.320 67 T C -1.945 172.764 174.700 0.015 0.000 1.085 67 T CA -0.524 61.594 62.100 0.029 0.000 1.052 67 T CB 0.273 69.159 68.868 0.030 0.000 1.107 67 T HN 0.519 nan 8.240 nan 0.000 0.458 68 I N 7.106 127.677 120.570 0.003 0.000 2.379 68 I HA 0.338 4.508 4.170 0.001 0.000 0.290 68 I C -2.065 174.049 176.117 -0.004 0.000 1.063 68 I CA -2.076 59.219 61.300 -0.007 0.000 1.351 68 I CB 0.661 38.650 38.000 -0.018 0.000 1.410 68 I HN 0.439 nan 8.210 nan 0.000 0.505 69 P HA 0.174 nan 4.420 nan 0.000 0.267 69 P C 0.912 178.208 177.300 -0.005 0.000 1.200 69 P CA 0.509 63.608 63.100 -0.002 0.000 0.772 69 P CB 0.730 32.428 31.700 -0.002 0.000 0.855 70 G N 0.732 109.531 108.800 -0.002 0.000 2.179 70 G HA2 -0.195 3.766 3.960 0.001 0.000 0.260 70 G HA3 -0.195 3.766 3.960 0.001 0.000 0.260 70 G C -0.114 174.785 174.900 -0.001 0.000 0.977 70 G CA -0.028 45.070 45.100 -0.003 0.000 0.641 70 G HN 0.521 nan 8.290 nan 0.000 0.533 71 V N 1.488 121.403 119.914 0.001 0.000 2.380 71 V HA 0.398 4.519 4.120 0.001 0.000 0.286 71 V C 1.400 177.500 176.094 0.010 0.000 1.015 71 V CA 0.060 62.364 62.300 0.007 0.000 0.834 71 V CB 1.445 33.268 31.823 0.001 0.000 1.009 71 V HN 0.365 nan 8.190 nan 0.000 0.428 72 K N 3.344 123.753 120.400 0.015 0.000 2.020 72 K HA -0.131 4.189 4.320 0.001 0.000 0.212 72 K C 0.834 177.435 176.600 0.001 0.000 1.050 72 K CA 1.413 57.706 56.287 0.009 0.000 0.929 72 K CB 0.260 32.767 32.500 0.012 0.000 0.714 72 K HN 0.770 nan 8.250 nan 0.000 0.443 73 E N 2.091 122.292 120.200 0.001 0.000 2.398 73 E HA 0.022 4.372 4.350 0.001 0.000 0.263 73 E C -0.595 176.005 176.600 -0.000 0.000 1.046 73 E CA 0.148 56.543 56.400 -0.008 0.000 0.908 73 E CB 0.414 30.109 29.700 -0.009 0.000 0.963 73 E HN 0.216 nan 8.360 nan 0.000 0.431 74 D N 0.157 120.557 120.400 -0.001 0.000 2.294 74 D HA 0.105 4.746 4.640 0.001 0.000 0.250 74 D C 1.355 177.653 176.300 -0.003 0.000 1.058 74 D CA -0.583 53.421 54.000 0.006 0.000 0.950 74 D CB 1.282 42.093 40.800 0.017 0.000 1.158 74 D HN 0.102 nan 8.370 nan 0.000 0.453 75 V N 0.845 120.755 119.914 -0.006 0.000 2.250 75 V HA -0.296 3.824 4.120 0.001 0.000 0.253 75 V C 2.246 178.316 176.094 -0.040 0.000 1.065 75 V CA 1.636 63.921 62.300 -0.025 0.000 1.039 75 V CB -0.915 30.886 31.823 -0.037 0.000 0.647 75 V HN 0.498 nan 8.190 nan 0.000 0.446 76 V N 0.194 120.075 119.914 -0.054 0.000 2.278 76 V HA -0.352 3.769 4.120 0.001 0.000 0.251 76 V C 2.560 178.635 176.094 -0.031 0.000 1.062 76 V CA 2.560 64.823 62.300 -0.063 0.000 1.038 76 V CB -0.885 30.913 31.823 -0.042 0.000 0.646 76 V HN 0.649 nan 8.190 nan 0.000 0.447 77 E N 0.540 120.730 120.200 -0.017 0.000 2.077 77 E HA -0.180 4.170 4.350 0.001 0.000 0.193 77 E C 1.885 178.480 176.600 -0.008 0.000 0.989 77 E CA 1.669 58.060 56.400 -0.015 0.000 0.800 77 E CB -0.343 29.344 29.700 -0.021 0.000 0.746 77 E HN 0.661 nan 8.360 nan 0.000 0.452 78 I N 1.217 121.787 120.570 -0.001 0.000 2.090 78 I HA -0.251 3.920 4.170 0.001 0.000 0.236 78 I C 2.653 178.784 176.117 0.024 0.000 1.064 78 I CA 1.583 62.895 61.300 0.020 0.000 1.324 78 I CB -1.006 37.007 38.000 0.021 0.000 1.044 78 I HN 0.206 nan 8.210 nan 0.000 0.399 79 I N -0.106 120.467 120.570 0.005 0.000 2.236 79 I HA -0.307 3.863 4.170 0.001 0.000 0.249 79 I C 2.557 178.675 176.117 0.002 0.000 1.102 79 I CA 1.628 62.929 61.300 0.002 0.000 1.365 79 I CB -0.650 37.334 38.000 -0.026 0.000 1.051 79 I HN 0.151 nan 8.210 nan 0.000 0.420 80 L N 1.713 122.934 121.223 -0.004 0.000 1.956 80 L HA -0.253 4.087 4.340 0.001 0.000 0.216 80 L C 2.375 179.251 176.870 0.011 0.000 1.073 80 L CA 2.314 57.154 54.840 -0.000 0.000 0.762 80 L CB -1.157 40.899 42.059 -0.004 0.000 0.889 80 L HN 0.307 nan 8.230 nan 0.000 0.433 81 N N -0.900 117.811 118.700 0.020 0.000 2.091 81 N HA -0.226 4.515 4.740 0.001 0.000 0.193 81 N C 1.780 177.320 175.510 0.050 0.000 1.021 81 N CA 1.529 54.602 53.050 0.039 0.000 0.862 81 N CB -0.359 38.164 38.487 0.059 0.000 1.018 81 N HN 0.279 nan 8.380 nan 0.000 0.429 82 L N 0.522 121.777 121.223 0.053 0.000 2.127 82 L HA -0.185 4.155 4.340 0.001 0.000 0.211 82 L C 2.007 178.881 176.870 0.007 0.000 1.089 82 L CA 1.174 56.044 54.840 0.051 0.000 0.757 82 L CB -0.456 41.636 42.059 0.056 0.000 0.899 82 L HN 0.221 nan 8.230 nan 0.000 0.434 83 K N 0.203 120.599 120.400 -0.007 0.000 2.147 83 K HA -0.235 4.085 4.320 0.001 0.000 0.205 83 K C 2.012 178.599 176.600 -0.021 0.000 1.049 83 K CA 1.451 57.718 56.287 -0.033 0.000 0.936 83 K CB -0.075 32.409 32.500 -0.027 0.000 0.722 83 K HN 0.193 nan 8.250 nan 0.000 0.446 84 E N 1.219 121.421 120.200 0.004 0.000 2.153 84 E HA -0.130 4.221 4.350 0.001 0.000 0.194 84 E C 0.160 176.768 176.600 0.012 0.000 0.988 84 E CA 0.205 56.613 56.400 0.014 0.000 0.811 84 E CB -0.041 29.677 29.700 0.029 0.000 0.746 84 E HN 0.040 nan 8.360 nan 0.000 0.466 85 L N 1.122 122.351 121.223 0.010 0.000 2.601 85 L HA 0.023 4.363 4.340 0.001 0.000 0.277 85 L C -0.591 176.262 176.870 -0.028 0.000 1.219 85 L CA 0.497 55.336 54.840 -0.002 0.000 0.915 85 L CB 0.941 42.983 42.059 -0.028 0.000 1.160 85 L HN -0.057 nan 8.230 nan 0.000 0.494 86 V N 7.749 127.651 119.914 -0.019 0.000 2.313 86 V HA 0.554 4.674 4.120 0.001 0.000 0.278 86 V C -0.328 175.738 176.094 -0.047 0.000 1.017 86 V CA -0.147 62.133 62.300 -0.034 0.000 0.823 86 V CB 1.354 33.171 31.823 -0.011 0.000 1.010 86 V HN 0.757 nan 8.190 nan 0.000 0.443 87 V N 4.405 124.266 119.914 -0.088 0.000 2.850 87 V HA 0.763 4.884 4.120 0.001 0.000 0.315 87 V C -0.309 175.679 176.094 -0.178 0.000 1.064 87 V CA -1.016 61.236 62.300 -0.080 0.000 0.979 87 V CB 1.833 33.641 31.823 -0.025 0.000 1.039 87 