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 1gq3_1_B DATA FIRST_RESID 2 DATA SEQUENCE NPLYQKHIIS INDLSRDDLN LVLATAAKLK ANPQPELLKH KVIASCFFEA DATA SEQUENCE STRTRLSFET SMHRLGASVV GFSDSANTSX XXXXXXLADT ISVISTYVDA DATA SEQUENCE IVMAHPQEGA ARLATEFSGN VPVLNAGDGS NQHPTQTLLD LFTIQETQGR DATA SEQUENCE LDNLHVAMVG DLKYGRTVHS LTQALAKFDG NRFYFIAPDA LAMPQYILDM DATA SEQUENCE LDEKGIAWSL HSSIEEVMAE VDILYMTRVQ XXXXXXXXXX XXXXXFVLRA DATA SEQUENCE SDLHNAKANM KVLHPLPRVD EIATDVDKTP HAWYFQQAGN GIFARQALLA DATA SEQUENCE LVLNR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.554 175.510 0.073 0.000 1.280 2 N CA 0.000 53.068 53.050 0.029 0.000 0.885 2 N CB 0.000 38.515 38.487 0.047 0.000 1.341 3 P HA 0.005 nan 4.420 nan 0.000 0.225 3 P C 0.743 178.090 177.300 0.079 0.000 1.148 3 P CA 0.861 64.000 63.100 0.064 0.000 0.779 3 P CB 0.356 32.085 31.700 0.047 0.000 0.780 4 L N -2.899 118.382 121.223 0.096 0.000 2.477 4 L HA 0.121 4.461 4.340 -0.001 0.000 0.220 4 L C 1.156 178.084 176.870 0.097 0.000 1.106 4 L CA -0.481 54.409 54.840 0.085 0.000 0.851 4 L CB -0.600 41.509 42.059 0.082 0.000 0.994 4 L HN -0.091 nan 8.230 nan 0.000 0.462 5 Y N 3.090 123.391 120.300 0.002 0.000 2.944 5 Y HA -0.236 4.314 4.550 -0.001 0.000 0.340 5 Y C 0.879 176.761 175.900 -0.029 0.000 1.275 5 Y CA 0.295 58.391 58.100 -0.006 0.000 1.590 5 Y CB 0.240 38.699 38.460 -0.003 0.000 1.218 5 Y HN 0.223 nan 8.280 nan 0.000 0.576 6 Q N 1.524 120.987 119.800 -0.562 0.000 2.480 6 Q HA -0.284 4.056 4.340 -0.001 0.000 0.265 6 Q C -0.643 175.162 176.000 -0.326 0.000 1.072 6 Q CA 1.096 56.591 55.803 -0.513 0.000 1.018 6 Q CB -1.135 27.239 28.738 -0.606 0.000 1.433 6 Q HN 0.487 nan 8.270 nan 0.000 0.513 7 K N 0.364 120.638 120.400 -0.209 0.000 2.110 7 K HA 0.410 4.730 4.320 -0.001 0.000 0.263 7 K C -0.414 176.086 176.600 -0.166 0.000 0.975 7 K CA -0.527 55.646 56.287 -0.190 0.000 0.895 7 K CB 0.619 33.084 32.500 -0.058 0.000 1.060 7 K HN 0.186 nan 8.250 nan 0.000 0.448 8 H N 1.910 120.969 119.070 -0.017 0.000 2.732 8 H HA 0.214 4.769 4.556 -0.001 0.000 0.351 8 H C -0.077 175.259 175.328 0.014 0.000 1.090 8 H CA -0.195 55.846 56.048 -0.010 0.000 1.431 8 H CB 0.669 30.421 29.762 -0.018 0.000 1.447 8 H HN 0.194 nan 8.280 nan 0.000 0.582 9 I N 5.033 125.700 120.570 0.160 0.000 2.557 9 I HA 0.006 4.176 4.170 -0.001 0.000 0.277 9 I C 0.234 176.420 176.117 0.115 0.000 1.106 9 I CA -0.078 61.297 61.300 0.125 0.000 1.180 9 I CB 0.221 38.299 38.000 0.129 0.000 1.392 9 I HN 0.666 nan 8.210 nan 0.000 0.506 10 I N 1.275 121.902 120.570 0.095 0.000 2.429 10 I HA 0.078 4.248 4.170 -0.001 0.000 0.247 10 I C 1.100 177.267 176.117 0.083 0.000 1.099 10 I CA 0.942 62.284 61.300 0.070 0.000 1.422 10 I CB -0.227 37.794 38.000 0.034 0.000 1.112 10 I HN 0.356 nan 8.210 nan 0.000 0.430 11 S N -0.199 115.548 115.700 0.080 0.000 2.547 11 S HA 0.404 4.873 4.470 -0.001 0.000 0.281 11 S C 0.562 175.212 174.600 0.083 0.000 1.118 11 S CA -0.570 57.679 58.200 0.082 0.000 0.947 11 S CB 1.587 64.825 63.200 0.064 0.000 1.053 11 S HN 0.077 nan 8.310 nan 0.000 0.482 12 I N 4.959 125.582 120.570 0.088 0.000 2.335 12 I HA -0.116 4.053 4.170 -0.001 0.000 0.251 12 I C 1.566 177.730 176.117 0.078 0.000 1.129 12 I CA 1.763 63.115 61.300 0.086 0.000 1.402 12 I CB -0.598 37.453 38.000 0.084 0.000 1.069 12 I HN 0.745 nan 8.210 nan 0.000 0.424 13 N N 0.700 119.442 118.700 0.070 0.000 2.272 13 N HA -0.166 4.574 4.740 -0.001 0.000 0.185 13 N C 1.045 176.585 175.510 0.050 0.000 1.014 13 N CA 1.288 54.374 53.050 0.059 0.000 0.870 13 N CB -0.259 38.262 38.487 0.055 0.000 0.975 13 N HN 0.363 nan 8.380 nan 0.000 0.433 14 D N -0.114 120.317 120.400 0.052 0.000 2.371 14 D HA -0.014 4.626 4.640 -0.001 0.000 0.234 14 D C -0.455 175.874 176.300 0.048 0.000 1.049 14 D CA 0.447 54.474 54.000 0.046 0.000 0.907 14 D CB 0.032 40.861 40.800 0.050 0.000 0.891 14 D HN 0.128 nan 8.370 nan 0.000 0.531 15 L N 0.904 122.160 121.223 0.055 0.000 2.296 15 L HA 0.192 4.531 4.340 -0.001 0.000 0.286 15 L C 0.576 177.471 176.870 0.042 0.000 1.023 15 L CA -0.895 53.979 54.840 0.058 0.000 0.812 15 L CB 1.637 43.745 42.059 0.081 0.000 1.223 15 L HN -0.180 nan 8.230 nan 0.000 0.421 16 S N 3.767 119.482 115.700 0.026 0.000 2.632 16 S HA 0.353 4.822 4.470 -0.001 0.000 0.267 16 S C 1.298 175.885 174.600 -0.022 0.000 1.276 16 S CA -0.432 57.765 58.200 -0.006 0.000 0.998 16 S CB 0.987 64.181 63.200 -0.010 0.000 0.953 16 S HN 0.689 nan 8.310 nan 0.000 0.547 17 R N 0.675 121.110 120.500 -0.109 0.000 2.103 17 R HA -0.175 4.165 4.340 -0.001 0.000 0.242 17 R C 1.128 177.386 176.300 -0.071 0.000 1.142 17 R CA 2.257 58.222 56.100 -0.225 0.000 0.960 17 R CB -0.694 29.317 30.300 -0.483 0.000 0.858 17 R HN 0.802 nan 8.270 nan 0.000 0.439 18 D N 0.428 120.803 120.400 -0.042 0.000 2.117 18 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 18 D C 1.423 177.750 176.300 0.046 0.000 0.987 18 D CA 1.222 55.227 54.000 0.008 0.000 0.829 18 D CB -0.263 40.538 40.800 0.002 0.000 0.961 18 D HN 0.319 nan 8.370 nan 0.000 0.460 19 D N 0.890 121.316 120.400 0.044 0.000 2.123 19 D HA -0.108 4.531 4.640 -0.001 0.000 0.196 19 D C 2.467 178.825 176.300 0.097 0.000 0.992 19 D CA 0.422 54.461 54.000 0.065 0.000 0.833 19 D CB -0.365 40.471 40.800 0.059 0.000 0.954 19 D HN 0.248 nan 8.370 nan 0.000 0.455 20 L N 0.876 122.172 121.223 0.122 0.000 2.012 20 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 20 L C 2.172 179.162 176.870 0.201 0.000 1.073 20 L CA 0.927 55.879 54.840 0.187 0.000 0.748 20 L CB -0.528 41.704 42.059 0.288 0.000 0.891 20 L HN -0.012 nan 8.230 nan 0.000 0.431 21 N N 0.278 119.096 118.700 0.197 0.000 2.104 21 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 21 N C 1.809 177.402 175.510 0.137 0.000 1.024 21 N CA 1.264 54.422 53.050 0.180 0.000 0.853 21 N CB -0.462 38.116 38.487 0.152 0.000 1.008 21 N HN 0.176 nan 8.380 nan 0.000 0.424 22 L N 1.069 122.358 121.223 0.111 0.000 2.042 22 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 22 L C 2.017 178.947 176.870 0.101 0.000 1.076 22 L CA 1.319 56.215 54.840 0.093 0.000 0.749 22 L CB -0.596 41.509 42.059 0.077 0.000 0.893 22 L HN -0.095 nan 8.230 nan 0.000 0.432 23 V N -0.653 119.327 119.914 0.111 0.000 2.261 23 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 23 V C 2.552 178.722 176.094 0.126 0.000 1.047 23 V CA 1.651 64.014 62.300 0.105 0.000 1.015 23 V CB -0.692 31.195 31.823 0.107 0.000 0.642 23 V HN 0.360 nan 8.190 nan 0.000 0.446 24 L N 0.483 121.813 121.223 0.179 0.000 2.079 24 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 24 L C 2.581 179.609 176.870 0.265 0.000 1.081 24 L CA 2.322 57.330 54.840 0.281 0.000 0.752 24 L CB -1.526 40.691 42.059 0.262 0.000 0.896 24 L HN 0.327 nan 8.230 nan 0.000 0.433 25 A N -1.554 121.369 122.820 0.172 0.000 1.898 25 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 25 A C 2.343 179.996 177.584 0.116 0.000 1.181 25 A CA 2.077 54.196 52.037 0.136 0.000 0.620 25 A CB -0.919 18.140 19.000 0.099 0.000 0.819 25 A HN 0.430 nan 8.150 nan 0.000 0.442 26 T N 0.437 115.048 114.554 0.095 0.000 2.821 26 T HA 0.021 4.370 4.350 -0.001 0.000 0.267 26 T C 2.202 176.935 174.700 0.055 0.000 1.046 26 T CA 1.377 63.519 62.100 0.069 0.000 1.139 26 T CB -0.432 68.472 68.868 0.061 0.000 0.871 26 T HN 0.578 nan 8.240 nan 0.000 0.454 27 A N 1.811 124.656 122.820 0.042 0.000 1.865 27 A HA 0.080 4.399 4.320 -0.001 0.000 0.217 27 A C 2.703 180.279 177.584 -0.012 0.000 1.191 27 A CA 1.969 53.961 52.037 -0.075 0.000 0.623 27 A CB -1.292 17.488 19.000 -0.366 0.000 0.826 27 A HN 0.511 nan 8.150 nan 0.000 0.444 28 A N -0.587 122.371 122.820 0.231 0.000 1.940 28 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 28 A C 2.130 179.752 177.584 0.063 0.000 1.176 28 A CA 1.942 54.126 52.037 0.244 0.000 0.631 28 A CB -0.459 18.692 19.000 0.251 0.000 0.814 28 A HN 0.554 nan 8.150 nan 0.000 0.446 29 K N -0.573 119.861 120.400 0.057 0.000 2.009 29 K HA -0.086 4.233 4.320 -0.001 0.000 0.210 29 K C 1.942 178.549 176.600 0.012 0.000 1.049 29 K CA 1.519 57.825 56.287 0.031 0.000 0.929 29 K CB -0.406 32.117 32.500 0.039 0.000 0.714 29 K HN 0.497 nan 8.250 nan 0.000 0.440 30 L N 0.971 122.205 121.223 0.019 0.000 2.012 30 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 30 L C 2.612 179.486 176.870 0.005 0.000 1.073 30 L CA 1.412 56.276 54.840 0.040 0.000 0.748 30 L CB -0.398 41.713 42.059 0.087 0.000 0.891 30 L HN 0.204 nan 8.230 nan 0.000 0.431 31 K N 0.095 120.405 120.400 -0.149 0.000 2.147 31 K HA -0.176 4.143 4.320 -0.001 0.000 0.205 31 K C 1.990 178.457 176.600 -0.221 0.000 1.049 31 K CA 1.287 57.289 56.287 -0.475 0.000 0.936 31 K CB 0.009 31.935 32.500 -0.957 0.000 0.722 31 K HN 0.300 nan 8.250 nan 0.000 0.446 32 A N 0.643 123.400 122.820 -0.105 0.000 1.903 32 A HA 0.029 4.348 4.320 -0.001 0.000 0.213 32 A C 0.361 177.932 177.584 -0.022 0.000 1.185 32 A CA 0.774 52.779 52.037 -0.052 0.000 0.628 32 A CB 0.085 19.071 19.000 -0.024 0.000 0.830 32 A HN 0.308 nan 8.150 nan 0.000 0.446 33 N N 0.646 119.342 118.700 -0.007 0.000 2.609 33 N HA 0.307 5.046 4.740 -0.001 0.000 0.268 33 N C -3.262 172.263 175.510 0.026 0.000 1.106 33 N CA -0.982 52.074 53.050 0.011 0.000 0.823 33 N CB 1.665 40.158 38.487 0.011 0.000 1.263 33 N HN 0.073 nan 8.380 nan 0.000 0.533 34 P HA 0.069 nan 4.420 nan 0.000 0.269 34 P C -0.501 176.825 177.300 0.043 0.000 1.215 34 P CA 0.037 63.172 63.100 0.057 0.000 0.780 34 P CB 0.809 32.553 31.700 0.073 0.000 0.898 35 Q N 2.620 122.447 119.800 0.045 0.000 2.907 35 Q HA 0.188 4.528 4.340 -0.001 0.000 0.262 35 Q C -1.892 174.126 176.000 0.030 0.000 0.997 35 Q CA -1.580 54.243 55.803 0.032 0.000 0.797 35 Q CB 1.385 30.140 28.738 0.030 0.000 1.228 35 Q HN 0.364 nan 8.270 nan 0.000 0.466 36 P HA -0.152 nan 4.420 nan 0.000 0.221 36 P C 0.515 177.823 177.300 0.013 0.000 1.145 36 P CA 1.333 64.450 63.100 0.027 