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 1qpp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTAAV FDGSEKSMTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLD PGAKSMVRLS TTPDISKLPQ DRESLFYFNL REIPPRXXXX DATA SEQUENCE XXXQIALQTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VMLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.352 177.584 -0.386 0.000 1.274 1 A CA 0.000 51.688 52.037 -0.582 0.000 0.836 1 A CB 0.000 18.851 19.000 -0.248 0.000 0.831 2 V N 2.170 121.915 119.914 -0.281 0.000 2.461 2 V HA 0.560 4.680 4.120 0.000 0.000 0.275 2 V C 0.591 176.648 176.094 -0.062 0.000 1.047 2 V CA -0.145 62.081 62.300 -0.124 0.000 0.955 2 V CB 1.305 33.105 31.823 -0.038 0.000 0.988 2 V HN 0.856 nan 8.190 nan 0.000 0.471 3 S N 5.179 120.855 115.700 -0.041 0.000 2.509 3 S HA 0.688 5.158 4.470 0.000 0.000 0.297 3 S C -0.384 174.218 174.600 0.004 0.000 1.118 3 S CA -0.543 57.646 58.200 -0.018 0.000 1.074 3 S CB 1.576 64.761 63.200 -0.024 0.000 1.038 3 S HN 0.544 nan 8.310 nan 0.000 0.498 4 L N 2.077 123.310 121.223 0.016 0.000 2.375 4 L HA 0.358 4.698 4.340 0.000 0.000 0.268 4 L C 0.895 177.765 176.870 -0.000 0.000 1.058 4 L CA -0.577 54.275 54.840 0.020 0.000 0.803 4 L CB 1.082 43.171 42.059 0.050 0.000 1.212 4 L HN 0.763 nan 8.230 nan 0.000 0.451 5 D N 0.993 121.383 120.400 -0.018 0.000 2.355 5 D HA -0.036 4.604 4.640 0.000 0.000 0.218 5 D C 0.286 176.580 176.300 -0.009 0.000 1.004 5 D CA 0.272 54.261 54.000 -0.019 0.000 0.880 5 D CB 0.271 41.051 40.800 -0.033 0.000 0.911 5 D HN 0.417 nan 8.370 nan 0.000 0.528 6 R N -1.365 119.133 120.500 -0.003 0.000 2.728 6 R HA 0.270 4.610 4.340 0.000 0.000 0.274 6 R C -0.170 176.148 176.300 0.030 0.000 1.030 6 R CA -0.314 55.795 56.100 0.015 0.000 0.876 6 R CB -0.268 30.040 30.300 0.012 0.000 1.259 6 R HN -0.093 nan 8.270 nan 0.000 0.468 7 T N -2.661 111.920 114.554 0.045 0.000 3.069 7 T HA 0.532 4.882 4.350 0.000 0.000 0.252 7 T C 0.430 175.172 174.700 0.070 0.000 1.053 7 T CA 0.363 62.498 62.100 0.058 0.000 0.964 7 T CB 0.174 69.076 68.868 0.058 0.000 1.005 7 T HN 0.873 nan 8.240 nan 0.000 0.532 8 A N 0.214 123.076 122.820 0.069 0.000 2.583 8 A HA 0.779 5.099 4.320 0.000 0.000 0.298 8 A C -1.289 176.343 177.584 0.080 0.000 1.055 8 A CA -0.595 51.490 52.037 0.080 0.000 0.714 8 A CB 0.685 19.785 19.000 0.166 0.000 1.277 8 A HN 0.864 nan 8.150 nan 0.000 0.406 9 A N 1.093 123.948 122.820 0.057 0.000 2.343 9 A HA 0.720 5.040 4.320 0.000 0.000 0.316 9 A C -0.816 176.869 177.584 0.168 0.000 1.104 9 A CA -0.502 51.574 52.037 0.066 0.000 0.768 9 A CB 1.291 20.285 19.000 -0.010 0.000 1.213 9 A HN 1.539 nan 8.150 nan 0.000 0.456 10 V N 2.762 122.776 119.914 0.167 0.000 2.383 10 V HA 0.293 4.413 4.120 0.000 0.000 0.275 10 V C -0.739 175.441 176.094 0.144 0.000 1.036 10 V CA -0.157 62.268 62.300 0.208 0.000 0.889 10 V CB 0.793 32.687 31.823 0.117 0.000 0.985 10 V HN 0.739 nan 8.190 nan 0.000 0.459 11 F N 4.665 124.659 119.950 0.074 0.000 2.350 11 F HA 0.382 4.909 4.527 -0.000 0.000 0.365 11 F C 0.489 176.256 175.800 -0.055 0.000 1.122 11 F CA -1.230 56.792 58.000 0.037 0.000 1.139 11 F CB 0.630 39.700 39.000 0.117 0.000 1.220 11 F HN 0.545 nan 8.300 nan 0.000 0.499 12 D N 4.059 124.488 120.400 0.047 0.000 2.382 12 D HA 0.089 4.729 4.640 0.000 0.000 0.259 12 D C 1.389 177.792 176.300 0.172 0.000 1.224 12 D CA 0.466 54.494 54.000 0.046 0.000 0.894 12 D CB 1.530 42.315 40.800 -0.025 0.000 1.127 12 D HN 0.785 nan 8.370 nan 0.000 0.487 13 G N 2.643 111.443 108.800 -0.002 0.000 2.509 13 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 13 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 13 G C 1.577 176.555 174.900 0.129 0.000 1.124 13 G CA 0.376 45.473 45.100 -0.005 0.000 0.776 13 G HN 0.504 nan 8.290 nan 0.000 0.547 14 S N 0.177 115.927 115.700 0.083 0.000 2.382 14 S HA -0.003 4.467 4.470 0.000 0.000 0.228 14 S C 1.125 175.784 174.600 0.098 0.000 1.027 14 S CA 0.638 58.881 58.200 0.073 0.000 0.991 14 S CB -0.018 63.206 63.200 0.039 0.000 0.823 14 S HN 0.408 nan 8.310 nan 0.000 0.469 15 E N 1.215 121.487 120.200 0.122 0.000 2.318 15 E HA 0.137 4.487 4.350 0.000 0.000 0.265 15 E C 0.770 177.515 176.600 0.241 0.000 1.069 15 E CA -0.200 56.269 56.400 0.115 0.000 0.893 15 E CB 0.548 30.250 29.700 0.003 0.000 1.076 15 E HN 0.398 nan 8.360 nan 0.000 0.414 16 K N -0.982 119.527 120.400 0.181 0.000 2.353 16 K HA 0.115 4.435 4.320 0.000 0.000 0.195 16 K C 0.410 177.175 176.600 0.274 0.000 1.031 16 K CA -0.027 56.386 56.287 0.211 0.000 1.079 16 K CB 0.440 33.010 32.500 0.117 0.000 0.857 16 K HN 0.323 nan 8.250 nan 0.000 0.535 17 S N 0.404 116.227 115.700 0.205 0.000 2.636 17 S HA 0.670 5.140 4.470 0.000 0.000 0.268 17 S C -0.929 173.594 174.600 -0.129 0.000 1.159 17 S CA -0.981 57.305 58.200 0.143 0.000 0.815 17 S CB 1.498 64.754 63.200 0.094 0.000 1.130 17 S HN 0.367 nan 8.310 nan 0.000 0.471 18 M N -0.358 119.132 119.600 -0.184 0.000 2.790 18 M HA 0.668 5.148 4.480 0.000 0.000 0.272 18 M C -1.443 174.760 176.300 -0.162 0.000 1.168 18 M CA -0.692 54.456 55.300 -0.252 0.000 0.829 18 M CB 1.449 33.768 32.600 -0.468 0.000 1.675 18 M HN 0.907 nan 8.290 nan 0.000 0.505 19 T N 0.184 114.652 114.554 -0.143 0.000 2.924 19 T HA 0.850 5.200 4.350 0.000 0.000 0.291 19 T C -0.811 173.802 174.700 -0.146 0.000 1.045 19 T CA -0.892 61.138 62.100 -0.117 0.000 1.015 19 T CB 1.853 70.676 68.868 -0.074 0.000 1.103 19 T HN 0.733 nan 8.240 nan 0.000 0.496 20 L N 1.510 122.635 121.223 -0.163 0.000 2.362 20 L HA 0.524 4.864 4.340 0.000 0.000 0.275 20 L C -0.635 176.167 176.870 -0.113 0.000 0.998 20 L CA -1.139 53.591 54.840 -0.184 0.000 0.820 20 L CB 1.773 43.628 42.059 -0.340 0.000 1.270 20 L HN 0.642 nan 8.230 nan 0.000 0.415 21 D N 4.143 124.497 120.400 -0.078 0.000 2.256 21 D HA 0.580 5.220 4.640 0.000 0.000 0.250 21 D C -0.255 176.028 176.300 -0.028 0.000 1.093 21 D CA 0.070 54.044 54.000 -0.043 0.000 0.882 21 D CB 2.426 43.206 40.800 -0.033 0.000 1.185 21 D HN 0.440 nan 8.370 nan 0.000 0.437 22 I N -1.798 118.767 120.570 -0.007 0.000 3.042 22 I HA 0.707 4.877 4.170 0.000 0.000 0.310 22 I C -0.736 175.385 176.117 0.007 0.000 1.117 22 I CA -0.838 60.467 61.300 0.009 0.000 1.003 22 I CB 2.470 40.493 38.000 0.038 0.000 1.228 22 I HN 0.314 nan 8.210 nan 0.000 0.443 23 S N 1.680 117.381 115.700 0.002 0.000 2.537 23 S HA 0.397 4.867 4.470 0.000 0.000 0.271 23 S C -1.403 173.185 174.600 -0.019 0.000 1.148 23 S CA -0.878 57.321 58.200 -0.002 0.000 0.868 23 S CB 1.556 64.752 63.200 -0.006 0.000 1.115 23 S HN 0.857 nan 8.310 nan 0.000 0.461 24 N N 1.331 120.025 118.700 -0.011 0.000 2.469 24 N HA 0.260 5.000 4.740 0.000 0.000 0.239 24 N C -0.246 175.239 175.510 -0.041 0.000 1.053 24 N CA -0.346 52.682 53.050 -0.037 0.000 0.937 24 N CB 0.637 39.146 38.487 0.036 0.000 1.163 24 N HN 0.603 nan 8.380 nan 0.000 0.509 25 D N 0.853 121.206 120.400 -0.078 0.000 2.363 25 D HA -0.069 4.571 4.640 0.000 0.000 0.226 25 D C -0.127 176.150 176.300 -0.037 0.000 1.020 25 D CA 0.491 54.460 54.000 -0.052 