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 1dfm_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIDITDYNHA DEILNPQLWK EIEETLLKXP LHVKASDQAS KVGSLIFDPV DATA SEQUENCE GTNQYIKDEL VPKHWKNNIP IPKRFDFLGT DIDFGKRDTL VEVQFSNYPF DATA SEQUENCE LLNNTVRSEL FHKSNXDIDE EGXKVAIIIT KGHXFPASNS SLYYEQAQNQ DATA SEQUENCE LNSLAEYNVF DVPIRLVGLI EDFETDIDIV STTYADKRYS RTITKRDTVK DATA SEQUENCE GKVIDTNTXX XXXRKRGTIV TY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.619 176.600 0.032 0.000 0.988 2 K CA 0.000 56.303 56.287 0.027 0.000 0.838 2 K CB 0.000 32.518 32.500 0.031 0.000 1.064 3 I N -1.960 118.629 120.570 0.032 0.000 2.865 3 I HA 0.643 4.812 4.170 -0.001 0.000 0.302 3 I C -1.596 174.526 176.117 0.007 0.000 1.140 3 I CA -0.648 60.664 61.300 0.020 0.000 1.021 3 I CB 2.542 40.590 38.000 0.079 0.000 1.233 3 I HN 0.501 nan 8.210 nan 0.000 0.427 4 D N 3.550 123.899 120.400 -0.085 0.000 2.619 4 D HA 0.738 5.377 4.640 -0.001 0.000 0.241 4 D C -1.352 174.923 176.300 -0.043 0.000 1.087 4 D CA -0.340 53.631 54.000 -0.049 0.000 0.851 4 D CB 2.463 43.234 40.800 -0.048 0.000 1.474 4 D HN 0.616 nan 8.370 nan 0.000 0.478 5 I N 1.580 122.200 120.570 0.082 0.000 2.608 5 I HA 0.430 4.599 4.170 -0.001 0.000 0.295 5 I C -0.590 175.596 176.117 0.115 0.000 1.049 5 I CA -0.534 60.816 61.300 0.083 0.000 1.063 5 I CB 2.531 40.507 38.000 -0.041 0.000 1.248 5 I HN 0.232 nan 8.210 nan 0.000 0.424 6 T N 3.249 117.875 114.554 0.121 0.000 2.879 6 T HA 0.357 4.706 4.350 -0.001 0.000 0.290 6 T C -1.173 173.401 174.700 -0.211 0.000 0.993 6 T CA -0.723 61.347 62.100 -0.050 0.000 0.975 6 T CB 1.395 70.261 68.868 -0.004 0.000 0.981 6 T HN 0.353 nan 8.240 nan 0.000 0.439 7 D N 1.741 121.903 120.400 -0.396 0.000 2.185 7 D HA 0.461 5.101 4.640 -0.001 0.000 0.247 7 D C -0.868 175.022 176.300 -0.684 0.000 1.027 7 D CA -0.170 53.607 54.000 -0.373 0.000 0.861 7 D CB 1.646 42.302 40.800 -0.239 0.000 1.202 7 D HN 0.422 nan 8.370 nan 0.000 0.453 8 Y N 0.350 120.633 120.300 -0.028 0.000 2.499 8 Y HA 0.209 4.758 4.550 -0.002 0.000 0.347 8 Y C 0.819 176.653 175.900 -0.110 0.000 0.987 8 Y CA -0.984 57.085 58.100 -0.052 0.000 1.044 8 Y CB 1.165 39.718 38.460 0.154 0.000 1.245 8 Y HN 0.245 nan 8.280 nan 0.000 0.461 9 N N 3.377 122.004 118.700 -0.122 0.000 2.727 9 N HA -0.253 4.486 4.740 -0.001 0.000 0.249 9 N C -0.659 174.825 175.510 -0.043 0.000 1.048 9 N CA 1.456 54.428 53.050 -0.130 0.000 0.714 9 N CB -1.231 37.232 38.487 -0.039 0.000 0.959 9 N HN 0.936 nan 8.380 nan 0.000 0.544 10 H N -3.781 115.270 119.070 -0.031 0.000 2.899 10 H HA -0.237 4.318 4.556 -0.001 0.000 0.282 10 H C 1.428 176.739 175.328 -0.028 0.000 1.198 10 H CA 1.021 57.049 56.048 -0.035 0.000 1.140 10 H CB -1.588 28.160 29.762 -0.022 0.000 1.317 10 H HN 0.585 nan 8.280 nan 0.000 0.375 11 A N 0.907 123.733 122.820 0.009 0.000 2.024 11 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 11 A C 2.272 179.834 177.584 -0.038 0.000 1.164 11 A CA 1.729 53.768 52.037 0.003 0.000 0.643 11 A CB -0.146 18.853 19.000 -0.003 0.000 0.806 11 A HN 0.656 nan 8.150 nan 0.000 0.451 12 D N 0.851 121.214 120.400 -0.062 0.000 2.144 12 D HA -0.248 4.391 4.640 -0.001 0.000 0.199 12 D C 1.473 177.759 176.300 -0.025 0.000 0.984 12 D CA 1.644 55.595 54.000 -0.082 0.000 0.834 12 D CB -0.694 40.060 40.800 -0.077 0.000 0.955 12 D HN 0.819 nan 8.370 nan 0.000 0.465 13 E N 0.084 120.298 120.200 0.024 0.000 2.415 13 E HA 0.141 4.490 4.350 -0.001 0.000 0.197 13 E C 2.369 178.994 176.600 0.042 0.000 1.007 13 E CA -0.092 56.328 56.400 0.034 0.000 0.890 13 E CB -0.120 29.603 29.700 0.039 0.000 0.891 13 E HN 0.260 nan 8.360 nan 0.000 0.496 14 I N 0.922 121.523 120.570 0.052 0.000 2.480 14 I HA -0.016 4.153 4.170 -0.001 0.000 0.251 14 I C 0.922 177.079 176.117 0.066 0.000 1.124 14 I CA -0.195 61.141 61.300 0.060 0.000 1.444 14 I CB 0.217 38.260 38.000 0.071 0.000 1.098 14 I HN 0.155 nan 8.210 nan 0.000 0.428 15 L N 2.576 123.833 121.223 0.055 0.000 2.513 15 L HA 0.012 4.351 4.340 -0.001 0.000 0.272 15 L C 0.644 177.584 176.870 0.117 0.000 1.187 15 L CA 0.545 55.437 54.840 0.087 0.000 0.895 15 L CB -0.205 41.881 42.059 0.046 0.000 1.147 15 L HN 0.175 nan 8.230 nan 0.000 0.483 16 N N 6.391 125.179 118.700 0.147 0.000 2.440 16 N HA 0.006 4.745 4.740 -0.001 0.000 0.265 16 N C -1.873 173.758 175.510 0.203 0.000 1.239 16 N CA -0.904 52.234 53.050 0.146 0.000 0.909 16 N CB 1.259 39.824 38.487 0.130 0.000 1.066 16 N HN 0.481 nan 8.380 nan 0.000 0.474 17 P HA -0.152 nan 4.420 nan 0.000 0.216 17 P C 1.137 178.574 177.300 0.227 0.000 1.150 17 P CA 1.160 64.394 63.100 0.223 0.000 0.837 17 P CB 0.301 32.093 31.700 0.154 0.000 0.786 18 Q N -0.086 119.815 119.800 0.167 0.000 2.079 18 Q HA -0.103 4.236 4.340 -0.001 0.000 0.200 18 Q C 2.000 178.114 176.000 0.190 0.000 0.974 18 Q CA 1.579 57.465 55.803 0.140 0.000 0.840 18 Q CB -1.266 27.531 28.738 0.099 0.000 0.898 18 Q HN 0.165 nan 8.270 nan 0.000 0.430 19 L N -0.706 120.664 121.223 0.245 0.000 2.046 19 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 19 L C 2.393 179.530 176.870 0.444 0.000 1.077 19 L CA 1.470 56.551 54.840 0.402 0.000 0.747 19 L CB -0.854 41.438 42.059 0.389 0.000 0.896 19 L HN 0.499 nan 8.230 nan 0.000 0.432 20 W N 2.016 123.431 121.300 0.192 0.000 2.338 20 W HA -0.255 4.405 4.660 -0.001 0.000 0.304 20 W C 2.507 179.073 176.519 0.079 0.000 1.212 20 W CA 1.475 58.889 57.345 0.116 0.000 1.264 20 W CB -0.055 29.457 29.460 0.087 0.000 1.142 20 W HN 0.118 nan 8.180 nan 0.000 0.512 21 K N 1.395 121.725 120.400 -0.118 0.000 2.103 21 K HA -0.238 4.082 4.320 -0.001 0.000 0.207 21 K C 1.597 178.050 176.600 -0.245 0.000 1.048 21 K CA 2.092 58.236 56.287 -0.238 0.000 0.930 21 K CB -0.529 31.948 32.500 -0.037 0.000 0.716 21 K HN 0.350 nan 8.250 nan 0.000 0.444 22 E N 0.163 120.314 120.200 -0.082 0.000 2.106 22 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 22 E C 2.047 178.480 176.600 -0.278 0.000 0.984 22 E CA 0.804 57.176 56.400 -0.047 0.000 0.806 22 E CB 0.029 29.888 29.700 0.266 0.000 0.750 22 E HN 0.238 nan 8.360 nan 0.000 0.458 23 I N 1.127 121.442 120.570 -0.425 0.000 2.277 23 I HA -0.174 3.995 4.170 -0.001 0.000 0.243 23 I C 2.456 178.199 176.117 -0.623 0.000 1.094 23 I CA 1.202 62.150 61.300 -0.587 0.000 1.393 23 I CB -1.003 36.692 38.000 -0.509 0.000 1.078 23 I HN 0.151 nan 8.210 nan 0.000 0.417 24 E N 1.422 121.042 120.200 -0.966 0.000 2.077 24 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 24 E C 2.071 178.425 176.600 -0.410 0.000 0.989 24 E CA 1.603 57.489 56.400 -0.856 0.000 0.800 24 E CB 0.020 29.016 29.700 -1.174 0.000 0.746 24 E HN 0.634 nan 8.360 nan 0.000 0.452 25 E N -0.443 119.557 120.200 -0.333 0.000 2.153 25 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 25 E C 1.890 178.411 176.600 -0.132 0.000 0.988 25 E CA 1.566 57.857 56.400 -0.182 0.000 0.811 25 E CB -0.285 29.333 29.700 -0.136 0.000 0.746 25 E HN 0.088 nan 8.360 nan 0.000 0.466 26 T N 1.804 116.258 114.554 -0.165 0.000 2.737 26 T HA -0.042 4.308 4.350 -0.001 0.000 0.265 26 T C 1.908 176.593 174.700 -0.025 0.000 1.038 26 T CA 1.262 63.314 62.100 -0.079 0.000 1.144 26 T CB -0.169 