0.000 0.795 36 P CB 0.514 32.229 31.700 0.025 0.000 0.775 37 E N -1.478 118.722 120.200 -0.000 0.000 2.526 37 E HA 0.089 4.438 4.350 -0.001 0.000 0.208 37 E C 1.632 178.212 176.600 -0.032 0.000 0.997 37 E CA -0.393 55.991 56.400 -0.026 0.000 0.961 37 E CB -0.377 29.299 29.700 -0.039 0.000 1.030 37 E HN 0.120 nan 8.360 nan 0.000 0.483 38 L N 0.780 121.999 121.223 -0.006 0.000 2.021 38 L HA -0.181 4.158 4.340 -0.001 0.000 0.215 38 L C 1.586 178.456 176.870 -0.001 0.000 1.074 38 L CA 1.908 56.750 54.840 0.003 0.000 0.760 38 L CB -0.249 41.823 42.059 0.022 0.000 0.889 38 L HN 0.109 nan 8.230 nan 0.000 0.433 39 L N -1.046 120.178 121.223 0.001 0.000 2.928 39 L HA 0.111 4.451 4.340 -0.001 0.000 0.246 39 L C 1.850 178.709 176.870 -0.017 0.000 1.239 39 L CA -0.175 54.670 54.840 0.007 0.000 1.035 39 L CB -0.381 41.693 42.059 0.024 0.000 1.360 39 L HN 0.218 nan 8.230 nan 0.000 0.529 40 K N 0.823 121.174 120.400 -0.081 0.000 2.117 40 K HA -0.258 4.061 4.320 -0.001 0.000 0.215 40 K C 0.810 177.326 176.600 -0.139 0.000 1.053 40 K CA 2.007 58.188 56.287 -0.177 0.000 0.935 40 K CB -0.116 32.169 32.500 -0.357 0.000 0.719 40 K HN 0.558 nan 8.250 nan 0.000 0.460 41 H N -0.390 118.701 119.070 0.034 0.000 2.524 41 H HA 0.167 4.723 4.556 -0.001 0.000 0.299 41 H C -0.527 174.820 175.328 0.031 0.000 1.074 41 H CA -0.657 55.410 56.048 0.032 0.000 1.115 41 H CB 0.527 30.307 29.762 0.030 0.000 1.522 41 H HN -0.044 nan 8.280 nan 0.000 0.543 42 K N 1.416 121.886 120.400 0.118 0.000 2.123 42 K HA 0.421 4.741 4.320 -0.001 0.000 0.259 42 K C -0.542 176.095 176.600 0.061 0.000 0.960 42 K CA -0.801 55.534 56.287 0.080 0.000 0.872 42 K CB 2.980 35.512 32.500 0.054 0.000 1.079 42 K HN -0.108 nan 8.250 nan 0.000 0.440 43 V N 3.952 123.897 119.914 0.051 0.000 2.407 43 V HA 0.435 4.555 4.120 -0.001 0.000 0.291 43 V C -0.107 176.002 176.094 0.025 0.000 1.018 43 V CA -0.783 61.540 62.300 0.039 0.000 0.842 43 V CB 1.142 32.994 31.823 0.048 0.000 0.996 43 V HN 0.595 nan 8.190 nan 0.000 0.426 44 I N 3.496 124.066 120.570 0.000 0.000 2.441 44 I HA 0.740 4.910 4.170 -0.001 0.000 0.295 44 I C 0.478 176.572 176.117 -0.038 0.000 0.994 44 I CA -0.734 60.554 61.300 -0.019 0.000 1.144 44 I CB 2.030 40.010 38.000 -0.033 0.000 1.314 44 I HN 0.650 nan 8.210 nan 0.000 0.445 45 A N 3.693 126.482 122.820 -0.052 0.000 2.328 45 A HA 0.471 4.790 4.320 -0.001 0.000 0.284 45 A C 0.061 177.547 177.584 -0.164 0.000 1.160 45 A CA -0.261 51.721 52.037 -0.092 0.000 0.818 45 A CB 0.771 19.725 19.000 -0.076 0.000 1.087 45 A HN 0.635 nan 8.150 nan 0.000 0.504 46 S N 2.103 117.691 115.700 -0.187 0.000 2.475 46 S HA 0.328 4.798 4.470 -0.001 0.000 0.249 46 S C -0.626 173.779 174.600 -0.326 0.000 1.298 46 S CA -0.545 57.571 58.200 -0.140 0.000 1.125 46 S CB -0.756 62.442 63.200 -0.003 0.000 1.054 46 S HN 0.705 nan 8.310 nan 0.000 0.484 47 C N 5.619 124.572 119.300 -0.578 0.000 2.158 47 C HA 0.437 4.896 4.460 -0.001 0.000 0.350 47 C C -0.129 174.349 174.990 -0.853 0.000 1.064 47 C CA -0.805 57.566 59.018 -1.078 0.000 1.507 47 C CB -2.253 24.987 27.740 -0.832 0.000 1.934 47 C HN 0.785 nan 8.230 nan 0.000 0.479 48 F N 2.574 122.152 119.950 -0.620 0.000 2.395 48 F HA 0.320 4.847 4.527 -0.001 0.000 0.347 48 F C 1.025 176.876 175.800 0.085 0.000 1.157 48 F CA -1.003 56.905 58.000 -0.153 0.000 1.272 48 F CB -0.376 38.569 39.000 -0.092 0.000 1.607 48 F HN 0.512 nan 8.300 nan 0.000 0.571 49 F N 0.064 120.159 119.950 0.242 0.000 2.202 49 F HA -0.159 4.368 4.527 -0.001 0.000 0.301 49 F C 1.396 177.209 175.800 0.021 0.000 1.082 49 F CA 0.770 58.853 58.000 0.138 0.000 1.313 49 F CB -0.069 38.831 39.000 -0.167 0.000 1.024 49 F HN 0.195 nan 8.300 nan 0.000 0.495 50 E N 0.743 121.088 120.200 0.242 0.000 2.145 50 E HA 0.537 4.886 4.350 -0.001 0.000 0.270 50 E C -0.578 176.176 176.600 0.258 0.000 0.906 50 E CA -0.685 55.819 56.400 0.174 0.000 0.761 50 E CB 1.170 30.945 29.700 0.124 0.000 1.116 50 E HN 0.125 nan 8.360 nan 0.000 0.408 51 A N 3.635 126.567 122.820 0.186 0.000 2.488 51 A HA 0.425 4.744 4.320 -0.001 0.000 0.249 51 A C -0.180 177.498 177.584 0.157 0.000 1.083 51 A CA -0.002 52.133 52.037 0.162 0.000 0.768 51 A CB 0.309 19.359 19.000 0.083 0.000 1.017 51 A HN 0.579 nan 8.150 nan 0.000 0.496 52 S N 1.975 117.748 115.700 0.122 0.000 2.606 52 S HA 0.123 4.593 4.470 -0.001 0.000 0.156 52 S C 1.076 175.630 174.600 -0.077 0.000 1.308 52 S CA -0.025 58.234 58.200 0.098 0.000 1.228 52 S CB 0.411 63.768 63.200 0.263 0.000 1.568 52 S HN 0.828 nan 8.310 nan 0.000 0.397 53 T N 2.349 116.854 114.554 -0.083 0.000 2.592 53 T HA -0.266 4.083 4.350 -0.001 0.000 0.267 53 T C 2.125 176.760 174.700 -0.108 0.000 1.060 53 T CA 1.645 63.669 62.100 -0.126 0.000 1.167 53 T CB -0.230 68.596 68.868 -0.070 0.000 0.863 53 T HN 0.430 nan 8.240 nan 0.000 0.431 54 R N 0.756 121.239 120.500 -0.029 0.000 2.080 54 R HA -0.139 4.200 4.340 -0.001 0.000 0.236 54 R C 2.444 178.750 176.300 0.009 0.000 1.137 54 R CA 2.171 58.273 56.100 0.002 0.000 0.943 54 R CB -1.137 29.191 30.300 0.048 0.000 0.846 54 R HN 0.390 nan 8.270 nan 0.000 0.431 55 T N 1.043 115.631 114.554 0.057 0.000 2.720 55 T HA -0.163 4.187 4.350 -0.001 0.000 0.268 55 T C 1.857 176.619 174.700 0.103 0.000 1.037 55 T CA 1.717 63.909 62.100 0.154 0.000 1.144 55 T CB -0.253 68.783 68.868 0.280 0.000 0.864 55 T HN 0.381 nan 8.240 nan 0.000 0.444 56 R N 0.541 120.866 120.500 -0.292 0.000 2.073 56 R HA -0.018 4.321 4.340 -0.001 0.000 0.234 56 R C 2.406 178.587 176.300 -0.197 0.000 1.134 56 R CA 1.265 56.972 56.100 -0.654 0.000 0.952 56 R CB -0.452 29.012 30.300 -1.393 0.000 0.850 56 R HN 0.359 nan 8.270 nan 0.000 0.433 57 L N 0.110 121.242 121.223 -0.153 0.000 2.042 57 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 57 L C 2.721 179.586 176.870 -0.009 0.000 1.076 57 L CA 1.487 56.289 54.840 -0.063 0.000 0.749 57 L CB -0.572 41.452 42.059 -0.058 0.000 0.893 57 L HN 0.302 nan 8.230 nan 0.000 0.432 58 S N -0.359 115.337 115.700 -0.006 0.000 2.359 58 S HA -0.199 4.270 4.470 -0.001 0.000 0.224 58 S C 1.954 176.547 174.600 -0.011 0.000 1.035 58 S CA 1.350 59.530 58.200 -0.033 0.000 1.018 58 S CB -0.291 62.876 63.200 -0.055 0.000 0.876 58 S HN 0.273 nan 8.310 nan 0.000 0.448 59 F N 1.947 121.891 119.950 -0.009 0.000 2.134 59 F HA -0.032 4.495 4.527 -0.001 0.000 0.299 59 F C 2.470 178.251 175.800 -0.032 0.000 1.097 59 F CA 1.674 59.683 58.000 0.014 0.000 1.264 59 F CB -0.472 38.592 39.000 0.106 0.000 1.001 59 F HN 0.352 nan 8.300 nan 0.000 0.479 60 E N -1.092 119.200 120.200 0.154 0.000 2.072 60 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 60 E C 2.106 178.716 176.600 0.016 0.000 0.985 60 E CA 1.704 58.117 56.400 0.022 0.000 0.801 60 E CB -0.418 29.303 29.700 0.035 0.000 0.750 60 E HN 0.300 nan 8.360 nan 0.000 0.452 61 T N 1.001 115.610 114.554 0.092 0.000 2.665 61 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 61 T C 2.165 176.890 174.700 0.041 0.000 1.035 61 T CA 1.551 63.715 62.100 0.107 0.000 1.151 61 T CB -0.286 68.595 68.868 0.021 0.000 0.862 61 T HN 0.052 nan 8.240 nan 0.000 0.438 62 S N 1.383 117.073 115.700 -0.016 0.000 2.370 62 S HA -0.097 4.373 4.470 -0.001 0.000 0.226 62 S C 2.131 176.725 174.600 -0.011 0.000 1.033 62 S CA 1.369 59.547 58.200 -0.038 0.000 1.011 62 S CB -0.446 62.713 63.200 -0.068 0.000 0.852 62 S HN 0.464 nan 8.310 nan 0.000 0.457 63 M N 0.620 120.198 119.600 -0.036 0.000 2.086 63 M HA -0.134 4.345 4.480 -0.001 0.000 0.261 63 M C 2.153 178.374 176.300 -0.130 0.000 1.067 63 M CA 1.403 56.643 55.300 -0.101 0.000 1.116 63 M CB -0.776 31.706 32.600 -0.196 0.000 1.348 63 M HN 0.312 nan 8.290 nan 0.000 0.407 64 H N 0.420 119.505 119.070 0.025 0.000 2.353 64 H HA -0.021 4.534 4.556 -0.001 0.000 0.300 64 H C 2.218 177.552 175.328 0.010 0.000 1.090 64 H CA 1.267 57.323 56.048 0.013 0.000 1.327 64 H CB -0.406 29.359 29.762 0.004 0.000 1.383 64 H HN 0.289 nan 8.280 nan 0.000 0.508 65 R N 0.697 121.263 120.500 0.110 0.000 2.249 65 R HA -0.061 4.279 4.340 -0.001 0.000 0.230 65 R C 1.974 178.307 176.300 0.055 0.000 1.121 65 R CA 0.507 56.649 56.100 0.069 0.000 0.997 65 R CB -0.352 29.971 30.300 0.039 0.000 0.867 65 R HN 0.352 nan 8.270 nan 0.000 0.465 66 L N -0.971 120.277 121.223 0.043 0.000 2.640 66 L HA 0.234 4.573 4.340 -0.001 0.000 0.230 66 L C 1.039 177.925 176.870 0.026 0.000 1.123 66 L CA 0.370 55.230 54.840 0.032 0.000 0.900 66 L CB 0.388 42.464 42.059 0.029 0.000 1.146 66 L HN 0.306 nan 8.230 nan 0.000 0.484 67 G N 0.314 109.139 108.800 0.042 0.000 2.141 67 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.242 67 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.242 67 G C 0.312 175.235 174.900 0.039 0.000 0.982 67 G CA 0.033 45.157 45.100 0.041 0.000 0.662 67 G HN 0.463 nan 8.290 nan 0.000 0.527 68 A N -0.258 122.576 122.820 0.024 0.000 2.271 68 A HA 0.864 5.183 4.320 -0.001 0.000 0.288 68 A C 0.729 178.320 177.584 0.011 0.000 1.094 68 A CA 0.649 52.693 52.037 0.011 0.000 0.828 68 A CB 0.894 19.886 19.000 -0.013 0.000 1.091 68 A HN 0.931 nan 8.150 nan 0.000 0.493 69 S N -1.050 114.666 115.700 0.026 0.000 2.654 69 S HA 0.614 5.084 4.470 -0.001 0.000 0.283 69 S C -0.408 174.185 174.600 -0.012 0.000 1.180 69 S CA -0.461 57.766 58.200 0.046 0.000 1.021 69 S CB 1.344 64.582 63.200 0.063 0.000 1.018 69 S HN 0.606 nan 8.310 nan 0.000 0.532 70 V N 2.092 122.014 119.914 0.012 0.000 2.823 70 V HA 0.782 4.902 4.120 -0.001 0.000 0.312 70 V C -0.562 175.540 176.094 0.014 0.000 1.072 70 V CA -0.728 61.560 62.300 -0.019 0.000 0.937 70 V CB 1.765 33.554 31.823 -0.056 0.000 1.013 70 V HN 0.773 nan 8.190 nan 0.000 0.430 71 V N 0.316 120.226 119.914 -0.007 0.000 3.049 71 V HA 1.147 5.266 4.120 -0.001 0.000 0.309 71 V C -0.155 175.912 176.094 -0.045 0.000 1.148 71 V CA 0.204 62.504 62.300 -0.001 0.000 0.990 71 V CB 1.432 33.266 31.823 0.020 0.000 1.039 71 V HN 1.618 nan 