0.000 0.892 25 D CB -0.091 40.674 40.800 -0.059 0.000 0.900 25 D HN 0.452 nan 8.370 nan 0.000 0.531 26 N N 1.332 120.010 118.700 -0.037 0.000 2.411 26 N HA 0.015 4.755 4.740 0.000 0.000 0.259 26 N C 0.221 175.761 175.510 0.051 0.000 1.103 26 N CA 0.045 53.112 53.050 0.028 0.000 0.954 26 N CB 0.623 39.178 38.487 0.113 0.000 1.085 26 N HN -0.074 nan 8.380 nan 0.000 0.485 27 K N 2.558 122.981 120.400 0.039 0.000 2.627 27 K HA 0.102 4.422 4.320 0.000 0.000 0.212 27 K C 0.483 177.108 176.600 0.041 0.000 1.041 27 K CA 0.235 56.543 56.287 0.035 0.000 1.205 27 K CB 0.553 33.066 32.500 0.022 0.000 0.936 27 K HN 0.610 nan 8.250 nan 0.000 0.489 28 Q N -0.783 119.052 119.800 0.057 0.000 2.035 28 Q HA 0.227 4.567 4.340 0.000 0.000 0.158 28 Q C -0.097 175.940 176.000 0.062 0.000 0.557 28 Q CA -0.310 55.524 55.803 0.052 0.000 0.817 28 Q CB 0.495 29.262 28.738 0.048 0.000 1.066 28 Q HN 0.101 nan 8.270 nan 0.000 0.353 29 L N 4.056 125.331 121.223 0.086 0.000 2.375 29 L HA 0.368 4.708 4.340 0.000 0.000 0.271 29 L C -2.227 174.721 176.870 0.130 0.000 1.107 29 L CA -1.817 53.066 54.840 0.072 0.000 0.806 29 L CB 0.519 42.601 42.059 0.039 0.000 1.146 29 L HN 0.100 nan 8.230 nan 0.000 0.447 30 P HA 0.312 nan 4.420 nan 0.000 0.282 30 P C -1.667 175.664 177.300 0.051 0.000 1.259 30 P CA -0.411 62.754 63.100 0.108 0.000 0.826 30 P CB 1.023 32.752 31.700 0.048 0.000 1.064 31 Y N -0.706 119.609 120.300 0.024 0.000 2.545 31 Y HA 0.430 4.980 4.550 0.000 0.000 0.348 31 Y C 0.321 176.241 175.900 0.033 0.000 1.002 31 Y CA -0.840 57.277 58.100 0.028 0.000 1.039 31 Y CB 1.874 40.352 38.460 0.031 0.000 1.271 31 Y HN 0.125 nan 8.280 nan 0.000 0.467 32 L N 2.135 123.456 121.223 0.162 0.000 2.399 32 L HA 0.850 5.190 4.340 0.000 0.000 0.265 32 L C -0.453 176.515 176.870 0.164 0.000 1.089 32 L CA -1.019 53.896 54.840 0.125 0.000 0.802 32 L CB 1.353 43.458 42.059 0.076 0.000 1.180 32 L HN 0.751 nan 8.230 nan 0.000 0.454 33 A N 2.167 125.069 122.820 0.136 0.000 2.476 33 A HA 0.498 4.818 4.320 0.000 0.000 0.280 33 A C -1.068 176.603 177.584 0.146 0.000 1.081 33 A CA -0.565 51.557 52.037 0.140 0.000 0.753 33 A CB 1.036 20.112 19.000 0.126 0.000 1.248 33 A HN 0.698 nan 8.150 nan 0.000 0.424 34 Q N 0.968 120.876 119.800 0.180 0.000 2.256 34 Q HA 0.661 5.001 4.340 0.000 0.000 0.254 34 Q C -0.041 176.111 176.000 0.253 0.000 0.916 34 Q CA -0.240 55.709 55.803 0.243 0.000 0.932 34 Q CB 2.079 31.010 28.738 0.322 0.000 1.207 34 Q HN 0.899 nan 8.270 nan 0.000 0.426 35 A N 2.860 125.826 122.820 0.244 0.000 2.365 35 A HA 0.833 5.153 4.320 0.000 0.000 0.318 35 A C -1.650 176.074 177.584 0.232 0.000 1.091 35 A CA -0.556 51.523 52.037 0.071 0.000 0.763 35 A CB 0.699 19.804 19.000 0.174 0.000 1.248 35 A HN 0.802 nan 8.150 nan 0.000 0.442 36 W N 1.297 122.466 121.300 -0.217 0.000 3.066 36 W HA 0.726 5.386 4.660 0.000 0.000 0.330 36 W C -1.913 174.549 176.519 -0.095 0.000 1.253 36 W CA -0.962 56.326 57.345 -0.095 0.000 1.187 36 W CB 0.675 30.098 29.460 -0.062 0.000 1.434 36 W HN 0.418 nan 8.180 nan 0.000 0.572 37 I N 2.305 122.979 120.570 0.174 0.000 2.437 37 I HA 0.430 4.600 4.170 0.000 0.000 0.298 37 I C -0.084 176.184 176.117 0.252 0.000 0.984 37 I CA -1.135 60.252 61.300 0.144 0.000 1.214 37 I CB 1.185 39.269 38.000 0.140 0.000 1.365 37 I HN 0.666 nan 8.210 nan 0.000 0.469 38 E N 3.817 124.166 120.200 0.249 0.000 2.299 38 E HA 0.347 4.697 4.350 0.000 0.000 0.265 38 E C -0.533 176.256 176.600 0.315 0.000 0.911 38 E CA -0.791 55.776 56.400 0.279 0.000 0.789 38 E CB 2.385 32.228 29.700 0.239 0.000 1.246 38 E HN 0.650 nan 8.360 nan 0.000 0.427 39 N N -0.012 118.815 118.700 0.211 0.000 2.374 39 N HA 0.011 4.751 4.740 0.000 0.000 0.284 39 N C 0.613 176.164 175.510 0.069 0.000 1.280 39 N CA -0.377 52.698 53.050 0.041 0.000 0.963 39 N CB 0.607 39.090 38.487 -0.007 0.000 1.141 39 N HN 0.559 nan 8.380 nan 0.000 0.565 40 E N -0.338 119.818 120.200 -0.073 0.000 2.265 40 E HA -0.199 4.151 4.350 0.000 0.000 0.196 40 E C 0.581 177.283 176.600 0.169 0.000 0.996 40 E CA 1.307 57.737 56.400 0.050 0.000 0.832 40 E CB -0.652 29.024 29.700 -0.038 0.000 0.756 40 E HN 0.588 nan 8.360 nan 0.000 0.491 41 N N 0.595 119.350 118.700 0.092 0.000 2.398 41 N HA -0.002 4.738 4.740 0.000 0.000 0.188 41 N C -0.393 175.142 175.510 0.041 0.000 1.122 41 N CA 0.239 53.327 53.050 0.062 0.000 0.866 41 N CB 0.221 38.731 38.487 0.037 0.000 0.970 41 N HN 0.104 nan 8.380 nan 0.000 0.462 42 Q N -0.362 119.477 119.800 0.065 0.000 2.504 42 Q HA -0.181 4.159 4.340 0.000 0.000 0.274 42 Q C -1.222 174.808 176.000 0.049 0.000 1.103 42 Q CA 0.670 56.469 55.803 -0.007 0.000 0.962 42 Q CB -1.659 26.981 28.738 -0.162 0.000 1.322 42 Q HN 0.542 nan 8.270 nan 0.000 0.500 43 E N 0.976 121.226 120.200 0.083 0.000 2.166 43 E HA 0.319 4.669 4.350 0.000 0.000 0.275 43 E C -0.377 176.297 176.600 0.123 0.000 0.941 43 E CA -0.750 55.698 56.400 0.080 0.000 0.784 43 E CB 1.437 31.168 29.700 0.051 0.000 1.115 43 E HN 0.051 nan 8.360 nan 0.000 0.399 44 K N 4.253 124.728 120.400 0.124 0.000 2.472 44 K HA 0.074 4.394 4.320 0.000 0.000 0.280 44 K C -0.334 176.335 176.600 0.116 0.000 1.028 44 K CA 0.081 56.464 56.287 0.159 0.000 1.045 44 K CB 0.161 32.693 32.500 0.054 0.000 0.902 44 K HN 0.525 nan 8.250 nan 0.000 0.478 45 I N 3.915 124.573 120.570 0.148 0.000 2.406 45 I HA 0.279 4.449 4.170 0.000 0.000 0.290 45 I C 0.438 176.614 176.117 0.098 0.000 0.999 45 I CA -0.801 60.567 61.300 0.113 0.000 1.124 45 I CB 1.490 39.572 38.000 0.136 0.000 1.289 45 I HN 0.730 nan 8.210 nan 0.000 0.441 46 I N 1.612 122.219 120.570 0.061 0.000 4.070 46 I HA 0.177 4.347 4.170 0.000 0.000 0.328 46 I C 1.187 177.325 176.117 0.035 0.000 1.298 46 I CA 0.435 61.764 61.300 0.049 0.000 1.173 46 I CB 0.450 38.467 38.000 0.027 0.000 1.051 46 I HN 0.720 nan 8.210 nan 0.000 0.409 47 T N -1.253 113.319 114.554 0.030 0.000 3.214 47 T HA 0.669 5.019 4.350 0.000 0.000 0.264 47 T C 0.778 175.480 174.700 0.005 0.000 1.012 47 T CA 0.115 62.225 62.100 0.016 0.000 0.901 47 T CB -0.186 68.689 68.868 0.012 0.000 1.070 47 T HN 0.819 nan 8.240 nan 0.000 0.561 48 G N 2.615 111.417 108.800 0.002 0.000 2.526 48 G HA2 -0.040 3.920 3.960 0.000 0.000 0.250 48 G HA3 -0.040 3.920 3.960 0.000 0.000 0.250 48 G C -2.429 172.457 174.900 -0.023 0.000 1.289 48 G CA -0.375 44.700 45.100 -0.041 0.000 0.947 48 G HN 0.126 nan 8.290 nan 0.000 0.517 49 P HA 0.317 nan 4.420 nan 0.000 0.249 49 P C 0.097 177.208 177.300 -0.315 0.000 1.241 49 P CA 0.501 63.496 63.100 -0.176 0.000 0.781 49 P CB 0.295 31.882 31.700 -0.188 0.000 1.088 50 V N 1.838 121.527 119.914 -0.375 0.000 2.638 50 V HA 0.452 4.572 4.120 0.000 0.000 0.306 50 V C 0.147 176.138 176.094 -0.172 0.000 1.052 50 V CA -0.924 61.139 62.300 -0.397 0.000 0.885 50 V CB 2.301 33.683 31.823 -0.735 0.000 0.999 50 V HN -0.029 nan 8.190 nan 0.000 0.424 51 I N 1.951 122.483 120.570 -0.064 0.000 2.828 51 I HA 1.043 5.213 4.170 0.000 0.000 0.302 51 I C -0.322 175.842 176.117 0.079 0.000 1.101 51 I CA -0.760 60.553 61.300 0.022 0.000 1.031 51 