V HN 0.915 nan 8.190 nan 0.000 0.452 88 R N 2.061 122.507 120.500 -0.089 0.000 2.514 88 R HA 0.598 4.938 4.340 0.001 0.000 0.296 88 R C -1.750 174.611 176.300 0.102 0.000 1.012 88 R CA -0.544 55.482 56.100 -0.123 0.000 0.897 88 R CB 1.459 31.736 30.300 -0.039 0.000 1.184 88 R HN 0.709 nan 8.270 nan 0.000 0.440 89 F N 3.232 123.179 119.950 -0.006 0.000 2.380 89 F HA 0.300 4.827 4.527 0.001 0.000 0.321 89 F C 1.045 176.841 175.800 -0.007 0.000 1.103 89 F CA -1.134 56.860 58.000 -0.009 0.000 1.067 89 F CB 0.686 39.679 39.000 -0.013 0.000 1.265 89 F HN 0.444 nan 8.300 nan 0.000 0.517 90 L N 1.038 122.378 121.223 0.195 0.000 2.537 90 L HA 0.308 4.649 4.340 0.001 0.000 0.224 90 L C -0.186 176.727 176.870 0.073 0.000 1.065 90 L CA 0.696 55.596 54.840 0.099 0.000 0.860 90 L CB -0.458 41.639 42.059 0.063 0.000 1.086 90 L HN 0.802 nan 8.230 nan 0.000 0.482 91 N N -3.792 114.951 118.700 0.071 0.000 2.494 91 N HA 0.399 5.140 4.740 0.001 0.000 0.270 91 N C -2.513 173.020 175.510 0.038 0.000 1.285 91 N CA -1.401 51.674 53.050 0.041 0.000 0.812 91 N CB 1.040 39.537 38.487 0.017 0.000 1.557 91 N HN -0.390 nan 8.380 nan 0.000 0.487 92 P HA -0.188 nan 4.420 nan 0.000 0.217 92 P C 0.771 178.070 177.300 -0.002 0.000 1.151 92 P CA 1.386 64.497 63.100 0.018 0.000 0.849 92 P CB 0.077 31.782 31.700 0.007 0.000 0.787 93 S N -1.018 114.672 115.700 -0.016 0.000 2.462 93 S HA -0.117 4.353 4.470 0.001 0.000 0.243 93 S C 0.900 175.457 174.600 -0.071 0.000 1.003 93 S CA 0.787 58.965 58.200 -0.037 0.000 0.970 93 S CB -0.766 62.412 63.200 -0.037 0.000 0.762 93 S HN 0.194 nan 8.310 nan 0.000 0.510 94 L N 1.915 123.084 121.223 -0.090 0.000 2.407 94 L HA 0.272 4.612 4.340 0.001 0.000 0.261 94 L C 0.752 177.539 176.870 -0.139 0.000 1.108 94 L CA -0.345 54.366 54.840 -0.214 0.000 0.995 94 L CB 0.792 42.597 42.059 -0.423 0.000 1.349 94 L HN 0.089 nan 8.230 nan 0.000 0.423 95 Q N -0.084 119.667 119.800 -0.081 0.000 2.250 95 Q HA 0.048 4.389 4.340 0.001 0.000 0.200 95 Q C 0.768 176.774 176.000 0.010 0.000 0.941 95 Q CA 0.593 56.394 55.803 -0.003 0.000 0.872 95 Q CB 0.562 29.294 28.738 -0.011 0.000 0.965 95 Q HN 0.453 nan 8.270 nan 0.000 0.480 96 T N 0.112 114.625 114.554 -0.067 0.000 3.170 96 T HA 0.500 4.851 4.350 0.001 0.000 0.315 96 T C -1.610 173.018 174.700 -0.120 0.000 0.967 96 T CA -0.572 61.501 62.100 -0.044 0.000 1.024 96 T CB 0.704 69.567 68.868 -0.008 0.000 1.018 96 T HN -0.117 nan 8.240 nan 0.000 0.449 97 V N 4.986 124.804 119.914 -0.161 0.000 2.513 97 V HA 0.589 4.710 4.120 0.001 0.000 0.299 97 V C 0.426 176.481 176.094 -0.066 0.000 1.035 97 V CA -0.659 61.534 62.300 -0.179 0.000 0.889 97 V CB 2.136 33.746 31.823 -0.355 0.000 0.988 97 V HN 0.969 nan 8.190 nan 0.000 0.440 98 T N 6.041 120.568 114.554 -0.046 0.000 2.749 98 T HA 0.525 4.876 4.350 0.001 0.000 0.287 98 T C -0.450 174.251 174.700 0.003 0.000 0.970 98 T CA -0.289 61.808 62.100 -0.006 0.000 0.980 98 T CB 0.944 69.818 68.868 0.010 0.000 0.924 98 T HN 0.236 nan 8.240 nan 0.000 0.456 99 L N 4.368 125.593 121.223 0.003 0.000 2.312 99 L HA 0.546 4.886 4.340 0.001 0.000 0.281 99 L C -0.569 176.390 176.870 0.148 0.000 1.070 99 L CA -0.167 54.681 54.840 0.013 0.000 0.805 99 L CB 0.719 42.656 42.059 -0.204 0.000 1.174 99 L HN 0.545 nan 8.230 nan 0.000 0.434 100 L N 5.549 126.899 121.223 0.212 0.000 2.362 100 L HA 0.718 5.058 4.340 0.001 0.000 0.271 100 L C -0.918 176.103 176.870 0.251 0.000 1.002 100 L CA -0.712 54.254 54.840 0.210 0.000 0.818 100 L CB 2.056 44.187 42.059 0.119 0.000 1.298 100 L HN 0.499 nan 8.230 nan 0.000 0.420 101 L N 3.135 124.444 121.223 0.143 0.000 2.588 101 L HA 0.565 4.905 4.340 0.001 0.000 0.263 101 L C -1.645 175.181 176.870 -0.074 0.000 0.935 101 L CA -0.390 54.425 54.840 -0.040 0.000 0.891 101 L CB 1.840 43.656 42.059 -0.404 0.000 1.318 101 L HN 0.652 nan 8.230 nan 0.000 0.409 102 K N 4.477 124.832 120.400 -0.074 0.000 2.471 102 K HA 0.920 5.240 4.320 0.001 0.000 0.252 102 K C -1.735 174.820 176.600 -0.076 0.000 0.938 102 K CA -0.282 55.966 56.287 -0.065 0.000 0.796 102 K CB 2.165 34.645 32.500 -0.033 0.000 1.161 102 K HN 0.824 nan 8.250 nan 0.000 0.425 103 A N 3.627 126.399 122.820 -0.079 0.000 2.574 103 A HA 0.589 4.909 4.320 0.001 0.000 0.297 103 A C -1.498 176.051 177.584 -0.058 0.000 1.062 103 A CA -0.783 51.210 52.037 -0.073 0.000 0.686 103 A CB 1.414 20.356 19.000 -0.097 0.000 1.285 103 A HN 0.798 nan 8.150 nan 0.000 0.403 104 E N 0.023 120.195 120.200 -0.047 0.000 2.440 104 E HA 0.720 5.070 4.350 0.001 0.000 0.263 104 E C 0.331 176.911 176.600 -0.033 0.000 0.938 104 E CA -0.602 55.776 56.400 -0.037 0.000 0.831 104 E CB 1.648 31.330 29.700 -0.030 0.000 1.456 104 E HN 2.010 nan 8.360 nan 0.000 0.427 105 G N 0.599 109.383 108.800 -0.026 0.000 2.752 105 G HA2 -0.198 3.763 3.960 0.001 0.000 0.234 105 G HA3 -0.198 3.763 3.960 0.001 0.000 0.234 105 G C -2.503 172.384 174.900 -0.023 0.000 1.367 105 G CA -0.859 44.228 45.100 -0.022 0.000 0.879 105 G HN 0.414 nan 8.290 nan 0.000 0.563 106 P HA 0.230 nan 4.420 nan 0.000 0.232 106 P C -0.181 177.105 177.300 -0.024 0.000 1.738 106 P CA 0.665 63.755 63.100 -0.017 0.000 0.948 106 P CB -0.594 31.099 31.700 -0.012 0.000 1.943 107 K N -0.803 119.577 120.400 -0.034 0.000 2.385 107 K HA 0.493 4.814 4.320 0.001 0.000 0.248 107 K C -0.684 175.874 176.600 -0.070 0.000 0.955 107 K CA -0.972 55.285 56.287 -0.049 0.000 0.816 107 K CB 2.229 34.697 32.500 -0.055 0.000 1.250 107 K HN -0.045 nan 8.250 nan 0.000 0.434 108 E N 1.609 121.749 120.200 -0.100 0.000 2.229 108 E HA 0.128 4.479 4.350 0.001 0.000 0.283 108 E C -0.619 175.858 176.600 -0.205 0.000 1.030 