68.603 68.868 -0.160 0.000 0.866 26 T HN 0.143 nan 8.240 nan 0.000 0.434 27 L N 0.422 121.582 121.223 -0.105 0.000 2.093 27 L HA 0.007 4.347 4.340 -0.001 0.000 0.208 27 L C 2.421 179.255 176.870 -0.060 0.000 1.085 27 L CA 1.007 55.807 54.840 -0.067 0.000 0.755 27 L CB -0.620 41.396 42.059 -0.072 0.000 0.904 27 L HN 0.249 nan 8.230 nan 0.000 0.435 28 L N -0.023 121.157 121.223 -0.072 0.000 2.156 28 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 28 L C 1.612 178.457 176.870 -0.042 0.000 1.095 28 L CA 0.785 55.594 54.840 -0.051 0.000 0.770 28 L CB -0.366 41.661 42.059 -0.053 0.000 0.914 28 L HN 0.330 nan 8.230 nan 0.000 0.439 32 L N 1.827 122.830 121.223 -0.366 0.000 2.455 32 L HA 0.301 4.641 4.340 -0.001 0.000 0.272 32 L C -0.393 176.171 176.870 -0.510 0.000 1.174 32 L CA 0.610 55.212 54.840 -0.398 0.000 0.869 32 L CB -0.375 41.481 42.059 -0.338 0.000 1.130 32 L HN 0.308 nan 8.230 nan 0.000 0.474 33 H N 3.845 122.566 119.070 -0.581 0.000 2.467 33 H HA 0.661 5.216 4.556 -0.002 0.000 0.326 33 H C -0.360 174.642 175.328 -0.543 0.000 1.094 33 H CA -0.032 55.720 56.048 -0.494 0.000 1.253 33 H CB 1.531 31.012 29.762 -0.469 0.000 1.439 33 H HN 0.605 nan 8.280 nan 0.000 0.479 34 V N 0.476 120.244 119.914 -0.242 0.000 3.102 34 V HA 0.867 4.986 4.120 -0.001 0.000 0.312 34 V C -0.895 175.143 176.094 -0.094 0.000 1.135 34 V CA -1.055 61.127 62.300 -0.195 0.000 1.022 34 V CB 2.171 33.896 31.823 -0.164 0.000 1.056 34 V HN 0.885 nan 8.190 nan 0.000 0.436 35 K N 1.720 122.091 120.400 -0.048 0.000 2.533 35 K HA 0.928 5.247 4.320 -0.001 0.000 0.284 35 K C -0.751 175.852 176.600 0.005 0.000 1.025 35 K CA -0.081 56.212 56.287 0.010 0.000 0.900 35 K CB 1.316 33.891 32.500 0.126 0.000 1.519 35 K HN 1.627 nan 8.250 nan 0.000 0.432 36 A N 0.605 123.435 122.820 0.017 0.000 2.363 36 A HA 0.485 4.804 4.320 -0.001 0.000 0.270 36 A C 0.008 177.596 177.584 0.007 0.000 1.121 36 A CA -0.159 51.882 52.037 0.007 0.000 0.800 36 A CB 0.257 19.260 19.000 0.005 0.000 1.052 36 A HN 0.651 nan 8.150 nan 0.000 0.493 37 S N 0.180 115.882 115.700 0.002 0.000 2.585 37 S HA 0.184 4.653 4.470 -0.001 0.000 0.273 37 S C 0.303 174.896 174.600 -0.012 0.000 1.339 37 S CA 0.023 58.221 58.200 -0.003 0.000 1.028 37 S CB 0.670 63.872 63.200 0.004 0.000 0.906 37 S HN 0.686 nan 8.310 nan 0.000 0.528 38 D N 1.436 121.820 120.400 -0.026 0.000 2.501 38 D HA 0.148 4.787 4.640 -0.001 0.000 0.224 38 D C 0.193 176.480 176.300 -0.021 0.000 1.202 38 D CA -0.144 53.838 54.000 -0.029 0.000 0.829 38 D CB 0.214 40.980 40.800 -0.056 0.000 1.023 38 D HN 0.631 nan 8.370 nan 0.000 0.499 39 Q N 0.057 119.850 119.800 -0.011 0.000 2.337 39 Q HA 0.277 4.616 4.340 -0.001 0.000 0.270 39 Q C 1.284 177.286 176.000 0.004 0.000 1.002 39 Q CA 0.036 55.840 55.803 0.000 0.000 0.888 39 Q CB 1.404 30.147 28.738 0.009 0.000 1.222 39 Q HN 0.203 nan 8.270 nan 0.000 0.400 40 A N 2.946 125.771 122.820 0.008 0.000 1.903 40 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 40 A C 1.887 179.476 177.584 0.009 0.000 1.191 40 A CA 2.370 54.413 52.037 0.009 0.000 0.638 40 A CB -0.815 18.193 19.000 0.012 0.000 0.823 40 A HN 0.882 nan 8.150 nan 0.000 0.451 41 S N -0.843 114.863 115.700 0.010 0.000 2.593 41 S HA 0.107 4.576 4.470 -0.001 0.000 0.217 41 S C 0.735 175.339 174.600 0.008 0.000 0.966 41 S CA 0.564 58.769 58.200 0.009 0.000 0.914 41 S CB -0.227 62.980 63.200 0.011 0.000 0.776 41 S HN 0.768 nan 8.310 nan 0.000 0.523 42 K N 0.299 120.703 120.400 0.007 0.000 3.099 42 K HA 0.358 4.677 4.320 -0.001 0.000 0.197 42 K C -0.885 175.717 176.600 0.004 0.000 1.114 42 K CA -0.503 55.788 56.287 0.006 0.000 1.024 42 K CB 0.349 32.853 32.500 0.008 0.000 0.711 42 K HN 0.076 nan 8.250 nan 0.000 0.432 43 V N 1.673 121.589 119.914 0.003 0.000 2.617 43 V HA 0.135 4.255 4.120 -0.001 0.000 0.304 43 V C 1.511 177.605 176.094 0.001 0.000 1.040 43 V CA 1.743 64.043 62.300 0.001 0.000 1.149 43 V CB 0.412 32.236 31.823 0.000 0.000 0.914 43 V HN 0.906 nan 8.190 nan 0.000 0.487 44 G N 3.819 112.619 108.800 -0.000 0.000 2.241 44 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 44 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 44 G C 0.439 175.338 174.900 -0.001 0.000 0.998 44 G CA 0.241 45.340 45.100 -0.001 0.000 0.621 44 G HN 1.325 nan 8.290 nan 0.000 0.519 45 S N 0.752 116.453 115.700 0.002 0.000 2.572 45 S HA 0.596 5.065 4.470 -0.001 0.000 0.279 45 S C 0.534 175.135 174.600 0.002 0.000 1.341 45 S CA -0.508 57.694 58.200 0.003 0.000 1.043 45 S CB 1.228 64.432 63.200 0.007 0.000 0.887 45 S HN 0.711 nan 8.310 nan 0.000 0.516 46 L N 3.097 124.319 121.223 -0.001 0.000 2.367 46 L HA 0.498 4.837 4.340 -0.001 0.000 0.275 46 L C 0.244 177.121 176.870 0.012 0.000 1.129 46 L CA -0.494 54.341 54.840 -0.007 0.000 0.839 46 L CB 0.107 42.151 42.059 -0.025 0.000 1.133 46 L HN 0.737 nan 8.230 nan 0.000 0.453 47 I N -0.795 119.782 120.570 0.012 0.000 3.042 47 I HA 0.469 4.638 4.170 -0.001 0.000 0.310 47 I C -0.509 175.629 176.117 0.035 0.000 1.117 47 I CA -1.013 60.317 61.300 0.050 0.000 1.003 47 I CB 1.950 39.983 38.000 0.054 0.000 1.228 47 I HN 0.270 nan 8.210 nan 0.000 0.443 48 F N 2.881 122.778 119.950 -0.089 0.000 2.608 48 F HA 0.090 4.617 4.527 -0.000 0.000 0.380 48 F C 0.328 176.023 175.800 -0.175 0.000 1.083 48 F CA 0.480 58.356 58.000 -0.207 0.000 1.266 48 F CB 0.243 39.094 39.000 -0.248 0.000 1.076 48 F HN 0.592 nan 8.300 nan 0.000 0.574 49 D N 8.996 129.045 120.400 -0.586 0.000 2.443 49 D HA 0.250 4.889 4.640 -0.001 0.000 0.221 49 D C -1.820 174.237 176.300 -0.405 0.000 1.097 49 D CA -2.585 51.233 54.000 -0.304 0.000 0.865 49 D CB 1.287 41.991 40.800 -0.160 0.000 1.034 49 D HN 0.230 nan 8.370 nan 0.000 0.511 50 P HA -0.115 nan 4.420 nan 0.000 0.222 50 P C 1.463 178.791 177.300 0.047 0.000 1.153 50 P CA 0.280 63.397 63.100 0.028 0.000 0.798 50 P CB 0.574 32.427 31.700 0.256 0.000 0.796 51 V N 0.999 120.884 119.914 -0.048 0.000 2.270 51 V HA -0.138 3.981 4.120 -0.001 0.000 0.245 51 V C 2.929 179.006 176.094 -0.028 0.000 1.043 51 V CA 2.583 64.840 62.300 -0.071 0.000 1.014 51 V CB -1.877 29.765 31.823 -0.303 0.000 0.645 51 V HN 0.163 nan 8.190 nan 0.000 0.447 52 G N -0.681 108.107 108.800 -0.021 0.000 2.408 52 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 52 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 52 G C 1.687 176.268 174.900 -0.532 0.000 1.150 52 G CA 1.485 46.511 45.100 -0.125 0.000 0.776 52 G HN 0.476 nan 8.290 nan 0.000 0.542 53 T N 1.347 115.586 114.554 -0.525 0.000 2.708 53 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 53 T C 2.347 177.042 174.700 -0.008 0.000 1.037 53 T CA 1.131 62.976 62.100 -0.425 0.000 1.146 53 T CB -0.265 68.421 68.868 -0.303 0.000 0.865 53 T HN 0.188 nan 8.240 nan 0.000 0.435 54 N N 0.894 119.680 118.700 0.143 0.000 2.104 54 N HA -0.126 4.614 4.740 -0.001 0.000 0.190 54 N C 2.066 177.654 175.510 0.131 0.000 1.024 54 N CA 1.240 54.405 53.050 0.192 0.000 0.853 54 N CB -0.328 38.259 38.487 0.166 0.000 1.008 54 N HN 0.340 nan 8.380 nan 0.000 0.424 55 Q N 0.015 119.853 119.800 0.064 0.000 2.119 55 Q HA -0.112 4.228 4.340 -0.001 0.000 0.201 55 Q C 1.868 177.905 176.000 