I CB 2.353 40.369 38.000 0.026 0.000 1.231 51 I HN 0.625 nan 8.210 nan 0.000 0.427 52 A N 3.154 126.050 122.820 0.127 0.000 2.330 52 A HA 0.885 5.205 4.320 0.000 0.000 0.327 52 A C -0.447 177.224 177.584 0.144 0.000 1.155 52 A CA -0.477 51.666 52.037 0.177 0.000 0.803 52 A CB 1.334 20.500 19.000 0.278 0.000 1.208 52 A HN 0.781 nan 8.150 nan 0.000 0.477 53 T N 4.304 118.934 114.554 0.127 0.000 2.971 53 T HA 0.644 4.994 4.350 0.000 0.000 0.304 53 T C -2.992 171.765 174.700 0.094 0.000 1.038 53 T CA -0.710 61.450 62.100 0.099 0.000 1.007 53 T CB 2.049 70.960 68.868 0.072 0.000 1.055 53 T HN 0.548 nan 8.240 nan 0.000 0.451 54 P HA 0.386 nan 4.420 nan 0.000 0.281 54 P C -2.271 175.098 177.300 0.115 0.000 1.249 54 P CA -1.765 61.389 63.100 0.089 0.000 0.810 54 P CB 0.736 32.480 31.700 0.072 0.000 1.008 55 P HA -0.099 nan 4.420 nan 0.000 0.215 55 P C -0.059 177.320 177.300 0.132 0.000 1.153 55 P CA 1.463 64.639 63.100 0.126 0.000 0.853 55 P CB 0.101 31.853 31.700 0.088 0.000 0.788 56 V N -1.629 118.345 119.914 0.100 0.000 3.007 56 V HA 0.548 4.668 4.120 0.000 0.000 0.311 56 V C -0.720 175.423 176.094 0.081 0.000 1.120 56 V CA -0.860 61.496 62.300 0.093 0.000 0.980 56 V CB 2.023 33.886 31.823 0.067 0.000 1.033 56 V HN 0.117 nan 8.190 nan 0.000 0.429 57 Q N 1.186 121.035 119.800 0.081 0.000 2.594 57 Q HA 0.567 4.907 4.340 0.000 0.000 0.278 57 Q C -1.416 174.628 176.000 0.072 0.000 0.961 57 Q CA -0.986 54.859 55.803 0.070 0.000 0.844 57 Q CB 2.412 31.193 28.738 0.071 0.000 1.475 57 Q HN 0.671 nan 8.270 nan 0.000 0.389 58 R N 1.879 122.415 120.500 0.060 0.000 2.368 58 R HA 0.555 4.895 4.340 0.000 0.000 0.302 58 R C -1.213 175.128 176.300 0.067 0.000 1.002 58 R CA -0.512 55.625 56.100 0.061 0.000 0.929 58 R CB 0.823 31.149 30.300 0.043 0.000 1.073 58 R HN 0.756 nan 8.270 nan 0.000 0.464 59 L N 4.384 125.659 121.223 0.087 0.000 2.318 59 L HA 0.299 4.639 4.340 0.000 0.000 0.277 59 L C -0.647 176.277 176.870 0.089 0.000 1.008 59 L CA -0.775 54.117 54.840 0.086 0.000 0.846 59 L CB 1.785 43.903 42.059 0.099 0.000 1.220 59 L HN 0.649 nan 8.230 nan 0.000 0.423 60 D N 5.176 125.614 120.400 0.063 0.000 2.400 60 D HA 0.098 4.738 4.640 0.000 0.000 0.238 60 D C -2.154 174.187 176.300 0.068 0.000 1.157 60 D CA -0.508 53.527 54.000 0.058 0.000 0.889 60 D CB 0.509 41.333 40.800 0.040 0.000 1.199 60 D HN 0.255 nan 8.370 nan 0.000 0.436 61 P HA -0.028 nan 4.420 nan 0.000 0.261 61 P C 0.851 178.180 177.300 0.048 0.000 1.173 61 P CA 0.512 63.656 63.100 0.074 0.000 0.760 61 P CB 0.487 32.226 31.700 0.065 0.000 0.783 62 G N 1.727 110.551 108.800 0.039 0.000 2.189 62 G HA2 -0.245 3.715 3.960 0.000 0.000 0.267 62 G HA3 -0.245 3.715 3.960 0.000 0.000 0.267 62 G C 0.483 175.395 174.900 0.020 0.000 0.975 62 G CA 0.283 45.396 45.100 0.023 0.000 0.644 62 G HN 0.906 nan 8.290 nan 0.000 0.537 63 A N -0.377 122.460 122.820 0.028 0.000 2.366 63 A HA 0.653 4.973 4.320 0.000 0.000 0.249 63 A C 0.593 178.189 177.584 0.020 0.000 1.084 63 A CA 0.542 52.595 52.037 0.025 0.000 0.794 63 A CB 0.740 19.760 19.000 0.033 0.000 1.034 63 A HN 0.473 nan 8.150 nan 0.000 0.491 64 K N 0.726 121.136 120.400 0.016 0.000 2.397 64 K HA 0.613 4.933 4.320 0.000 0.000 0.253 64 K C -0.681 175.928 176.600 0.014 0.000 0.932 64 K CA -0.168 56.125 56.287 0.011 0.000 0.795 64 K CB 1.774 34.277 32.500 0.004 0.000 1.159 64 K HN 0.784 nan 8.250 nan 0.000 0.424 65 S N 3.056 118.766 115.700 0.016 0.000 3.359 65 S HA 0.765 5.236 4.470 0.000 0.000 0.323 65 S C -1.261 173.346 174.600 0.011 0.000 1.143 65 S CA -0.689 57.522 58.200 0.018 0.000 0.989 65 S CB 0.797 64.016 63.200 0.032 0.000 1.375 65 S HN 0.686 nan 8.310 nan 0.000 0.728 66 M N 0.321 119.930 119.600 0.016 0.000 2.880 66 M HA 0.682 5.162 4.480 0.000 0.000 0.269 66 M C -2.043 174.269 176.300 0.020 0.000 1.248 66 M CA -0.806 54.496 55.300 0.002 0.000 0.821 66 M CB 1.299 33.890 32.600 -0.015 0.000 1.650 66 M HN 0.329 nan 8.290 nan 0.000 0.479 67 V N 1.062 120.974 119.914 -0.004 0.000 2.680 67 V HA 0.632 4.752 4.120 0.000 0.000 0.309 67 V C -0.647 175.439 176.094 -0.014 0.000 1.052 67 V CA -0.628 61.689 62.300 0.028 0.000 0.908 67 V CB 2.117 33.992 31.823 0.087 0.000 1.001 67 V HN 0.856 nan 8.190 nan 0.000 0.431 68 R N 3.391 123.906 120.500 0.025 0.000 2.393 68 R HA 0.677 5.017 4.340 0.000 0.000 0.310 68 R C -1.415 174.918 176.300 0.055 0.000 0.968 68 R CA -0.615 55.496 56.100 0.019 0.000 0.867 68 R CB 1.070 31.388 30.300 0.031 0.000 1.124 68 R HN 0.675 nan 8.270 nan 0.000 0.450 69 L N 4.382 125.643 121.223 0.063 0.000 2.301 69 L HA 0.371 4.711 4.340 0.000 0.000 0.278 69 L C -0.478 176.551 176.870 0.266 0.000 1.022 69 L CA -0.547 54.393 54.840 0.168 0.000 0.854 69 L CB 1.516 43.707 42.059 0.220 0.000 1.226 69 L HN 0.726 nan 8.230 nan 0.000 0.429 70 S N 0.399 116.202 115.700 0.171 0.000 2.664 70 S HA 0.789 5.259 4.470 0.000 0.000 0.304 70 S C -0.007 174.620 174.600 0.046 0.000 1.099 70 S CA -0.781 57.514 58.200 0.158 0.000 1.003 70 S CB 2.007 65.259 63.200 0.088 0.000 1.092 70 S HN 0.548 nan 8.310 nan 0.000 0.525 71 T N -1.105 113.460 114.554 0.018 0.000 2.952 71 T HA 0.771 5.121 4.350 0.000 0.000 0.286 71 T C 0.143 174.805 174.700 -0.064 0.000 1.024 71 T CA -0.657 61.373 62.100 -0.115 0.000 1.029 71 T CB 1.171 69.930 68.868 -0.182 0.000 1.094 71 T HN 0.889 nan 8.240 nan 0.000 0.515 72 T N -1.942 112.556 114.554 -0.094 0.000 2.950 72 T HA 0.546 4.896 4.350 0.000 0.000 0.288 72 T C -2.039 172.629 174.700 -0.053 0.000 1.035 72 T CA -2.075 59.992 62.100 -0.055 0.000 1.028 72 T CB 1.075 69.910 68.868 -0.055 0.000 1.109 72 T HN 0.293 nan 8.240 nan 0.000 0.514 73 P HA -0.079 nan 4.420 nan 0.000 0.217 73 P C 0.598 177.881 177.300 -0.029 0.000 1.148 73 P CA 1.258 64.346 63.100 -0.020 0.000 0.828 73 P CB -0.297 31.398 31.700 -0.009 0.000 0.783 74 D N -1.574 118.802 120.400 -0.039 0.000 2.338 74 D HA -0.004 4.636 4.640 0.000 0.000 0.239 74 D C 1.715 177.972 176.300 -0.071 0.000 1.095 74 D CA 0.184 54.160 54.000 -0.040 0.000 0.888 74 D CB -1.410 39.373 40.800 -0.029 0.000 0.899 74 D HN 0.142 nan 8.370 nan 0.000 0.525 75 I N -0.214 120.291 120.570 -0.108 0.000 2.493 75 I HA -0.137 4.033 4.170 0.000 0.000 0.254 75 I C 2.424 178.474 176.117 -0.113 0.000 1.160 75 I CA 1.345 62.530 61.300 -0.193 0.000 1.445 75 I CB -0.963 36.908 38.000 -0.214 0.000 1.086 75 I HN 0.192 nan 8.210 nan 0.000 0.433 76 S N -0.059 115.619 115.700 -0.037 0.000 2.522 76 S HA 0.053 4.523 4.470 0.000 0.000 0.227 76 S C 2.437 177.038 174.600 0.002 0.000 0.986 76 S CA 1.144 59.347 58.200 0.005 0.000 0.929 76 S CB -0.354 62.854 63.200 0.014 0.000 0.769 76 S HN 0.934 nan 8.310 nan 0.000 0.529 77 K N 1.170 121.560 120.400 -0.016 0.000 2.217 77 K HA 0.175 4.495 4.320 0.000 0.000 0.202 77 K C 0.762 177.362 176.600 -0.000 0.000 1.051 77 K CA 0.705 56.987 56.287 -0.008 0.000 0.952 77 K CB -0.934 31.559 32.500 -0.011 0.000 0.736 77 K HN 0.427 nan 8.250 nan 0.000 0.453 78 L N 1.171 122.390 121.223 -0.007 0.000 2.467 78 L HA 0.216 4.556 4.340 0.000 0.000 0.270 78 L C -2.137 