108 E CA -0.746 55.544 56.400 -0.183 0.000 0.836 108 E CB 1.590 31.152 29.700 -0.230 0.000 1.068 108 E HN 0.270 nan 8.360 nan 0.000 0.401 109 V N 4.973 124.753 119.914 -0.222 0.000 2.356 109 V HA 0.113 4.233 4.120 0.001 0.000 0.258 109 V C 0.352 176.323 176.094 -0.205 0.000 1.065 109 V CA -0.203 61.981 62.300 -0.193 0.000 0.935 109 V CB -0.150 31.581 31.823 -0.153 0.000 1.061 109 V HN 0.514 nan 8.190 nan 0.000 0.484 110 K N 2.757 123.054 120.400 -0.172 0.000 2.106 110 K HA 0.643 4.963 4.320 0.001 0.000 0.246 110 K C 1.275 177.849 176.600 -0.044 0.000 0.987 110 K CA -0.221 56.009 56.287 -0.096 0.000 0.904 110 K CB 1.498 33.956 32.500 -0.069 0.000 1.071 110 K HN 0.550 nan 8.250 nan 0.000 0.453 111 A N 1.493 124.373 122.820 0.100 0.000 2.225 111 A HA -0.136 4.184 4.320 0.001 0.000 0.215 111 A C 1.626 179.416 177.584 0.344 0.000 1.164 111 A CA 1.080 53.318 52.037 0.335 0.000 0.710 111 A CB -0.539 18.645 19.000 0.306 0.000 0.780 111 A HN 0.745 nan 8.150 nan 0.000 0.473 112 R N -1.166 119.418 120.500 0.141 0.000 2.317 112 R HA 0.100 4.441 4.340 0.001 0.000 0.208 112 R C 0.309 176.648 176.300 0.067 0.000 0.914 112 R CA 0.724 56.893 56.100 0.115 0.000 1.060 112 R CB -0.240 30.096 30.300 0.060 0.000 1.015 112 R HN 0.274 nan 8.270 nan 0.000 0.498 113 D N 0.601 120.987 120.400 -0.023 0.000 2.348 113 D HA 0.050 4.690 4.640 0.001 0.000 0.211 113 D C -0.377 175.853 176.300 -0.115 0.000 0.998 113 D CA 0.128 54.061 54.000 -0.112 0.000 0.873 113 D CB 0.109 40.782 40.800 -0.212 0.000 0.925 113 D HN 0.077 nan 8.370 nan 0.000 0.524 114 F N 1.328 121.283 119.950 0.008 0.000 2.529 114 F HA 0.049 4.576 4.527 0.001 0.000 0.365 114 F C 0.736 176.544 175.800 0.014 0.000 1.102 114 F CA -1.023 56.985 58.000 0.014 0.000 1.271 114 F CB 0.408 39.422 39.000 0.024 0.000 1.120 114 F HN -0.146 nan 8.300 nan 0.000 0.579 115 L N 3.424 124.764 121.223 0.195 0.000 2.462 115 L HA 0.395 4.735 4.340 0.001 0.000 0.272 115 L C -2.628 174.310 176.870 0.112 0.000 1.166 115 L CA -1.937 52.971 54.840 0.113 0.000 0.880 115 L CB -0.977 41.129 42.059 0.078 0.000 1.142 115 L HN 0.255 nan 8.230 nan 0.000 0.473 116 P HA 0.150 nan 4.420 nan 0.000 0.265 116 P C -0.681 176.645 177.300 0.042 0.000 1.193 116 P CA -0.120 63.018 63.100 0.063 0.000 0.765 116 P CB 0.806 32.535 31.700 0.048 0.000 0.823 117 V N 2.857 122.789 119.914 0.030 0.000 2.547 117 V HA 0.372 4.493 4.120 0.001 0.000 0.299 117 V C 1.387 177.481 176.094 -0.001 0.000 1.040 117 V CA 0.038 62.341 62.300 0.005 0.000 0.913 117 V CB 1.075 32.886 31.823 -0.019 0.000 0.992 117 V HN 0.748 nan 8.190 nan 0.000 0.449 118 A N 3.536 126.349 122.820 -0.011 0.000 1.901 118 A HA -0.260 4.061 4.320 0.001 0.000 0.227 118 A C 1.364 178.944 177.584 -0.006 0.000 1.551 118 A CA 2.714 54.745 52.037 -0.010 0.000 0.769 118 A CB -0.584 18.404 19.000 -0.020 0.000 0.845 118 A HN 0.878 nan 8.150 nan 0.000 0.481 119 D N -1.192 119.195 120.400 -0.021 0.000 2.342 119 D HA 0.296 4.936 4.640 0.001 0.000 0.221 119 D C -0.174 176.141 176.300 0.025 0.000 1.101 119 D CA 0.114 54.111 54.000 -0.005 0.000 0.837 119 D CB 0.145 40.933 40.800 -0.020 0.000 0.938 119 D HN 0.188 nan 8.370 nan 0.000 0.508 120 V N 0.644 120.573 119.914 0.025 0.000 2.547 120 V HA 0.330 4.451 4.120 0.001 0.000 0.299 120 V C 0.196 176.350 176.094 0.100 0.000 1.040 120 V CA -0.863 61.499 62.300 0.105 0.000 0.913 120 V CB 2.753 34.619 31.823 0.072 0.000 0.992 120 V HN -0.073 nan 8.190 nan 0.000 0.449 121 E N 3.168 123.443 120.200 0.124 0.000 2.238 121 E HA 0.580 4.931 4.350 0.001 0.000 0.267 121 E C -1.513 175.125 176.600 0.063 0.000 0.887 121 E CA -0.817 55.630 56.400 0.078 0.000 0.769 121 E CB 2.030 31.767 29.700 0.062 0.000 1.187 121 E HN 0.676 nan 8.360 nan 0.000 0.416 122 I N 5.195 125.796 120.570 0.051 0.000 2.337 122 I HA 0.166 4.337 4.170 0.001 0.000 0.285 122 I C 1.096 177.237 176.117 0.040 0.000 1.041 122 I CA -0.294 61.030 61.300 0.040 0.000 1.199 122 I CB 0.893 38.927 38.000 0.058 0.000 1.370 122 I HN 0.495 nan 8.210 nan 0.000 0.470 123 M N 2.889 122.506 119.600 0.028 0.000 2.561 123 M HA 0.128 4.609 4.480 0.001 0.000 0.238 123 M C 0.426 176.747 176.300 0.035 0.000 1.131 123 M CA 0.550 55.868 55.300 0.029 0.000 1.046 123 M CB -0.413 32.199 32.600 0.020 0.000 1.532 123 M HN 0.472 nan 8.290 nan 0.000 0.497 124 N N 1.309 120.032 118.700 0.039 0.000 2.914 124 N HA 0.233 4.974 4.740 0.001 0.000 0.304 124 N C -2.176 173.375 175.510 0.069 0.000 1.727 124 N CA -1.341 51.738 53.050 0.049 0.000 0.986 124 N CB 0.960 39.473 38.487 0.045 0.000 1.297 124 N HN -0.018 nan 8.380 nan 0.000 0.490 125 P HA 0.014 nan 4.420 nan 0.000 0.213 125 P C 0.278 177.618 177.300 0.066 0.000 1.170 125 P CA 1.085 64.230 63.100 0.075 0.000 0.889 125 P CB 0.371 32.105 31.700 0.058 0.000 0.782 126 D N -1.035 119.395 120.400 0.050 0.000 2.403 126 D HA -0.048 4.592 4.640 0.001 0.000 0.227 126 D C 0.365 176.698 176.300 0.056 0.000 0.995 126 D CA 0.297 54.321 54.000 0.040 0.000 0.928 126 D CB -0.727 40.094 40.800 0.036 0.000 0.887 126 D HN 0.044 nan 8.370 nan 0.000 0.529 127 L N 1.818 123.087 121.223 0.076 0.000 2.534 127 L HA 0.022 4.363 4.340 0.001 0.000 0.271 127 L C 0.042 176.987 176.870 0.126 0.000 1.178 127 L CA 0.048 54.949 54.840 0.101 0.000 0.907 127 L CB 0.102 42.222 42.059 0.102 0.000 1.164 127 L HN 0.121 nan 8.230 nan 0.000 0.482 128 H N 6.193 125.283 119.070 0.034 0.000 2.955 128 H HA 0.105 4.661 4.556 0.001 0.000 0.290 128 H C 0.583 175.926 175.328 0.026 0.000 1.047 128 H CA -0.108 55.953 56.048 0.022 0.000 1.484 128 H CB 0.790 30.560 29.762 0.013 0.000 1.501 128 H HN 0.571 nan 8.280 nan 0.000 0.521 129 I N 3.210 