0.062 0.000 0.972 55 Q CA 1.175 57.015 55.803 0.063 0.000 0.847 55 Q CB -0.490 28.279 28.738 0.052 0.000 0.903 55 Q HN 0.448 nan 8.270 nan 0.000 0.433 56 Y N 0.052 120.294 120.300 -0.097 0.000 2.145 56 Y HA -0.180 4.369 4.550 -0.002 0.000 0.286 56 Y C 1.737 177.608 175.900 -0.049 0.000 1.145 56 Y CA 1.895 59.951 58.100 -0.073 0.000 1.148 56 Y CB -0.177 38.204 38.460 -0.132 0.000 0.981 56 Y HN 0.150 nan 8.280 nan 0.000 0.507 57 I N 0.293 120.988 120.570 0.209 0.000 2.226 57 I HA -0.333 3.836 4.170 -0.001 0.000 0.245 57 I C 2.570 178.648 176.117 -0.064 0.000 1.100 57 I CA 1.838 63.167 61.300 0.049 0.000 1.374 57 I CB -0.466 37.559 38.000 0.041 0.000 1.057 57 I HN 0.170 nan 8.210 nan 0.000 0.413 58 K N 0.935 121.419 120.400 0.140 0.000 2.063 58 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 58 K C 1.602 178.238 176.600 0.059 0.000 1.048 58 K CA 1.987 58.428 56.287 0.257 0.000 0.928 58 K CB -0.053 32.602 32.500 0.257 0.000 0.713 58 K HN 0.224 nan 8.250 nan 0.000 0.442 59 D N 0.574 120.949 120.400 -0.041 0.000 2.219 59 D HA -0.117 4.522 4.640 -0.001 0.000 0.205 59 D C 1.695 177.894 176.300 -0.168 0.000 0.970 59 D CA 0.874 54.810 54.000 -0.107 0.000 0.851 59 D CB 0.131 40.836 40.800 -0.159 0.000 0.943 59 D HN 0.314 nan 8.370 nan 0.000 0.488 60 E N -0.067 119.994 120.200 -0.231 0.000 2.140 60 E HA 0.071 4.420 4.350 -0.001 0.000 0.191 60 E C 2.386 178.879 176.600 -0.179 0.000 0.973 60 E CA 0.096 56.358 56.400 -0.230 0.000 0.829 60 E CB 0.159 29.699 29.700 -0.266 0.000 0.781 60 E HN 0.324 nan 8.360 nan 0.000 0.466 61 L N 0.504 121.593 121.223 -0.223 0.000 2.209 61 L HA -0.032 4.307 4.340 -0.001 0.000 0.207 61 L C 2.449 179.337 176.870 0.031 0.000 1.094 61 L CA 0.318 55.023 54.840 -0.226 0.000 0.790 61 L CB -0.253 41.403 42.059 -0.671 0.000 0.932 61 L HN -0.053 nan 8.230 nan 0.000 0.447 62 V N 0.737 120.688 119.914 0.062 0.000 2.343 62 V HA -0.154 3.965 4.120 -0.001 0.000 0.247 62 V C -0.307 175.768 176.094 -0.031 0.000 1.051 62 V CA 1.900 64.263 62.300 0.103 0.000 1.036 62 V CB -1.443 30.449 31.823 0.115 0.000 0.654 62 V HN 0.346 nan 8.190 nan 0.000 0.451 63 P HA -0.070 nan 4.420 nan 0.000 0.226 63 P C 1.128 178.254 177.300 -0.290 0.000 1.153 63 P CA 1.067 64.060 63.100 -0.179 0.000 0.777 63 P CB -0.060 31.574 31.700 -0.110 0.000 0.794 64 K N -1.300 119.023 120.400 -0.128 0.000 2.437 64 K HA 0.051 4.370 4.320 -0.001 0.000 0.198 64 K C -0.261 176.348 176.600 0.016 0.000 1.024 64 K CA -0.026 56.252 56.287 -0.015 0.000 1.148 64 K CB -0.242 32.364 32.500 0.177 0.000 0.860 64 K HN 0.203 nan 8.250 nan 0.000 0.515 65 H N -2.326 116.814 119.070 0.117 0.000 3.022 65 H HA -0.139 4.416 4.556 -0.001 0.000 0.258 65 H C -1.122 174.181 175.328 -0.041 0.000 1.212 65 H CA 0.710 56.771 56.048 0.021 0.000 1.126 65 H CB -2.083 27.645 29.762 -0.057 0.000 1.267 65 H HN 0.270 nan 8.280 nan 0.000 0.345 66 W N 2.875 124.216 121.300 0.068 0.000 2.342 66 W HA 0.330 4.989 4.660 -0.002 0.000 0.310 66 W C 0.742 177.374 176.519 0.189 0.000 1.128 66 W CA -0.377 57.037 57.345 0.115 0.000 1.322 66 W CB 0.656 30.140 29.460 0.040 0.000 1.251 66 W HN -0.119 nan 8.180 nan 0.000 0.439 67 K N 3.127 123.706 120.400 0.298 0.000 2.326 67 K HA 0.041 4.360 4.320 -0.001 0.000 0.275 67 K C 0.204 176.962 176.600 0.262 0.000 1.018 67 K CA -0.320 56.102 56.287 0.225 0.000 0.962 67 K CB 0.781 33.348 32.500 0.112 0.000 0.953 67 K HN 0.467 nan 8.250 nan 0.000 0.475 68 N N 2.283 121.063 118.700 0.135 0.000 2.443 68 N HA 0.037 4.776 4.740 -0.001 0.000 0.295 68 N C -0.824 174.601 175.510 -0.142 0.000 1.076 68 N CA -0.187 52.796 53.050 -0.111 0.000 0.919 68 N CB 0.617 39.055 38.487 -0.082 0.000 1.176 68 N HN 0.632 nan 8.380 nan 0.000 0.487 69 N N 1.559 120.109 118.700 -0.249 0.000 2.696 69 N HA -0.188 4.551 4.740 -0.001 0.000 0.256 69 N C -0.578 174.881 175.510 -0.086 0.000 1.031 69 N CA 0.047 53.002 53.050 -0.158 0.000 0.730 69 N CB -0.923 37.484 38.487 -0.133 0.000 0.894 69 N HN 0.549 nan 8.380 nan 0.000 0.544 70 I N 1.575 122.104 120.570 -0.068 0.000 2.618 70 I HA 0.089 4.259 4.170 -0.001 0.000 0.284 70 I C -1.458 174.623 176.117 -0.061 0.000 1.146 70 I CA -1.351 59.921 61.300 -0.046 0.000 1.425 70 I CB 0.306 38.288 38.000 -0.030 0.000 1.383 70 I HN 0.008 nan 8.210 nan 0.000 0.562 71 P HA 0.158 nan 4.420 nan 0.000 0.271 71 P C -0.510 176.740 177.300 -0.082 0.000 1.216 71 P CA 0.004 63.068 63.100 -0.059 0.000 0.776 71 P CB 0.837 32.508 31.700 -0.050 0.000 0.881 72 I N 4.944 125.469 120.570 -0.075 0.000 2.371 72 I HA 0.170 4.339 4.170 -0.001 0.000 0.290 72 I C -1.732 174.334 176.117 -0.084 0.000 1.028 72 I CA -2.241 59.003 61.300 -0.094 0.000 1.345 72 I CB 0.507 38.487 38.000 -0.033 0.000 1.407 72 I HN 0.186 nan 8.210 nan 0.000 0.501 73 P HA -0.043 nan 4.420 nan 0.000 0.266 73 P C 0.567 177.753 177.300 -0.190 0.000 1.193 73 P CA -0.137 62.848 63.100 -0.193 0.000 0.770 73 P CB 0.588 32.089 31.700 -0.332 0.000 0.836 74 K N 3.037 123.347 120.400 -0.151 0.000 2.113 74 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 74 K C 1.842 178.386 176.600 -0.095 0.000 1.047 74 K CA 1.567 57.798 56.287 -0.093 0.000 0.928 74 K CB -0.068 32.394 32.500 -0.064 0.000 0.716 74 K HN 0.399 nan 8.250 nan 0.000 0.446 75 R N -0.690 119.671 120.500 -0.231 0.000 2.241 75 R HA -0.120 4.219 4.340 -0.001 0.000 0.224 75 R C 0.399 176.708 176.300 0.015 0.000 1.101 75 R CA 1.168 57.151 56.100 -0.195 0.000 0.995 75 R CB -0.144 29.898 30.300 -0.431 0.000 0.870 75 R HN 0.145 nan 8.270 nan 0.000 0.463 76 F N 1.627 121.524 119.950 -0.089 0.000 2.735 76 F HA 0.178 4.704 4.527 -0.002 0.000 0.308 76 F C 0.752 176.208 175.800 -0.573 0.000 1.112 76 F CA -1.713 56.035 58.000 -0.420 0.000 1.235 76 F CB 0.381 39.270 39.000 -0.185 0.000 1.027 76 F HN 0.040 nan 8.300 nan 0.000 0.528 77 D N 0.529 120.853 120.400 -0.128 0.000 2.263 77 D HA -0.264 4.375 4.640 -0.001 0.000 0.208 77 D C 1.662 177.921 176.300 -0.070 0.000 0.971 77 D CA 1.010 54.971 54.000 -0.064 0.000 0.867 77 D CB -1.023 39.789 40.800 0.019 0.000 0.929 77 D HN 0.394 nan 8.370 nan 0.000 0.492 78 F N -0.353 119.674 119.950 0.129 0.000 2.604 78 F HA 0.219 4.745 4.527 -0.001 0.000 0.298 78 F C 1.817 177.670 175.800 0.089 0.000 1.131 78 F CA 0.068 58.121 58.000 0.089 0.000 1.457 78 F CB -0.692 38.352 39.000 0.073 0.000 1.095 78 F HN -0.097 nan 8.300 nan 0.000 0.574 79 L N 0.328 121.300 121.223 -0.420 0.000 2.509 79 L HA 0.495 4.834 4.340 -0.001 0.000 0.222 79 L C 1.054 177.927 176.870 0.005 0.000 1.123 79 L CA 0.406 55.152 54.840 -0.156 0.000 0.856 79 L CB -0.383 41.557 42.059 -0.198 0.000 0.985 79 L HN 0.482 nan 8.230 nan 0.000 0.456 80 G N -0.897 107.911 108.800 0.015 0.000 2.369 80 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.307 80 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.307 80 G C 0.199 175.125 174.900 0.042 0.000 1.327 80 G CA -0.013 45.123 45.100 0.059 0.000 0.963 80 G HN -0.056 nan 8.290 nan 0.000 0.590 81 T N -3.019 111.556 114.554 0.036 0.000 3.039 81 T HA 0.443 4.792 4.350 -0.001 0.000 0.250 81 T C 0.465 175.164 174.700 -0.003 0.000 1.052 81 T CA 1.886 63.993 62.100 0.011 0.000 1.125 81 T CB -0.032 68.839 68.868 0.005 