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 1s9c_1_K DATA FIRST_RESID 11 DATA SEQUENCE IGQKLPPFSY AYTELEAIMY ALGVGASIKD PKDLKFIYEG SSDFSCLPTF DATA SEQUENCE GVIIGQKSXX XXXXXXXXXX XXXXAKVLHG EQYLELYKPL PRAGKLKCEA DATA SEQUENCE VVADVLDKGS GVVIIMDVYS YSXXELICHN QFSLFLVGSX XXXXKRTSDK DATA SEQUENCE VKVAVAIPNR PPDAVLTDTT SLNQAALYRL SGDWNPLHID PNFASLAGFD DATA SEQUENCE KPILHGLCTF GFSARRVLQQ FADNDVSRFK AVKARFAKPV YPGQTLQTEM DATA SEQUENCE WKEGNRIHFQ TKVQETGDIV ISNAYVDLA 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.124 176.117 0.012 0.000 1.063 11 I CA 0.000 61.303 61.300 0.006 0.000 1.566 11 I CB 0.000 38.002 38.000 0.003 0.000 1.214 12 G N 0.516 109.326 108.800 0.017 0.000 2.506 12 G HA2 0.759 4.719 3.960 0.000 0.000 0.292 12 G HA3 0.759 4.719 3.960 0.000 0.000 0.292 12 G C -1.557 173.359 174.900 0.027 0.000 1.425 12 G CA -0.045 45.070 45.100 0.025 0.000 0.788 12 G HN 0.009 nan 8.290 nan 0.000 0.490 13 Q N -1.174 118.647 119.800 0.035 0.000 2.725 13 Q HA 0.463 4.803 4.340 0.000 0.000 0.340 13 Q C -1.679 174.350 176.000 0.048 0.000 0.715 13 Q CA -0.847 54.978 55.803 0.036 0.000 0.951 13 Q CB 1.552 30.310 28.738 0.033 0.000 1.256 13 Q HN 0.428 nan 8.270 nan 0.000 0.495 14 K N 1.118 121.550 120.400 0.052 0.000 2.560 14 K HA 0.336 4.656 4.320 0.000 0.000 0.276 14 K C -1.705 174.934 176.600 0.066 0.000 1.025 14 K CA -0.098 56.229 56.287 0.066 0.000 0.974 14 K CB 1.051 33.585 32.500 0.056 0.000 1.347 14 K HN 0.387 nan 8.250 nan 0.000 0.447 15 L N 2.629 123.903 121.223 0.086 0.000 2.431 15 L HA 0.553 4.893 4.340 0.000 0.000 0.260 15 L C -1.957 174.978 176.870 0.109 0.000 1.098 15 L CA -2.211 52.681 54.840 0.086 0.000 0.800 15 L CB 0.341 42.451 42.059 0.084 0.000 1.210 15 L HN 0.350 nan 8.230 nan 0.000 0.465 16 P HA 0.104 nan 4.420 nan 0.000 0.267 16 P C -2.418 175.004 177.300 0.203 0.000 1.205 16 P CA -0.666 62.505 63.100 0.119 0.000 0.765 16 P CB -0.185 31.570 31.700 0.091 0.000 0.828 17 P HA 0.210 nan 4.420 nan 0.000 0.275 17 P C -1.031 176.426 177.300 0.262 0.000 1.228 17 P CA 0.016 63.220 63.100 0.172 0.000 0.786 17 P CB 0.484 32.227 31.700 0.072 0.000 0.927 18 F N -1.318 118.679 119.950 0.078 0.000 2.664 18 F HA 0.733 5.260 4.527 0.000 0.000 0.317 18 F C -0.879 174.987 175.800 0.109 0.000 1.108 18 F CA -1.226 56.823 58.000 0.081 0.000 0.957 18 F CB 1.014 40.059 39.000 0.076 0.000 1.365 18 F HN 0.395 nan 8.300 nan 0.000 0.475 19 S N 0.250 116.066 115.700 0.193 0.000 2.599 19 S HA 0.743 5.213 4.470 0.000 0.000 0.294 19 S C -2.006 172.775 174.600 0.302 0.000 1.094 19 S CA -0.649 57.609 58.200 0.097 0.000 0.931 19 S CB 2.058 65.304 63.200 0.077 0.000 1.093 19 S HN 0.989 nan 8.310 nan 0.000 0.488 20 Y N 0.656 