123.982 120.570 0.337 0.000 2.810 129 I HA 0.267 4.437 4.170 0.001 0.000 0.262 129 I C 0.922 177.202 176.117 0.272 0.000 1.131 129 I CA 0.491 61.934 61.300 0.239 0.000 1.453 129 I CB -1.010 37.053 38.000 0.105 0.000 1.161 129 I HN 0.539 nan 8.210 nan 0.000 0.444 130 A N 0.814 123.822 122.820 0.314 0.000 2.590 130 A HA 0.571 4.891 4.320 0.001 0.000 0.296 130 A C -0.475 177.261 177.584 0.252 0.000 1.050 130 A CA -0.425 51.776 52.037 0.274 0.000 0.697 130 A CB 0.560 19.614 19.000 0.090 0.000 1.277 130 A HN 0.172 nan 8.150 nan 0.000 0.411 131 T N 0.124 114.833 114.554 0.258 0.000 2.771 131 T HA 0.663 5.013 4.350 0.001 0.000 0.281 131 T C -0.684 174.047 174.700 0.051 0.000 0.982 131 T CA -0.502 61.676 62.100 0.131 0.000 0.978 131 T CB 0.886 69.859 68.868 0.174 0.000 0.930 131 T HN 0.458 nan 8.240 nan 0.000 0.447 132 L N 2.668 123.898 121.223 0.012 0.000 2.296 132 L HA 0.579 4.919 4.340 0.001 0.000 0.286 132 L C 0.437 177.306 176.870 -0.002 0.000 1.023 132 L CA -0.568 54.271 54.840 -0.001 0.000 0.812 132 L CB 1.379 43.426 42.059 -0.019 0.000 1.223 132 L HN 0.795 nan 8.230 nan 0.000 0.421 133 E N 1.741 121.942 120.200 0.001 0.000 2.855 133 E HA 0.164 4.515 4.350 0.001 0.000 0.259 133 E C -0.280 176.317 176.600 -0.006 0.000 1.390 133 E CA -0.343 56.057 56.400 -0.000 0.000 1.069 133 E CB 0.538 30.239 29.700 0.002 0.000 1.172 133 E HN 0.355 nan 8.360 nan 0.000 0.668 134 E N -0.147 120.050 120.200 -0.005 0.000 2.414 134 E HA 0.167 4.517 4.350 0.001 0.000 0.263 134 E C 0.110 176.705 176.600 -0.009 0.000 1.000 134 E CA 1.073 57.469 56.400 -0.007 0.000 0.914 134 E CB 0.374 30.070 29.700 -0.005 0.000 0.948 134 E HN 0.758 nan 8.360 nan 0.000 0.444 135 G N 2.950 111.744 108.800 -0.011 0.000 2.323 135 G HA2 -0.239 3.722 3.960 0.001 0.000 0.292 135 G HA3 -0.239 3.722 3.960 0.001 0.000 0.292 135 G C 0.559 175.451 174.900 -0.014 0.000 1.040 135 G CA 0.282 45.374 45.100 -0.012 0.000 0.942 135 G HN 0.637 nan 8.290 nan 0.000 0.506 136 G N -0.187 108.603 108.800 -0.017 0.000 2.350 136 G HA2 0.513 4.473 3.960 0.001 0.000 0.306 136 G HA3 0.513 4.473 3.960 0.001 0.000 0.306 136 G C 0.275 175.159 174.900 -0.026 0.000 1.094 136 G CA -0.633 44.456 45.100 -0.019 0.000 0.953 136 G HN 0.372 nan 8.290 nan 0.000 0.420 137 R N 3.452 123.936 120.500 -0.027 0.000 2.205 137 R HA 0.298 4.639 4.340 0.001 0.000 0.342 137 R C -1.254 175.020 176.300 -0.043 0.000 1.058 137 R CA -0.516 55.563 56.100 -0.034 0.000 0.904 137 R CB 0.727 31.009 30.300 -0.031 0.000 1.089 137 R HN 0.498 nan 8.270 nan 0.000 0.471 138 L N 4.847 126.039 121.223 -0.050 0.000 2.372 138 L HA 0.460 4.801 4.340 0.001 0.000 0.273 138 L C -1.616 175.213 176.870 -0.069 0.000 0.989 138 L CA -0.564 54.240 54.840 -0.061 0.000 0.841 138 L CB 1.478 43.502 42.059 -0.059 0.000 1.225 138 L HN 0.512 nan 8.230 nan 0.000 0.414 139 N N 6.398 125.052 118.700 -0.076 0.000 2.371 139 N HA 0.757 5.497 4.740 0.001 0.000 0.291 139 N C -1.238 174.220 175.510 -0.087 0.000 1.053 139 N CA -0.587 52.422 53.050 -0.069 0.000 0.870 139 N CB 1.562 40.015 38.487 -0.057 0.000 1.503 139 N HN 0.729 nan 8.380 nan 0.000 0.485 140 M N 0.473 120.050 119.600 -0.038 0.000 2.721 140 M HA 0.553 5.034 4.480 0.001 0.000 0.271 140 M C -1.911 174.449 176.300 0.100 0.000 1.259 140 M CA -0.707 54.584 55.300 -0.014 0.000 0.835 140 M CB 2.560 35.162 32.600 0.003 0.000 1.689 140 M HN 0.459 nan 8.290 nan 0.000 0.470 141 E N 1.601 121.898 120.200 0.162 0.000 2.244 141 E HA 0.579 4.930 4.350 0.001 0.000 0.260 141 E C -1.160 175.547 176.600 0.178 0.000 0.884 141 E CA -0.982 55.533 56.400 0.192 0.000 0.777 141 E CB 2.277 32.103 29.700 0.209 0.000 1.197 141 E HN 0.676 nan 8.360 nan 0.000 0.416 142 V N 0.822 120.827 119.914 0.151 0.000 2.394 142 V HA 0.546 4.667 4.120 0.001 0.000 0.282 142 V C 0.189 176.307 176.094 0.041 0.000 1.031 142 V CA -1.029 61.326 62.300 0.091 0.000 0.881 142 V CB 1.329 33.187 31.823 0.059 0.000 0.982 142 V HN 0.772 nan 8.190 nan 0.000 0.451 143 R N 3.240 123.767 120.500 0.045 0.000 2.410 143 R HA 0.752 5.093 4.340 0.001 0.000 0.288 143 R C -1.423 174.899 176.300 0.037 0.000 1.051 143 R CA -0.375 55.747 56.100 0.037 0.000 1.021 143 R CB 1.668 31.994 30.300 0.044 0.000 1.032 143 R HN 0.716 nan 8.270 nan 0.000 0.481 144 V N 3.603 123.560 119.914 0.072 0.000 2.709 144 V HA 0.374 4.495 4.120 0.001 0.000 0.308 144 V C -0.998 175.252 176.094 0.258 0.000 1.062 144 V CA -0.771 61.617 62.300 0.148 0.000 0.901 144 V CB 2.164 34.120 31.823 0.222 0.000 1.003 144 V HN 0.903 nan 8.190 nan 0.000 0.425 145 D N 1.236 121.796 120.400 0.267 0.000 2.531 145 D HA 0.647 5.288 4.640 0.001 0.000 0.244 145 D C -0.652 175.828 176.300 0.300 0.000 1.090 145 D CA -0.884 53.305 54.000 0.314 0.000 0.989 145 D CB 1.767 42.689 40.800 0.204 0.000 1.433 145 D HN 0.652 nan 8.370 nan 0.000 0.492 146 R N 0.117 120.734 120.500 0.194 0.000 2.229 146 R HA 0.805 5.145 4.340 0.001 0.000 0.332 146 R C -0.140 175.933 176.300 -0.378 0.000 0.989 146 R CA -0.807 55.273 56.100 -0.033 0.000 0.842 146 R CB 1.404 31.735 30.300 0.052 0.000 1.119 146 R HN 0.405 nan 8.270 nan 0.000 0.456 147 G N 1.221 109.435 108.800 -0.976 0.000 2.870 147 G HA2 0.590 4.551 3.960 0.001 0.000 0.299 147 G HA3 0.590 4.551 3.960 0.001 0.000 0.299 147 G C -1.175 172.953 174.900 -1.286 0.000 1.324 147 G CA -0.480 43.500 45.100 -1.866 0.000 0.808 147 G HN 0.604 nan 8.290 nan 0.000 0.535 148 V N -2.610 116.755 119.914 -0.915 0.000 2.760 148 V HA 0.923 5.044 4.120 0.001 0.000 0.309 148 V C 0.763 176.956 176.094 0.164 0.000 1.077 148 V CA 0.418 62.603 62.300 -0.191 0.000 0.910 148 V CB 0.703 32.449 31.823 -0.129 0.000 1.008 148 V HN 