0.000 0.908 81 T HN 1.364 nan 8.240 nan 0.000 0.473 82 D N -0.330 120.073 120.400 0.005 0.000 2.639 82 D HA 0.506 5.145 4.640 -0.001 0.000 0.271 82 D C -1.459 174.838 176.300 -0.004 0.000 1.254 82 D CA -0.943 53.044 54.000 -0.022 0.000 0.810 82 D CB 0.534 41.304 40.800 -0.049 0.000 1.351 82 D HN 0.284 nan 8.370 nan 0.000 0.427 83 I N 0.531 121.083 120.570 -0.031 0.000 2.530 83 I HA 0.236 4.405 4.170 -0.001 0.000 0.297 83 I C 0.394 176.458 176.117 -0.087 0.000 1.011 83 I CA -0.822 60.476 61.300 -0.002 0.000 1.107 83 I CB 1.919 39.936 38.000 0.028 0.000 1.285 83 I HN 0.293 nan 8.210 nan 0.000 0.436 84 D N 3.712 124.042 120.400 -0.117 0.000 2.087 84 D HA -0.072 4.568 4.640 -0.001 0.000 0.192 84 D C -0.274 175.630 176.300 -0.659 0.000 0.993 84 D CA 2.267 56.039 54.000 -0.380 0.000 0.828 84 D CB 0.086 40.728 40.800 -0.263 0.000 0.968 84 D HN 0.206 nan 8.370 nan 0.000 0.448 85 F N -1.940 118.068 119.950 0.098 0.000 2.662 85 F HA 0.609 5.135 4.527 -0.002 0.000 0.312 85 F C 0.457 176.414 175.800 0.262 0.000 1.113 85 F CA -0.980 57.132 58.000 0.186 0.000 0.951 85 F CB 2.502 41.633 39.000 0.218 0.000 1.344 85 F HN -0.132 nan 8.300 nan 0.000 0.462 86 G N 1.233 110.350 108.800 0.528 0.000 2.732 86 G HA2 0.594 4.553 3.960 -0.001 0.000 0.296 86 G HA3 0.594 4.553 3.960 -0.001 0.000 0.296 86 G C -2.391 172.586 174.900 0.128 0.000 1.448 86 G CA -0.853 44.458 45.100 0.352 0.000 0.911 86 G HN 0.638 nan 8.290 nan 0.000 0.528 87 K N 0.998 121.283 120.400 -0.192 0.000 2.550 87 K HA 0.531 4.851 4.320 -0.001 0.000 0.252 87 K C 0.747 177.140 176.600 -0.344 0.000 0.943 87 K CA -0.749 55.204 56.287 -0.558 0.000 0.806 87 K CB 1.264 32.802 32.500 -1.604 0.000 1.289 87 K HN 0.623 nan 8.250 nan 0.000 0.435 88 R N 1.064 121.435 120.500 -0.216 0.000 3.869 88 R HA -0.227 4.112 4.340 -0.001 0.000 0.424 88 R C 0.119 176.393 176.300 -0.042 0.000 0.241 88 R CA 2.193 58.227 56.100 -0.111 0.000 1.351 88 R CB -1.794 28.442 30.300 -0.106 0.000 0.979 88 R HN 1.023 nan 8.270 nan 0.000 0.572 89 D N 1.214 121.615 120.400 0.002 0.000 2.388 89 D HA 0.171 4.811 4.640 -0.001 0.000 0.221 89 D C -0.416 175.944 176.300 0.099 0.000 1.133 89 D CA 0.011 54.045 54.000 0.055 0.000 0.831 89 D CB 0.216 41.058 40.800 0.070 0.000 0.962 89 D HN 0.289 nan 8.370 nan 0.000 0.502 90 T N 1.085 115.702 114.554 0.104 0.000 2.792 90 T HA 0.438 4.787 4.350 -0.001 0.000 0.280 90 T C -0.342 174.529 174.700 0.284 0.000 0.990 90 T CA -0.749 61.475 62.100 0.208 0.000 0.960 90 T CB 1.996 71.036 68.868 0.287 0.000 0.939 90 T HN 0.178 nan 8.240 nan 0.000 0.439 91 L N 3.953 125.341 121.223 0.275 0.000 2.334 91 L HA 0.861 5.201 4.340 -0.001 0.000 0.275 91 L C -1.277 175.776 176.870 0.305 0.000 1.036 91 L CA -0.665 54.346 54.840 0.286 0.000 0.807 91 L CB 0.995 43.197 42.059 0.237 0.000 1.231 91 L HN 0.377 nan 8.230 nan 0.000 0.438 92 V N 3.730 123.838 119.914 0.323 0.000 2.588 92 V HA 0.513 4.632 4.120 -0.001 0.000 0.304 92 V C -0.818 175.410 176.094 0.223 0.000 1.042 92 V CA -0.693 61.757 62.300 0.250 0.000 0.877 92 V CB 1.834 33.777 31.823 0.201 0.000 0.996 92 V HN 0.713 nan 8.190 nan 0.000 0.425 93 E N 3.117 123.393 120.200 0.126 0.000 2.187 93 E HA 0.521 4.871 4.350 -0.001 0.000 0.268 93 E C -1.225 175.362 176.600 -0.023 0.000 0.896 93 E CA -0.565 55.863 56.400 0.047 0.000 0.766 93 E CB 2.674 32.378 29.700 0.007 0.000 1.142 93 E HN 0.371 nan 8.360 nan 0.000 0.408 94 V N 3.263 123.123 119.914 -0.090 0.000 2.347 94 V HA 0.204 4.323 4.120 -0.001 0.000 0.280 94 V C -0.220 175.566 176.094 -0.513 0.000 1.021 94 V CA -0.597 61.527 62.300 -0.293 0.000 0.847 94 V CB 1.290 33.010 31.823 -0.170 0.000 0.990 94 V HN 0.462 nan 8.190 nan 0.000 0.444 95 Q N 4.156 123.569 119.800 -0.645 0.000 2.464 95 Q HA 0.509 4.848 4.340 -0.001 0.000 0.256 95 Q C -0.916 174.859 176.000 -0.375 0.000 1.020 95 Q CA -0.233 55.299 55.803 -0.452 0.000 0.716 95 Q CB 0.924 29.542 28.738 -0.200 0.000 1.230 95 Q HN 0.587 nan 8.270 nan 0.000 0.494 96 F N -0.177 119.770 119.950 -0.005 0.000 2.688 96 F HA 0.389 4.915 4.527 -0.002 0.000 0.310 96 F C 1.076 176.902 175.800 0.043 0.000 1.098 96 F CA -0.333 57.686 58.000 0.032 0.000 1.228 96 F CB 0.299 39.354 39.000 0.092 0.000 1.042 96 F HN 0.386 nan 8.300 nan 0.000 0.557 97 S N 0.659 116.420 115.700 0.102 0.000 2.546 97 S HA 0.190 4.660 4.470 -0.001 0.000 0.265 97 S C 0.372 175.123 174.600 0.252 0.000 1.190 97 S CA -0.555 57.715 58.200 0.117 0.000 1.014 97 S CB -0.007 63.117 63.200 -0.125 0.000 1.087 97 S HN 0.511 nan 8.310 nan 0.000 0.525 98 N N -0.300 118.601 118.700 0.335 0.000 2.482 98 N HA 0.093 4.832 4.740 -0.001 0.000 0.260 98 N C 0.984 176.576 175.510 0.136 0.000 1.236 98 N CA 0.027 53.203 53.050 0.209 0.000 0.938 98 N CB 0.168 38.688 38.487 0.055 0.000 1.128 98 N HN 0.786 nan 8.380 nan 0.000 0.448 99 Y N -0.861 119.517 120.300 0.129 0.000 2.228 99 Y HA -0.055 4.494 4.550 -0.002 0.000 0.285 99 Y C -0.992 174.919 175.900 0.019 0.000 1.178 99 Y CA 0.643 58.779 58.100 0.060 0.000 1.202 99 Y CB -2.189 36.277 38.460 0.010 0.000 0.974 99 Y HN 0.511 nan 8.280 nan 0.000 0.527 100 P HA -0.167 nan 4.420 nan 0.000 0.225 100 P C 1.132 178.298 177.300 -0.223 0.000 1.148 100 P CA 1.116 64.009 63.100 -0.346 0.000 0.779 100 P CB -0.386 31.014 31.700 -0.501 0.000 0.780 101 F N 0.213 120.081 119.950 -0.137 0.000 2.307 101 F HA -0.136 4.390 4.527 -0.001 0.000 0.301 101 F C 2.458 178.203 175.800 -0.091 0.000 1.076 101 F CA 0.848 58.790 58.000 -0.097 0.000 1.383 101 F CB -0.931 38.027 39.000 -0.071 0.000 1.055 101 F HN -0.122 nan 8.300 nan 0.000 0.526 102 L N -0.068 121.211 121.223 0.093 0.000 2.017 102 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 102 L C 2.028 178.856 176.870 -0.070 0.000 1.073 102 L CA 2.000 56.844 54.840 0.007 0.000 0.745 102 L CB -0.861 41.193 42.059 -0.009 0.000 0.894 102 L HN 0.185 nan 8.230 nan 0.000 0.432 103 L N 0.153 121.325 121.223 -0.084 0.000 2.156 103 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 103 L C 2.506 179.295 176.870 -0.136 0.000 1.095 103 L CA 1.082 55.843 54.840 -0.133 0.000 0.770 103 L CB -0.709 41.284 42.059 -0.112 0.000 0.914 103 L HN 0.467 nan 8.230 nan 0.000 0.439 104 N N 0.920 119.554 118.700 -0.109 0.000 2.142 104 N HA -0.215 4.524 4.740 -0.001 0.000 0.186 104 N C 1.379 176.836 175.510 -0.089 0.000 1.023 104 N CA 1.700 54.688 53.050 -0.102 0.000 0.852 104 N CB -0.183 38.236 38.487 -0.113 0.000 0.998 104 N HN 0.452 nan 8.380 nan 0.000 0.424 105 N N -0.759 117.920 118.700 -0.035 0.000 2.188 105 N HA -0.071 4.668 4.740 -0.001 0.000 0.184 105 N C 1.304 176.717 175.510 -0.162 0.000 1.018 105 N CA 1.413 54.426 53.050 -0.061 0.000 0.858 105 N CB -0.010 38.470 38.487 -0.011 0.000 0.989 105 N HN 0.277 nan 8.380 nan 0.000 0.426 106 T N 0.647 115.077 114.554 -0.208 0.000 2.737 106 T HA -0.062 4.287 4.350 -0.001 0.000 0.265 106 T C 2.183 176.691 174.700 -0.319 0.000 1.038 106 T CA 0.767 62.670 62.100 -0.328 0.000 1.144 106 T CB -0.214 68.379 68.868 -0.458 0.000 0.866 106 T HN -0.017 nan 8.240 nan 0.000 0.434 107 V N 2.722 122.478 119.914 -0.264 0.000 2.358 107 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 107 V C 2.683 178.598 176.094 -0.298 0.000 1.047 107 V CA 1.911 64.075 62.300 -0.226 0.000 1.035 107 V CB -0.709 31.017 31.823 -0.162 0.000 0.658 107 V HN 0.530 nan 8.190 nan 0.000 0.452 108 R N 0.202 120.469 120.500 -0.389 0.000 2.148 108 R HA -0.088 4.251 4.340 -0.001 0.000 0.227 108 R C 2.150 177.783 176.300 -1.111 0.000 1.103 108 R CA 1.759 57.423 56.100 -0.727 0.000 0.983 108 R CB -0.687 29.206 30.300 -0.678 0.000 0.874 108 R HN 0.411 nan 8.270 nan 0.000 0.451 109 S N 1.156 116.486 115.700 -0.617 0.000 2.383 109 S HA -0.150 4.319 4.470 -0.001 0.000 0.227 109 S C 1.656 176.170 174.600 -0.144 0.000 1.026 109 S CA 1.518 59.540 58.200 -0.296 0.000 0.981 109 S CB -0.146 62.995 63.200 -0.099 0.000 0.818 109 S HN 0.471 nan 8.310 nan 0.000 0.472 110 E N 1.669 121.776 120.200 -0.155 0.000 2.077 110 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 110 E C 1.810 178.405 176.600 -0.008 0.000 0.989 110 E CA 1.128 57.524 56.400 -0.006 0.000 0.800 110 E CB -0.377 29.319 29.700 -0.006 0.000 0.746 110 E HN 0.469 nan 8.360 nan 0.000 0.452 111 L N -0.442 120.682 121.223 -0.165 0.000 2.109 111 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 111 L C 2.120 178.917 176.870 -0.120 0.000 1.086 111 L CA 0.473 55.215 54.840 -0.163 0.000 0.760 111 L CB -0.423 41.496 42.059 -0.233 0.000 0.910 111 L HN 0.157 nan 8.230 nan 0.000 0.437 112 F N -0.589 119.255 119.950 -0.177 0.000 2.171 112 F HA -0.229 4.298 4.527 -0.002 0.000 0.300 112 F C 2.642 178.447 175.800 0.008 0.000 1.090 112 F CA 1.285 59.193 58.000 -0.153 0.000 1.293 112 F CB -1.248 37.730 39.000 -0.037 0.000 1.013 112 F HN 0.224 nan 8.300 nan 0.000 0.486 113 H N 0.690 119.851 119.070 0.153 0.000 2.326 113 H HA -0.091 4.464 4.556 -0.001 0.000 0.301 113 H C 2.060 177.438 175.328 0.084 0.000 1.081 113 H CA 1.449 57.567 56.048 0.117 0.000 1.334 113 H CB 0.170 29.995 29.762 0.105 0.000 1.385 113 H HN 0.165 nan 8.280 nan 0.000 0.504 114 K N 0.448 120.855 120.400 0.011 0.000 2.147 114 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 114 K C 2.045 178.627 176.600 -0.030 0.000 1.049 114 K CA 1.381 57.630 56.287 -0.063 0.000 0.936 114 K CB -0.005 32.497 32.500 0.004 0.000 0.722 114 K HN 0.292 nan 8.250 nan 0.000 0.446 115 S N 0.540 116.247 115.700 0.012 0.000 2.577 115 S HA 0.035 4.504 4.470 -0.001 0.000 0.219 115 S C 0.175 174.876 174.600 0.169 0.000 0.962 115 S CA -0.591 57.673 58.200 0.107 0.000 0.921 115 S CB -0.346 62.935 63.200 0.135 0.000 0.789 115 S HN 0.182 nan 8.310 nan 0.000 0.497 119 I N 0.276 120.841 120.570 -0.008 0.000 3.025 119 I HA 0.047 4.216 4.170 -0.001 0.000 0.236 119 I C 0.703 176.811 176.117 -0.016 0.000 1.063 119 I CA 1.008 62.300 61.300 -0.013 0.000 1.476 119 I CB -0.122 37.895 38.000 0.028 0.000 1.331 119 I HN 0.395 nan 8.210 nan 0.000 0.457 120 D N 1.139 121.529 120.400 -0.017 0.000 2.443 120 D HA 0.153 4.793 4.640 -0.001 0.000 0.281 120 D C -0.077 176.202 176.300 -0.035 0.000 1.210 120 D CA 0.005 53.986 54.000 -0.032 0.000 0.875 120 D CB 0.185 40.951 40.800 -0.057 0.000 1.125 120 D HN 0.167 nan 8.370 nan 0.000 0.503 121 E N 0.306 120.490 120.200 -0.026 0.000 3.370 121 E HA -0.235 4.114 4.350 -0.001 0.000 0.291 121 E C -0.491 176.101 176.600 -0.014 0.000 0.916 121 E CA 0.973 57.360 56.400 -0.023 0.000 0.981 121 E CB -1.325 28.357 29.700 -0.030 0.000 1.498 121 E HN 0.730 nan 8.360 nan 0.000 0.452 122 E N -0.713 119.484 120.200 -0.005 0.000 2.356 122 E HA 0.543 4.892 4.350 -0.001 0.000 0.275 122 E C 0.419 177.036 176.600 0.029 0.000 0.904 122 E CA -0.201 56.205 56.400 0.010 0.000 0.757 122 E CB 1.721 31.427 29.700 0.009 0.000 1.232 122 E HN 0.095 nan 8.360 nan 0.000 0.442 126 V N 0.537 120.507 119.914 0.093 0.000 3.048 126 V HA 0.827 4.946 4.120 -0.001 0.000 0.303 126 V C -1.884 174.282 176.094 0.119 0.000 1.214 126 V CA -0.382 61.961 62.300 0.071 0.000 0.984 126 V CB 2.085 33.963 31.823 0.093 0.000 1.054 126 V HN 0.231 nan 8.190 nan 0.000 0.430 127 A N 6.250 129.133 122.820 0.104 0.000 2.350 127 A HA 0.930 5.249 4.320 -0.001 0.000 0.324 127 A C -0.992 176.669 177.584 0.128 0.000 1.118 127 A CA -0.682 51.433 52.037 0.130 0.000 0.783 127 A CB 1.327 20.385 19.000 0.096 0.000 1.236 127 A HN 0.856 nan 8.150 nan 0.000 0.457 128 I N 2.314 122.974 120.570 0.151 0.000 2.406 128 I HA 0.390 4.559 4.170 -0.001 0.000 0.290 128 I C -0.853 175.332 176.117 0.114 0.000 0.999 128 I CA -0.212 61.174 61.300 0.142 0.000 1.124 128 I CB 1.603 39.719 38.000 0.194 0.000 1.289 128 I HN 0.477 nan 8.210 nan 0.000 0.441 129 I N 7.244 127.873 120.570 0.098 0.000 2.382 129 I HA 0.423 4.592 4.170 -0.001 0.000 0.286 129 I C -0.414 175.750 176.117 0.077 0.000 1.002 129 I CA -0.481 60.856 61.300 0.062 0.000 1.135 129 I CB 1.694 39.716 38.000 0.036 0.000 1.288 129 I HN 0.382 nan 8.210 nan 0.000 0.448 130 I N 6.101 126.687 120.570 0.025 0.000 2.359 130 I HA 0.393 4.562 4.170 -0.001 0.000 0.294 130 I C 0.366 176.474 176.117 -0.014 0.000 0.987 130 I CA -0.079 61.243 61.300 0.035 0.000 1.225 130 I CB 1.767 39.778 38.000 0.017 0.000 1.366 130 I HN 0.605 nan 8.210 nan 0.000 0.466 131 T N 2.365 117.001 114.554 0.137 0.000 2.865 131 T HA 0.565 4.914 4.350 -0.001 0.000 0.294 131 T C -0.821 174.076 174.700 0.328 0.000 1.119 131 T CA -1.154 61.090 62.100 0.240 0.000 1.007 131 T CB 1.989 71.015 68.868 0.262 0.000 1.225 131 T HN 0.591 nan 8.240 nan 0.000 0.515 132 K N 0.367 120.938 120.400 0.285 0.000 2.138 132 K HA 0.691 5.010 4.320 -0.001 0.000 0.263 132 K C 0.501 177.223 176.600 0.203 0.000 0.965 132 K CA -0.975 55.322 56.287 0.017 0.000 0.868 132 K CB 1.282 33.279 32.500 -0.838 0.000 1.083 132 K HN 0.838 nan 8.250 nan 0.000 0.443 133 G N 1.746 110.707 108.800 0.268 0.000 2.544 133 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.242 133 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.242 133 G C -0.132 174.864 174.900 0.161 0.000 1.247 133 G CA -0.368 44.880 45.100 0.247 0.000 0.840 133 G HN 0.781 nan 8.290 nan 0.000 0.578 137 P HA 0.555 nan 4.420 nan 0.000 0.269 137 P C -0.877 176.474 177.300 0.085 0.000 1.209 137 P CA 0.075 63.190 63.100 0.025 0.000 0.776 137 P CB 1.582 33.300 31.700 0.030 0.000 0.876 138 A N 1.540 124.387 122.820 0.046 0.000 2.564 138 A HA 0.556 4.876 4.320 -0.001 0.000 0.291 138 A C -0.304 177.320 177.584 0.066 0.000 1.102 138 A CA -0.480 51.606 52.037 0.082 0.000 0.660 138 A CB 0.337 19.384 19.000 0.077 0.000 1.283 138 A HN 0.571 nan 8.150 nan 0.000 0.430 139 S N 1.400 117.149 115.700 0.083 0.000 2.558 139 S HA 0.146 4.615 4.470 -0.001 0.000 0.287 139 S C 0.148 174.807 174.600 0.098 0.000 1.321 139 S CA -0.189 58.058 58.200 0.079 0.000 1.048 139 S CB -0.196 63.057 63.200 0.089 0.000 0.844 139 S HN 0.615 nan 8.310 nan 0.000 0.512 140 N N 1.696 120.451 118.700 0.091 0.000 2.407 140 N HA 0.092 4.831 4.740 -0.001 0.000 0.250 140 N C 0.729 176.340 175.510 0.169 0.000 1.236 140 N CA 0.777 53.894 53.050 0.112 0.000 0.879 140 N CB 0.312 38.857 38.487 0.097 0.000 1.088 140 N HN 0.790 nan 8.380 nan 0.000 0.450 141 S N -1.532 114.299 115.700 0.219 0.000 2.981 141 S HA -0.201 4.268 4.470 -0.001 0.000 0.274 141 S C 0.188 175.011 174.600 0.373 0.000 1.297 141 S CA 1.129 59.539 58.200 0.350 0.000 