8.190 nan 0.000 0.430 72 G N 1.915 110.688 108.800 -0.044 0.000 2.333 72 G HA2 0.591 4.551 3.960 -0.001 0.000 0.288 72 G HA3 0.591 4.551 3.960 -0.001 0.000 0.288 72 G C -1.652 173.203 174.900 -0.075 0.000 1.286 72 G CA -0.097 44.891 45.100 -0.187 0.000 0.865 72 G HN 2.069 nan 8.290 nan 0.000 0.506 73 F N -1.097 118.830 119.950 -0.040 0.000 2.576 73 F HA 0.781 5.308 4.527 -0.001 0.000 0.313 73 F C 0.924 176.720 175.800 -0.008 0.000 1.078 73 F CA -0.466 57.506 58.000 -0.048 0.000 0.921 73 F CB 2.008 40.949 39.000 -0.097 0.000 1.232 73 F HN 0.701 nan 8.300 nan 0.000 0.459 74 S N -0.554 115.258 115.700 0.187 0.000 2.556 74 S HA 0.249 4.718 4.470 -0.001 0.000 0.216 74 S C -0.431 174.271 174.600 0.170 0.000 0.970 74 S CA 0.452 58.715 58.200 0.105 0.000 0.912 74 S CB -0.393 62.814 63.200 0.013 0.000 0.790 74 S HN 0.817 nan 8.310 nan 0.000 0.504 75 D N -0.145 120.402 120.400 0.245 0.000 2.734 75 D HA 0.201 4.840 4.640 -0.001 0.000 0.224 75 D C 0.629 176.992 176.300 0.105 0.000 1.222 75 D CA 0.210 54.316 54.000 0.177 0.000 0.761 75 D CB 1.255 42.111 40.800 0.094 0.000 1.569 75 D HN 0.032 nan 8.370 nan 0.000 0.477 76 S N 1.986 117.723 115.700 0.062 0.000 2.406 76 S HA -0.018 4.451 4.470 -0.001 0.000 0.228 76 S C 2.078 176.637 174.600 -0.068 0.000 1.020 76 S CA 1.367 59.529 58.200 -0.063 0.000 0.965 76 S CB -0.262 62.959 63.200 0.035 0.000 0.798 76 S HN 0.565 nan 8.310 nan 0.000 0.488 77 A N 4.076 126.884 122.820 -0.020 0.000 1.884 77 A HA -0.255 4.064 4.320 -0.001 0.000 0.219 77 A C 2.023 179.585 177.584 -0.037 0.000 1.197 77 A CA 2.145 54.169 52.037 -0.021 0.000 0.637 77 A CB -1.352 17.647 19.000 -0.003 0.000 0.827 77 A HN 0.843 nan 8.150 nan 0.000 0.450 78 N N 0.344 119.024 118.700 -0.034 0.000 2.571 78 N HA -0.034 4.705 4.740 -0.001 0.000 0.189 78 N C 0.583 176.051 175.510 -0.069 0.000 1.154 78 N CA 1.349 54.379 53.050 -0.035 0.000 0.907 78 N CB -1.083 37.400 38.487 -0.007 0.000 0.977 78 N HN 0.587 nan 8.380 nan 0.000 0.449 79 T N -2.978 111.499 114.554 -0.129 0.000 2.884 79 T HA 0.568 4.918 4.350 -0.001 0.000 0.277 79 T C 0.374 174.996 174.700 -0.129 0.000 0.976 79 T CA -0.594 61.394 62.100 -0.186 0.000 0.956 79 T CB 0.978 69.598 68.868 -0.414 0.000 1.113 79 T HN 0.180 nan 8.240 nan 0.000 0.554 89 A N 0.337 122.910 122.820 -0.413 0.000 1.873 89 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 89 A C 1.698 179.001 177.584 -0.468 0.000 1.193 89 A CA 2.459 54.004 52.037 -0.821 0.000 0.629 89 A CB -0.867 17.324 19.000 -1.349 0.000 0.826 89 A HN 0.632 nan 8.150 nan 0.000 0.447 90 D N -1.031 119.194 120.400 -0.291 0.000 2.149 90 D HA -0.057 4.583 4.640 -0.001 0.000 0.201 90 D C 2.034 178.278 176.300 -0.094 0.000 0.972 90 D CA 1.631 55.535 54.000 -0.159 0.000 0.835 90 D CB -0.764 39.968 40.800 -0.113 0.000 0.966 90 D HN 0.402 nan 8.370 nan 0.000 0.476 91 T N 1.514 116.032 114.554 -0.060 0.000 2.652 91 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 91 T C 1.967 176.679 174.700 0.021 0.000 1.039 91 T CA 0.554 62.665 62.100 0.018 0.000 1.153 91 T CB -0.051 68.887 68.868 0.118 0.000 0.863 91 T HN 0.090 nan 8.240 nan 0.000 0.428 92 I N 1.327 121.913 120.570 0.026 0.000 2.286 92 I HA -0.099 4.071 4.170 -0.001 0.000 0.248 92 I C 2.604 178.727 176.117 0.010 0.000 1.115 92 I CA 1.138 62.468 61.300 0.050 0.000 1.392 92 I CB -1.263 36.790 38.000 0.089 0.000 1.065 92 I HN 0.193 nan 8.210 nan 0.000 0.418 93 S N 0.589 116.282 115.700 -0.011 0.000 2.368 93 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 93 S C 2.218 176.763 174.600 -0.092 0.000 1.030 93 S CA 1.029 59.225 58.200 -0.008 0.000 0.999 93 S CB -0.136 63.062 63.200 -0.003 0.000 0.844 93 S HN 0.227 nan 8.310 nan 0.000 0.459 94 V N 1.979 121.804 119.914 -0.149 0.000 2.283 94 V HA -0.121 3.999 4.120 -0.001 0.000 0.243 94 V C 2.069 177.778 176.094 -0.642 0.000 1.039 94 V CA 1.465 63.580 62.300 -0.309 0.000 1.016 94 V CB -0.615 31.068 31.823 -0.233 0.000 0.650 94 V HN 0.430 nan 8.190 nan 0.000 0.449 95 I N 1.342 121.620 120.570 -0.486 0.000 2.185 95 I HA -0.306 3.863 4.170 -0.001 0.000 0.246 95 I C 2.635 178.571 176.117 -0.301 0.000 1.088 95 I CA 2.072 63.099 61.300 -0.455 0.000 1.347 95 I CB -0.553 37.397 38.000 -0.084 0.000 1.041 95 I HN 0.510 nan 8.210 nan 0.000 0.415 96 S N -0.172 115.429 115.700 -0.166 0.000 2.493 96 S HA -0.176 4.293 4.470 -0.001 0.000 0.243 96 S C 1.867 176.424 174.600 -0.072 0.000 0.991 96 S CA 1.456 59.614 58.200 -0.070 0.000 0.957 96 S CB -1.050 62.140 63.200 -0.016 0.000 0.756 96 S HN 0.642 nan 8.310 nan 0.000 0.521 97 T N -2.478 111.971 114.554 -0.175 0.000 3.081 97 T HA 0.153 4.503 4.350 -0.001 0.000 0.255 97 T C 1.298 176.059 174.700 0.101 0.000 1.113 97 T CA 0.141 62.204 62.100 -0.062 0.000 1.082 97 T CB -0.405 68.425 68.868 -0.063 0.000 0.939 97 T HN 0.453 nan 8.240 nan 0.000 0.506 98 Y N 2.305 122.621 120.300 0.026 0.000 2.314 98 Y HA 0.416 4.966 4.550 -0.001 0.000 0.294 98 Y C 1.658 177.568 175.900 0.017 0.000 1.139 98 Y CA -0.987 57.126 58.100 0.021 0.000 1.162 98 Y CB -0.923 37.550 38.460 0.022 0.000 1.121 98 Y HN 0.241 nan 8.280 nan 0.000 0.529 99 V N -1.257 118.766 119.914 0.182 0.000 3.134 99 V HA 0.358 4.478 4.120 -0.001 0.000 0.313 99 V C 0.610 176.738 176.094 0.057 0.000 1.069 99 V CA -0.652 61.709 62.300 0.102 0.000 1.048 99 V CB 1.408 33.277 31.823 0.075 0.000 1.119 99 V HN 0.123 nan 8.190 nan 0.000 0.461 100 D N 0.900 121.324 120.400 0.040 0.000 2.327 100 D HA 0.432 5.071 4.640 -0.001 0.000 0.205 100 D C 0.576 176.878 176.300 0.003 0.000 0.989 100 D CA 1.520 55.534 54.000 0.023 0.000 0.873 100 D CB 1.138 41.956 40.800 0.031 0.000 0.955 100 D HN 0.957 nan 8.370 nan 0.000 0.515 101 A N 0.182 123.003 122.820 0.001 0.000 2.605 101 A HA 0.609 4.928 4.320 -0.001 0.000 0.294 101 A C -1.586 175.982 177.584 -0.027 0.000 1.062 101 A CA -0.592 51.439 52.037 -0.011 0.000 0.682 101 A CB 1.176 20.168 19.000 -0.014 0.000 1.278 101 A HN 0.002 nan 8.150 nan 0.000 0.410 102 I N 1.739 122.288 120.570 -0.035 0.000 2.410 102 I HA 0.384 4.553 4.170 -0.001 0.000 0.286 102 I C -0.830 175.202 176.117 -0.142 0.000 1.009 102 I CA -0.885 60.370 61.300 -0.074 0.000 1.111 102 I CB 1.864 39.841 38.000 -0.038 0.000 1.262 102 I HN 0.351 nan 8.210 nan 0.000 0.443 103 V N 7.770 127.537 119.914 -0.245 0.000 2.383 103 V HA 0.481 4.600 4.120 -0.001 0.000 0.275 103 V C 0.067 175.880 176.094 -0.468 0.000 1.036 103 V CA -0.397 61.646 62.300 -0.428 0.000 0.889 103 V CB 1.399 32.817 31.823 -0.676 0.000 0.985 103 V HN 0.746 nan 8.190 nan 0.000 0.459 104 M N 4.665 124.002 119.600 -0.438 0.000 2.446 104 M HA 0.947 5.427 4.480 -0.001 0.000 0.294 104 M C -1.143 174.883 176.300 -0.457 0.000 1.158 104 M CA -0.610 54.431 55.300 -0.431 0.000 0.899 104 M CB 2.436 35.002 32.600 -0.056 0.000 1.687 104 M HN 0.534 nan 8.290 nan 0.000 0.455 105 A N 2.605 125.072 122.820 -0.589 0.000 2.330 105 A HA 0.759 5.078 4.320 -0.001 0.000 0.313 105 A C -1.734 175.908 177.584 0.095 0.000 1.124 105 A CA -0.461 51.385 52.037 -0.318 0.000 0.774 105 A CB 0.820 19.553 19.000 -0.444 0.000 1.198 105 A HN 0.942 nan 8.150 nan 0.000 0.465 106 H N 3.814 122.902 119.070 0.030 0.000 2.717 106 H HA 0.405 4.961 4.556 -0.001 0.000 0.366 106 H C -2.274 173.062 175.328 0.013 0.000 1.132 106 H CA -1.734 54.336 56.048 0.035 0.000 1.180 106 H CB 2.832 32.495 29.762 -0.166 0.000 1.678 106 H HN 0.369 nan 8.280 nan 0.000 0.537 107 P HA -0.103 nan 4.420 nan 0.000 0.220 107 P C -0.228 177.181 177.300 0.181 0.000 1.148 107 P CA 1.086 64.246 63.100 0.100 0.000 0.803 107 P CB 0.514 32.218 31.700 0.007 0.000 0.782 108 Q N 0.202 120.213 119.800 0.351 0.000 2.241 108 Q HA 0.488 4.827 4.340 -0.001 0.000 0.254 108 Q C 0.338 176.358 176.000 0.033 0.000 0.917 108 Q CA -0.605 55.272 55.803 0.124 0.000 0.919 108 Q CB 0.566 29.328 28.738 0.039 0.000 1.237 108 Q HN 0.084 nan 8.270 nan 0.000 0.434 109 E N 0.660 120.872 120.200 0.020 0.000 2.414 109 E HA 0.346 4.696 4.350 -0.001 0.000 0.263 109 E C 1.061 177.635 176.600 -0.043 0.000 1.000 109 E CA 0.365 56.767 56.400 0.003 0.000 0.914 109 E CB -0.015 29.696 29.700 0.018 0.000 0.948 109 E HN 0.897 nan 8.360 nan 0.000 0.444 110 G N 0.539 109.306 108.800 -0.055 0.000 2.213 110 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.236 110 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.236 110 G C 1.582 176.396 174.900 -0.143 0.000 0.991 110 G CA 1.206 46.257 45.100 -0.082 0.000 0.629 110 G HN 1.832 nan 8.290 nan 0.000 0.517 111 A N 0.796 123.485 122.820 -0.218 0.000 1.873 111 A HA 0.261 4.580 4.320 -0.001 0.000 0.218 111 A C 2.888 180.330 177.584 -0.238 0.000 1.193 111 A CA 3.445 55.245 52.037 -0.395 0.000 0.629 111 A CB -1.086 17.475 19.000 -0.731 0.000 0.826 111 A HN 1.877 nan 8.150 nan 0.000 0.447 112 A N -0.521 122.217 122.820 -0.138 0.000 1.877 112 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 112 A C 2.200 179.715 177.584 -0.115 0.000 1.186 112 A CA 2.236 54.215 52.037 -0.098 0.000 0.620 112 A CB -0.500 18.465 19.000 -0.057 0.000 0.822 112 A HN 0.508 nan 8.150 nan 0.000 0.443 113 R N -0.467 119.973 120.500 -0.101 0.000 2.083 113 R HA -0.149 4.191 4.340 -0.001 0.000 0.237 113 R C 1.966 178.190 176.300 -0.125 0.000 1.137 113 R CA 1.809 57.843 56.100 -0.109 0.000 0.951 113 R CB -0.834 29.422 30.300 -0.074 0.000 0.851 113 R HN 0.452 nan 8.270 nan 0.000 0.434 114 L N 0.350 121.516 121.223 -0.096 0.000 2.013 114 L HA -0.101 4.239 4.340 -0.001 0.000 0.212 114 L C 2.133 179.012 176.870 0.014 0.000 1.073 114 L CA 2.405 57.220 54.840 -0.041 0.000 0.753 114 L CB -1.090 40.955 42.059 -0.024 0.000 0.890 114 L HN 0.283 nan 8.230 nan 0.000 0.432 115 A N -1.014 121.800 122.820 -0.011 0.000 1.978 115 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 115 A C 2.335 179.886 177.584 -0.055 0.000 1.170 115 A CA 2.416 54.483 52.037 0.050 0.000 0.636 115 A CB -1.493 17.499 19.000 -0.013 0.000 0.810 115 A HN 0.691 