2.685 nan 8.190 nan 0.000 0.424 149 G N 2.841 111.784 108.800 0.239 0.000 2.512 149 G HA2 -0.233 3.727 3.960 0.001 0.000 0.254 149 G HA3 -0.233 3.727 3.960 0.001 0.000 0.254 149 G C -0.935 174.166 174.900 0.334 0.000 1.199 149 G CA 0.573 45.829 45.100 0.260 0.000 0.941 149 G HN 2.106 nan 8.290 nan 0.000 0.569 150 Y N -0.300 120.083 120.300 0.137 0.000 2.361 150 Y HA 0.593 5.144 4.550 0.001 0.000 0.337 150 Y C -0.268 175.663 175.900 0.052 0.000 0.965 150 Y CA -0.843 57.277 58.100 0.034 0.000 1.091 150 Y CB 2.100 40.568 38.460 0.013 0.000 1.182 150 Y HN 0.574 nan 8.280 nan 0.000 0.450 151 V N 8.763 128.500 119.914 -0.294 0.000 2.325 151 V HA 0.337 4.457 4.120 0.001 0.000 0.280 151 V C -2.328 173.715 176.094 -0.086 0.000 1.016 151 V CA -2.197 60.078 62.300 -0.042 0.000 0.818 151 V CB 1.050 32.894 31.823 0.034 0.000 1.019 151 V HN 0.721 nan 8.190 nan 0.000 0.434 152 P HA -0.015 nan 4.420 nan 0.000 0.264 152 P C 0.958 178.293 177.300 0.058 0.000 1.179 152 P CA 0.453 63.635 63.100 0.138 0.000 0.763 152 P CB 0.795 32.610 31.700 0.191 0.000 0.806 153 A N 3.452 126.272 122.820 0.000 0.000 1.948 153 A HA -0.267 4.054 4.320 0.001 0.000 0.220 153 A C 2.046 179.460 177.584 -0.284 0.000 1.177 153 A CA 2.075 54.025 52.037 -0.144 0.000 0.636 153 A CB -1.152 17.805 19.000 -0.073 0.000 0.815 153 A HN 0.679 nan 8.150 nan 0.000 0.449 154 E N -1.046 119.088 120.200 -0.110 0.000 2.347 154 E HA -0.138 4.213 4.350 0.001 0.000 0.196 154 E C 1.767 178.320 176.600 -0.077 0.000 1.008 154 E CA 1.000 57.349 56.400 -0.085 0.000 0.852 154 E CB 0.033 29.724 29.700 -0.014 0.000 0.783 154 E HN 0.449 nan 8.360 nan 0.000 0.505 155 K N -0.425 119.947 120.400 -0.047 0.000 2.021 155 K HA -0.097 4.223 4.320 0.001 0.000 0.205 155 K C 1.930 178.551 176.600 0.036 0.000 1.047 155 K CA 1.953 58.259 56.287 0.031 0.000 0.943 155 K CB -0.171 32.398 32.500 0.116 0.000 0.725 155 K HN 0.426 nan 8.250 nan 0.000 0.439 156 H N -2.858 116.226 119.070 0.023 0.000 2.370 156 H HA 0.287 4.844 4.556 0.001 0.000 0.304 156 H C 0.747 176.086 175.328 0.019 0.000 1.055 156 H CA 0.488 56.552 56.048 0.027 0.000 1.373 156 H CB -0.510 29.272 29.762 0.035 0.000 1.423 156 H HN 0.118 nan 8.280 nan 0.000 0.533 157 G N 2.522 111.000 108.800 -0.536 0.000 2.354 157 G HA2 -0.234 3.727 3.960 0.001 0.000 0.278 157 G HA3 -0.234 3.727 3.960 0.001 0.000 0.278 157 G C -0.294 174.589 174.900 -0.028 0.000 0.953 157 G CA 0.261 45.213 45.100 -0.247 0.000 1.346 157 G HN 0.368 nan 8.290 nan 0.000 0.467 158 I N 1.156 121.772 120.570 0.076 0.000 2.696 158 I HA 0.236 4.407 4.170 0.001 0.000 0.284 158 I C 1.164 177.303 176.117 0.036 0.000 1.129 158 I CA 0.283 61.648 61.300 0.108 0.000 1.410 158 I CB 1.258 39.353 38.000 0.159 0.000 1.399 158 I HN 0.612 nan 8.210 nan 0.000 0.579 159 K N 3.749 124.160 120.400 0.019 0.000 3.084 159 K HA 0.291 4.611 4.320 0.001 0.000 0.172 159 K C -0.371 176.207 176.600 -0.036 0.000 1.078 159 K CA -0.584 55.695 56.287 -0.012 0.000 0.875 159 K CB 0.783 33.276 32.500 -0.011 0.000 1.064 159 K HN 0.318 nan 8.250 nan 0.000 0.597 160 D N 1.506 121.878 120.400 -0.048 0.000 2.075 160 D HA -0.051 4.589 4.640 0.001 0.000 0.196 160 D C 0.152 176.365 176.300 -0.145 0.000 0.985 160 D CA 1.263 55.217 54.000 -0.077 0.000 0.834 160 D CB 0.375 41.133 40.800 -0.070 0.000 0.987 160 D HN 0.281 nan 8.370 nan 0.000 0.452 161 R N 0.939 121.286 120.500 -0.255 0.000 2.460 161 R HA 0.208 4.549 4.340 0.001 0.000 0.303 161 R C 1.250 177.404 176.300 -0.242 0.000 0.968 161 R CA -0.705 55.166 56.100 -0.382 0.000 0.889 161 R CB 1.190 30.899 30.300 -0.985 0.000 1.123 161 R HN 0.016 nan 8.270 nan 0.000 0.455 162 I N 1.927 122.405 120.570 -0.153 0.000 2.399 162 I HA -0.280 3.890 4.170 0.001 0.000 0.254 162 I C 0.678 176.774 176.117 -0.035 0.000 1.146 162 I CA 1.433 62.690 61.300 -0.071 0.000 1.412 162 I CB -0.905 37.069 38.000 -0.044 0.000 1.076 162 I HN 0.497 nan 8.210 nan 0.000 0.432 163 N N 0.516 119.195 118.700 -0.035 0.000 2.236 163 N HA 0.277 5.017 4.740 0.001 0.000 0.196 163 N C 0.613 176.210 175.510 0.145 0.000 1.114 163 N CA 0.216 53.308 53.050 0.069 0.000 0.859 163 N CB 0.114 38.680 38.487 0.132 0.000 0.982 163 N HN 0.237 nan 8.380 nan 0.000 0.493 164 A N 0.782 123.649 122.820 0.077 0.000 2.310 164 A HA 0.555 4.876 4.320 0.001 0.000 0.260 164 A C -0.031 177.615 177.584 0.104 0.000 1.112 164 A CA -0.379 51.770 52.037 0.186 0.000 0.804 164 A CB -0.075 18.962 19.000 0.061 0.000 1.081 164 A HN 0.274 nan 8.150 nan 0.000 0.499 165 I N -2.226 118.403 120.570 0.098 0.000 2.406 165 I HA 0.568 4.739 4.170 0.001 0.000 0.290 165 I C -2.903 173.230 176.117 0.026 0.000 0.999 165 I CA -2.681 58.644 61.300 0.041 0.000 1.124 165 I CB 1.550 39.556 38.000 0.010 0.000 1.289 165 I HN 0.136 nan 8.210 nan 0.000 0.441 166 P HA 0.409 nan 4.420 nan 0.000 0.279 166 P C -0.944 176.347 177.300 -0.015 0.000 1.239 166 P CA -0.301 62.791 63.100 -0.014 0.000 0.789 166 P CB 1.240 32.858 31.700 -0.136 0.000 0.933 167 V N 1.839 121.785 119.914 0.054 0.000 2.823 167 V HA 0.285 4.406 4.120 0.001 0.000 0.312 167 V C -0.345 175.779 176.094 0.051 0.000 1.072 167 V CA -0.972 61.340 62.300 0.020 0.000 0.937 167 V CB 1.799 33.619 31.823 -0.005 0.000 1.013 167 V HN 0.433 nan 8.190 nan 0.000 0.430 168 D N 2.457 122.839 120.400 -0.031 0.000 2.533 168 D HA 0.357 4.997 4.640 0.001 0.000 0.236 168 D C 0.279 176.358 176.300 -0.368 0.000 1.137 168 D CA 0.527 54.431 54.000 -0.160 0.000 0.867 168 D CB 0.550 41.284 40.800 -0.109 0.000 1.170 168 D HN 0.940 nan 8.370 nan 0.000 0.474 169 A N 2.494 124.950 122.820 -0.608 0.000 2.276 169 A HA 0.412 4.733 4.320 0.001 0.000 0.300 169 A