1.266 141 S CB -1.658 61.769 63.200 0.379 0.000 1.542 141 S HN 0.850 nan 8.310 nan 0.000 0.674 142 S N 1.469 117.336 115.700 0.279 0.000 2.562 142 S HA 0.495 4.965 4.470 -0.001 0.000 0.281 142 S C 0.171 174.969 174.600 0.330 0.000 1.333 142 S CA -0.760 57.604 58.200 0.272 0.000 1.052 142 S CB 0.932 64.262 63.200 0.216 0.000 0.884 142 S HN 0.522 nan 8.310 nan 0.000 0.506 143 L N 3.265 124.667 121.223 0.298 0.000 2.506 143 L HA 0.328 4.667 4.340 -0.001 0.000 0.281 143 L C -0.450 176.598 176.870 0.295 0.000 1.228 143 L CA 0.387 55.376 54.840 0.247 0.000 0.850 143 L CB -0.369 41.802 42.059 0.186 0.000 1.110 143 L HN 0.771 nan 8.230 nan 0.000 0.496 144 Y N 2.396 122.799 120.300 0.171 0.000 2.576 144 Y HA 0.333 4.882 4.550 -0.002 0.000 0.346 144 Y C 0.316 176.344 175.900 0.213 0.000 1.018 144 Y CA -1.203 57.005 58.100 0.180 0.000 1.050 144 Y CB 0.120 38.688 38.460 0.180 0.000 1.280 144 Y HN 0.621 nan 8.280 nan 0.000 0.474 145 Y N 1.560 122.013 120.300 0.255 0.000 2.128 145 Y HA -0.170 4.379 4.550 -0.001 0.000 0.284 145 Y C 1.650 177.618 175.900 0.114 0.000 1.154 145 Y CA 2.603 60.798 58.100 0.159 0.000 1.149 145 Y CB -0.028 38.541 38.460 0.182 0.000 0.976 145 Y HN 0.855 nan 8.280 nan 0.000 0.505 146 E N -0.055 120.245 120.200 0.168 0.000 2.150 146 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 146 E C 2.237 178.741 176.600 -0.161 0.000 0.985 146 E CA 1.305 57.680 56.400 -0.042 0.000 0.814 146 E CB -0.311 29.501 29.700 0.186 0.000 0.752 146 E HN 0.715 nan 8.360 nan 0.000 0.466 147 Q N 0.443 120.011 119.800 -0.386 0.000 2.079 147 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 147 Q C 2.094 177.921 176.000 -0.289 0.000 0.974 147 Q CA 1.451 56.958 55.803 -0.493 0.000 0.840 147 Q CB -0.173 27.907 28.738 -1.096 0.000 0.898 147 Q HN 0.266 nan 8.270 nan 0.000 0.430 148 A N 0.887 123.560 122.820 -0.245 0.000 1.902 148 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 148 A C 2.040 179.532 177.584 -0.154 0.000 1.181 148 A CA 1.669 53.617 52.037 -0.149 0.000 0.623 148 A CB -0.768 18.200 19.000 -0.054 0.000 0.818 148 A HN 0.638 nan 8.150 nan 0.000 0.443 149 Q N -0.340 119.328 119.800 -0.219 0.000 2.050 149 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 149 Q C 1.786 177.749 176.000 -0.061 0.000 0.980 149 Q CA 1.829 57.540 55.803 -0.154 0.000 0.840 149 Q CB -0.154 28.361 28.738 -0.370 0.000 0.898 149 Q HN 0.653 nan 8.270 nan 0.000 0.424 150 N N 0.200 118.841 118.700 -0.099 0.000 2.120 150 N HA -0.162 4.577 4.740 -0.001 0.000 0.188 150 N C 1.692 177.179 175.510 -0.037 0.000 1.024 150 N CA 1.371 54.389 53.050 -0.053 0.000 0.852 150 N CB -0.175 38.273 38.487 -0.065 0.000 1.003 150 N HN 0.390 nan 8.380 nan 0.000 0.424 151 Q N 0.304 120.059 119.800 -0.075 0.000 2.046 151 Q HA 0.023 4.362 4.340 -0.001 0.000 0.200 151 Q C 2.183 178.144 176.000 -0.066 0.000 0.975 151 Q CA 0.824 56.587 55.803 -0.067 0.000 0.836 151 Q CB -0.126 28.557 28.738 -0.092 0.000 0.896 151 Q HN 0.350 nan 8.270 nan 0.000 0.428 152 L N 0.608 121.746 121.223 -0.141 0.000 2.141 152 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 152 L C 1.875 178.733 176.870 -0.020 0.000 1.094 152 L CA 0.905 55.595 54.840 -0.249 0.000 0.763 152 L CB -0.488 41.102 42.059 -0.783 0.000 0.908 152 L HN 0.320 nan 8.230 nan 0.000 0.437 153 N N -0.828 117.944 118.700 0.120 0.000 2.120 153 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 153 N C 2.059 177.653 175.510 0.140 0.000 1.024 153 N CA 1.326 54.505 53.050 0.213 0.000 0.852 153 N CB -0.018 38.548 38.487 0.132 0.000 1.003 153 N HN 0.148 nan 8.380 nan 0.000 0.424 154 S N 0.572 116.341 115.700 0.114 0.000 2.368 154 S HA -0.019 4.450 4.470 -0.001 0.000 0.224 154 S C 1.854 176.596 174.600 0.237 0.000 1.029 154 S CA 0.656 58.956 58.200 0.167 0.000 0.988 154 S CB -0.108 63.171 63.200 0.131 0.000 0.838 154 S HN 0.096 nan 8.310 nan 0.000 0.462 155 L N 1.734 123.068 121.223 0.186 0.000 2.079 155 L HA 0.023 4.362 4.340 -0.001 0.000 0.210 155 L C 2.734 179.721 176.870 0.195 0.000 1.081 155 L CA 1.796 56.779 54.840 0.238 0.000 0.752 155 L CB -1.057 41.199 42.059 0.328 0.000 0.896 155 L HN 0.395 nan 8.230 nan 0.000 0.433 156 A N -1.059 121.843 122.820 0.137 0.000 1.930 156 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 156 A C 2.337 179.913 177.584 -0.015 0.000 1.175 156 A CA 1.458 53.485 52.037 -0.015 0.000 0.627 156 A CB -0.535 18.518 19.000 0.087 0.000 0.815 156 A HN 0.493 nan 8.150 nan 0.000 0.443 157 E N -1.412 118.795 120.200 0.012 0.000 2.153 157 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 157 E C 0.700 177.164 176.600 -0.226 0.000 0.988 157 E CA 1.139 57.463 56.400 -0.126 0.000 0.811 157 E CB -0.165 29.431 29.700 -0.174 0.000 0.746 157 E HN 0.759 nan 8.360 nan 0.000 0.466 158 Y N 0.500 120.796 120.300 -0.007 0.000 2.524 158 Y HA 0.216 4.765 4.550 -0.001 0.000 0.266 158 Y C 0.383 176.273 175.900 -0.017 0.000 1.180 158 Y CA 0.084 58.180 58.100 -0.006 0.000 1.244 158 Y CB -0.109 38.354 38.460 0.005 0.000 1.125 158 Y HN 0.055 nan 8.280 nan 0.000 0.524 159 N N 0.183 118.911 118.700 0.047 0.000 2.714 159 N HA -0.221 4.518 4.740 -0.001 0.000 0.252 159 N C 0.453 175.973 175.510 0.017 0.000 1.014 159 N CA 0.157 53.196 53.050 -0.018 0.000 0.735 159 N CB -0.573 37.907 38.487 -0.011 0.000 0.924 159 N HN 0.173 nan 8.380 nan 0.000 0.540 160 V N -0.191 119.762 119.914 0.065 0.000 2.488 160 V HA 0.014 4.133 4.120 -0.001 0.000 0.246 160 V C 0.758 176.957 176.094 0.175 0.000 1.046 160 V CA 1.933 64.310 62.300 0.129 0.000 1.053 160 V CB -0.493 31.439 31.823 0.183 0.000 0.679 160 V HN 0.466 nan 8.190 nan 0.000 0.458 161 F N -1.471 118.483 119.950 0.007 0.000 2.593 161 F HA 0.710 5.237 4.527 -0.001 0.000 0.320 161 F C 0.152 175.966 175.800 0.024 0.000 1.060 161 F CA -1.289 56.712 58.000 0.001 0.000 0.940 161 F CB 1.112 40.091 39.000 -0.036 0.000 1.268 161 F HN -0.204 nan 8.300 nan 0.000 0.475 162 D N 0.707 121.190 120.400 0.137 0.000 2.454 162 D HA 0.060 4.700 4.640 -0.001 0.000 0.214 162 D C 0.315 176.680 176.300 0.108 0.000 1.088 162 D CA 0.348 54.382 54.000 0.057 0.000 0.855 162 D CB 1.023 41.898 40.800 0.125 0.000 1.025 162 D HN 0.334 nan 8.370 nan 0.000 0.502 163 V N 2.507 122.542 119.914 0.203 0.000 2.637 163 V HA 0.169 4.288 4.120 -0.001 0.000 0.296 163 V C -2.437 173.695 176.094 0.063 0.000 1.046 163 V CA -1.428 60.839 62.300 -0.055 0.000 1.066 163 V CB 1.350 33.143 31.823 -0.049 0.000 0.968 163 V HN -0.148 nan 8.190 nan 0.000 0.483 164 P HA 0.370 nan 4.420 nan 0.000 0.271 164 P C -0.880 176.486 177.300 0.111 0.000 1.220 164 P CA 0.346 63.481 63.100 0.059 0.000 0.768 164 P CB 0.326 32.039 31.700 0.023 0.000 0.848 165 I N 2.998 123.695 120.570 0.212 0.000 2.499 165 I HA 0.401 4.570 4.170 -0.001 0.000 0.288 165 I C 0.293 176.540 176.117 0.217 0.000 1.048 165 I CA -0.911 60.512 61.300 0.205 0.000 1.062 165 I CB 2.504 40.632 38.000 0.214 0.000 1.238 165 I HN 0.155 nan 8.210 nan 0.000 0.426 166 R N 6.040 126.606 120.500 0.111 0.000 2.229 166 R HA 0.537 4.876 4.340 -0.001 0.000 0.332 166 R C -1.492 174.874 176.300 0.110 0.000 0.989 166 R CA -0.626 55.493 56.100 0.033 0.000 0.842 166 R CB 1.126 31.336 30.300 -0.150 0.000 1.119 166 R HN 0.541 nan 8.270 nan 0.000 0.456 167 L N 5.742 127.086 121.223 0.201 0.000 2.275 167 L HA 0.417 4.756 4.340 -0.001 0.000 0.288 167 L C -1.303 175.735 176.870 0.280 0.000 1.046 167 L CA -0.306 54.699 54.840 0.275 0.000 0.805 167 L CB 1.729 44.031 42.059 0.404 0.000 1.193 167 L HN 0.432 nan 8.230 nan 0.000 0.426 168 V N 4.468 124.516 119.914 0.223 0.000 2.495 168 V HA 0.749 4.868 4.120 -0.001 0.000 0.298 168 V C 0.475 176.536 176.094 -0.056 0.000 1.031 168 V CA -0.420 61.946 62.300 0.111 0.000 0.871 168 V CB 1.463 33.393 31.823 0.179 0.000 0.988 168 V HN 0.906 nan 8.190 nan 0.000 0.432 169 G N 4.276 112.738 108.800 -0.563 0.000 2.422 169 G HA2 0.649 4.608 3.960 -0.001 0.000 0.317 169 G HA3 0.649 4.608 3.960 -0.001 0.000 0.317 169 G C -0.844 173.884 174.900 -0.287 0.000 1.210 169 G CA -0.623 44.004 45.100 -0.789 0.000 0.930 169 G HN 0.622 nan 8.290 nan 0.000 0.468 170 L N 3.236 124.448 121.223 -0.018 0.000 2.319 170 L HA 0.550 4.889 4.340 -0.001 0.000 0.280 170 L C 0.428 177.429 176.870 0.217 0.000 1.099 170 L CA -0.314 54.584 54.840 0.098 0.000 0.828 170 L CB 0.646 42.805 42.059 0.167 0.000 1.150 170 L HN 0.533 nan 8.230 nan 0.000 0.442 171 I N -0.781 119.901 120.570 0.185 0.000 3.354 171 I HA 0.704 4.873 4.170 -0.001 0.000 0.316 171 I C -1.089 175.149 176.117 0.202 0.000 1.182 171 I CA -0.934 60.493 61.300 0.212 0.000 0.942 171 I CB 2.604 40.616 38.000 0.021 0.000 1.299 171 I HN 0.352 nan 8.210 nan 0.000 0.473 172 E N 0.787 121.036 120.200 0.082 0.000 2.408 172 E HA 0.361 4.710 4.350 -0.001 0.000 0.275 172 E C -1.787 174.743 176.600 -0.116 0.000 0.935 172 E CA -0.718 55.694 56.400 0.020 0.000 0.775 172 E CB 2.140 31.890 29.700 0.083 0.000 1.277 172 E HN 0.536 nan 8.360 nan 0.000 0.455 173 D N 0.630 121.004 120.400 -0.044 0.000 2.372 173 D HA 0.229 4.868 4.640 -0.001 0.000 0.243 173 D C -0.176 176.100 176.300 -0.040 0.000 1.121 173 D CA 0.262 54.262 54.000 0.001 0.000 0.898 173 D CB 0.365 41.196 40.800 0.052 0.000 1.202 173 D HN 0.124 nan 8.370 nan 0.000 0.428 174 F N 0.949 120.897 119.950 -0.003 0.000 2.380 174 F HA 0.067 4.593 4.527 -0.001 0.000 0.325 174 F C 1.517 177.323 175.800 0.011 0.000 1.136 174 F CA -0.212 57.785 58.000 -0.006 0.000 1.171 174 F CB 0.506 39.495 39.000 -0.019 0.000 1.230 174 F HN 0.224 nan 8.300 nan 0.000 0.554 175 E N -0.484 119.857 120.200 0.235 0.000 2.722 175 E HA -0.210 4.139 4.350 -0.001 0.000 0.265 175 E C -0.664 176.003 176.600 0.111 0.000 1.081 175 E CA 0.870 57.361 56.400 0.150 0.000 0.781 175 E CB -2.315 27.462 29.700 0.128 0.000 1.372 175 E HN 0.565 nan 8.360 nan 0.000 0.423 176 T N 0.950 115.561 114.554 0.095 0.000 2.881 176 T HA 0.304 4.654 4.350 -0.001 0.000 0.290 176 T C -0.356 174.384 174.700 0.068 0.000 1.000 176 T CA -0.878 61.267 62.100 0.075 0.000 0.978 176 T CB 1.806 70.710 68.868 0.060 0.000 0.997 176 T HN -0.167 nan 8.240 nan 0.000 0.443 177 D N 2.968 123.420 120.400 0.088 0.000 2.425 177 D HA 0.365 5.004 4.640 -0.001 0.000 0.247 177 D C 0.369 176.691 176.300 0.036 0.000 1.147 177 D CA 0.181 54.239 54.000 0.097 0.000 0.879 177 D CB 0.350 41.249 40.800 0.164 0.000 1.179 177 D HN 0.567 nan 8.370 nan 0.000 0.456 178 I N -2.033 118.531 120.570 -0.010 0.000 3.074 178 I HA 0.459 4.628 4.170 -0.001 0.000 0.310 178 I C -0.679 175.393 176.117 -0.075 0.000 1.153 178 I CA -1.170 60.107 61.300 -0.038 0.000 0.993 178 I CB 2.247 40.219 38.000 -0.047 0.000 1.237 178 I HN -0.131 nan 8.210 nan 0.000 0.443 179 D N 3.764 124.113 120.400 -0.086 0.000 2.351 179 D HA 0.549 5.189 4.640 -0.001 0.000 0.251 179 D C -0.441 175.750 176.300 -0.182 0.000 1.137 179 D CA 0.523 54.452 54.000 -0.118 0.000 0.879 179 D CB 1.860 42.595 40.800 -0.109 0.000 1.181 179 D HN 0.396 nan 8.370 nan 0.000 0.448 180 I N 1.209 121.657 120.570 -0.204 0.000 2.686 180 I HA 0.231 4.400 4.170 -0.001 0.000 0.295 180 I C -0.551 175.392 176.117 -0.290 0.000 1.114 180 I CA -1.085 60.054 61.300 -0.267 0.000 1.038 180 I CB 2.578 40.438 38.000 -0.234 0.000 1.238 180 I HN -0.076 nan 8.210 nan 0.000 0.420 181 V N 3.775 123.444 119.914 -0.408 0.000 2.384 181 V HA 0.349 4.468 4.120 -0.001 0.000 0.287 181 V C -0.100 175.837 176.094 -0.262 0.000 1.020 181 V CA -0.366 61.718 62.300 -0.359 0.000 0.850 181 V CB 1.631 33.120 31.823 -0.556 0.000 0.987 181 V HN 0.742 nan 8.190 nan 0.000 0.436 182 S N 3.830 119.421 115.700 -0.181 0.000 2.456 182 S HA 0.699 5.169 4.470 -0.001 0.000 0.316 182 S C -0.252 174.261 174.600 -0.144 0.000 1.089 182 S CA -0.321 57.791 58.200 -0.146 0.000 1.101 182 S CB 0.981 64.104 63.200 -0.127 0.000 0.995 182 S HN 0.807 nan 8.310 nan 0.000 0.468 183 T N 3.741 118.200 114.554 -0.159 0.000 2.863 183 T HA 0.529 4.878 4.350 -0.001 0.000 0.285 183 T C -0.743 173.770 174.700 -0.313 0.000 1.009 183 T CA -0.557 61.370 62.100 -0.288 0.000 0.989 183 T CB 1.760 70.349 68.868 -0.465 0.000 1.004 183 T HN 0.506 nan 8.240 nan 0.000 0.455 184 T N 2.735 117.085 114.554 -0.339 0.000 2.779 184 T HA 0.558 4.907 4.350 -0.001 0.000 0.280 184 T C -0.902 173.599 174.700 -0.331 0.000 0.987 184 T CA -0.408 61.561 62.100 -0.218 0.000 0.966 184 T CB 0.378 69.179 68.868 -0.110 0.000 0.933 184 T HN 0.378 nan 8.240 nan 0.000 0.442 185 Y N 0.507 120.798 120.300 -0.014 0.000 2.480 185 Y HA 0.537 5.086 4.550 -0.000 0.000 0.323 185 Y C 1.603 177.502 175.900 -0.001 0.000 1.267 185 Y CA -1.036 57.061 58.100 -0.005 0.000 1.336 185 Y CB 0.594 39.052 38.460 -0.003 0.000 1.361 185 Y HN 0.697 nan 8.280 nan 0.000 0.518 186 A N -0.399 122.532 122.820 0.184 0.000 2.015 186 A HA -0.027 4.292 4.320 -0.001 0.000 0.219 186 A C 0.064 177.700 177.584 0.086 0.000 1.163 186 A CA 1.323 53.420 52.037 0.100 0.000 0.646 186 A CB -0.405 18.647 19.000 0.086 0.000 0.806 186 A HN 0.709 nan 8.150 nan 0.000 0.448 187 D N -2.053 118.409 120.400 0.104 0.000 2.601 187 D HA 0.290 4.929 4.640 -0.001 0.000 0.230 187 D C -0.096 176.237 176.300 0.054 0.000 1.106 187 D CA -0.559 53.483 54.000 0.070 0.000 0.873 187 D CB 1.414 42.258 40.800 0.075 0.000 1.515 187 D HN -0.008 nan 8.370 nan 0.000 0.468 188 K N 0.155 120.567 120.400 0.020 0.000 2.365 188 K HA 0.009 4.328 4.320 -0.001 0.000 0.199 188 K C 0.376 176.924 176.600 -0.088 0.000 1.045 188 K CA 0.826 57.106 56.287 -0.011 0.000 0.962 188 K CB 0.369 32.861 32.500 -0.014 0.000 0.759 188 K HN 0.114 nan 8.250 nan 0.000 0.469 189 R N -0.833 119.578 120.500 -0.148 0.000 2.673 189 R HA 0.194 4.533 4.340 -0.001 0.000 0.281 189 R C -0.674 175.428 176.300 -0.329 0.000 0.991 189 R CA -0.727 55.110 56.100 -0.438 0.000 0.896 189 R CB 1.191 31.020 30.300 -0.786 0.000 1.201 189 R HN -0.028 nan 8.270 nan 0.000 0.457 190 Y N -2.015 118.253 120.300 -0.053 0.000 3.694 190 Y HA -0.385 4.164 4.550 -0.002 0.000 0.400 190 Y C 0.818 176.648 175.900 -0.117 0.000 1.200 190 Y CA 1.128 59.184 58.100 -0.074 0.000 2.245 190 Y CB -1.738 36.702 38.460 -0.034 0.000 0.883 190 Y HN 0.572 nan 8.280 nan 0.000 0.478 191 S N 1.442 117.159 115.700 0.028 0.000 2.558 191 S HA 0.222 4.692 4.470 -0.001 0.000 0.288 191 S C 1.116 175.612 174.600 -0.174 0.000 1.318 191 S CA 0.106 58.305 58.200 -0.002 0.000 1.056 191 S CB 0.544 63.790 63.200 0.077 