174.765 176.870 0.055 0.000 1.205 78 L CA -2.234 52.618 54.840 0.021 0.000 0.828 78 L CB 0.383 42.446 42.059 0.007 0.000 1.101 78 L HN 0.092 nan 8.230 nan 0.000 0.479 79 P HA -0.033 nan 4.420 nan 0.000 0.269 79 P C -0.457 176.887 177.300 0.073 0.000 1.211 79 P CA -0.020 63.106 63.100 0.044 0.000 0.781 79 P CB 0.385 32.097 31.700 0.020 0.000 0.877 80 Q N 1.131 120.954 119.800 0.038 0.000 2.135 80 Q HA 0.073 4.413 4.340 0.000 0.000 0.222 80 Q C -0.193 175.799 176.000 -0.014 0.000 0.808 80 Q CA 0.245 56.070 55.803 0.038 0.000 1.049 80 Q CB 0.451 29.211 28.738 0.036 0.000 1.168 80 Q HN 0.568 nan 8.270 nan 0.000 0.483 81 D N -0.548 119.826 120.400 -0.042 0.000 2.500 81 D HA 0.058 4.698 4.640 0.000 0.000 0.217 81 D C 0.569 176.770 176.300 -0.165 0.000 1.159 81 D CA -0.101 53.842 54.000 -0.096 0.000 0.828 81 D CB 0.557 41.308 40.800 -0.081 0.000 1.039 81 D HN 0.133 nan 8.370 nan 0.000 0.512 82 R N -0.552 119.865 120.500 -0.137 0.000 2.764 82 R HA 0.569 4.909 4.340 0.000 0.000 0.270 82 R C -1.081 175.177 176.300 -0.069 0.000 1.014 82 R CA -0.827 55.160 56.100 -0.189 0.000 0.904 82 R CB 1.478 31.676 30.300 -0.170 0.000 1.236 82 R HN -0.195 nan 8.270 nan 0.000 0.466 83 E N 0.777 120.947 120.200 -0.049 0.000 2.314 83 E HA 0.340 4.690 4.350 0.000 0.000 0.262 83 E C -0.670 176.134 176.600 0.340 0.000 1.093 83 E CA -0.716 55.800 56.400 0.193 0.000 0.908 83 E CB 1.563 31.456 29.700 0.322 0.000 1.091 83 E HN 0.463 nan 8.360 nan 0.000 0.425 84 S N 0.898 116.862 115.700 0.439 0.000 2.513 84 S HA 0.414 4.884 4.470 0.000 0.000 0.299 84 S C -1.137 173.578 174.600 0.191 0.000 1.087 84 S CA -0.751 57.633 58.200 0.306 0.000 1.012 84 S CB 1.193 64.503 63.200 0.184 0.000 1.044 84 S HN 0.325 nan 8.310 nan 0.000 0.485 85 L N 2.923 124.070 121.223 -0.127 0.000 2.309 85 L HA 0.759 5.100 4.340 0.000 0.000 0.282 85 L C -1.644 174.822 176.870 -0.674 0.000 1.036 85 L CA -0.008 54.572 54.840 -0.434 0.000 0.806 85 L CB 0.207 41.863 42.059 -0.672 0.000 1.220 85 L HN 0.606 nan 8.230 nan 0.000 0.429 86 F N 3.294 123.040 119.950 -0.340 0.000 2.640 86 F HA 0.551 5.078 4.527 0.000 0.000 0.324 86 F C -1.124 174.405 175.800 -0.453 0.000 1.077 86 F CA -0.466 57.392 58.000 -0.237 0.000 0.965 86 F CB 1.634 40.578 39.000 -0.094 0.000 1.351 86 F HN 0.221 nan 8.300 nan 0.000 0.487 87 Y N 0.911 121.269 120.300 0.096 0.000 2.338 87 Y HA 0.369 4.919 4.550 0.000 0.000 0.333 87 Y C -0.697 175.196 175.900 -0.012 0.000 0.968 87 Y CA -1.060 57.030 58.100 -0.017 0.000 1.123 87 Y CB 1.599 40.016 38.460 -0.072 0.000 1.165 87 Y HN 0.416 nan 8.280 nan 0.000 0.452 88 F N 5.045 124.992 119.950 -0.006 0.000 2.427 88 F HA 0.419 4.946 4.527 0.000 0.000 0.352 88 F C -0.401 175.272 175.800 -0.211 0.000 1.100 88 F CA -0.319 57.628 58.000 -0.089 0.000 1.191 88 F CB 0.440 39.401 39.000 -0.066 0.000 1.128 88 F HN 0.453 nan 8.300 nan 0.000 0.533 89 N N 5.893 123.758 118.700 -1.392 0.000 2.370 89 N HA 0.573 5.313 4.740 0.000 0.000 0.303 89 N C -1.940 172.605 175.510 -1.607 0.000 1.103 89 N CA -0.622 51.543 53.050 -1.476 0.000 0.848 89 N CB 2.421 39.575 38.487 -2.221 0.000 1.235 89 N HN 0.601 nan 8.380 nan 0.000 0.496 90 L N 1.330 121.978 121.223 -0.958 0.000 2.516 90 L HA 0.401 4.741 4.340 0.000 0.000 0.267 90 L C -0.961 175.795 176.870 -0.190 0.000 0.957 90 L CA -0.395 54.160 54.840 -0.475 0.000 0.860 90 L CB 1.554 43.524 42.059 -0.149 0.000 1.265 90 L HN 0.487 nan 8.230 nan 0.000 0.403 91 R N 3.318 123.832 120.500 0.022 0.000 2.534 91 R HA 0.530 4.870 4.340 0.000 0.000 0.301 91 R C -1.149 175.239 176.300 0.147 0.000 0.961 91 R CA -0.544 55.643 56.100 0.144 0.000 0.871 91 R CB 1.582 32.065 30.300 0.304 0.000 1.170 91 R HN 0.803 nan 8.270 nan 0.000 0.446 92 E N 4.530 124.812 120.200 0.138 0.000 2.109 92 E HA 0.281 4.631 4.350 0.000 0.000 0.278 92 E C -0.864 175.881 176.600 0.241 0.000 0.954 92 E CA -0.722 55.796 56.400 0.196 0.000 0.779 92 E CB 1.202 30.992 29.700 0.150 0.000 1.093 92 E HN 0.326 nan 8.360 nan 0.000 0.401 93 I N 5.461 126.158 120.570 0.212 0.000 2.297 93 I HA 0.240 4.410 4.170 0.000 0.000 0.291 93 I C -2.096 174.017 176.117 -0.007 0.000 1.033 93 I CA -2.567 58.798 61.300 0.107 0.000 1.253 93 I CB 0.893 38.928 38.000 0.058 0.000 1.396 93 I HN 0.504 nan 8.210 nan 0.000 0.476 94 P HA 0.271 nan 4.420 nan 0.000 0.274 94 P C -2.605 174.481 177.300 -0.356 0.000 1.231 94 P CA -1.351 61.455 63.100 -0.490 0.000 0.790 94 P CB -0.111 31.491 31.700 -0.162 0.000 0.951 95 P HA 0.281 nan 4.420 nan 0.000 0.278 95 P C 0.007 177.221 177.300 -0.144 0.000 1.258 95 P CA -0.441 62.521 63.100 -0.230 0.000 0.811 95 P CB 0.917 32.485 31.700 -0.219 0.000 1.063 105 I N -1.282 119.313 120.570 0.041 0.000 2.769 105 I HA 0.928 5.098 4.170 0.000 0.000 0.298 105 I C -0.010 176.146 176.117 0.065 0.000 1.128 105 I CA -1.415 59.910 61.300 0.041 0.000 1.031 105 I CB 1.921 39.942 38.000 0.035 0.000 1.235 105 I HN 0.296 nan 8.210 nan 0.000 0.423 106 A N 5.899 128.757 122.820 0.063 0.000 2.498 106 A HA 0.635 4.955 4.320 0.000 0.000 0.239 106 A C -0.416 177.218 177.584 0.085 0.000 1.068 106 A CA 0.092 52.181 52.037 0.086 0.000 0.766 106 A CB 0.123 19.168 19.000 0.075 0.000 1.003 106 A HN 0.691 nan 8.150 nan 0.000 0.497 107 L N 1.813 123.094 121.223 0.096 0.000 2.362 107 L HA 0.605 4.945 4.340 0.000 0.000 0.271 107 L C 0.146 177.060 176.870 0.073 0.000 1.002 107 L CA -0.630 54.254 54.840 0.073 0.000 0.818 107 L CB 1.956 44.050 42.059 0.057 0.000 1.298 107 L HN 0.988 nan 8.230 nan 0.000 0.420 108 Q N 0.832 120.665 119.800 0.056 0.000 2.484 108 Q HA 0.768 5.108 4.340 0.000 0.000 0.285 108 Q C -1.388 174.603 176.000 -0.015 0.000 1.097 108 Q CA -0.700 55.121 55.803 0.030 0.000 0.802 108 Q CB 2.798 31.585 28.738 0.083 0.000 1.444 108 Q HN 0.480 nan 8.270 nan 0.000 0.429 109 T N -0.096 114.411 114.554 -0.078 0.000 2.883 109 T HA 0.583 4.933 4.350 0.000 0.000 0.301 109 T C -2.001 172.606 174.700 -0.154 0.000 1.158 109 T CA -0.791 61.267 62.100 -0.072 0.000 1.007 109 T CB 1.555 70.409 68.868 -0.023 0.000 1.186 109 T HN 0.712 nan 8.240 nan 0.000 0.499 110 K N 2.896 123.237 120.400 -0.098 0.000 2.422 110 K HA 0.784 5.104 4.320 0.000 0.000 0.251 110 K C -0.945 175.683 176.600 0.047 0.000 0.933 110 K CA -0.980 55.245 56.287 -0.105 0.000 0.798 110 K CB 1.776 34.183 32.500 -0.154 0.000 1.238 110 K HN 0.654 nan 8.250 nan 0.000 0.428 111 I N -1.668 118.972 120.570 0.117 0.000 2.646 111 I HA 0.476 4.646 4.170 0.000 0.000 0.299 111 I C -0.925 175.242 176.117 0.084 0.000 1.036 111 I CA -1.299 60.075 61.300 0.124 0.000 1.074 111 I CB 1.997 40.071 38.000 0.122 0.000 1.258 111 I HN 0.488 nan 8.210 nan 0.000 0.430 112 K N 3.768 124.114 120.400 -0.090 0.000 2.401 112 K HA 0.355 4.675 4.320 0.000 0.000 0.278 112 K C -0.899 175.381 176.600 -0.532 0.000 1.018 112 K CA -0.372 55.590 56.287 -0.542 0.000 0.981 112 K CB 0.810 32.822 32.500 -0.813 0.000 0.933 112 K HN 0.407 nan 8.250 nan 0.000 0.477 113 L N 4.911 125.815 121.223 -0.532 0.000 2.324 113 L HA 0.331 4.671 4.340 0.000 0.000 0.274 113 L C -1.513 175.214 176.870 -0.238 