nan 8.150 nan 0.000 0.448 116 T N -2.027 112.373 114.554 -0.257 0.000 2.929 116 T HA -0.143 4.206 4.350 -0.001 0.000 0.271 116 T C 1.472 175.979 174.700 -0.322 0.000 1.085 116 T CA 1.400 63.203 62.100 -0.495 0.000 1.125 116 T CB -0.430 67.979 68.868 -0.765 0.000 0.874 116 T HN 0.636 nan 8.240 nan 0.000 0.494 117 E N 0.636 120.608 120.200 -0.379 0.000 2.110 117 E HA -0.062 4.288 4.350 -0.001 0.000 0.193 117 E C 1.003 177.117 176.600 -0.810 0.000 0.988 117 E CA 1.153 57.134 56.400 -0.698 0.000 0.804 117 E CB -0.207 28.804 29.700 -1.150 0.000 0.745 117 E HN 0.728 nan 8.360 nan 0.000 0.458 118 F N -0.268 119.642 119.950 -0.067 0.000 2.653 118 F HA 0.112 4.638 4.527 -0.000 0.000 0.304 118 F C 1.913 177.691 175.800 -0.036 0.000 1.092 118 F CA -0.065 57.908 58.000 -0.046 0.000 1.279 118 F CB 0.380 39.351 39.000 -0.049 0.000 1.044 118 F HN -0.111 nan 8.300 nan 0.000 0.564 119 S N -0.938 114.808 115.700 0.076 0.000 2.593 119 S HA 0.439 4.908 4.470 -0.001 0.000 0.217 119 S C 1.565 176.205 174.600 0.066 0.000 0.966 119 S CA 0.216 58.460 58.200 0.072 0.000 0.914 119 S CB -0.674 62.565 63.200 0.066 0.000 0.776 119 S HN 0.550 nan 8.310 nan 0.000 0.523 120 G N 3.642 112.472 108.800 0.050 0.000 2.611 120 G HA2 -0.428 3.532 3.960 -0.001 0.000 0.301 120 G HA3 -0.428 3.532 3.960 -0.001 0.000 0.301 120 G C 0.366 175.293 174.900 0.044 0.000 1.233 120 G CA 0.319 45.440 45.100 0.036 0.000 0.993 120 G HN 0.797 nan 8.290 nan 0.000 0.553 121 N N 0.596 119.308 118.700 0.019 0.000 2.362 121 N HA 0.204 4.943 4.740 -0.001 0.000 0.204 121 N C 0.333 175.827 175.510 -0.027 0.000 1.166 121 N CA 0.773 53.815 53.050 -0.014 0.000 0.831 121 N CB 0.373 38.847 38.487 -0.022 0.000 1.008 121 N HN 0.588 nan 8.380 nan 0.000 0.472 122 V N 2.316 122.247 119.914 0.028 0.000 2.383 122 V HA 0.334 4.453 4.120 -0.001 0.000 0.275 122 V C -2.202 173.957 176.094 0.109 0.000 1.036 122 V CA -1.761 60.557 62.300 0.030 0.000 0.889 122 V CB 1.480 33.322 31.823 0.031 0.000 0.985 122 V HN 0.050 nan 8.190 nan 0.000 0.459 123 P HA 0.187 nan 4.420 nan 0.000 0.271 123 P C -0.649 176.769 177.300 0.196 0.000 1.216 123 P CA 0.002 63.157 63.100 0.091 0.000 0.771 123 P CB 0.805 32.466 31.700 -0.066 0.000 0.864 124 V N 4.979 125.139 119.914 0.409 0.000 2.398 124 V HA 0.286 4.406 4.120 -0.001 0.000 0.286 124 V C 0.117 176.262 176.094 0.085 0.000 1.026 124 V CA -0.501 61.863 62.300 0.107 0.000 0.868 124 V CB 1.161 32.939 31.823 -0.074 0.000 0.982 124 V HN 0.287 nan 8.190 nan 0.000 0.443 125 L N 4.332 125.554 121.223 -0.002 0.000 2.305 125 L HA 0.479 4.818 4.340 -0.001 0.000 0.284 125 L C 0.118 176.960 176.870 -0.047 0.000 1.013 125 L CA -0.244 54.604 54.840 0.013 0.000 0.819 125 L CB 1.328 43.400 42.059 0.022 0.000 1.227 125 L HN 0.568 nan 8.230 nan 0.000 0.417 126 N N 2.117 120.837 118.700 0.034 0.000 2.470 126 N HA 0.362 5.101 4.740 -0.001 0.000 0.268 126 N C 0.289 175.845 175.510 0.077 0.000 1.136 126 N CA 0.261 53.325 53.050 0.023 0.000 0.961 126 N CB 1.624 40.150 38.487 0.066 0.000 1.067 126 N HN 0.708 nan 8.380 nan 0.000 0.468 127 A N 2.152 124.928 122.820 -0.074 0.000 2.470 127 A HA 0.573 4.893 4.320 -0.001 0.000 0.251 127 A C 0.859 178.208 177.584 -0.392 0.000 1.245 127 A CA 0.433 52.410 52.037 -0.100 0.000 0.932 127 A CB -0.716 18.191 19.000 -0.156 0.000 1.037 127 A HN 1.044 nan 8.150 nan 0.000 0.522 128 G N 0.478 109.181 108.800 -0.162 0.000 2.549 128 G HA2 0.051 4.010 3.960 -0.001 0.000 0.404 128 G HA3 0.051 4.010 3.960 -0.001 0.000 0.404 128 G C -0.389 174.507 174.900 -0.006 0.000 1.292 128 G CA 0.159 45.206 45.100 -0.088 0.000 0.935 128 G HN 0.746 nan 8.290 nan 0.000 0.512 129 D N -1.029 119.405 120.400 0.056 0.000 2.571 129 D HA 0.484 5.124 4.640 -0.001 0.000 0.239 129 D C 1.511 177.864 176.300 0.089 0.000 1.267 129 D CA 1.019 55.068 54.000 0.082 0.000 0.823 129 D CB 0.120 40.974 40.800 0.089 0.000 1.056 129 D HN 2.254 nan 8.370 nan 0.000 0.494 130 G N 0.322 109.176 108.800 0.091 0.000 2.254 130 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.225 130 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.225 130 G C 0.464 175.437 174.900 0.121 0.000 1.003 130 G CA 0.210 45.373 45.100 0.106 0.000 0.622 130 G HN 0.872 nan 8.290 nan 0.000 0.507 131 S N -0.219 115.563 115.700 0.136 0.000 2.645 131 S HA 0.472 4.941 4.470 -0.001 0.000 0.266 131 S C 0.867 175.628 174.600 0.268 0.000 1.258 131 S CA 0.478 58.778 58.200 0.166 0.000 0.990 131 S CB 1.047 64.334 63.200 0.144 0.000 0.967 131 S HN 0.369 nan 8.310 nan 0.000 0.556 132 N N 0.082 118.924 118.700 0.237 0.000 2.449 132 N HA 0.026 4.765 4.740 -0.001 0.000 0.191 132 N C 0.101 175.721 175.510 0.183 0.000 1.161 132 N CA 0.005 53.211 53.050 0.260 0.000 0.863 132 N CB 0.043 38.627 38.487 0.163 0.000 0.980 132 N HN 0.610 nan 8.380 nan 0.000 0.458 133 Q N 1.472 121.431 119.800 0.265 0.000 2.406 133 Q HA 0.111 4.450 4.340 -0.001 0.000 0.242 133 Q C -1.261 174.933 176.000 0.324 0.000 1.036 133 Q CA -0.255 55.654 55.803 0.177 0.000 0.904 133 Q CB 0.064 28.871 28.738 0.114 0.000 1.244 133 Q HN 0.453 nan 8.270 nan 0.000 0.478 134 H N 0.998 120.134 119.070 0.110 0.000 3.020 134 H HA 0.206 4.762 4.556 -0.001 0.000 0.303 134 H C -2.747 172.657 175.328 0.127 0.000 1.332 134 H CA -1.531 54.590 56.048 0.121 0.000 1.282 134 H CB 0.295 30.145 29.762 0.146 0.000 1.928 134 H HN 0.182 nan 8.280 nan 0.000 0.519 135 P HA -0.322 nan 4.420 nan 0.000 0.216 135 P C 1.627 178.976 177.300 0.081 0.000 1.167 135 P CA 3.289 66.468 63.100 0.131 0.000 0.933 135 P CB -0.400 31.401 31.700 0.168 0.000 0.793 136 T N -3.481 111.164 114.554 0.152 0.000 2.849 136 T HA -0.236 4.113 4.350 -0.001 0.000 0.270 136 T C 1.964 176.631 174.700 -0.054 0.000 1.066 136 T CA 1.554 63.682 62.100 0.047 0.000 1.130 136 T CB -0.842 68.001 68.868 -0.042 0.000 0.864 136 T HN 0.040 nan 8.240 nan 0.000 0.481 137 Q N 1.558 121.213 119.800 -0.241 0.000 2.020 137 Q HA -0.061 4.278 4.340 -0.001 0.000 0.202 137 Q C 2.431 178.403 176.000 -0.046 0.000 0.982 137 Q CA 2.509 58.180 55.803 -0.219 0.000 0.838 137 Q CB -1.152 27.316 28.738 -0.450 0.000 0.899 137 Q HN 0.595 nan 8.270 nan 0.000 0.423 138 T N 1.274 115.801 114.554 -0.045 0.000 2.684 138 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 138 T C 1.809 176.547 174.700 0.064 0.000 1.036 138 T CA 1.510 63.623 62.100 0.021 0.000 1.148 138 T CB -0.398 68.485 68.868 0.025 0.000 0.863 138 T HN 0.212 nan 8.240 nan 0.000 0.436 139 L N 0.769 122.031 121.223 0.066 0.000 1.989 139 L HA -0.133 4.206 4.340 -0.001 0.000 0.211 139 L C 2.531 179.483 176.870 0.136 0.000 1.071 139 L CA 1.352 56.252 54.840 0.099 0.000 0.749 139 L CB -0.781 41.326 42.059 0.079 0.000 0.890 139 L HN 0.326 nan 8.230 nan 0.000 0.431 140 L N -2.053 119.233 121.223 0.103 0.000 2.131 140 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 140 L C 1.885 178.891 176.870 0.228 0.000 1.092 140 L CA 1.763 56.700 54.840 0.161 0.000 0.759 140 L CB -0.904 41.208 42.059 0.089 0.000 0.903 140 L HN 0.101 nan 8.230 nan 0.000 0.435 141 D N 0.572 121.080 120.400 0.181 0.000 2.117 141 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 141 D C 2.351 178.747 176.300 0.160 0.000 0.987 141 D CA 1.852 55.977 54.000 0.208 0.000 0.829 141 D CB -0.277 40.642 40.800 0.197 0.000 0.961 141 D HN 0.436 nan 8.370 nan 0.000 0.460 142 L N -0.238 121.058 121.223 0.121 0.000 2.017 142 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 142 L C 2.402 179.322 176.870 0.083 0.000 1.073 142 L CA 0.787 55.661 54.840 0.056 0.000 0.745 142 L CB -0.459 41.628 42.059 0.045 0.000 0.894 142 L HN -0.033 nan 8.230 nan 0.000 0.432 143 F N 0.842 120.820 119.950 0.047 0.000 2.161 143 F HA -0.269 4.257 4.527 -0.001 0.000 0.300 143 F C 2.396 178.247 175.800 0.086 0.000 1.089 143 F CA 2.074 60.114 58.000 0.066 0.000 1.282 143 F CB -0.347 38.715 39.000 0.102 0.000 1.010 143 F HN -0.039 nan 8.300 nan 0.000 0.485 144 T N 0.956 115.613 114.554 0.171 0.000 2.857 144 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 144 T C 2.134 176.837 174.700 0.006 0.000 1.048 144 T CA 1.573 63.755 62.100 0.137 0.000 1.139 144 T CB -0.292 68.762 68.868 0.310 0.000 0.874 144 T HN 0.266 nan 8.240 nan 0.000 0.455 145 I N 0.889 121.454 120.570 -0.009 0.000 2.202 145 I HA -0.180 3.990 4.170 -0.001 0.000 0.242 145 I C 2.808 178.830 176.117 -0.158 0.000 1.091 145 I CA 1.260 62.518 61.300 -0.070 0.000 1.368 145 I CB -0.296 37.667 38.000 -0.061 0.000 1.058 145 I HN 0.222 nan 8.210 nan 0.000 0.410 146 Q N 1.229 120.912 119.800 -0.196 0.000 2.096 146 Q HA -0.300 4.039 4.340 -0.001 0.000 0.204 146 Q C 1.998 177.839 176.000 -0.265 0.000 0.982 146 Q CA 2.201 57.866 55.803 -0.230 0.000 0.850 146 Q CB -0.113 28.491 28.738 -0.224 0.000 0.901 146 Q HN 0.447 nan 8.270 nan 0.000 0.422 147 E N -0.917 119.058 120.200 -0.376 0.000 2.051 147 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 147 E C 1.864 178.322 176.600 -0.237 0.000 0.991 147 E CA 2.136 58.317 56.400 -0.366 0.000 0.799 147 E CB -0.180 29.227 29.700 -0.490 0.000 0.748 147 E HN 0.635 nan 8.360 nan 0.000 0.449 148 T N -1.561 112.852 114.554 -0.235 0.000 2.812 148 T HA -0.085 4.265 4.350 -0.001 0.000 0.264 148 T C 1.777 176.331 174.700 -0.244 0.000 1.042 148 T CA 0.757 62.677 62.100 -0.301 0.000 1.140 148 T CB -0.124 68.462 68.868 -0.470 0.000 0.870 148 T HN 0.046 nan 8.240 nan 0.000 0.445 149 Q N 0.920 120.598 119.800 -0.203 0.000 2.389 149 Q HA 0.259 4.599 4.340 -0.001 0.000 0.204 149 Q C 2.081 177.990 176.000 -0.151 0.000 0.944 149 Q CA 0.944 56.644 55.803 -0.172 0.000 0.908 149 Q CB -0.292 28.350 28.738 -0.160 0.000 1.002 149 Q HN 0.834 nan 8.270 nan 0.000 0.493 150 G N 1.950 110.658 108.800 -0.153 0.000 2.179 150 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.260 150 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.260 150 G C 0.249 175.082 174.900 -0.112 0.000 0.977 150 G CA 0.609 45.634 45.100 -0.126 0.000 0.641 150 G HN 0.443 nan 8.290 nan 0.000 0.533 151 R N -1.889 118.533 120.500 -0.130 0.000 2.741 151 R HA 0.680 5.019 4.340 -0.001 0.000 0.274 151 R C -0.357 175.837 176.300 -0.177 0.000 1.029 151 R CA -0.862 55.166 56.100 -0.119 0.000 0.880 151 R CB 0.123 30.372 30.300 -0.084 0.000 1.264 151 R HN 0.241 nan 8.270 nan 0.000 0.465 152 L N -0.211 120.884 121.223 -0.213 0.000 2.966 152 L HA 0.362 4.701 4.340 -0.001 0.000 0.262 152 L C -0.594 176.144 176.870 -0.220 0.000 1.165 152 L CA -0.137 54.462 54.840 -0.402 0.000 0.978 152 L CB 0.523 41.975 42.059 -1.011 0.000 1.337 152 L HN 0.512 nan 8.230 nan 0.000 0.563 153 D N 0.225 120.592 120.400 -0.055 0.000 2.299 153 D HA 0.234 4.873 4.640 -0.001 0.000 0.243 153 D C -0.030 176.251 176.300 -0.032 0.000 0.982 153 D CA -0.479 53.540 54.000 0.032 0.000 0.924 153 D CB 1.117 41.971 40.800 0.090 0.000 1.238 153 D HN -0.062 nan 8.370 nan 0.000 0.484 154 N N 0.573 119.261 118.700 -0.020 0.000 2.714 154 N HA -0.191 4.548 4.740 -0.001 0.000 0.253 154 N C -0.783 174.660 175.510 -0.113 0.000 1.024 154 N CA 0.564 53.586 53.050 -0.047 0.000 0.726 154 N CB -1.013 37.448 38.487 -0.043 0.000 0.908 154 N HN 0.411 nan 8.380 nan 0.000 0.542 155 L N 0.224 121.370 121.223 -0.127 0.000 2.330 155 L HA 0.371 4.711 4.340 -0.001 0.000 0.271 155 L C 0.602 177.418 176.870 -0.091 0.000 1.013 155 L CA -0.701 54.036 54.840 -0.171 0.000 0.816 155 L CB 1.376 43.327 42.059 -0.179 0.000 1.287 155 L HN 0.160 nan 8.230 nan 0.000 0.435 156 H N 1.678 120.665 119.070 -0.139 0.000 2.685 156 H HA 0.367 4.922 4.556 -0.001 0.000 0.286 156 H C -0.930 174.376 175.328 -0.037 0.000 1.102 156 H CA -0.788 55.220 56.048 -0.066 0.000 1.254 156 H CB 1.282 31.137 29.762 0.155 0.000 1.397 156 H HN 0.166 nan 8.280 nan 0.000 0.473 157 V N 2.888 122.742 119.914 -0.100 0.000 2.370 157 V HA 0.441 4.561 4.120 -0.001 0.000 0.283 157 V C 0.127 176.314 176.094 0.155 0.000 1.023 157 V CA -0.748 61.529 62.300 -0.038 0.000 0.857 157 V CB 1.328 33.027 31.823 -0.206 0.000 0.985 157 V HN 0.823 nan 8.190 nan 0.000 0.443 158 A N 6.774 129.753 122.820 0.265 0.000 2.260 158 A HA 0.849 5.168 4.320 -0.001 0.000 0.314 158 A C -0.393 177.381 177.584 0.317 0.000 1.257 158 A CA -0.490 51.732 52.037 0.309 0.000 0.871 158 A CB 0.495 19.614 19.000 0.199 0.000 1.166 158 A HN 0.829 nan 8.150 nan 0.000 0.522 159 M N 3.263 123.102 119.600 0.398 0.000 2.167 159 M HA 0.451 4.931 4.480 -0.001 0.000 0.333 159 M C -0.988 175.511 176.300 0.331 0.000 1.030 159 M CA -0.437 55.106 55.300 0.405 0.000 0.963 159 M CB 1.808 34.678 32.600 0.451 0.000 1.589 159 M HN 0.403 nan 8.290 nan 0.000 0.431 160 V N 2.070 122.126 119.914 0.235 0.000 2.769 160 V HA 1.004 5.123 4.120 -0.001 0.000 0.312 160 V C 0.463 176.620 176.094 0.106 0.000 1.061 160 V CA -0.200 62.198 62.300 0.163 0.000 0.931 160 V CB 1.199 33.097 31.823 0.124 0.000 1.010 160 V HN 1.116 nan 8.190 nan 0.000 0.433 161 G N 3.180 112.037 108.800 0.095 0.000 2.460 161 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.207 161 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.207 161 G C -0.720 174.222 174.900 0.069 0.000 1.170 161 G CA 0.068 45.209 45.100 0.069 0.000 1.151 161 G HN 0.862 nan 8.290 nan 0.000 0.575 162 D N 1.810 122.248 120.400 0.064 0.000 2.453 162 D HA 0.474 5.114 4.640 -0.001 0.000 0.223 162 D C 1.743 178.066 176.300 0.039 0.000 1.183 162 D CA -0.242 53.805 54.000 0.077 0.000 0.933 162 D CB -0.103 40.769 40.800 0.120 0.000 1.038 162 D HN 0.418 nan 8.370 nan 0.000 0.513 163 L N 2.791 124.016 121.223 0.003 0.000 2.509 163 L HA 0.088 4.428 4.340 -0.001 0.000 0.222 163 L C 2.292 179.147 176.870 -0.025 0.000 1.123 163 L CA 0.228 55.043 54.840 -0.041 0.000 0.856 163 L CB -0.078 41.903 42.059 -0.130 0.000 0.985 163 L HN 0.277 nan 8.230 nan 0.000 0.456 164 K N 0.299 120.630 120.400 -0.115 0.000 2.116 164 K HA -0.106 4.213 4.320 -0.001 0.000 0.203 164 K C 1.624 177.952 176.600 -0.454 0.000 1.052 164 K CA 1.354 57.444 56.287 -0.329 0.000 0.952 164 K CB 0.059 32.232 32.500 -0.545 0.000 0.729 164 K HN 0.221 nan 8.250 nan 0.000 0.446 165 Y N -0.622 119.707 120.300 0.049 0.000 2.498 165 Y HA 0.271 4.820 4.550 -0.001 0.000 0.259 165 Y C 1.390 177.249 175.900 -0.068 0.000 1.086 165 Y CA -0.159 57.954 58.100 0.022 0.000 1.287 165 Y CB 0.593 39.069 38.460 0.026 0.000 1.146 165 Y HN 0.058 nan 8.280 nan 0.000 0.523 166 G N 0.924 109.719 108.800 -0.009 0.000 3.003 166 G HA2 0.003 3.962 3.960 -0.001 0.000 0.266 166 G HA3 0.003 3.962 3.960 -0.001 0.000 0.266 166 G C 0.822 175.496 174.900 -0.378 0.000 0.755 166 G CA -0.216 44.827 45.100 -0.095 0.000 2.061 166 G HN 0.073 nan 8.290 nan 0.000 0.599 167 R N 0.111 120.356 120.500 -0.425 0.000 2.198 167 R HA -0.150 4.190 4.340 -0.001 0.000 0.258 167 R C 2.657 178.725 176.300 -0.386 0.000 1.173 167 R CA 1.591 57.331 56.100 -0.600 0.000 0.991 167 R CB -1.090 29.141 30.300 -0.115 0.000 0.879 167 R HN 0.444 nan 8.270 nan 0.000 0.460 168 T N -0.165 114.286 114.554 -0.173 0.000 2.759 168 T HA -0.107 4.243 4.350 -0.001 0.000 0.269 168 T C 1.705 176.356 174.700 -0.082 0.000 1.042 168 T CA 1.540 63.609 62.100 -0.052 0.000 1.140 168 T CB -0.177 68.725 68.868 0.056 0.000 0.864 168 T HN 0.244 nan 8.240 nan 0.000 0.455 169 V N -0.770 119.072 119.914 -0.121 0.000 2.809 169 V HA -0.044 4.076 4.120 -0.001 0.000 0.256 169 V C 2.171 178.242 176.094 -0.039 0.000 1.080 169 V CA 1.486 63.722 62.300 -0.108 0.000 1.102 169 V CB -0.936 30.867 31.823 -0.033 0.000 0.705 169 V HN 0.455 nan 8.190 nan 0.000 0.475 170 H N 1.456 120.448 119.070 -0.130 0.000 2.261 170 H HA 0.024 4.579 4.556 -0.001 0.000 0.301 170 H C 2.749 178.014 175.328 -0.105 0.000 1.067 170 H CA 1.836 57.790 56.048 -0.157 0.000 1.297 170 H CB -1.074 28.649 29.762 -0.064 0.000 1.377 170 H HN 0.471 nan 8.280 nan 0.000 0.492 171 S N 0.679 116.439 115.700 0.101 0.000 2.380 171 S HA -0.155 4.314 4.470 -0.001 0.000 0.229 171 S C 2.252 176.862 174.600 0.016 0.000 1.043 171 S CA 1.369 59.603 58.200 0.057 0.000 1.038 171 S CB -0.486 62.741 63.200 0.045 0.000 0.872 171 S HN 0.214 nan 8.310 nan 0.000 0.456 172 L N 1.337 122.537 121.223 -0.038 0.000 2.093 172 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 172 L C 2.227 179.092 176.870 -0.009 0.000 1.085 172 L CA 1.784 56.584 54.840 -0.067 0.000 0.755 172 L CB -1.167 40.740 42.059 -0.254 0.000 0.904 172 L HN 0.191 nan 8.230 nan 0.000 0.435 173 T N -0.610 113.911 114.554 -0.055 0.000 2.737 173 T HA -0.193 4.156 4.350 -0.001 0.000 0.265 173 T C 1.781 176.430 174.700 -0.085 0.000 1.038 173 T CA 1.757 63.778 62.100 -0.132 0.000 1.144 173 T CB -0.187 68.489 68.868 -0.321 0.000 0.866 173 T HN 0.485 nan 8.240 nan 0.000 0.434 174 Q N 0.758 120.520 119.800 -0.063 0.000 2.135 174 Q HA -0.041 4.299 4.340 -0.001 0.000 0.204 174 Q C 2.621 178.663 176.000 0.070 0.000 0.981 174 Q CA 1.433 57.229 55.803 -0.011 0.000 0.856 174 Q CB -0.301 28.442 28.738 0.007 0.000 0.902 174 Q HN 0.542 nan 8.270 nan 0.000 0.425 175 A N 0.779 123.663 122.820 0.106 0.000 1.930 175 A HA -0.061 4.258 4.320 -0.001 0.000 0.215 175 A C 2.037 179.818 177.584 0.329 0.000 1.176 175 A CA 0.667 52.819 52.037 0.190 0.000 0.632 175 A CB -0.438 18.666 19.000 0.173 0.000 0.819 175 A HN 0.261 nan 8.150 nan 0.000 0.445 176 L N -0.699 120.695 121.223 0.285 0.000 2.141 176 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 176 L C 2.786 179.921 176.870 0.442 0.000 1.094 176 L CA 0.952 56.017 54.840 0.375 0.000 0.763 176 L CB -0.402 41.920 42.059 0.439 0.000 0.908 176 L HN 0.447 nan 8.230 nan 0.000 0.437 177 A N -0.471 122.536 122.820 0.313 0.000 2.239 177 A HA -0.106 4.214 4.320 -0.001 0.000 0.209 177 A C 1.977 179.654 177.584 0.155 0.000 1.171 177 A CA 0.794 52.969 52.037 0.229 0.000 0.768 177 A CB -0.270 18.789 19.000 0.099 0.000 0.790 177 A HN 0.336 nan 8.150 nan 0.000 0.478 178 K N -1.336 119.159 120.400 0.158 0.000 2.393 178 K HA 0.204 4.524 4.320 -0.001 0.000 0.193 178 K C -0.651 175.778 176.600 -0.284 0.000 1.026 178 K CA 0.060 56.307 56.287 -0.066 0.000 1.064 178 K CB 0.181 32.595 32.500 -0.143 0.000 0.833 178 K HN 0.485 nan 8.250 nan 0.000 0.521 179 F N 1.313 121.300 119.950 0.062 0.000 2.457 179 F HA 0.194 4.721 4.527 -0.001 0.000 0.330 179 F C 0.577 176.404 175.800 0.045 0.000 1.069 179 F CA -1.065 56.963 58.000 0.047 0.000 1.009 179 F CB 0.822 39.846 39.000 0.039 0.000 1.276 179 F HN -0.140 nan 8.300 nan 0.000 0.492 180 D N 0.055 120.584 120.400 0.215 0.000 2.175 180 D HA 0.360 4.999 4.640 -0.001 0.000 0.248 180 D C 0.753 177.111 176.300 0.097 0.000 1.047 180 D CA 0.159 54.230 54.000 0.120 0.000 0.883 180 D CB 1.570 42.416 40.800 0.076 0.000 1.180 180 D HN 0.808 nan 8.370 nan 0.000 0.438 181 G N 2.013 110.856 108.800 0.073 0.000 2.179 181 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.257 181 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.257 181 G C 0.157 175.065 174.900 0.014 0.000 1.010 181 G CA -0.262 44.863 45.100 0.042 0.000 0.736 181 G HN 0.494 nan 8.290 nan 0.000 0.513 182 N N -0.104 118.603 118.700 0.012 0.000 2.525 182 N HA 0.583 5.322 4.740 -0.001 0.000 0.271 182 N C 0.333 175.724 175.510 -0.197 0.000 1.194 182 N CA -0.050 52.917 53.050 -0.139 0.000 0.964 182 N CB 1.316 39.683 38.487 -0.200 0.000 1.126 182 N HN 0.591 nan 8.380 nan 0.000 0.452 183 R N 1.080 121.330 120.500 -0.417 0.000 2.575 183 R HA 0.472 4.811 4.340 -0.001 0.000 0.293 183 R C -1.847 173.965 176.300 -0.812 0.000 0.983 183 R CA -0.417 55.428 56.100 -0.424 0.000 0.887 183 R CB 0.366 30.456 30.300 -0.350 0.000 1.184 183 R HN 0.354 nan 8.270 nan 0.000 0.445 184 F N 3.763 123.411 119.950 -0.502 0.000 2.480 184 F HA 0.492 5.018 4.527 -0.001 0.000 0.329 184 F C -0.636 174.594 175.800 -0.951 0.000 1.091 184 F CA -0.513 57.083 58.000 -0.674 0.000 0.972 184 F CB 1.637 40.242 39.000 -0.659 0.000 1.150 184 F HN 0.397 nan 8.300 nan 0.000 0.467 185 Y N 2.336 122.510 