C -0.074 176.903 177.584 -1.012 0.000 1.235 169 A CA -0.798 50.703 52.037 -0.894 0.000 0.867 169 A CB 0.557 18.791 19.000 -1.276 0.000 1.137 169 A HN 0.459 nan 8.150 nan 0.000 0.527 170 V N 4.155 123.655 119.914 -0.690 0.000 2.219 170 V HA 0.153 4.273 4.120 0.001 0.000 0.267 170 V C 0.518 176.468 176.094 -0.239 0.000 1.266 170 V CA -0.221 61.857 62.300 -0.371 0.000 1.270 170 V CB -1.467 30.260 31.823 -0.160 0.000 1.356 170 V HN 0.825 nan 8.190 nan 0.000 0.490 171 F N 0.835 120.728 119.950 -0.095 0.000 2.014 171 F HA -0.087 4.441 4.527 0.001 0.000 0.295 171 F C 2.071 177.843 175.800 -0.047 0.000 1.145 171 F CA 1.457 59.409 58.000 -0.081 0.000 1.178 171 F CB -0.725 38.231 39.000 -0.074 0.000 0.972 171 F HN 0.404 nan 8.300 nan 0.000 0.476 172 S N 2.196 118.022 115.700 0.209 0.000 2.784 172 S HA -0.064 4.407 4.470 0.001 0.000 0.322 172 S C -1.848 172.801 174.600 0.082 0.000 1.234 172 S CA -0.874 57.398 58.200 0.120 0.000 1.064 172 S CB 0.286 63.554 63.200 0.114 0.000 0.787 172 S HN -0.092 nan 8.310 nan 0.000 0.506 173 P HA 0.167 nan 4.420 nan 0.000 0.249 173 P C -0.740 176.600 177.300 0.067 0.000 1.229 173 P CA 0.063 63.190 63.100 0.045 0.000 0.788 173 P CB 0.318 32.031 31.700 0.021 0.000 1.072 174 V N 1.162 121.122 119.914 0.078 0.000 2.481 174 V HA 0.194 4.315 4.120 0.001 0.000 0.286 174 V C 1.381 177.545 176.094 0.118 0.000 1.042 174 V CA -0.416 61.947 62.300 0.105 0.000 0.928 174 V CB 1.854 33.730 31.823 0.089 0.000 0.986 174 V HN -0.019 nan 8.190 nan 0.000 0.462 175 R N 3.311 123.907 120.500 0.161 0.000 2.048 175 R HA 0.227 4.568 4.340 0.001 0.000 0.221 175 R C 0.822 177.182 176.300 0.101 0.000 1.174 175 R CA 0.762 56.936 56.100 0.123 0.000 0.971 175 R CB -0.209 30.166 30.300 0.125 0.000 0.863 175 R HN 0.810 nan 8.270 nan 0.000 0.439 176 R N 0.087 120.692 120.500 0.176 0.000 2.817 176 R HA 0.576 4.917 4.340 0.001 0.000 0.268 176 R C -1.249 175.241 176.300 0.318 0.000 1.027 176 R CA -0.813 55.366 56.100 0.132 0.000 0.928 176 R CB 1.899 32.165 30.300 -0.057 0.000 1.228 176 R HN -0.063 nan 8.270 nan 0.000 0.469 177 V N -2.285 117.772 119.914 0.238 0.000 2.668 177 V HA 0.907 5.027 4.120 0.001 0.000 0.304 177 V C -0.909 175.340 176.094 0.258 0.000 1.071 177 V CA -0.572 61.888 62.300 0.266 0.000 0.894 177 V CB 1.313 33.187 31.823 0.084 0.000 1.008 177 V HN 1.093 nan 8.190 nan 0.000 0.425 178 A N 5.475 128.536 122.820 0.401 0.000 2.371 178 A HA 1.029 5.349 4.320 0.001 0.000 0.311 178 A C -0.902 176.985 177.584 0.506 0.000 1.068 178 A CA -0.704 51.593 52.037 0.434 0.000 0.744 178 A CB 1.589 20.857 19.000 0.446 0.000 1.239 178 A HN 1.931 nan 8.150 nan 0.000 0.435 179 F N -0.145 119.898 119.950 0.155 0.000 2.601 179 F HA 0.805 5.332 4.527 0.001 0.000 0.309 179 F C -0.673 175.191 175.800 0.107 0.000 1.089 179 F CA -0.970 57.109 58.000 0.132 0.000 0.940 179 F CB 1.590 40.659 39.000 0.115 0.000 1.273 179 F HN 0.514 nan 8.300 nan 0.000 0.450 180 Q N 2.148 121.962 119.800 0.023 0.000 2.372 180 Q HA 0.570 4.910 4.340 0.001 0.000 0.273 180 Q C -1.438 174.504 176.000 -0.098 0.000 1.078 180 Q CA -1.373 54.360 55.803 -0.118 0.000 0.806 180 Q CB 3.688 32.421 28.738 -0.007 0.000 1.332 180 Q HN 0.678 nan 8.270 nan 0.000 0.435 181 V N 0.921 120.752 119.914 -0.138 0.000 2.250 181 V HA 0.300 4.421 4.120 0.001 0.000 0.268 181 V C -0.538 175.534 176.094 -0.037 0.000 1.043 181 V CA -0.763 61.495 62.300 -0.070 0.000 0.814 181 V CB 0.344 32.112 31.823 -0.092 0.000 1.072 181 V HN 0.690 nan 8.190 nan 0.000 0.451 182 E N 1.729 121.923 120.200 -0.010 0.000 2.283 182 E HA 0.433 4.784 4.350 0.001 0.000 0.267 182 E C -0.869 175.735 176.600 0.007 0.000 1.045 182 E CA -0.793 55.605 56.400 -0.002 0.000 0.884 182 E CB 0.983 30.686 29.700 0.005 0.000 1.106 182 E HN 0.512 nan 8.360 nan 0.000 0.408 183 D N 0.918 121.322 120.400 0.006 0.000 2.304 183 D HA 0.186 4.826 4.640 0.001 0.000 0.250 183 D C -0.380 175.928 176.300 0.014 0.000 1.107 183 D CA 0.138 54.144 54.000 0.011 0.000 0.885 183 D CB 1.340 42.144 40.800 0.007 0.000 1.192 183 D HN 0.260 nan 8.370 nan 0.000 0.436 184 T N 0.555 115.120 114.554 0.018 0.000 2.900 184 T HA 0.409 4.759 4.350 0.001 0.000 0.295 184 T C -0.586 174.124 174.700 0.018 0.000 1.044 184 T CA -0.999 61.112 62.100 0.018 0.000 0.995 184 T CB 1.627 70.509 68.868 0.023 0.000 1.072 184 T HN 0.201 nan 8.240 nan 0.000 0.473 185 R N 3.154 123.662 120.500 0.014 0.000 2.500 185 R HA 0.654 4.995 4.340 0.001 0.000 0.277 185 R C -1.410 174.899 176.300 0.015 0.000 1.026 185 R CA -0.816 55.292 56.100 0.013 0.000 1.058 185 R CB 0.859 31.165 30.300 0.010 0.000 1.078 185 R HN 0.720 nan 8.270 nan 0.000 0.509 186 L N 4.195 125.427 121.223 0.015 0.000 2.666 186 L HA 0.292 4.633 4.340 0.001 0.000 0.258 186 L C 0.656 177.534 176.870 0.013 0.000 0.991 186 L CA 0.354 55.203 54.840 0.015 0.000 0.916 186 L CB 1.195 43.266 42.059 0.020 0.000 1.199 186 L HN 0.958 nan 8.230 nan 0.000 0.439 187 G N 2.935 111.742 108.800 0.011 0.000 2.689 187 G HA2 -0.486 3.475 3.960 0.001 0.000 0.371 187 G HA3 -0.486 3.475 3.960 0.001 0.000 0.371 187 G C 0.666 175.572 174.900 0.010 0.000 1.062 187 G CA 1.465 46.571 45.100 0.009 0.000 0.873 187 G HN 0.744 nan 8.290 nan 0.000 0.697 188 Q N 0.681 120.487 119.800 0.010 0.000 1.954 188 Q HA -0.172 4.169 4.340 0.001 0.000 0.215 188 Q C 1.847 177.853 176.000 0.011 0.000 1.026 188 Q CA 2.499 58.308 55.803 0.010 0.000 0.881 188 Q CB -0.234 28.511 28.738 0.011 0.000 0.977 188 Q HN 0.862 nan 8.270 nan 0.000 0.416 189 R N -0.785 119.722 120.500 0.013 0.000 2.598 189 R HA 0.449 4.790 4.340 0.001 0.000 0.279 189 R C 0.066 176.375 176.300 0.014 0.000 0.984 189 R CA -0.119 55.989 56.100 0.014 0.000 0.999 189 R CB 1.099 31.409 30.300 0.017 0.000 1.114 189 R HN -0.078 nan 8.270 nan 0.000 0.493 190 T N -0.513 114.049 114.554 0.013 0.000 2.971 190 T HA -0.050 4.301 4.350 0.001 0.000 0.252 190 T C 0.090 174.798 174.700 0.014 0.000 1.022 190 T CA 0.063 62.170 62.100 0.013 0.000 0.980 190 T CB 0.081 68.954 68.868 0.009 0.000 1.044 190 T HN 0.758 nan 8.240 nan 0.000 0.501 191 D N 2.743 123.151 120.400 0.014 0.000 2.662 191 D HA 0.096 4.737 4.640 0.001 0.000 0.228 191 D C -0.117 176.196 176.300 0.022 0.000 1.093 191 D CA 0.098 54.106 54.000 0.013 0.000 1.075 191 D CB -0.266 40.539 40.800 0.009 0.000 1.122 191 D HN 0.340 nan 8.370 nan 0.000 0.475 192 L N 0.431 121.670 121.223 0.027 0.000 2.333 192 L HA 0.365 4.705 4.340 0.001 0.000 0.269 192 L C -0.108 176.789 176.870 0.044 0.000 1.010 192 L CA -1.134 53.731 54.840 0.041 0.000 0.818 192 L CB 1.935 44.019 42.059 0.041 0.000 1.306 192 L HN -0.087 nan 8.230 nan 0.000 0.430 193 D N 1.622 122.061 120.400 0.065 0.000 2.177 193 D HA 0.283 4.924 4.640 0.001 0.000 0.247 193 D C -0.409 175.931 176.300 0.068 0.000 1.063 193 D CA -0.088 53.953 54.000 0.069 0.000 0.867 193 D CB 1.437 42.303 40.800 0.109 0.000 1.168 193 D HN 0.149 nan 8.370 nan 0.000 0.445 194 K N 3.575 124.008 120.400 0.055 0.000 2.621 194 K HA 0.240 4.560 4.320 0.001 0.000 0.233 194 K C -1.491 175.147 176.600 0.064 0.000 0.972 194 K CA -0.803 55.517 56.287 0.055 0.000 0.988 194 K CB 0.772 33.295 32.500 0.037 0.000 1.187 194 K HN 0.298 nan 8.250 nan 0.000 0.471 195 L N 4.706 125.984 121.223 0.092 0.000 2.283 195 L HA 0.314 4.655 4.340 0.001 0.000 0.287 195 L C -0.557 176.395 176.870 0.137 0.000 1.073 195 L CA 0.362 55.274 54.840 0.120 0.000 0.822 195 L CB 0.810 42.962 42.059 0.156 0.000 1.186 195 L HN 0.576 nan 8.230 nan 0.000 0.436 196 T N 4.251 118.883 114.554 0.130 0.000 2.809 196 T HA 0.532 4.883 4.350 0.001 0.000 0.296 196 T C -0.559 174.264 174.700 0.205 0.000 1.015 196 T CA -0.619 61.561 62.100 0.133 0.000 0.954 196 T CB 0.770 69.683 68.868 0.075 0.000 0.950 196 T HN 0.706 nan 8.240 nan 0.000 0.450 197 L N 4.400 125.778 121.223 0.258 0.000 2.356 197 L HA 0.742 5.082 4.340 0.001 0.000 0.277 197 L C -0.337 176.726 176.870 0.320 0.000 0.996 197 L CA -1.082 53.944 54.840 0.309 0.000 0.822 197 L CB 1.480 43.718 42.059 0.298 0.000 1.256 197 L HN 0.813 nan 8.230 nan 0.000 0.413 198 R N 4.156 124.814 120.500 0.265 0.000 2.460 198 R HA 0.760 5.101 4.340 0.001 0.000 0.303 198 R C -1.501 174.802 176.300 0.005 0.000 0.968 198 R CA -0.766 55.413 56.100 0.133 0.000 0.889 198 R CB 1.679 32.077 30.300 0.163 0.000 1.123 198 R HN 0.529 nan 8.270 nan 0.000 0.455 199 I N 0.970 121.476 120.570 -0.106 0.000 2.740 199 I HA 0.454 4.624 4.170 0.001 0.000 0.303 199 I C -0.628 175.281 176.117 -0.348 0.000 1.044 199 I CA -0.674 60.587 61.300 -0.065 0.000 1.064 199 I CB 1.724 39.789 38.000 0.110 0.000 1.249 199 I HN 0.484 nan 8.210 nan 0.000 0.433 200 W N 3.177 124.562 121.300 0.142 0.000 2.600 200 W HA 0.574 5.235 4.660 0.001 0.000 0.325 200 W C -0.940 175.623 176.519 0.073 0.000 1.034 200 W CA -0.504 56.893 57.345 0.088 0.000 1.226 200 W CB 2.475 31.936 29.460 0.002 0.000 1.379 200 W HN 0.372 nan 8.180 nan 0.000 0.466 201 T N 0.363 115.049 114.554 0.221 0.000 2.908 201 T HA 0.079 4.430 4.350 0.001 0.000 0.290 201 T C 0.915 175.695 174.700 0.133 0.000 1.034 201 T CA -0.549 61.639 62.100 0.148 0.000 1.010 201 T CB 2.018 70.945 68.868 0.098 0.000 1.068 201 T HN 0.401 nan 8.240 nan 0.000 0.481 202 D N 0.043 120.500 120.400 0.094 0.000 2.269 202 D HA 0.122 4.762 4.640 0.001 0.000 0.208 202 D C 1.542 177.878 176.300 0.060 0.000 0.963 202 D CA 1.225 55.268 54.000 0.072 0.000 0.864 202 D CB -0.234 40.594 40.800 0.047 0.000 0.936 202 D HN 0.921 nan 8.370 nan 0.000 0.505 203 G N -0.504 108.329 108.800 0.055 0.000 2.545 203 G HA2 -0.291 3.669 3.960 0.001 0.000 0.195 203 G HA3 -0.291 3.669 3.960 0.001 0.000 0.195 203 G C 1.153 176.070 174.900 0.028 0.000 1.009 203 G CA 0.697 45.824 45.100 0.045 0.000 0.703 203 G HN 0.421 nan 8.290 nan 0.000 0.479 204 S N -0.145 115.564 115.700 0.016 0.000 2.380 204 S HA 0.083 4.554 4.470 0.001 0.000 0.229 204 S C 1.281 175.883 174.600 0.003 0.000 1.043 204 S CA 3.152 61.350 58.200 -0.004 0.000 1.038 204 S CB -0.447 62.739 63.200 -0.024 0.000 0.872 204 S HN 2.028 nan 8.310 nan 0.000 0.456 205 V N -2.935 116.988 119.914 0.014 0.000 3.181 205 V HA 0.714 4.834 4.120 0.001 0.000 0.308 205 V C -0.174 175.939 176.094 0.032 0.000 1.214 205 V CA -0.599 61.711 62.300 0.016 0.000 1.053 205 V CB 1.142 32.969 31.823 0.006 0.000 1.069 205 V HN 0.076 nan 8.190 nan 0.000 0.441 206 T N 0.930 115.505 114.554 0.034 0.000 2.922 206 T HA 0.536 4.886 4.350 0.001 0.000 0.285 206 T C -1.857 172.880 174.700 0.062 0.000 1.005 206 T CA -1.380 60.751 62.100 0.052 0.000 1.061 206 T CB 1.595 70.496 68.868 0.054 0.000 1.007 206 T HN 0.752 nan 8.240 nan 0.000 0.502 207 P HA -0.052 nan 4.420 nan 0.000 0.217 207 P C 1.415 178.751 177.300 0.060 0.000 1.148 207 P CA 0.457 63.634 63.100 0.128 0.000 0.828 207 P CB 0.123 31.977 31.700 0.255 0.000 0.783 208 L N -0.263 121.040 121.223 0.133 0.000 2.056 208 L HA -0.139 4.201 4.340 0.001 0.000 0.207 208 L C 2.052 178.903 176.870 -0.032 0.000 1.078 208 L CA 1.918 56.786 54.840 0.047 0.000 0.749 208 L CB -0.979 41.177 42.059 0.161 0.000 0.901 208 L HN -0.082 nan 8.230 nan 0.000 0.433 209 E N -0.677 119.522 120.200 -0.003 0.000 2.047 209 E HA -0.170 4.180 4.350 0.001 0.000 0.191 209 E C 2.235 178.809 176.600 -0.043 0.000 0.987 209 E CA 1.138 57.527 56.400 -0.019 0.000 0.799 209 E CB -0.405 29.294 