0.000 1.012 113 L CA -0.447 54.257 54.840 -0.227 0.000 0.859 113 L CB 0.131 42.217 42.059 0.044 0.000 1.224 113 L HN 0.431 nan 8.230 nan 0.000 0.429 114 F N 5.002 125.005 119.950 0.088 0.000 2.462 114 F HA 0.196 4.723 4.527 0.000 0.000 0.354 114 F C 0.045 175.987 175.800 0.237 0.000 1.192 114 F CA -0.447 57.622 58.000 0.115 0.000 1.173 114 F CB -0.272 38.777 39.000 0.082 0.000 1.402 114 F HN 0.379 nan 8.300 nan 0.000 0.595 115 Y N 4.779 125.296 120.300 0.362 0.000 2.605 115 Y HA 0.190 4.740 4.550 0.000 0.000 0.336 115 Y C 0.345 176.403 175.900 0.263 0.000 1.111 115 Y CA -0.313 57.955 58.100 0.280 0.000 1.422 115 Y CB 0.212 38.809 38.460 0.229 0.000 1.193 115 Y HN 0.490 nan 8.280 nan 0.000 0.526 116 R N 9.360 129.624 120.500 -0.393 0.000 2.358 116 R HA 0.391 4.731 4.340 0.000 0.000 0.309 116 R C -2.885 173.154 176.300 -0.435 0.000 1.026 116 R CA -2.323 53.624 56.100 -0.255 0.000 0.909 116 R CB 0.863 31.149 30.300 -0.024 0.000 1.153 116 R HN 0.433 nan 8.270 nan 0.000 0.515 117 P HA -0.083 nan 4.420 nan 0.000 0.264 117 P C 0.355 177.599 177.300 -0.093 0.000 1.179 117 P CA 0.411 63.405 63.100 -0.177 0.000 0.763 117 P CB 0.880 32.580 31.700 0.001 0.000 0.806 118 A N 4.149 126.946 122.820 -0.040 0.000 1.986 118 A HA -0.224 4.096 4.320 0.000 0.000 0.220 118 A C 2.228 179.808 177.584 -0.007 0.000 1.171 118 A CA 2.296 54.327 52.037 -0.009 0.000 0.640 118 A CB -1.461 17.550 19.000 0.018 0.000 0.811 118 A HN 0.586 nan 8.150 nan 0.000 0.451 119 A N 0.262 123.077 122.820 -0.009 0.000 2.019 119 A HA -0.011 4.309 4.320 0.000 0.000 0.219 119 A C 1.795 179.363 177.584 -0.027 0.000 1.164 119 A CA 1.380 53.408 52.037 -0.015 0.000 0.644 119 A CB -0.676 18.313 19.000 -0.019 0.000 0.805 119 A HN 1.085 nan 8.150 nan 0.000 0.449 120 I N -3.630 116.915 120.570 -0.042 0.000 3.889 120 I HA 0.313 4.483 4.170 0.000 0.000 0.332 120 I C 0.330 176.479 176.117 0.053 0.000 1.493 120 I CA -0.518 60.759 61.300 -0.039 0.000 1.158 120 I CB -0.132 37.753 38.000 -0.191 0.000 1.117 120 I HN -0.031 nan 8.210 nan 0.000 0.411 121 K N 3.313 123.726 120.400 0.023 0.000 2.453 121 K HA 0.075 4.395 4.320 0.000 0.000 0.280 121 K C 0.318 176.935 176.600 0.028 0.000 1.045 121 K CA 0.198 56.497 56.287 0.020 0.000 1.059 121 K CB 0.509 33.017 32.500 0.013 0.000 0.901 121 K HN 0.484 nan 8.250 nan 0.000 0.475 122 T N 2.511 117.066 114.554 0.001 0.000 2.907 122 T HA 0.210 4.560 4.350 0.000 0.000 0.298 122 T C 0.390 175.126 174.700 0.061 0.000 1.017 122 T CA -0.753 61.357 62.100 0.018 0.000 1.118 122 T CB 0.905 69.764 68.868 -0.016 0.000 0.948 122 T HN 0.531 nan 8.240 nan 0.000 0.531 123 R N 2.138 122.683 120.500 0.076 0.000 2.679 123 R HA 0.283 4.623 4.340 0.000 0.000 0.269 123 R C -2.238 174.111 176.300 0.081 0.000 1.076 123 R CA -1.595 54.545 56.100 0.068 0.000 1.160 123 R CB -0.080 30.256 30.300 0.060 0.000 1.054 123 R HN 0.515 nan 8.270 nan 0.000 0.507 124 P HA 0.009 nan 4.420 nan 0.000 0.267 124 P C 0.086 177.420 177.300 0.057 0.000 1.209 124 P CA 0.684 63.823 63.100 0.064 0.000 0.763 124 P CB 0.116 31.840 31.700 0.041 0.000 0.816 125 N N 0.541 119.280 118.700 0.066 0.000 2.800 125 N HA -0.255 4.485 4.740 0.000 0.000 0.250 125 N C 0.248 175.776 175.510 0.031 0.000 1.078 125 N CA 1.203 54.278 53.050 0.042 0.000 0.804 125 N CB -2.413 36.086 38.487 0.020 0.000 1.135 125 N HN 0.732 nan 8.380 nan 0.000 0.565 126 E N 0.175 120.411 120.200 0.061 0.000 2.316 126 E HA 0.454 4.804 4.350 0.000 0.000 0.275 126 E C -0.619 175.978 176.600 -0.005 0.000 1.029 126 E CA -0.238 56.209 56.400 0.079 0.000 0.871 126 E CB 0.837 30.642 29.700 0.176 0.000 1.022 126 E HN 0.452 nan 8.360 nan 0.000 0.418 127 V N 7.372 127.255 119.914 -0.051 0.000 2.289 127 V HA 0.074 4.194 4.120 0.000 0.000 0.272 127 V C 0.089 176.090 176.094 -0.156 0.000 1.026 127 V CA -0.637 61.525 62.300 -0.231 0.000 0.807 127 V CB -0.066 31.657 31.823 -0.166 0.000 1.044 127 V HN 0.837 nan 8.190 nan 0.000 0.443 128 W N 2.708 123.941 121.300 -0.113 0.000 2.905 128 W HA 0.117 4.777 4.660 -0.000 0.000 0.251 128 W C 1.140 177.588 176.519 -0.118 0.000 1.305 128 W CA -0.068 57.230 57.345 -0.078 0.000 1.465 128 W CB -0.421 29.024 29.460 -0.026 0.000 1.122 128 W HN 0.451 nan 8.180 nan 0.000 0.659 129 Q N 1.345 120.845 119.800 -0.499 0.000 2.541 129 Q HA -0.106 4.235 4.340 0.000 0.000 0.215 129 Q C 1.112 176.940 176.000 -0.287 0.000 0.977 129 Q CA 1.386 56.906 55.803 -0.472 0.000 0.934 129 Q CB -0.474 27.630 28.738 -1.058 0.000 0.988 129 Q HN 0.325 nan 8.270 nan 0.000 0.521 130 D N 0.221 120.500 120.400 -0.201 0.000 2.312 130 D HA -0.123 4.517 4.640 0.000 0.000 0.211 130 D C 1.058 177.293 176.300 -0.108 0.000 0.964 130 D CA 0.742 54.635 54.000 -0.179 0.000 0.877 130 D CB 0.091 40.815 40.800 -0.127 0.000 0.924 130 D HN 0.437 nan 8.370 nan 0.000 0.515 131 Q N -0.019 119.764 119.800 -0.027 0.000 2.403 131 Q HA 0.126 4.466 4.340 0.000 0.000 0.203 131 Q C 0.530 176.556 176.000 0.044 0.000 0.932 131 Q CA -0.083 55.731 55.803 0.018 0.000 0.945 131 Q CB 0.537 29.311 28.738 0.060 0.000 1.045 131 Q HN 0.288 nan 8.270 nan 0.000 0.511 132 L N 1.411 122.668 121.223 0.057 0.000 2.485 132 L HA 0.046 4.386 4.340 0.000 0.000 0.275 132 L C -0.013 176.982 176.870 0.208 0.000 1.207 132 L CA 0.277 55.192 54.840 0.126 0.000 0.855 132 L CB 0.366 42.525 42.059 0.166 0.000 1.114 132 L HN 0.065 nan 8.230 nan 0.000 0.485 133 I N 4.146 124.804 120.570 0.146 0.000 2.466 133 I HA 0.354 4.524 4.170 0.000 0.000 0.289 133 I C -0.224 175.926 176.117 0.055 0.000 1.026 133 I CA -0.375 61.005 61.300 0.134 0.000 1.078 133 I CB 1.840 39.888 38.000 0.081 0.000 1.249 133 I HN 0.430 nan 8.210 nan 0.000 0.429 134 L N 6.368 127.593 121.223 0.002 0.000 2.272 134 L HA 0.436 4.776 4.340 0.000 0.000 0.289 134 L C 0.093 177.014 176.870 0.085 0.000 1.032 134 L CA -0.388 54.392 54.840 -0.100 0.000 0.810 134 L CB 0.903 42.675 42.059 -0.478 0.000 1.205 134 L HN 0.503 nan 8.230 nan 0.000 0.422 135 N N 3.935 122.730 118.700 0.158 0.000 2.446 135 N HA 0.215 4.955 4.740 0.000 0.000 0.265 135 N C -0.839 174.782 175.510 0.185 0.000 0.975 135 N CA -0.677 52.464 53.050 0.151 0.000 0.928 135 N CB 2.018 40.555 38.487 0.084 0.000 1.160 135 N HN 0.465 nan 8.380 nan 0.000 0.495 136 K N 1.679 122.154 120.400 0.125 0.000 2.419 136 K HA 0.158 4.478 4.320 0.000 0.000 0.282 136 K C 0.184 176.719 176.600 -0.108 0.000 1.056 136 K CA -0.019 56.207 56.287 -0.101 0.000 1.035 136 K CB 0.671 33.115 32.500 -0.093 0.000 0.921 136 K HN 0.203 nan 8.250 nan 0.000 0.472 137 V N 1.102 120.915 119.914 -0.168 0.000 3.352 137 V HA 0.197 4.317 4.120 0.000 0.000 0.299 137 V C 0.298 176.316 176.094 -0.127 0.000 1.228 137 V CA -1.043 61.197 62.300 -0.101 0.000 1.017 137 V CB 1.777 33.565 31.823 -0.057 0.000 1.237 137 V HN 0.706 nan 8.190 nan 0.000 0.472 138 S N 1.000 116.649 115.700 -0.086 0.000 2.423 138 S HA 0.427 4.897 4.470 0.000 0.000 0.302 138 S C 0.751 175.296 174.600 -0.091 0.000 1.143 138 S CA 0.482 58.633 58.200 -0.080 0.000 1.080 138 S CB -0.917 62.253 63.200 -0.051 0.000 1.081 138 S HN 