120.300 -0.210 0.000 2.328 185 Y HA 0.501 5.050 4.550 -0.001 0.000 0.336 185 Y C -1.056 174.833 175.900 -0.018 0.000 0.960 185 Y CA -1.025 57.028 58.100 -0.078 0.000 1.134 185 Y CB 0.993 39.407 38.460 -0.077 0.000 1.166 185 Y HN 0.306 nan 8.280 nan 0.000 0.464 186 F N 4.526 124.743 119.950 0.444 0.000 2.332 186 F HA 0.426 4.953 4.527 -0.001 0.000 0.368 186 F C -0.215 175.735 175.800 0.250 0.000 1.110 186 F CA -1.602 56.565 58.000 0.277 0.000 1.087 186 F CB 0.648 39.749 39.000 0.168 0.000 1.235 186 F HN 0.295 nan 8.300 nan 0.000 0.470 187 I N 3.842 124.650 120.570 0.396 0.000 2.330 187 I HA 0.727 4.897 4.170 -0.001 0.000 0.286 187 I C -0.041 176.194 176.117 0.196 0.000 1.025 187 I CA -0.361 61.098 61.300 0.265 0.000 1.197 187 I CB 0.627 38.754 38.000 0.211 0.000 1.358 187 I HN 0.638 nan 8.210 nan 0.000 0.467 188 A N 8.058 130.973 122.820 0.158 0.000 2.597 188 A HA 0.786 5.106 4.320 -0.001 0.000 0.292 188 A C -2.956 174.680 177.584 0.086 0.000 1.057 188 A CA -0.967 51.135 52.037 0.107 0.000 0.674 188 A CB 1.394 20.442 19.000 0.080 0.000 1.278 188 A HN 0.422 nan 8.150 nan 0.000 0.416 189 P HA 0.243 nan 4.420 nan 0.000 0.276 189 P C -0.094 177.237 177.300 0.052 0.000 1.235 189 P CA -0.033 63.105 63.100 0.063 0.000 0.772 189 P CB 0.571 32.309 31.700 0.063 0.000 0.871 190 D N 2.921 123.350 120.400 0.048 0.000 2.191 190 D HA -0.280 4.359 4.640 -0.001 0.000 0.190 190 D C 1.717 178.035 176.300 0.028 0.000 1.007 190 D CA 2.319 56.342 54.000 0.037 0.000 0.865 190 D CB -0.867 39.955 40.800 0.037 0.000 0.929 190 D HN 0.476 nan 8.370 nan 0.000 0.447 191 A N 0.281 123.127 122.820 0.043 0.000 2.015 191 A HA -0.033 4.286 4.320 -0.001 0.000 0.219 191 A C 2.064 179.678 177.584 0.050 0.000 1.163 191 A CA 0.694 52.764 52.037 0.054 0.000 0.646 191 A CB -0.318 18.728 19.000 0.077 0.000 0.806 191 A HN 0.265 nan 8.150 nan 0.000 0.448 192 L N -0.268 120.983 121.223 0.046 0.000 2.928 192 L HA 0.332 4.671 4.340 -0.001 0.000 0.246 192 L C 0.821 177.668 176.870 -0.038 0.000 1.239 192 L CA -0.385 54.468 54.840 0.021 0.000 1.035 192 L CB -0.401 41.713 42.059 0.093 0.000 1.360 192 L HN 0.343 nan 8.230 nan 0.000 0.529 193 A N 0.600 123.387 122.820 -0.054 0.000 2.386 193 A HA 0.265 4.584 4.320 -0.001 0.000 0.248 193 A C 0.223 177.694 177.584 -0.188 0.000 1.082 193 A CA -0.393 51.594 52.037 -0.083 0.000 0.789 193 A CB 0.297 19.267 19.000 -0.048 0.000 1.025 193 A HN 0.323 nan 8.150 nan 0.000 0.490 194 M N 3.041 122.463 119.600 -0.297 0.000 2.290 194 M HA 0.180 4.660 4.480 -0.001 0.000 0.356 194 M C -1.973 174.044 176.300 -0.472 0.000 1.448 194 M CA -0.980 54.017 55.300 -0.506 0.000 0.993 194 M CB -0.126 31.868 32.600 -1.011 0.000 1.934 194 M HN 0.405 nan 8.290 nan 0.000 0.461 195 P HA -0.063 nan 4.420 nan 0.000 0.266 195 P C -0.368 176.667 177.300 -0.442 0.000 1.193 195 P CA 0.083 62.931 63.100 -0.421 0.000 0.770 195 P CB 0.490 31.902 31.700 -0.479 0.000 0.836 196 Q N 2.365 122.021 119.800 -0.240 0.000 2.124 196 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 196 Q C 1.846 177.732 176.000 -0.191 0.000 0.977 196 Q CA 1.832 57.523 55.803 -0.188 0.000 0.850 196 Q CB -1.069 27.625 28.738 -0.072 0.000 0.901 196 Q HN 0.655 nan 8.270 nan 0.000 0.429 197 Y N -2.034 118.132 120.300 -0.224 0.000 2.497 197 Y HA -0.006 4.543 4.550 -0.001 0.000 0.292 197 Y C 1.255 177.011 175.900 -0.241 0.000 1.137 197 Y CA 0.397 58.377 58.100 -0.199 0.000 1.285 197 Y CB -0.135 38.222 38.460 -0.171 0.000 0.991 197 Y HN 0.052 nan 8.280 nan 0.000 0.556 198 I N 0.659 120.647 120.570 -0.971 0.000 2.339 198 I HA -0.143 4.026 4.170 -0.001 0.000 0.245 198 I C 2.358 178.118 176.117 -0.595 0.000 1.096 198 I CA 0.709 61.493 61.300 -0.861 0.000 1.408 198 I CB -1.075 36.332 38.000 -0.990 0.000 1.092 198 I HN 0.360 nan 8.210 nan 0.000 0.423 199 L N 0.499 121.345 121.223 -0.629 0.000 1.989 199 L HA -0.250 4.090 4.340 -0.001 0.000 0.211 199 L C 2.228 178.941 176.870 -0.262 0.000 1.071 199 L CA 1.541 55.984 54.840 -0.662 0.000 0.749 199 L CB -0.977 40.658 42.059 -0.707 0.000 0.890 199 L HN 0.195 nan 8.230 nan 0.000 0.431 200 D N -0.187 120.118 120.400 -0.158 0.000 2.158 200 D HA -0.250 4.389 4.640 -0.001 0.000 0.197 200 D C 2.132 178.415 176.300 -0.028 0.000 0.995 200 D CA 1.320 55.300 54.000 -0.034 0.000 0.846 200 D CB -0.220 40.569 40.800 -0.019 0.000 0.941 200 D HN 0.256 nan 8.370 nan 0.000 0.456 201 M N 0.347 119.891 119.600 -0.093 0.000 2.132 201 M HA -0.121 4.358 4.480 -0.001 0.000 0.263 201 M C 2.070 178.348 176.300 -0.036 0.000 1.065 201 M CA 1.083 56.344 55.300 -0.064 0.000 1.122 201 M CB -0.317 32.225 32.600 -0.097 0.000 1.365 201 M HN 0.011 nan 8.290 nan 0.000 0.411 202 L N 0.092 121.270 121.223 -0.075 0.000 2.012 202 L HA -0.273 4.066 4.340 -0.001 0.000 0.210 202 L C 2.170 179.129 176.870 0.147 0.000 1.073 202 L CA 1.468 56.327 54.840 0.031 0.000 0.748 202 L CB -1.217 40.839 42.059 -0.004 0.000 0.891 202 L HN 0.246 nan 8.230 nan 0.000 0.431 203 D N 0.029 120.542 120.400 0.188 0.000 2.103 203 D HA -0.241 4.399 4.640 -0.001 0.000 0.190 203 D C 2.111 178.472 176.300 0.101 0.000 0.997 203 D CA 1.201 55.314 54.000 0.188 0.000 0.833 203 D CB -0.271 40.647 40.800 0.196 0.000 0.961 203 D HN 0.224 nan 8.370 nan 0.000 0.447 204 E N 0.316 120.556 120.200 0.067 0.000 2.187 204 E HA -0.203 4.147 4.350 -0.001 0.000 0.199 204 E C 1.391 178.018 176.600 0.045 0.000 1.004 204 E CA 0.964 57.391 56.400 0.045 0.000 0.813 204 E CB 0.162 29.879 29.700 0.028 0.000 0.736 204 E HN 0.151 nan 8.360 nan 0.000 0.468 205 K N -0.913 119.521 120.400 0.057 0.000 2.404 205 K HA 0.052 4.371 4.320 -0.001 0.000 0.194 205 K C 0.852 177.494 176.600 0.070 0.000 1.023 205 K CA 0.670 56.992 56.287 0.059 0.000 1.094 205 K CB 0.420 32.959 32.500 0.064 0.000 0.841 205 K HN 0.230 nan 8.250 nan 0.000 0.523 206 G N 2.472 111.319 108.800 0.079 0.000 2.314 206 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.292 206 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.292 206 G C -0.079 174.874 174.900 0.088 0.000 1.059 206 G CA 0.099 45.241 45.100 0.070 0.000 0.982 206 G HN 0.274 nan 8.290 nan 0.000 0.505 207 I N 0.680 121.335 120.570 0.142 0.000 2.377 207 I HA 0.596 4.765 4.170 -0.001 0.000 0.293 207 I C 0.837 177.089 176.117 0.224 0.000 0.987 207 I CA -0.646 60.769 61.300 0.191 0.000 1.185 207 I CB 1.830 39.981 38.000 0.252 0.000 1.341 207 I HN 0.340 nan 8.210 nan 0.000 0.455 208 A N 8.198 131.095 122.820 0.129 0.000 2.401 208 A HA 0.562 4.881 4.320 -0.001 0.000 0.259 208 A C -0.856 176.791 177.584 0.105 0.000 1.103 208 A CA -0.214 51.831 52.037 0.014 0.000 0.789 208 A CB 0.298 19.249 19.000 -0.082 0.000 1.035 208 A HN 0.830 nan 8.150 nan 0.000 0.491 209 W N 0.794 122.044 121.300 -0.083 0.000 3.213 209 W HA 0.663 5.322 4.660 -0.001 0.000 0.318 209 W C -1.065 175.380 176.519 -0.122 0.000 1.248 209 W CA -0.374 56.864 57.345 -0.180 0.000 1.187 209 W CB 0.889 30.262 29.460 -0.146 0.000 1.403 209 W HN 1.207 nan 8.180 nan 0.000 0.556 210 S N 1.508 117.281 115.700 0.122 0.000 2.533 210 S HA 0.659 5.128 4.470 -0.001 0.000 0.271 210 S C -1.061 173.671 174.600 0.219 0.000 1.143 210 S CA -0.985 57.262 58.200 0.078 0.000 0.891 210 S CB 1.570 64.778 63.200 0.013 0.000 1.105 210 S HN 0.552 nan 8.310 nan 0.000 0.468 211 L N 3.416 124.707 121.223 0.113 0.000 2.395 211 L HA 0.556 4.896 4.340 -0.001 0.000 0.269 211 L C 0.157 176.885 176.870 -0.236 0.000 1.133 211 L CA -0.446 54.477 54.840 0.139 0.000 0.812 211 L CB 0.269 42.434 42.059 0.176 0.000 1.125 211 L HN 0.688 nan 8.230 nan 0.000 0.452 212 H N 0.821 120.003 119.070 0.186 0.000 2.771 212 H HA 0.203 4.758 4.556 -0.001 0.000 0.361 212 H C -0.017 175.373 175.328 0.104 0.000 1.108 212 H CA -0.564 55.557 56.048 0.122 0.000 1.201 212 H CB 2.309 32.130 29.762 0.098 0.000 1.681 212 H HN 0.588 nan 8.280 nan 0.000 0.534 213 S N 1.416 117.216 115.700 0.166 0.000 2.436 213 S HA -0.039 4.430 4.470 -0.001 0.000 0.228 213 S C 1.080 175.748 174.600 0.112 0.000 1.014 213 S CA 0.727 58.996 58.200 0.115 0.000 0.950 213 S CB 0.222 63.469 63.200 0.078 0.000 0.784 213 S HN 0.712 nan 8.310 nan 0.000 0.504 214 S N -0.830 114.942 115.700 0.120 0.000 2.661 214 S HA 0.580 5.050 4.470 -0.001 0.000 0.285 214 S C 0.539 175.175 174.600 0.060 0.000 1.138 214 S CA -0.794 57.456 58.200 0.082 0.000 0.855 214 S CB 0.568 63.803 63.200 0.059 0.000 1.136 214 S HN 0.065 nan 8.310 nan 0.000 0.484 215 I N 1.386 121.978 120.570 0.037 0.000 2.333 215 I HA -0.048 4.121 4.170 -0.001 0.000 0.246 215 I C 2.398 178.495 176.117 -0.032 0.000 1.106 215 I CA 0.894 62.196 61.300 0.004 0.000 1.411 215 I CB -0.283 37.732 38.000 0.025 0.000 1.082 215 I HN 0.794 nan 8.210 nan 0.000 0.420 216 E N 1.761 121.964 120.200 0.005 0.000 2.209 216 E HA -0.285 4.065 4.350 -0.001 0.000 0.196 216 E C 1.460 178.040 176.600 -0.033 0.000 0.993 216 E CA 1.560 57.968 56.400 0.014 0.000 0.819 216 E CB -0.779 28.952 29.700 0.053 0.000 0.745 216 E HN 0.734 nan 8.360 nan 0.000 0.477 217 E N 1.232 121.406 120.200 -0.043 0.000 2.482 217 E HA -0.021 4.329 4.350 -0.001 0.000 0.196 217 E C 1.998 178.469 176.600 -0.215 0.000 1.047 217 E CA 1.092 57.452 56.400 -0.067 0.000 0.869 217 E CB 0.038 29.755 29.700 0.029 0.000 0.836 217 E HN 0.281 nan 8.360 nan 0.000 0.520 218 V N -2.621 117.109 119.914 -0.306 0.000 3.473 218 V HA 0.111 4.230 4.120 -0.001 0.000 0.253 218 V C 1.968 177.824 176.094 -0.396 0.000 1.340 218 V CA 0.440 62.417 62.300 -0.537 0.000 1.103 218 V CB 0.385 31.671 31.823 -0.896 0.000 0.881 218 V HN 0.093 nan 8.190 nan 0.000 0.451 219 M N 2.902 122.352 119.600 -0.250 0.000 2.513 219 M HA -0.300 4.179 4.480 -0.001 0.000 0.256 219 M C 2.187 178.366 176.300 -0.202 0.000 1.061 219 M CA 3.363 58.545 55.300 -0.196 0.000 1.065 219 M CB -1.200 31.311 32.600 -0.148 0.000 1.279 219 M HN 0.587 nan 8.290 nan 0.000 0.453 220 A N -0.940 121.762 122.820 -0.196 0.000 1.997 220 A HA -0.224 4.095 