29.700 -0.003 0.000 0.752 209 E HN 0.574 nan 8.360 nan 0.000 0.449 210 A N 1.292 124.089 122.820 -0.038 0.000 1.892 210 A HA -0.219 4.101 4.320 0.001 0.000 0.218 210 A C 2.185 179.718 177.584 -0.085 0.000 1.188 210 A CA 1.324 53.334 52.037 -0.046 0.000 0.631 210 A CB -0.731 18.256 19.000 -0.022 0.000 0.822 210 A HN 0.221 nan 8.150 nan 0.000 0.447 211 L N 0.378 121.516 121.223 -0.141 0.000 1.956 211 L HA -0.249 4.091 4.340 0.001 0.000 0.216 211 L C 2.003 178.780 176.870 -0.155 0.000 1.073 211 L CA 2.640 57.361 54.840 -0.197 0.000 0.762 211 L CB -1.121 40.717 42.059 -0.368 0.000 0.889 211 L HN 0.548 nan 8.230 nan 0.000 0.433 212 N N -1.434 117.180 118.700 -0.143 0.000 2.021 212 N HA -0.326 4.414 4.740 0.001 0.000 0.198 212 N C 1.851 177.305 175.510 -0.093 0.000 1.041 212 N CA 1.751 54.729 53.050 -0.119 0.000 0.862 212 N CB -0.173 38.261 38.487 -0.088 0.000 1.048 212 N HN 0.374 nan 8.380 nan 0.000 0.427 213 Q N 0.425 120.181 119.800 -0.073 0.000 2.082 213 Q HA -0.238 4.103 4.340 0.001 0.000 0.211 213 Q C 1.953 177.916 176.000 -0.062 0.000 1.002 213 Q CA 2.195 57.965 55.803 -0.056 0.000 0.868 213 Q CB -0.471 28.240 28.738 -0.044 0.000 0.931 213 Q HN 0.471 nan 8.270 nan 0.000 0.414 214 A N -0.262 122.513 122.820 -0.074 0.000 1.837 214 A HA -0.242 4.078 4.320 0.001 0.000 0.216 214 A C 2.232 179.765 177.584 -0.086 0.000 1.210 214 A CA 2.738 54.727 52.037 -0.080 0.000 0.632 214 A CB -1.663 17.283 19.000 -0.089 0.000 0.843 214 A HN 0.537 nan 8.150 nan 0.000 0.448 215 V N -0.840 119.015 119.914 -0.100 0.000 2.363 215 V HA -0.346 3.774 4.120 0.001 0.000 0.254 215 V C 2.264 178.308 176.094 -0.084 0.000 1.074 215 V CA 3.169 65.409 62.300 -0.101 0.000 1.069 215 V CB -1.228 30.517 31.823 -0.130 0.000 0.659 215 V HN 0.704 nan 8.190 nan 0.000 0.455 216 E N 1.661 121.815 120.200 -0.076 0.000 2.017 216 E HA -0.192 4.159 4.350 0.001 0.000 0.193 216 E C 1.929 178.509 176.600 -0.034 0.000 0.997 216 E CA 2.452 58.817 56.400 -0.058 0.000 0.804 216 E CB -0.786 28.883 29.700 -0.053 0.000 0.757 216 E HN 0.683 nan 8.360 nan 0.000 0.448 217 I N 0.454 121.009 120.570 -0.024 0.000 2.248 217 I HA -0.246 3.925 4.170 0.001 0.000 0.248 217 I C 2.556 178.684 176.117 0.017 0.000 1.107 217 I CA 1.002 62.316 61.300 0.025 0.000 1.373 217 I CB -0.428 37.565 38.000 -0.011 0.000 1.055 217 I HN 0.204 nan 8.210 nan 0.000 0.418 218 L N 0.817 121.996 121.223 -0.073 0.000 1.976 218 L HA -0.212 4.128 4.340 0.001 0.000 0.209 218 L C 2.810 179.668 176.870 -0.020 0.000 1.071 218 L CA 1.733 56.515 54.840 -0.096 0.000 0.746 218 L CB -0.466 41.541 42.059 -0.087 0.000 0.890 218 L HN 0.047 nan 8.230 nan 0.000 0.432 219 R N -0.479 120.001 120.500 -0.035 0.000 2.112 219 R HA -0.287 4.054 4.340 0.001 0.000 0.242 219 R C 2.292 178.554 176.300 -0.063 0.000 1.137 219 R CA 2.166 58.238 56.100 -0.047 0.000 0.944 219 R CB -0.426 29.837 30.300 -0.062 0.000 0.857 219 R HN 0.423 nan 8.270 nan 0.000 0.435 220 E N -0.603 119.567 120.200 -0.050 0.000 2.136 220 E HA -0.249 4.102 4.350 0.001 0.000 0.202 220 E C 1.750 178.180 176.600 -0.283 0.000 1.019 220 E CA 2.038 58.348 56.400 -0.150 0.000 0.819 220 E CB -0.112 29.570 29.700 -0.030 0.000 0.739 220 E HN 0.455 nan 8.360 nan 0.000 0.458 221 H N -0.762 118.217 119.070 -0.153 0.000 2.395 221 H HA 0.047 4.604 4.556 0.001 0.000 0.299 221 H C 1.895 177.088 175.328 -0.225 0.000 1.070 221 H CA 1.236 57.270 56.048 -0.022 0.000 1.356 221 H CB -0.131 29.631 29.762 -0.000 0.000 1.401 221 H HN 0.149 nan 8.280 nan 0.000 0.524 222 L N -0.233 120.922 121.223 -0.114 0.000 2.127 222 L HA -0.215 4.125 4.340 0.001 0.000 0.211 222 L C 2.111 178.874 176.870 -0.179 0.000 1.089 222 L CA 1.520 56.253 54.840 -0.179 0.000 0.757 222 L CB -0.481 41.552 42.059 -0.044 0.000 0.899 222 L HN 0.350 nan 8.230 nan 0.000 0.434 223 T N -1.482 112.940 114.554 -0.219 0.000 2.777 223 T HA -0.194 4.156 4.350 0.001 0.000 0.266 223 T C 1.488 176.106 174.700 -0.137 0.000 1.040 223 T CA 1.056 63.037 62.100 -0.199 0.000 1.141 223 T CB -0.359 68.315 68.868 -0.322 0.000 0.868 223 T HN 0.221 nan 8.240 nan 0.000 0.444 224 Y N 0.401 120.606 120.300 -0.158 0.000 2.738 224 Y HA -0.000 4.550 4.550 0.001 0.000 0.293 224 Y C 1.366 177.262 175.900 -0.007 0.000 1.156 224 Y CA 0.018 58.039 58.100 -0.132 0.000 1.410 224 Y CB -1.314 37.015 38.460 -0.218 0.000 0.966 224 Y HN 0.350 nan 8.280 nan 0.000 0.568 225 F N -1.706 118.316 119.950 0.120 0.000 2.664 225 F HA 0.001 4.529 4.527 0.001 0.000 0.301 225 F C 2.137 177.967 175.800 0.049 0.000 1.126 225 F CA -0.256 57.790 58.000 0.076 0.000 1.373 225 F CB 0.157 39.192 39.000 0.059 0.000 1.042 225 F HN 0.012 nan 8.300 nan 0.000 0.535 226 S N 0.531 116.358 115.700 0.212 0.000 2.325 226 S HA -0.043 4.428 4.470 0.001 0.000 0.213 226 S C 0.754 175.410 174.600 0.094 0.000 1.031 226 S CA 0.628 58.901 58.200 0.123 0.000 0.984 226 S CB -0.211 63.033 63.200 0.074 0.000 0.939 226 S HN 0.308 nan 8.310 nan 0.000 0.438 227 N N 2.480 121.233 118.700 0.088 0.000 2.420 227 N HA 0.324 5.064 4.740 0.001 0.000 0.249 227 N C -2.560 172.985 175.510 0.059 0.000 1.033 227 N CA -1.099 51.989 53.050 0.062 0.000 0.944 227 N CB 1.168 39.686 38.487 0.051 0.000 1.113 227 N HN 0.361 nan 8.380 nan 0.000 0.502 228 P HA 0.149 nan 4.420 nan 0.000 0.274 228 P C -0.489 176.827 177.300 0.026 0.000 1.260 228 P CA -0.099 63.020 63.100 0.032 0.000 0.793 228 P CB 0.824 32.536 31.700 0.020 0.000 1.048 229 Q N 0.000 119.812 119.800 0.020 0.000 2.315 229 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 229 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 229 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481