1.914 nan 8.310 nan 0.000 0.522 139 G N 3.406 112.133 108.800 -0.122 0.000 2.324 139 G HA2 0.150 4.110 3.960 0.000 0.000 0.292 139 G HA3 0.150 4.110 3.960 0.000 0.000 0.292 139 G C 0.610 175.431 174.900 -0.132 0.000 1.079 139 G CA -0.003 45.025 45.100 -0.120 0.000 1.026 139 G HN 1.596 nan 8.290 nan 0.000 0.506 140 G N -1.173 107.483 108.800 -0.239 0.000 2.334 140 G HA2 0.526 4.486 3.960 0.000 0.000 0.249 140 G HA3 0.526 4.486 3.960 0.000 0.000 0.249 140 G C -1.149 173.500 174.900 -0.420 0.000 1.327 140 G CA -0.155 44.810 45.100 -0.225 0.000 0.979 140 G HN 1.068 nan 8.290 nan 0.000 0.471 141 Y N -0.403 119.896 120.300 -0.002 0.000 2.492 141 Y HA 0.736 5.286 4.550 0.000 0.000 0.346 141 Y C 0.422 176.318 175.900 -0.006 0.000 0.997 141 Y CA -0.792 57.301 58.100 -0.011 0.000 1.025 141 Y CB 2.347 40.791 38.460 -0.027 0.000 1.263 141 Y HN 0.538 nan 8.280 nan 0.000 0.454 142 R N 3.543 124.136 120.500 0.155 0.000 2.287 142 R HA 0.503 4.843 4.340 0.000 0.000 0.327 142 R C -1.259 175.094 176.300 0.089 0.000 1.109 142 R CA -0.234 55.921 56.100 0.091 0.000 1.013 142 R CB -0.117 30.218 30.300 0.058 0.000 1.126 142 R HN 0.662 nan 8.270 nan 0.000 0.503 143 I N 3.165 123.778 120.570 0.071 0.000 2.441 143 I HA 0.116 4.286 4.170 0.000 0.000 0.287 143 I C 0.240 176.377 176.117 0.033 0.000 1.049 143 I CA 0.074 61.392 61.300 0.031 0.000 1.381 143 I CB 1.283 39.286 38.000 0.004 0.000 1.409 143 I HN 0.381 nan 8.210 nan 0.000 0.523 144 E N 4.774 124.993 120.200 0.032 0.000 2.158 144 E HA 0.220 4.570 4.350 0.000 0.000 0.271 144 E C -0.773 175.847 176.600 0.034 0.000 0.911 144 E CA -0.702 55.716 56.400 0.031 0.000 0.767 144 E CB 1.508 31.227 29.700 0.031 0.000 1.120 144 E HN 0.358 nan 8.360 nan 0.000 0.405 145 N N 4.458 123.171 118.700 0.023 0.000 2.546 145 N HA 0.184 4.924 4.740 0.000 0.000 0.238 145 N C -2.077 173.432 175.510 -0.001 0.000 0.984 145 N CA -2.387 50.678 53.050 0.025 0.000 0.935 145 N CB 1.029 39.528 38.487 0.020 0.000 1.122 145 N HN 0.204 nan 8.380 nan 0.000 0.510 146 P HA 0.013 nan 4.420 nan 0.000 0.241 146 P C 0.384 177.657 177.300 -0.045 0.000 1.191 146 P CA 0.363 63.452 63.100 -0.017 0.000 0.771 146 P CB -0.097 31.603 31.700 0.000 0.000 0.929 147 T N -1.909 112.630 114.554 -0.025 0.000 2.828 147 T HA 0.239 4.590 4.350 0.000 0.000 0.290 147 T C -1.923 172.608 174.700 -0.282 0.000 1.019 147 T CA -1.518 60.532 62.100 -0.083 0.000 1.031 147 T CB 0.631 69.566 68.868 0.111 0.000 1.001 147 T HN -0.166 nan 8.240 nan 0.000 0.531 148 P HA 0.194 nan 4.420 nan 0.000 0.249 148 P C -0.891 175.871 177.300 -0.897 0.000 1.229 148 P CA 0.231 62.868 63.100 -0.771 0.000 0.788 148 P CB -0.309 30.857 31.700 -0.890 0.000 1.072 149 Y N -1.847 118.236 120.300 -0.360 0.000 2.509 149 Y HA 0.422 4.972 4.550 0.000 0.000 0.341 149 Y C 0.522 176.299 175.900 -0.204 0.000 1.038 149 Y CA -1.579 56.318 58.100 -0.338 0.000 1.089 149 Y CB 0.431 38.509 38.460 -0.635 0.000 1.241 149 Y HN -0.222 nan 8.280 nan 0.000 0.468 150 Y N 0.944 121.233 120.300 -0.018 0.000 2.544 150 Y HA 0.355 4.905 4.550 0.000 0.000 0.330 150 Y C -0.042 175.857 175.900 -0.003 0.000 1.136 150 Y CA -0.236 57.860 58.100 -0.007 0.000 1.417 150 Y CB 0.289 38.759 38.460 0.018 0.000 1.229 150 Y HN 0.198 nan 8.280 nan 0.000 0.532 151 V N 3.469 123.511 119.914 0.213 0.000 2.448 151 V HA 0.306 4.426 4.120 0.000 0.000 0.295 151 V C -0.193 176.008 176.094 0.179 0.000 1.025 151 V CA -0.951 61.456 62.300 0.178 0.000 0.859 151 V CB 1.826 33.727 31.823 0.130 0.000 0.988 151 V HN 0.747 nan 8.190 nan 0.000 0.431 152 T N 4.631 119.294 114.554 0.182 0.000 2.753 152 T HA 0.436 4.786 4.350 0.000 0.000 0.297 152 T C -0.097 174.713 174.700 0.184 0.000 0.981 152 T CA -0.222 61.993 62.100 0.192 0.000 0.956 152 T CB 1.045 70.037 68.868 0.206 0.000 0.936 152 T HN 0.359 nan 8.240 nan 0.000 0.463 153 V N 5.690 125.698 119.914 0.156 0.000 2.465 153 V HA 0.345 4.465 4.120 0.000 0.000 0.279 153 V C 1.208 177.375 176.094 0.121 0.000 1.045 153 V CA -0.364 62.022 62.300 0.145 0.000 0.938 153 V CB 1.010 32.897 31.823 0.107 0.000 0.986 153 V HN 0.919 nan 8.190 nan 0.000 0.467 154 I N 1.037 121.668 120.570 0.102 0.000 4.154 154 I HA 0.734 4.904 4.170 0.000 0.000 0.334 154 I C 0.662 176.807 176.117 0.046 0.000 1.371 154 I CA -0.000 61.341 61.300 0.069 0.000 1.110 154 I CB 0.832 38.858 38.000 0.043 0.000 1.085 154 I HN 0.641 nan 8.210 nan 0.000 0.398 155 G N 1.673 110.501 108.800 0.048 0.000 2.633 155 G HA2 0.535 4.495 3.960 0.000 0.000 0.299 155 G HA3 0.535 4.495 3.960 0.000 0.000 0.299 155 G C -2.355 172.554 174.900 0.015 0.000 1.501 155 G CA -0.501 44.615 45.100 0.026 0.000 0.887 155 G HN 0.013 nan 8.290 nan 0.000 0.561 156 L N 1.262 122.480 121.223 -0.008 0.000 2.365 156 L HA 0.953 5.293 4.340 0.000 0.000 0.273 156 L C 0.562 177.288 176.870 -0.241 0.000 1.000 156 L CA 0.209 55.001 54.840 -0.080 0.000 0.819 156 L CB 2.040 44.102 42.059 0.004 0.000 1.284 156 L HN 1.039 nan 8.230 nan 0.000 0.418 157 G N 1.226 109.771 108.800 -0.425 0.000 2.866 157 G HA2 0.501 4.462 3.960 0.000 0.000 0.289 157 G HA3 0.501 4.462 3.960 0.000 0.000 0.289 157 G C -0.050 174.328 174.900 -0.869 0.000 1.396 157 G CA -0.086 44.636 45.100 -0.630 0.000 0.848 157 G HN 0.729 nan 8.290 nan 0.000 0.515 158 G N -0.983 107.503 108.800 -0.524 0.000 2.939 158 G HA2 0.429 4.389 3.960 0.000 0.000 0.216 158 G HA3 0.429 4.389 3.960 0.000 0.000 0.216 158 G C 0.663 175.495 174.900 -0.113 0.000 1.125 158 G CA 1.201 46.230 45.100 -0.119 0.000 0.766 158 G HN 1.293 nan 8.290 nan 0.000 0.541 159 S N -1.308 114.187 115.700 -0.340 0.000 2.704 159 S HA 0.457 4.927 4.470 0.000 0.000 0.296 159 S C 0.643 174.683 174.600 -0.933 0.000 1.138 159 S CA -0.218 57.589 58.200 -0.655 0.000 0.875 159 S CB 2.313 65.313 63.200 -0.334 0.000 1.151 159 S HN 0.041 nan 8.310 nan 0.000 0.500 160 E N 0.857 120.430 120.200 -1.044 0.000 2.047 160 E HA -0.122 4.228 4.350 0.000 0.000 0.191 160 E C 1.288 177.744 176.600 -0.240 0.000 0.987 160 E CA 1.048 57.127 56.400 -0.537 0.000 0.799 160 E CB -0.162 29.390 29.700 -0.248 0.000 0.752 160 E HN 0.644 nan 8.360 nan 0.000 0.449 161 K N 0.062 120.334 120.400 -0.215 0.000 2.365 161 K HA -0.087 4.233 4.320 0.000 0.000 0.199 161 K C 2.113 178.639 176.600 -0.123 0.000 1.045 161 K CA 0.598 56.806 56.287 -0.132 0.000 0.962 161 K CB 0.032 32.468 32.500 -0.105 0.000 0.759 161 K HN 0.252 nan 8.250 nan 0.000 0.469 162 Q N 0.164 119.866 119.800 -0.163 0.000 2.311 162 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 162 Q C 1.805 177.733 176.000 -0.121 0.000 0.954 162 Q CA 0.614 56.338 55.803 -0.132 0.000 0.885 162 Q CB 0.150 28.793 28.738 -0.158 0.000 0.963 162 Q HN 0.304 nan 8.270 nan 0.000 0.471 163 A N 0.573 123.321 122.820 -0.120 0.000 2.209 163 A HA -0.113 4.207 4.320 0.000 0.000 0.212 163 A C 1.145 178.702 177.584 -0.045 0.000 1.158 163 A CA 0.809 52.807 52.037 -0.066 0.000 0.742 163 A CB 0.024 19.027 19.000 0.004 0.000 0.790 163 A HN 0.291 nan 8.150 nan 0.000 0.472 164 E N -0.589 119.577 120.200 -0.058 0.000 2.526 164 E HA 0.000 4.350 