4.320 -0.001 0.000 0.221 220 A C 1.969 179.479 177.584 -0.124 0.000 1.172 220 A CA 2.217 54.157 52.037 -0.162 0.000 0.645 220 A CB -0.828 18.087 19.000 -0.141 0.000 0.813 220 A HN 0.732 nan 8.150 nan 0.000 0.454 221 E N -0.261 119.848 120.200 -0.152 0.000 2.190 221 E HA 0.054 4.404 4.350 -0.001 0.000 0.191 221 E C 1.064 177.705 176.600 0.068 0.000 0.978 221 E CA 0.654 57.028 56.400 -0.044 0.000 0.839 221 E CB -0.747 28.848 29.700 -0.176 0.000 0.787 221 E HN 0.576 nan 8.360 nan 0.000 0.473 222 V N 0.975 120.843 119.914 -0.076 0.000 2.740 222 V HA 0.044 4.164 4.120 -0.001 0.000 0.303 222 V C 0.679 176.772 176.094 -0.001 0.000 1.054 222 V CA 0.111 62.421 62.300 0.017 0.000 1.106 222 V CB 0.924 32.725 31.823 -0.037 0.000 0.957 222 V HN -0.080 nan 8.190 nan 0.000 0.486 223 D N 2.442 122.853 120.400 0.019 0.000 2.379 223 D HA 0.252 4.892 4.640 -0.001 0.000 0.218 223 D C 0.266 176.548 176.300 -0.031 0.000 1.006 223 D CA 0.813 54.782 54.000 -0.053 0.000 0.893 223 D CB 0.863 41.596 40.800 -0.111 0.000 1.019 223 D HN 0.432 nan 8.370 nan 0.000 0.503 224 I N 1.859 122.440 120.570 0.018 0.000 2.499 224 I HA 0.195 4.365 4.170 -0.001 0.000 0.288 224 I C -0.939 175.247 176.117 0.115 0.000 1.048 224 I CA -0.791 60.546 61.300 0.062 0.000 1.062 224 I CB 2.493 40.537 38.000 0.074 0.000 1.238 224 I HN -0.162 nan 8.210 nan 0.000 0.426 225 L N 8.315 129.613 121.223 0.125 0.000 2.283 225 L HA 0.377 4.717 4.340 -0.001 0.000 0.281 225 L C -1.260 175.724 176.870 0.190 0.000 1.033 225 L CA -0.448 54.476 54.840 0.140 0.000 0.848 225 L CB 0.532 42.641 42.059 0.084 0.000 1.226 225 L HN 0.402 nan 8.230 nan 0.000 0.429 226 Y N 5.890 126.248 120.300 0.097 0.000 2.477 226 Y HA 0.479 5.028 4.550 -0.001 0.000 0.349 226 Y C -0.135 175.778 175.900 0.022 0.000 0.977 226 Y CA -0.486 57.657 58.100 0.073 0.000 1.214 226 Y CB 0.614 39.128 38.460 0.091 0.000 1.124 226 Y HN 0.474 nan 8.280 nan 0.000 0.521 227 M N 4.907 124.363 119.600 -0.240 0.000 2.367 227 M HA 0.382 4.861 4.480 -0.001 0.000 0.339 227 M C 0.031 175.910 176.300 -0.702 0.000 1.177 227 M CA -0.354 54.785 55.300 -0.269 0.000 1.068 227 M CB 1.513 34.052 32.600 -0.101 0.000 1.602 227 M HN 0.661 nan 8.290 nan 0.000 0.457 228 T N -0.477 113.825 114.554 -0.419 0.000 2.901 228 T HA 0.673 5.022 4.350 -0.001 0.000 0.293 228 T C -0.550 174.089 174.700 -0.102 0.000 1.084 228 T CA -1.127 60.730 62.100 -0.406 0.000 1.008 228 T CB 2.722 71.523 68.868 -0.112 0.000 1.170 228 T HN 0.781 nan 8.240 nan 0.000 0.509 229 R N 0.836 121.351 120.500 0.026 0.000 2.486 229 R HA 0.595 4.934 4.340 -0.001 0.000 0.286 229 R C -1.016 175.329 176.300 0.076 0.000 0.999 229 R CA -0.715 55.456 56.100 0.118 0.000 0.993 229 R CB 1.173 31.572 30.300 0.165 0.000 1.084 229 R HN 0.563 nan 8.270 nan 0.000 0.487 230 V N 6.235 126.192 119.914 0.071 0.000 2.397 230 V HA 0.006 4.126 4.120 -0.001 0.000 0.262 230 V C 0.623 176.750 176.094 0.054 0.000 1.047 230 V CA -0.159 62.183 62.300 0.069 0.000 1.003 230 V CB 0.652 32.512 31.823 0.061 0.000 1.037 230 V HN 0.788 nan 8.190 nan 0.000 0.480 248 V N 3.510 123.447 119.914 0.038 0.000 2.915 248 V HA 0.712 4.831 4.120 -0.001 0.000 0.282 248 V C -2.117 173.996 176.094 0.032 0.000 1.445 248 V CA -0.737 61.582 62.300 0.031 0.000 0.953 248 V CB 1.254 33.092 31.823 0.024 0.000 1.140 248 V HN 2.385 nan 8.190 nan 0.000 0.440 249 L N 6.443 127.685 121.223 0.032 0.000 2.265 249 L HA 0.957 5.296 4.340 -0.001 0.000 0.288 249 L C 0.349 177.245 176.870 0.043 0.000 1.058 249 L CA 0.888 55.752 54.840 0.040 0.000 0.809 249 L CB 0.922 43.008 42.059 0.046 0.000 1.179 249 L HN 1.188 nan 8.230 nan 0.000 0.429 250 R N 3.557 124.086 120.500 0.048 0.000 2.778 250 R HA 0.808 5.148 4.340 -0.001 0.000 0.277 250 R C 0.876 177.216 176.300 0.067 0.000 0.977 250 R CA -0.066 56.064 56.100 0.049 0.000 0.950 250 R CB 0.454 30.773 30.300 0.032 0.000 1.165 250 R HN 0.983 nan 8.270 nan 0.000 0.474 251 A N 0.661 123.525 122.820 0.075 0.000 1.948 251 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 251 A C 2.363 179.999 177.584 0.087 0.000 1.177 251 A CA 2.743 54.836 52.037 0.094 0.000 0.636 251 A CB -0.894 18.159 19.000 0.089 0.000 0.815 251 A HN 1.650 nan 8.150 nan 0.000 0.449 252 S N 0.326 116.052 115.700 0.045 0.000 2.400 252 S HA -0.194 4.275 4.470 -0.001 0.000 0.232 252 S C 1.163 175.761 174.600 -0.003 0.000 1.025 252 S CA 1.439 59.637 58.200 -0.002 0.000 0.993 252 S CB -0.579 62.590 63.200 -0.051 0.000 0.808 252 S HN 0.566 nan 8.310 nan 0.000 0.478 253 D N 1.579 122.013 120.400 0.057 0.000 2.378 253 D HA 0.063 4.702 4.640 -0.001 0.000 0.222 253 D C 1.496 177.962 176.300 0.276 0.000 0.980 253 D CA 0.558 54.637 54.000 0.132 0.000 0.907 253 D CB -0.160 40.688 40.800 0.081 0.000 0.899 253 D HN 0.464 nan 8.370 nan 0.000 0.527 254 L N 1.086 122.451 121.223 0.238 0.000 2.592 254 L HA 0.009 4.348 4.340 -0.001 0.000 0.227 254 L C 2.169 179.124 176.870 0.142 0.000 1.127 254 L CA 0.057 54.978 54.840 0.136 0.000 0.884 254 L CB -0.563 41.573 42.059 0.129 0.000 1.065 254 L HN 0.141 nan 8.230 nan 0.000 0.457 255 H N 1.598 120.676 119.070 0.014 0.000 2.362 255 H HA -0.215 4.340 4.556 -0.001 0.000 0.294 255 H C 1.141 176.472 175.328 0.005 0.000 1.113 255 H CA 1.893 57.953 56.048 0.020 0.000 1.253 255 H CB -0.996 28.774 29.762 0.013 0.000 1.363 255 H HN 0.487 nan 8.280 nan 0.000 0.494 256 N N 1.309 119.546 118.700 -0.771 0.000 2.320 256 N HA 0.297 5.037 4.740 -0.001 0.000 0.237 256 N C -0.150 175.178 175.510 -0.304 0.000 1.129 256 N CA 0.264 52.997 53.050 -0.528 0.000 0.854 256 N CB 0.043 38.128 38.487 -0.669 0.000 1.083 256 N HN 0.534 nan 8.380 nan 0.000 0.504 257 A N 0.785 123.458 122.820 -0.246 0.000 2.293 257 A HA 0.400 4.719 4.320 -0.001 0.000 0.302 257 A C 0.281 177.767 177.584 -0.165 0.000 1.119 257 A CA -0.680 51.193 52.037 -0.274 0.000 0.823 257 A CB 0.939 19.621 19.000 -0.530 0.000 1.097 257 A HN 0.290 nan 8.150 nan 0.000 0.491 258 K N 1.089 121.406 120.400 -0.139 0.000 2.319 258 K HA 0.283 4.602 4.320 -0.001 0.000 0.265 258 K C 1.265 177.887 176.600 0.037 0.000 1.000 258 K CA 0.332 56.585 56.287 -0.058 0.000 0.943 258 K CB 0.613 33.072 32.500 -0.070 0.000 0.950 258 K HN 0.713 nan 8.250 nan 0.000 0.485 259 A N 2.711 125.557 122.820 0.043 0.000 1.986 259 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 259 A C 1.690 179.298 177.584 0.040 0.000 1.171 259 A CA 2.001 54.076 52.037 0.064 0.000 0.640 259 A CB -0.640 18.360 19.000 -0.000 0.000 0.811 259 A HN 0.947 nan 8.150 nan 0.000 0.451 260 N N -1.238 117.454 118.700 -0.014 0.000 2.422 260 N HA 0.001 4.741 4.740 -0.001 0.000 0.181 260 N C 0.868 176.345 175.510 -0.055 0.000 1.080 260 N CA 0.114 53.121 53.050 -0.071 0.000 0.893 260 N CB -0.270 38.154 38.487 -0.104 0.000 0.973 260 N HN 0.439 nan 8.380 nan 0.000 0.456 261 M N 1.871 121.471 119.600 0.001 0.000 2.251 261 M HA 0.043 4.522 4.480 -0.001 0.000 0.343 261 M C -0.848 175.501 176.300 0.081 0.000 1.245 261 M CA 0.655 55.937 55.300 -0.030 0.000 1.061 261 M CB 0.408 32.907 32.600 -0.168 0.000 1.723 261 M HN -0.109 nan 8.290 nan 0.000 0.449 262 K N 4.424 124.829 120.400 0.008 0.000 2.378 262 K HA 0.497 4.816 4.320 -0.001 0.000 0.252 262 K C -1.423 175.252 176.600 0.125 0.000 0.931 262 K CA -0.670 55.642 56.287 0.041 0.000 0.794 262 K CB 2.117 34.546 32.500 -0.118 0.000 1.181 262 K HN 0.553 nan 8.250 nan 0.000 0.425 263 V N 4.885 124.931 119.914 0.220 0.000 2.348 263 V HA 0.342 4.461 4.120 -0.001 0.000 0.270 263 V C 0.207 176.498 176.094 0.327 0.000 1.037 263 V CA -0.659 61.793 62.300 0.254 0.000 0.872 263 V CB 0.474 32.478 31.823 0.301 0.000 1.002 263 V HN 0.460 nan 8.190 nan 0.000 0.464 264 L N 4.658 126.013 121.223 0.221 0.000 2.334 264 L HA 0.713 5.052 4.340 -0.001 0.000 0.272 264 L C -0.428 176.380 176.870 -0.102 0.000 1.020 264 L CA -0.656 54.273 54.840 0.147 0.000 0.812 264 L CB 1.777 43.947 42.059 0.184 0.000 1.264 264 L HN 0.591 nan 8.230 nan 0.000 0.439 265 H N 2.847 121.770 119.070 -0.244 0.000 3.154 265 H HA 0.180 4.735 4.556 -0.001 0.000 0.330 265 H C -2.383 172.794 175.328 -0.251 0.000 1.033 265 H CA -1.102 54.712 56.048 -0.389 0.000 1.393 265 H CB 2.995 32.531 29.762 -0.376 0.000 1.951 265 H HN 0.231 nan 8.280 nan 0.000 0.466 266 P HA -0.050 nan 4.420 nan 0.000 0.220 266 P C -0.017 177.398 177.300 0.192 0.000 1.148 266 P CA 0.597 63.746 63.100 0.082 0.000 0.803 266 P CB 0.975 32.726 31.700 0.086 0.000 0.782 267 L N -3.037 118.412 121.223 0.378 0.000 0.586 267 L HA -0.098 4.241 4.340 -0.001 0.000 0.356 267 L C -2.461 174.490 176.870 0.135 0.000 1.005 267 L CA -0.886 54.034 54.840 0.133 0.000 1.223 267 L CB -1.566 40.530 42.059 0.062 0.000 0.023 267 L HN 0.029 nan 8.230 nan 0.000 0.092 268 P HA 0.363 nan 4.420 nan 0.000 0.276 268 P C -1.357 175.867 177.300 -0.127 0.000 1.244 268 P CA -0.468 62.625 63.100 -0.013 0.000 0.801 268 P CB 0.957 32.667 31.700 0.017 0.000 1.006 269 R N 0.215 120.521 120.500 -0.324 0.000 2.711 269 R HA 0.622 4.962 4.340 -0.001 0.000 0.284 269 R C 0.405 176.592 176.300 -0.190 0.000 0.968 269 R CA -0.850 54.985 56.100 -0.440 0.000 0.924 269 R CB 0.605 30.346 30.300 -0.931 0.000 1.162 269 R HN 0.248 nan 8.270 nan 0.000 0.465 270 V N -1.176 118.676 119.914 -0.103 0.000 4.825 270 V HA 0.205 4.325 4.120 -0.001 0.000 0.171 270 V C 0.831 176.894 176.094 -0.053 0.000 1.220 270 V CA 0.534 62.803 62.300 -0.052 0.000 1.426 270 V CB -0.186 31.629 31.823 -0.013 0.000 1.936 270 V HN 0.891 nan 8.190 nan 0.000 0.388 271 D N 0.569 120.955 120.400 -0.022 0.000 2.348 271 D HA -0.127 4.512 4.640 -0.001 0.000 0.211 271 D C 1.775 178.067 176.300 -0.014 0.000 0.998 271 D CA 0.895 54.886 54.000 -0.015 0.000 0.873 271 D CB -0.516 40.285 40.800 0.001 0.000 0.925 271 D HN 0.767 nan 8.370 nan 0.000 0.524 272 E N 1.569 121.764 120.200 -0.009 0.000 2.171 272 E HA -0.189 4.160 4.350 -0.001 0.000 0.197 272 E C 0.650 177.242 176.600 -0.013 0.000 0.997 