0.000 0.853 191 S HN 0.354 nan 8.310 nan 0.000 0.505 192 R N 2.239 122.702 120.500 -0.061 0.000 2.472 192 R HA 0.125 4.464 4.340 -0.001 0.000 0.279 192 R C -0.189 176.228 176.300 0.196 0.000 0.953 192 R CA -0.084 55.976 56.100 -0.067 0.000 1.088 192 R CB 0.462 30.742 30.300 -0.034 0.000 1.197 192 R HN 0.456 nan 8.270 nan 0.000 0.536 193 T N 2.288 116.979 114.554 0.228 0.000 2.729 193 T HA 0.322 4.671 4.350 -0.001 0.000 0.296 193 T C 0.461 175.312 174.700 0.252 0.000 0.928 193 T CA -0.217 62.002 62.100 0.198 0.000 1.045 193 T CB 0.917 69.856 68.868 0.118 0.000 0.902 193 T HN 0.046 nan 8.240 nan 0.000 0.500 194 I N 3.245 123.897 120.570 0.137 0.000 2.533 194 I HA 0.074 4.243 4.170 -0.001 0.000 0.284 194 I C 1.437 177.521 176.117 -0.054 0.000 1.109 194 I CA 0.063 61.328 61.300 -0.058 0.000 1.412 194 I CB 0.980 38.928 38.000 -0.086 0.000 1.396 194 I HN 0.664 nan 8.210 nan 0.000 0.543 195 T N 3.935 118.429 114.554 -0.100 0.000 3.042 195 T HA 0.083 4.432 4.350 -0.001 0.000 0.245 195 T C 0.346 174.998 174.700 -0.080 0.000 1.029 195 T CA 0.525 62.590 62.100 -0.059 0.000 1.120 195 T CB 0.176 69.023 68.868 -0.036 0.000 0.917 195 T HN 0.387 nan 8.240 nan 0.000 0.467 196 K N 1.134 121.457 120.400 -0.130 0.000 2.550 196 K HA 0.556 4.875 4.320 -0.001 0.000 0.252 196 K C -1.710 174.799 176.600 -0.152 0.000 0.943 196 K CA -0.718 55.502 56.287 -0.112 0.000 0.806 196 K CB 1.785 34.233 32.500 -0.088 0.000 1.289 196 K HN -0.009 nan 8.250 nan 0.000 0.435 197 R N 2.848 123.278 120.500 -0.118 0.000 2.574 197 R HA 0.470 4.809 4.340 -0.001 0.000 0.288 197 R C -1.416 174.831 176.300 -0.089 0.000 1.004 197 R CA -0.523 55.504 56.100 -0.122 0.000 0.895 197 R CB 1.217 31.453 30.300 -0.107 0.000 1.191 197 R HN 0.659 nan 8.270 nan 0.000 0.444 198 D N 2.604 122.946 120.400 -0.096 0.000 2.498 198 D HA 0.246 4.885 4.640 -0.001 0.000 0.247 198 D C -0.909 175.334 176.300 -0.095 0.000 1.070 198 D CA -0.345 53.606 54.000 -0.081 0.000 0.842 198 D CB 2.400 43.156 40.800 -0.074 0.000 1.361 198 D HN 0.374 nan 8.370 nan 0.000 0.484 199 T N 1.173 115.680 114.554 -0.080 0.000 2.743 199 T HA 0.538 4.887 4.350 -0.001 0.000 0.292 199 T C 0.355 175.010 174.700 -0.076 0.000 0.972 199 T CA -0.484 61.560 62.100 -0.093 0.000 0.967 199 T CB 0.744 69.570 68.868 -0.070 0.000 0.926 199 T HN 0.296 nan 8.240 nan 0.000 0.459 200 V N 0.854 120.712 119.914 -0.094 0.000 3.165 200 V HA 0.766 4.886 4.120 -0.001 0.000 0.309 200 V C -1.172 174.872 176.094 -0.083 0.000 1.267 200 V CA -1.327 60.932 62.300 -0.068 0.000 1.067 200 V CB 2.062 33.840 31.823 -0.075 0.000 1.082 200 V HN 0.404 nan 8.190 nan 0.000 0.451 201 K N 0.303 120.677 120.400 -0.044 0.000 2.118 201 K HA 0.897 5.217 4.320 -0.001 0.000 0.254 201 K C 0.044 176.447 176.600 -0.328 0.000 0.961 201 K CA 0.271 56.524 56.287 -0.058 0.000 0.876 201 K CB 1.615 34.202 32.500 0.145 0.000 1.077 201 K HN 1.375 nan 8.250 nan 0.000 0.440 202 G N 0.310 108.848 108.800 -0.437 0.000 2.561 202 G HA2 0.536 4.496 3.960 -0.001 0.000 0.310 202 G HA3 0.536 4.496 3.960 -0.001 0.000 0.310 202 G C -1.650 173.015 174.900 -0.391 0.000 1.292 202 G CA -0.735 43.919 45.100 -0.743 0.000 0.811 202 G HN 0.532 nan 8.290 nan 0.000 0.482 203 K N -1.870 118.367 120.400 -0.272 0.000 2.607 203 K HA 0.666 4.985 4.320 -0.001 0.000 0.287 203 K C -1.865 174.715 176.600 -0.032 0.000 0.996 203 K CA -0.935 55.305 56.287 -0.078 0.000 0.876 203 K CB 1.905 34.422 32.500 0.029 0.000 1.496 203 K HN 0.467 nan 8.250 nan 0.000 0.415 204 V N 2.520 122.438 119.914 0.007 0.000 2.328 204 V HA 0.348 4.467 4.120 -0.001 0.000 0.278 204 V C -0.060 176.125 176.094 0.151 0.000 1.021 204 V CA -0.728 61.587 62.300 0.026 0.000 0.838 204 V CB 0.846 32.590 31.823 -0.133 0.000 0.999 204 V HN 0.585 nan 8.190 nan 0.000 0.447 205 I N 3.941 124.602 120.570 0.152 0.000 2.441 205 I HA 0.280 4.449 4.170 -0.001 0.000 0.287 205 I C -0.017 176.229 176.117 0.216 0.000 1.049 205 I CA 0.029 61.428 61.300 0.166 0.000 1.381 205 I CB 1.027 39.085 38.000 0.097 0.000 1.409 205 I HN 0.522 nan 8.210 nan 0.000 0.523 206 D N 4.075 124.564 120.400 0.148 0.000 2.256 206 D HA 0.211 4.850 4.640 -0.001 0.000 0.240 206 D C 0.646 176.897 176.300 -0.080 0.000 1.062 206 D CA -0.364 53.598 54.000 -0.063 0.000 0.832 206 D CB 1.575 42.135 40.800 -0.400 0.000 1.135 206 D HN 0.632 nan 8.370 nan 0.000 0.484 207 T N -0.131 114.375 114.554 -0.080 0.000 3.054 207 T HA 0.194 4.543 4.350 -0.001 0.000 0.255 207 T C 0.721 175.369 174.700 -0.087 0.000 1.035 207 T CA -0.531 61.533 62.100 -0.060 0.000 0.941 207 T CB -0.040 68.812 68.868 -0.026 0.000 1.026 207 T HN 0.155 nan 8.240 nan 0.000 0.533 208 N N 2.117 120.728 118.700 -0.148 0.000 2.415 208 N HA 0.230 4.969 4.740 -0.001 0.000 0.248 208 N C 0.093 175.528 175.510 -0.125 0.000 1.271 208 N CA 0.242 53.206 53.050 -0.144 0.000 0.913 208 N CB 1.105 39.465 38.487 -0.212 0.000 1.129 208 N HN 0.194 nan 8.380 nan 0.000 0.444 216 K N 2.297 122.728 120.400 0.052 0.000 2.156 216 K HA 0.521 4.840 4.320 -0.001 0.000 0.250 216 K C 0.151 176.808 176.600 0.095 0.000 0.955 216 K CA -0.925 55.409 56.287 0.079 0.000 0.855 216 K CB 1.829 34.340 32.500 0.017 0.000 1.101 216 K HN 0.271 nan 8.250 nan 0.000 0.434 217 R N 0.248 120.759 120.500 0.018 0.000 2.679 217 R HA 0.127 4.466 4.340 -0.001 0.000 0.269 217 R C 0.714 177.041 176.300 0.045 0.000 1.076 217 R CA -0.233 55.827 56.100 -0.068 0.000 1.160 217 R CB 0.415 30.571 30.300 -0.240 0.000 1.054 217 R HN 0.773 nan 8.270 nan 0.000 0.507 218 G N 0.100 108.968 108.800 0.113 0.000 2.563 218 G HA2 0.228 4.187 3.960 -0.001 0.000 0.283 218 G HA3 0.228 4.187 3.960 -0.001 0.000 0.283 218 G C -0.757 174.191 174.900 0.081 0.000 1.309 218 G CA -0.318 44.893 45.100 0.185 0.000 1.022 218 G HN 0.418 nan 8.290 nan 0.000 0.501 219 T N 0.429 115.035 114.554 0.087 0.000 2.812 219 T HA 0.447 4.796 4.350 -0.001 0.000 0.282 219 T C -0.010 174.721 174.700 0.052 0.000 0.990 219 T CA -0.084 62.049 62.100 0.055 0.000 0.960 219 T CB 1.189 70.084 68.868 0.045 0.000 0.948 219 T HN 0.315 nan 8.240 nan 0.000 0.438 220 I N 3.711 124.304 120.570 0.039 0.000 2.365 220 I HA 0.515 4.684 4.170 -0.001 0.000 0.291 220 I C 0.203 176.306 176.117 -0.024 0.000 1.004 220 I CA -0.804 60.504 61.300 0.013 0.000 1.311 220 I CB 1.087 39.097 38.000 0.015 0.000 1.401 220 I HN 0.366 nan 8.210 nan 0.000 0.491 221 V N 1.898 121.771 119.914 -0.067 0.000 2.914 221 V HA 0.846 4.965 4.120 -0.001 0.000 0.314 221 V C -0.197 175.750 176.094 -0.244 0.000 1.084 221 V CA -0.456 61.786 62.300 -0.096 0.000 0.963 221 V CB 1.696 33.502 31.823 -0.029 0.000 1.025 221 V HN 0.811 nan 8.190 nan 0.000 0.432 222 T N 0.419 114.839 114.554 -0.224 0.000 2.916 222 T HA 0.823 5.172 4.350 -0.001 0.000 0.292 222 T C -1.042 173.540 174.700 -0.196 0.000 1.055 222 T CA -0.515 61.386 62.100 -0.331 0.000 1.009 222 T CB 1.837 70.593 68.868 -0.188 0.000 1.118 222 T HN 0.663 nan 8.240 nan 0.000 0.497 223 Y N 0.000 120.284 120.300 -0.026 0.000 2.660 223 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 223 Y CA 0.000 58.087 58.100 -0.021 0.000 1.940 223 Y CB 0.000 38.449 38.460 -0.019 0.000 1.050 223 Y HN 0.000 nan 8.280 nan 0.000 0.758