4.350 0.000 0.000 0.208 164 E C 1.066 177.634 176.600 -0.054 0.000 0.997 164 E CA 0.500 56.868 56.400 -0.053 0.000 0.961 164 E CB 0.265 29.930 29.700 -0.058 0.000 1.030 164 E HN 0.923 nan 8.360 nan 0.000 0.483 165 E N 0.582 120.751 120.200 -0.051 0.000 2.481 165 E HA 0.114 4.464 4.350 0.000 0.000 0.198 165 E C 0.978 177.551 176.600 -0.046 0.000 1.027 165 E CA -0.218 56.153 56.400 -0.048 0.000 0.900 165 E CB 0.384 30.060 29.700 -0.039 0.000 0.993 165 E HN 0.017 nan 8.360 nan 0.000 0.482 166 G N 1.330 110.108 108.800 -0.037 0.000 2.484 166 G HA2 -0.047 3.913 3.960 0.000 0.000 0.235 166 G HA3 -0.047 3.913 3.960 0.000 0.000 0.235 166 G C 0.048 174.891 174.900 -0.094 0.000 1.282 166 G CA -0.278 44.805 45.100 -0.029 0.000 0.857 166 G HN 0.211 nan 8.290 nan 0.000 0.571 167 E N 0.575 120.693 120.200 -0.135 0.000 2.094 167 E HA 0.092 4.442 4.350 0.000 0.000 0.193 167 E C 0.185 176.431 176.600 -0.590 0.000 0.950 167 E CA 0.670 56.825 56.400 -0.409 0.000 0.842 167 E CB 0.282 29.700 29.700 -0.470 0.000 0.816 167 E HN 0.502 nan 8.360 nan 0.000 0.465 168 F N 1.105 121.076 119.950 0.035 0.000 2.879 168 F HA 0.281 4.808 4.527 -0.000 0.000 0.354 168 F C 0.021 175.849 175.800 0.047 0.000 1.291 168 F CA -0.256 57.767 58.000 0.039 0.000 1.238 168 F CB 0.668 39.689 39.000 0.035 0.000 1.005 168 F HN -0.161 nan 8.300 nan 0.000 0.508 169 E N 0.304 120.589 120.200 0.141 0.000 2.304 169 E HA 0.101 4.451 4.350 0.000 0.000 0.212 169 E C -0.022 176.644 176.600 0.110 0.000 1.185 169 E CA -0.091 56.380 56.400 0.120 0.000 1.326 169 E CB 0.113 29.865 29.700 0.087 0.000 1.283 169 E HN 0.125 nan 8.360 nan 0.000 0.440 170 T N 1.168 115.798 114.554 0.127 0.000 2.749 170 T HA 0.265 4.615 4.350 0.000 0.000 0.295 170 T C -0.186 174.589 174.700 0.125 0.000 0.936 170 T CA -0.194 61.979 62.100 0.122 0.000 1.060 170 T CB 1.326 70.272 68.868 0.129 0.000 0.904 170 T HN -0.117 nan 8.240 nan 0.000 0.500 171 V N 5.070 125.058 119.914 0.123 0.000 2.525 171 V HA 0.463 4.583 4.120 0.000 0.000 0.299 171 V C -0.319 175.860 176.094 0.141 0.000 1.034 171 V CA -0.877 61.497 62.300 0.123 0.000 0.863 171 V CB 1.918 33.805 31.823 0.107 0.000 0.999 171 V HN 0.886 nan 8.190 nan 0.000 0.423 172 M N 6.197 125.895 119.600 0.162 0.000 2.149 172 M HA 0.638 5.119 4.480 0.000 0.000 0.342 172 M C -1.651 174.770 176.300 0.201 0.000 1.068 172 M CA -0.474 54.949 55.300 0.205 0.000 0.991 172 M CB 1.102 33.852 32.600 0.249 0.000 1.596 172 M HN 0.544 nan 8.290 nan 0.000 0.439 173 L N 3.304 124.638 121.223 0.185 0.000 2.325 173 L HA 0.486 4.826 4.340 0.000 0.000 0.279 173 L C 0.299 177.240 176.870 0.118 0.000 1.054 173 L CA -0.420 54.499 54.840 0.131 0.000 0.804 173 L CB 1.826 43.934 42.059 0.082 0.000 1.200 173 L HN 0.673 nan 8.230 nan 0.000 0.436 174 S N 2.231 117.939 115.700 0.013 0.000 2.617 174 S HA 0.349 4.819 4.470 0.000 0.000 0.269 174 S C -2.351 172.056 174.600 -0.322 0.000 1.292 174 S CA -1.013 57.023 58.200 -0.273 0.000 1.010 174 S CB 0.767 63.875 63.200 -0.153 0.000 0.944 174 S HN 0.369 nan 8.310 nan 0.000 0.536 175 P HA 0.098 nan 4.420 nan 0.000 0.265 175 P C -0.450 176.720 177.300 -0.217 0.000 1.193 175 P CA 0.252 63.147 63.100 -0.342 0.000 0.765 175 P CB 0.025 31.480 31.700 -0.409 0.000 0.823 176 R N -0.312 120.099 120.500 -0.148 0.000 3.209 176 R HA -0.107 4.233 4.340 0.000 0.000 0.252 176 R C 0.151 176.406 176.300 -0.074 0.000 0.958 176 R CA 0.911 56.950 56.100 -0.101 0.000 0.651 176 R CB -2.107 28.128 30.300 -0.108 0.000 1.142 176 R HN 0.816 nan 8.270 nan 0.000 0.441 177 S N -0.913 114.754 115.700 -0.056 0.000 2.776 177 S HA 0.702 5.172 4.470 0.000 0.000 0.292 177 S C -1.053 173.543 174.600 -0.007 0.000 1.187 177 S CA -0.759 57.422 58.200 -0.032 0.000 0.834 177 S CB 2.715 65.894 63.200 -0.036 0.000 1.199 177 S HN 0.367 nan 8.310 nan 0.000 0.514 178 E N -0.190 120.014 120.200 0.007 0.000 2.366 178 E HA 0.588 4.938 4.350 0.000 0.000 0.278 178 E C -1.631 174.988 176.600 0.032 0.000 0.923 178 E CA -0.968 55.445 56.400 0.021 0.000 0.761 178 E CB 1.699 31.411 29.700 0.020 0.000 1.231 178 E HN 0.635 nan 8.360 nan 0.000 0.443 179 Q N 0.777 120.603 119.800 0.043 0.000 2.423 179 Q HA 0.416 4.756 4.340 0.000 0.000 0.278 179 Q C -1.173 174.862 176.000 0.057 0.000 1.097 179 Q CA -1.072 54.762 55.803 0.052 0.000 0.809 179 Q CB 2.907 31.683 28.738 0.063 0.000 1.391 179 Q HN 0.644 nan 8.270 nan 0.000 0.428 180 T N 1.376 115.963 114.554 0.055 0.000 2.770 180 T HA 0.378 4.728 4.350 0.000 0.000 0.297 180 T C -0.163 174.578 174.700 0.067 0.000 0.997 180 T CA -0.541 61.593 62.100 0.058 0.000 0.949 180 T CB 0.501 69.392 68.868 0.038 0.000 0.941 180 T HN 0.402 nan 8.240 nan 0.000 0.457 181 V N -0.256 119.713 119.914 0.092 0.000 2.427 181 V HA 0.906 5.026 4.120 0.000 0.000 0.286 181 V C 0.219 176.370 176.094 0.094 0.000 1.034 181 V CA -1.425 60.934 62.300 0.100 0.000 0.893 181 V CB 0.382 32.278 31.823 0.120 0.000 0.982 181 V HN 0.868 nan 8.190 nan 0.000 0.452 182 K N 2.190 122.634 120.400 0.074 0.000 2.383 182 K HA 0.662 4.982 4.320 0.000 0.000 0.286 182 K C 0.188 176.836 176.600 0.080 0.000 1.051 182 K CA 0.558 56.876 56.287 0.052 0.000 0.974 182 K CB 0.617 33.141 32.500 0.040 0.000 0.968 182 K HN 1.610 nan 8.250 nan 0.000 0.475 183 S N 0.233 115.968 115.700 0.059 0.000 2.615 183 S HA 0.782 5.252 4.470 0.000 0.000 0.269 183 S C -0.554 174.025 174.600 -0.036 0.000 1.161 183 S CA 0.018 58.280 58.200 0.104 0.000 0.817 183 S CB 1.235 64.607 63.200 0.287 0.000 1.131 183 S HN 1.556 nan 8.310 nan 0.000 0.467 184 A N 1.699 124.452 122.820 -0.112 0.000 2.280 184 A HA 0.607 4.927 4.320 0.000 0.000 0.268 184 A C -0.084 177.152 177.584 -0.581 0.000 1.111 184 A CA -0.288 51.511 52.037 -0.398 0.000 0.814 184 A CB -0.187 18.474 19.000 -0.567 0.000 1.093 184 A HN 0.787 nan 8.150 nan 0.000 0.498 185 N N -0.550 117.823 118.700 -0.546 0.000 2.558 185 N HA 0.487 5.228 4.740 0.000 0.000 0.242 185 N C -1.622 173.715 175.510 -0.290 0.000 0.979 185 N CA -0.107 52.716 53.050 -0.379 0.000 0.931 185 N CB 0.209 38.533 38.487 -0.271 0.000 1.122 185 N HN 0.482 nan 8.380 nan 0.000 0.508 186 Y N 1.173 121.585 120.300 0.186 0.000 2.335 186 Y HA 0.331 4.881 4.550 0.000 0.000 0.323 186 Y C 1.623 177.614 175.900 0.152 0.000 1.224 186 Y CA -0.852 57.343 58.100 0.159 0.000 1.241 186 Y CB 0.778 39.341 38.460 0.172 0.000 1.235 186 Y HN 0.452 nan 8.280 nan 0.000 0.492 187 N N 0.454 119.316 118.700 0.270 0.000 2.080 187 N HA -0.075 4.665 4.740 0.000 0.000 0.189 187 N C -0.137 175.492 175.510 0.199 0.000 1.036 187 N CA 1.379 54.541 53.050 0.187 0.000 0.846 187 N CB -0.055 38.521 38.487 0.147 0.000 1.015 187 N HN 0.570 nan 8.380 nan 0.000 0.423 188 T N 3.455 118.150 114.554 0.235 0.000 3.150 188 T HA 0.299 4.649 4.350 0.000 0.000 0.383 188 T C -2.721 172.138 174.700 0.265 0.000 1.313 188 T CA -1.308 60.922 62.100 0.217 0.000 1.235 188 T CB 2.189 71.213 68.868 0.259 0.000 1.088 188 T HN 0.040 nan 8.240 nan 0.000 0.556 189 P HA 0.222 nan 4.420 nan 0.000 0.268 189 P C -1.171 176.180 177.300 0.086 0.000 1.205 189 P CA -0.317 