272 E CA 0.689 57.096 56.400 0.011 0.000 0.810 272 E CB -0.254 29.480 29.700 0.058 0.000 0.738 272 E HN 0.392 nan 8.360 nan 0.000 0.467 273 I N 1.662 122.188 120.570 -0.074 0.000 2.420 273 I HA 0.331 4.500 4.170 -0.001 0.000 0.282 273 I C -0.114 175.968 176.117 -0.059 0.000 1.019 273 I CA -0.928 60.316 61.300 -0.094 0.000 1.130 273 I CB 1.649 39.490 38.000 -0.265 0.000 1.262 273 I HN -0.003 nan 8.210 nan 0.000 0.454 274 A N 3.803 126.622 122.820 -0.002 0.000 2.540 274 A HA 0.156 4.476 4.320 -0.001 0.000 0.239 274 A C 1.579 179.192 177.584 0.048 0.000 1.061 274 A CA 0.327 52.376 52.037 0.021 0.000 0.758 274 A CB 0.097 19.117 19.000 0.032 0.000 0.991 274 A HN 0.889 nan 8.150 nan 0.000 0.502 275 T N -0.540 114.047 114.554 0.055 0.000 2.996 275 T HA -0.187 4.163 4.350 -0.001 0.000 0.271 275 T C 0.876 175.640 174.700 0.107 0.000 1.126 275 T CA 1.560 63.716 62.100 0.094 0.000 1.103 275 T CB -0.574 68.342 68.868 0.079 0.000 0.870 275 T HN 0.819 nan 8.240 nan 0.000 0.528 276 D N 1.225 121.676 120.400 0.085 0.000 2.348 276 D HA -0.042 4.597 4.640 -0.001 0.000 0.216 276 D C 1.765 178.130 176.300 0.108 0.000 0.970 276 D CA 0.216 54.266 54.000 0.083 0.000 0.889 276 D CB -0.645 40.192 40.800 0.061 0.000 0.912 276 D HN 0.427 nan 8.370 nan 0.000 0.524 277 V N 1.232 121.230 119.914 0.140 0.000 2.379 277 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 277 V C 1.676 177.895 176.094 0.208 0.000 1.044 277 V CA 1.819 64.231 62.300 0.186 0.000 1.036 277 V CB -0.646 31.312 31.823 0.225 0.000 0.664 277 V HN 0.087 nan 8.190 nan 0.000 0.453 278 D N 1.046 121.595 120.400 0.248 0.000 2.220 278 D HA -0.232 4.407 4.640 -0.001 0.000 0.198 278 D C 1.968 178.331 176.300 0.105 0.000 1.001 278 D CA 1.473 55.595 54.000 0.203 0.000 0.875 278 D CB -0.335 40.638 40.800 0.288 0.000 0.921 278 D HN 0.484 nan 8.370 nan 0.000 0.454 279 K N 0.286 120.745 120.400 0.099 0.000 2.243 279 K HA 0.043 4.363 4.320 -0.001 0.000 0.201 279 K C 1.056 177.689 176.600 0.056 0.000 1.051 279 K CA 0.372 56.698 56.287 0.066 0.000 0.970 279 K CB -0.557 31.977 32.500 0.057 0.000 0.755 279 K HN 0.266 nan 8.250 nan 0.000 0.465 280 T N -0.064 114.536 114.554 0.076 0.000 2.903 280 T HA 0.072 4.421 4.350 -0.001 0.000 0.314 280 T C -1.770 172.940 174.700 0.016 0.000 1.078 280 T CA -1.327 60.812 62.100 0.065 0.000 1.114 280 T CB 0.597 69.548 68.868 0.138 0.000 0.987 280 T HN -0.078 nan 8.240 nan 0.000 0.548 281 P HA 0.015 nan 4.420 nan 0.000 0.237 281 P C 0.938 178.112 177.300 -0.211 0.000 1.178 281 P CA 0.752 63.760 63.100 -0.154 0.000 0.766 281 P CB -0.047 31.505 31.700 -0.246 0.000 0.876 282 H N -0.545 118.579 119.070 0.091 0.000 2.562 282 H HA 0.297 4.853 4.556 -0.001 0.000 0.267 282 H C 0.846 176.265 175.328 0.151 0.000 0.959 282 H CA 0.011 56.113 56.048 0.088 0.000 1.204 282 H CB -0.101 29.699 29.762 0.063 0.000 1.430 282 H HN 0.052 nan 8.280 nan 0.000 0.545 283 A N 0.931 123.866 122.820 0.192 0.000 2.491 283 A HA -0.008 4.312 4.320 -0.001 0.000 0.261 283 A C 0.332 177.899 177.584 -0.027 0.000 1.101 283 A CA -0.026 52.008 52.037 -0.004 0.000 0.772 283 A CB -0.296 18.596 19.000 -0.181 0.000 1.043 283 A HN 0.675 nan 8.150 nan 0.000 0.501 284 W N 3.489 124.567 121.300 -0.370 0.000 2.055 284 W HA 0.055 4.715 4.660 -0.001 0.000 0.293 284 W C 0.316 176.698 176.519 -0.228 0.000 0.886 284 W CA 0.048 57.255 57.345 -0.231 0.000 1.384 284 W CB 0.252 29.685 29.460 -0.045 0.000 1.068 284 W HN 1.088 nan 8.180 nan 0.000 0.513 285 Y N -1.578 118.656 120.300 -0.110 0.000 2.274 285 Y HA -0.161 4.389 4.550 -0.001 0.000 0.290 285 Y C 1.753 177.452 175.900 -0.335 0.000 1.145 285 Y CA 1.254 59.201 58.100 -0.254 0.000 1.203 285 Y CB -1.566 36.674 38.460 -0.366 0.000 0.984 285 Y HN -0.240 nan 8.280 nan 0.000 0.533 286 F N 0.593 120.404 119.950 -0.233 0.000 2.187 286 F HA -0.066 4.460 4.527 -0.001 0.000 0.295 286 F C 2.316 177.962 175.800 -0.256 0.000 1.091 286 F CA 0.872 58.762 58.000 -0.183 0.000 1.308 286 F CB -1.026 37.860 39.000 -0.190 0.000 1.030 286 F HN -0.010 nan 8.300 nan 0.000 0.487 287 Q N 0.230 119.803 119.800 -0.379 0.000 2.135 287 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 287 Q C 2.230 178.123 176.000 -0.179 0.000 0.981 287 Q CA 1.651 57.153 55.803 -0.503 0.000 0.856 287 Q CB -0.498 27.353 28.738 -1.479 0.000 0.902 287 Q HN 0.511 nan 8.270 nan 0.000 0.425 288 Q N -0.158 119.573 119.800 -0.115 0.000 2.002 288 Q HA -0.215 4.124 4.340 -0.001 0.000 0.204 288 Q C 1.988 178.057 176.000 0.115 0.000 0.988 288 Q CA 1.635 57.509 55.803 0.119 0.000 0.843 288 Q CB -0.265 28.571 28.738 0.164 0.000 0.908 288 Q HN 0.430 nan 8.270 nan 0.000 0.420 289 A N 0.519 123.392 122.820 0.087 0.000 1.908 289 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 289 A C 2.283 179.890 177.584 0.039 0.000 1.181 289 A CA 1.792 53.881 52.037 0.087 0.000 0.627 289 A CB -1.449 17.629 19.000 0.130 0.000 0.818 289 A HN 0.648 nan 8.150 nan 0.000 0.445 290 G N -0.358 108.460 108.800 0.030 0.000 2.450 290 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.220 290 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.220 290 G C 1.364 176.234 174.900 -0.050 0.000 1.130 290 G CA 1.131 46.222 45.100 -0.016 0.000 0.760 290 G HN 0.733 nan 8.290 nan 0.000 0.557 291 N N 0.365 119.132 118.700 0.113 0.000 2.453 291 N HA -0.029 4.710 4.740 -0.001 0.000 0.183 291 N C 2.326 177.817 175.510 -0.032 0.000 1.041 291 N CA 0.375 53.559 53.050 0.223 0.000 0.900 291 N CB -0.117 38.666 38.487 0.493 0.000 0.961 291 N HN 0.336 nan 8.380 nan 0.000 0.443 292 G N 1.629 110.384 108.800 -0.075 0.000 2.475 292 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.220 292 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.220 292 G C 1.375 176.103 174.900 -0.286 0.000 1.125 292 G CA 0.455 45.467 45.100 -0.146 0.000 0.755 292 G HN 0.180 nan 8.290 nan 0.000 0.565 293 I N 0.433 120.753 120.570 -0.417 0.000 2.142 293 I HA -0.111 4.059 4.170 -0.001 0.000 0.240 293 I C 2.578 178.350 176.117 -0.574 0.000 1.078 293 I CA 1.223 62.180 61.300 -0.573 0.000 1.343 293 I CB -1.231 36.281 38.000 -0.814 0.000 1.046 293 I HN 0.134 nan 8.210 nan 0.000 0.405 294 F N 1.329 121.149 119.950 -0.217 0.000 2.163 294 F HA -0.020 4.507 4.527 -0.001 0.000 0.297 294 F C 2.720 178.295 175.800 -0.375 0.000 1.094 294 F CA 0.977 58.781 58.000 -0.328 0.000 1.290 294 F CB -1.492 37.213 39.000 -0.492 0.000 1.017 294 F HN -0.009 nan 8.300 nan 0.000 0.483 295 A N 0.899 123.553 122.820 -0.276 0.000 1.883 295 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 295 A C 2.356 179.850 177.584 -0.151 0.000 1.186 295 A CA 1.778 53.695 52.037 -0.200 0.000 0.624 295 A CB -0.730 18.196 19.000 -0.125 0.000 0.822 295 A HN 0.346 nan 8.150 nan 0.000 0.444 296 R N -0.894 119.467 120.500 -0.232 0.000 2.075 296 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 296 R C 2.483 178.719 176.300 -0.107 0.000 1.126 296 R CA 1.397 57.330 56.100 -0.279 0.000 0.963 296 R CB -0.394 29.534 30.300 -0.619 0.000 0.858 296 R HN 0.668 nan 8.270 nan 0.000 0.435 297 Q N 0.423 120.164 119.800 -0.098 0.000 2.061 297 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 297 Q C 2.258 178.266 176.000 0.013 0.000 0.984 297 Q CA 1.694 57.484 55.803 -0.021 0.000 0.846 297 Q CB -0.139 28.598 28.738 -0.002 0.000 0.902 297 Q HN 0.388 nan 8.270 nan 0.000 0.421 298 A N 0.723 123.541 122.820 -0.003 0.000 1.865 298 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 298 A C 2.011 179.622 177.584 0.045 0.000 1.191 298 A CA 1.449 53.498 52.037 0.020 0.000 0.623 298 A CB -0.900 18.099 19.000 -0.002 0.000 0.826 298 A HN 0.392 nan 8.150 nan 0.000 0.444 299 L N -0.323 120.927 121.223 0.045 0.000 2.043 299 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 299 L C 2.384 179.312 176.870 0.098 0.000 1.075 299 L CA 1.769 56.658 54.840 0.081 0.000 0.752 299 L CB -0.438 41.682 42.059 0.102 0.000 0.891 299 L HN 0.438 nan 8.230 nan 0.000 0.432 300 L N -1.228 120.057 121.223 0.104 0.000 2.056 300 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 300 L C 2.653 179.571 176.870 0.080 0.000 1.078 300 L CA 1.180 56.083 54.840 0.105 0.000 0.749 300 L CB -0.914 41.213 42.059 0.113 0.000 0.901 300 L HN 0.337 nan 8.230 nan 0.000 0.433 301 A N 0.148 123.012 122.820 0.073 0.000 1.877 301 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 301 A C 2.263 179.905 177.584 0.096 0.000 1.186 301 A CA 1.503 53.585 52.037 0.075 0.000 0.620 301 A CB -0.758 18.280 19.000 0.063 0.000 0.822 301 A HN 0.326 nan 8.150 nan 0.000 0.443 302 L N -0.672 120.606 121.223 0.093 0.000 1.989 302 L HA -0.184 4.155 4.340 -0.001 0.000 0.211 302 L C 2.541 179.495 176.870 0.140 0.000 1.071 302 L CA 1.359 56.266 54.840 0.112 0.000 0.749 302 L CB -0.604 41.512 42.059 0.094 0.000 0.890 302 L HN 0.242 nan 8.230 nan 0.000 0.431 303 V N -0.177 119.790 119.914 0.088 0.000 2.490 303 V HA -0.257 3.862 4.120 -0.001 0.000 0.250 303 V C 2.086 178.160 176.094 -0.033 0.000 1.061 303 V CA 1.620 63.933 62.300 0.022 0.000 1.064 303 V CB -0.257 31.574 31.823 0.013 0.000 0.670 303 V HN 0.369 nan 8.190 nan 0.000 0.461 304 L N -1.125 120.129 121.223 0.052 0.000 2.513 304 L HA 0.237 4.576 4.340 -0.001 0.000 0.222 304 L C 0.605 177.609 176.870 0.223 0.000 1.096 304 L CA 0.123 54.997 54.840 0.057 0.000 0.857 304 L CB 0.030 42.117 42.059 0.048 0.000 1.026 304 L HN 0.286 nan 8.230 nan 0.000 0.469 305 N N 0.076 118.945 118.700 0.281 0.000 2.319 305 N HA 0.465 5.205 4.740 -0.001 0.000 0.305 305 N C -0.664 174.974 175.510 0.213 0.000 1.103 305 N CA -0.491 52.712 53.050 0.255 0.000 0.815 305 N CB 1.089 39.648 38.487 0.121 0.000 1.288 305 N HN -0.004 nan 8.380 nan 0.000 0.493 306 R N 0.000 120.455 120.500 -0.075 0.000 2.786 306 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 306 R CA 0.000 55.855 56.100 -0.408 0.000 0.921 306 R CB 0.000 30.195 30.300 -0.175 0.000 0.687 306 R HN 0.000 nan 8.270 nan 0.000 0.535