62.817 63.100 0.055 0.000 0.771 189 P CB 0.425 31.986 31.700 -0.231 0.000 0.858 190 Y N 1.427 121.684 120.300 -0.071 0.000 2.350 190 Y HA 0.474 5.024 4.550 0.000 0.000 0.338 190 Y C 0.285 176.184 175.900 -0.001 0.000 0.961 190 Y CA -0.758 57.365 58.100 0.039 0.000 1.100 190 Y CB 1.748 40.198 38.460 -0.016 0.000 1.179 190 Y HN 0.228 nan 8.280 nan 0.000 0.454 191 L N 2.444 123.822 121.223 0.259 0.000 2.317 191 L HA 0.684 5.024 4.340 0.000 0.000 0.281 191 L C -0.189 176.815 176.870 0.223 0.000 1.024 191 L CA -0.394 54.556 54.840 0.183 0.000 0.810 191 L CB 1.472 43.652 42.059 0.201 0.000 1.240 191 L HN 0.605 nan 8.230 nan 0.000 0.427 192 S N 2.764 118.554 115.700 0.151 0.000 2.509 192 S HA 0.702 5.173 4.470 0.000 0.000 0.297 192 S C -1.213 173.489 174.600 0.170 0.000 1.118 192 S CA -0.372 57.887 58.200 0.098 0.000 1.074 192 S CB 0.889 64.099 63.200 0.016 0.000 1.038 192 S HN 0.514 nan 8.310 nan 0.000 0.498 193 Y N 1.237 121.533 120.300 -0.006 0.000 2.625 193 Y HA 0.696 5.246 4.550 0.000 0.000 0.338 193 Y C -1.276 174.608 175.900 -0.027 0.000 1.123 193 Y CA -1.420 56.673 58.100 -0.011 0.000 1.046 193 Y CB 0.542 38.986 38.460 -0.027 0.000 1.299 193 Y HN 0.448 nan 8.280 nan 0.000 0.464 194 I N 3.708 124.330 120.570 0.086 0.000 2.365 194 I HA 0.250 4.420 4.170 0.000 0.000 0.291 194 I C -0.407 175.761 176.117 0.085 0.000 1.004 194 I CA -0.554 60.754 61.300 0.013 0.000 1.311 194 I CB 1.086 39.130 38.000 0.073 0.000 1.401 194 I HN 0.805 nan 8.210 nan 0.000 0.491 195 N N 3.717 122.391 118.700 -0.043 0.000 2.538 195 N HA 0.152 4.892 4.740 0.000 0.000 0.292 195 N C 0.320 175.763 175.510 -0.111 0.000 1.262 195 N CA -0.490 52.527 53.050 -0.054 0.000 0.976 195 N CB 0.385 38.809 38.487 -0.104 0.000 1.161 195 N HN 0.345 nan 8.380 nan 0.000 0.598 196 D N -1.367 118.869 120.400 -0.273 0.000 2.182 196 D HA -0.128 4.512 4.640 0.000 0.000 0.201 196 D C 0.874 176.908 176.300 -0.442 0.000 0.986 196 D CA 1.590 55.343 54.000 -0.412 0.000 0.847 196 D CB -0.272 40.105 40.800 -0.705 0.000 0.942 196 D HN 0.554 nan 8.370 nan 0.000 0.467 197 Y N -1.196 119.118 120.300 0.023 0.000 2.500 197 Y HA 0.356 4.906 4.550 -0.000 0.000 0.270 197 Y C 1.921 177.823 175.900 0.004 0.000 1.134 197 Y CA 0.360 58.466 58.100 0.010 0.000 1.293 197 Y CB 0.426 38.880 38.460 -0.010 0.000 1.063 197 Y HN 0.022 nan 8.280 nan 0.000 0.534 198 G N -0.691 108.158 108.800 0.080 0.000 2.175 198 G HA2 -0.148 3.812 3.960 0.000 0.000 0.182 198 G HA3 -0.148 3.812 3.960 0.000 0.000 0.182 198 G C 0.621 175.526 174.900 0.008 0.000 1.003 198 G CA -0.395 44.734 45.100 0.047 0.000 0.666 198 G HN 0.677 nan 8.290 nan 0.000 0.506 199 G N -0.341 108.457 108.800 -0.003 0.000 2.569 199 G HA2 0.515 4.475 3.960 0.000 0.000 0.249 199 G HA3 0.515 4.475 3.960 0.000 0.000 0.249 199 G C 0.192 174.992 174.900 -0.167 0.000 1.216 199 G CA -0.509 44.551 45.100 -0.068 0.000 0.845 199 G HN 0.443 nan 8.290 nan 0.000 0.568 200 R N 1.827 122.204 120.500 -0.204 0.000 2.748 200 R HA 0.231 4.571 4.340 0.000 0.000 0.283 200 R C -2.431 173.666 176.300 -0.339 0.000 1.507 200 R CA -1.158 54.776 56.100 -0.277 0.000 1.666 200 R CB 1.455 31.664 30.300 -0.151 0.000 1.237 200 R HN 0.408 nan 8.270 nan 0.000 0.633 201 P HA 0.239 nan 4.420 nan 0.000 0.277 201 P C -0.393 176.700 177.300 -0.345 0.000 1.271 201 P CA -0.485 62.364 63.100 -0.418 0.000 0.795 201 P CB 1.041 32.517 31.700 -0.374 0.000 1.101 202 V N 0.702 120.563 119.914 -0.089 0.000 2.656 202 V HA 0.395 4.515 4.120 0.000 0.000 0.307 202 V C -0.020 176.147 176.094 0.122 0.000 1.051 202 V CA -0.665 61.673 62.300 0.063 0.000 0.893 202 V CB 1.753 33.629 31.823 0.088 0.000 0.999 202 V HN 0.349 nan 8.190 nan 0.000 0.426 203 L N 2.644 123.965 121.223 0.163 0.000 2.334 203 L HA 0.617 4.957 4.340 0.000 0.000 0.276 203 L C -0.016 176.778 176.870 -0.128 0.000 1.014 203 L CA -0.272 54.564 54.840 -0.006 0.000 0.815 203 L CB 2.305 44.343 42.059 -0.036 0.000 1.268 203 L HN 0.587 nan 8.230 nan 0.000 0.428 204 S N 1.735 117.211 115.700 -0.374 0.000 2.489 204 S HA 0.686 5.156 4.470 0.000 0.000 0.291 204 S C -0.830 173.481 174.600 -0.481 0.000 1.151 204 S CA -0.438 57.400 58.200 -0.604 0.000 1.082 204 S CB 0.914 63.755 63.200 -0.598 0.000 1.019 204 S HN 0.193 nan 8.310 nan 0.000 0.492 205 F N 0.870 120.595 119.950 -0.375 0.000 2.538 205 F HA 0.748 5.275 4.527 0.000 0.000 0.325 205 F C 0.579 176.291 175.800 -0.145 0.000 1.066 205 F CA -1.032 56.849 58.000 -0.199 0.000 0.946 205 F CB 1.136 40.041 39.000 -0.158 0.000 1.199 205 F HN 0.483 nan 8.300 nan 0.000 0.473 206 I N 1.416 122.036 120.570 0.082 0.000 2.437 206 I HA 0.520 4.690 4.170 0.000 0.000 0.279 206 I C -0.296 175.874 176.117 0.088 0.000 1.028 206 I CA -1.215 60.119 61.300 0.057 0.000 1.142 206 I CB 0.061 38.068 38.000 0.012 0.000 1.266 206 I HN 0.755 nan 8.210 nan 0.000 0.461 207 c N 3.399 122.060 118.600 0.101 0.000 2.604 207 c HA 0.591 5.161 4.570 0.000 0.000 0.396 207 c C 0.979 175.112 174.090 0.072 0.000 1.282 207 c CA -0.129 56.260 56.329 0.100 0.000 2.292 207 c CB 0.339 42.919 42.510 0.115 0.000 2.633 207 c HN 0.915 nan 8.230 nan 0.000 0.620 208 N N 0.279 119.018 118.700 0.066 0.000 2.707 208 N HA 0.485 5.225 4.740 0.000 0.000 0.249 208 N C 0.173 175.710 175.510 0.046 0.000 1.299 208 N CA 1.200 54.279 53.050 0.048 0.000 0.769 208 N CB 0.618 39.129 38.487 0.041 0.000 1.236 208 N HN 1.184 nan 8.380 nan 0.000 0.524 209 G N 0.447 109.274 108.800 0.044 0.000 2.496 209 G HA2 -0.291 3.670 3.960 0.000 0.000 0.243 209 G HA3 -0.291 3.670 3.960 0.000 0.000 0.243 209 G C 0.776 175.703 174.900 0.046 0.000 1.176 209 G CA 0.151 45.273 45.100 0.037 0.000 0.940 209 G HN 0.338 nan 8.290 nan 0.000 0.573 210 S N 0.374 116.098 115.700 0.040 0.000 2.414 210 S HA 0.064 4.535 4.470 0.000 0.000 0.227 210 S C 1.391 176.037 174.600 0.078 0.000 1.022 210 S CA 1.222 59.450 58.200 0.046 0.000 0.958 210 S CB -0.083 63.133 63.200 0.027 0.000 0.797 210 S HN 0.653 nan 8.310 nan 0.000 0.493 211 R N 1.196 121.737 120.500 0.069 0.000 2.298 211 R HA 0.310 4.651 4.340 0.000 0.000 0.310 211 R C -1.429 174.927 176.300 0.093 0.000 1.068 211 R CA -0.028 56.119 56.100 0.079 0.000 0.957 211 R CB 0.185 30.521 30.300 0.059 0.000 1.003 211 R HN 0.247 nan 8.270 nan 0.000 0.454 212 c N 2.833 121.499 118.600 0.111 0.000 2.507 212 c HA 0.674 5.244 4.570 0.000 0.000 0.319 212 c C -0.129 174.103 174.090 0.235 0.000 1.208 212 c CA -0.699 55.718 56.329 0.147 0.000 1.619 212 c CB 1.406 43.983 42.510 0.112 0.000 2.230 212 c HN 0.948 nan 8.230 nan 0.000 0.492 213 S N 0.986 116.832 115.700 0.243 0.000 2.651 213 S HA 0.832 5.302 4.470 0.000 0.000 0.279 213 S C -0.685 173.878 174.600 -0.061 0.000 1.148 213 S CA -0.593 57.717 58.200 0.182 0.000 0.837 213 S CB 0.487 63.724 63.200 0.062 0.000 1.138 213 S HN 0.546 nan 8.310 nan 0.000 0.478 214 V N 0.000 119.698 119.914 -0.359 0.000 2.409 214 V HA 0.000 4.120 4.120 0.000 0.000 0.244 214 V CA 0.000 61.977 62.300 -0.538 0.000 1.235 214 V CB 0.000 31.451 31.823 -0.619 0.000 1.184 214 V HN 0.000 nan 8.190 nan 0.000 0.556