121.027 120.300 0.119 0.000 2.406 20 Y HA 0.682 5.232 4.550 0.000 0.000 0.340 20 Y C -0.680 175.331 175.900 0.185 0.000 0.975 20 Y CA -0.518 57.699 58.100 0.195 0.000 1.056 20 Y CB 1.625 40.215 38.460 0.216 0.000 1.210 20 Y HN 1.186 nan 8.280 nan 0.000 0.448 21 A N 5.762 128.347 122.820 -0.392 0.000 2.386 21 A HA 0.826 5.146 4.320 0.000 0.000 0.311 21 A C -2.051 175.340 177.584 -0.321 0.000 1.068 21 A CA -0.520 51.361 52.037 -0.261 0.000 0.743 21 A CB 0.981 19.889 19.000 -0.154 0.000 1.258 21 A HN 0.919 nan 8.150 nan 0.000 0.429 22 Y N -1.018 119.199 120.300 -0.140 0.000 2.670 22 Y HA 0.837 5.387 4.550 0.000 0.000 0.334 22 Y C -0.109 175.812 175.900 0.034 0.000 1.185 22 Y CA -0.392 57.694 58.100 -0.024 0.000 1.053 22 Y CB 0.871 39.470 38.460 0.231 0.000 1.298 22 Y HN 0.937 nan 8.280 nan 0.000 0.459 23 T N -2.635 112.068 114.554 0.249 0.000 2.773 23 T HA 0.380 4.730 4.350 0.000 0.000 0.278 23 T C 0.188 175.020 174.700 0.220 0.000 1.011 23 T CA -0.483 61.695 62.100 0.129 0.000 1.014 23 T CB 1.652 70.544 68.868 0.040 0.000 1.293 23 T HN 0.643 nan 8.240 nan 0.000 0.554 24 E N -0.107 120.150 120.200 0.095 0.000 2.160 24 E HA -0.033 4.317 4.350 0.000 0.000 0.195 24 E C 1.790 178.446 176.600 0.094 0.000 0.991 24 E CA 0.942 57.389 56.400 0.077 0.000 0.810 24 E CB -0.501 29.029 29.700 -0.284 0.000 0.742 24 E HN 0.520 nan 8.360 nan 0.000 0.466 25 L N 1.291 122.553 121.223 0.064 0.000 1.956 25 L HA -0.250 4.090 4.340 0.000 0.000 0.216 25 L C 1.734 178.664 176.870 0.100 0.000 1.073 25 L CA 2.028 56.912 54.840 0.074 0.000 0.762 25 L CB -0.552 41.547 42.059 0.067 0.000 0.889 25 L HN -0.061 nan 8.230 nan 0.000 0.433 26 E N 0.225 120.506 120.200 0.136 0.000 2.171 26 E HA -0.206 4.144 4.350 0.000 0.000 0.197 26 E C 2.135 178.750 176.600 0.025 0.000 0.997 26 E CA 1.521 58.024 56.400 0.172 0.000 0.810 26 E CB -0.718 29.183 29.700 0.334 0.000 0.738 26 E HN 0.679 nan 8.360 nan 0.000 0.467 27 A N 0.595 123.312 122.820 -0.173 0.000 1.855 27 A HA -0.146 4.174 4.320 0.000 0.000 0.215 27 A C 2.285 179.825 177.584 -0.072 0.000 1.191 27 A CA 1.368 53.125 52.037 -0.466 0.000 0.613 27 A CB -0.698 18.121 19.000 -0.300 0.000 0.829 27 A HN 0.209 nan 8.150 nan 0.000 0.442 28 I N -0.961 119.668 120.570 0.098 0.000 2.208 28 I HA -0.315 3.855 4.170 0.000 0.000 0.245 28 I C 2.747 178.915 176.117 0.085 0.000 1.097 28 I CA 1.845 63.230 61.300 0.142 0.000 1.363 28 I CB -0.303 37.805 38.000 0.181 0.000 1.051 28 I HN 0.414 nan 8.210 nan 0.000 0.413 29 M N -0.356 119.294 119.600 0.084 0.000 2.108 29 M HA -0.290 4.190 4.480 0.000 0.000 0.261 29 M C 2.456 178.795 176.300 0.066 0.000 1.066 29 M CA 2.002 57.343 55.300 0.069 0.000 1.107 29 M CB -0.288 32.361 32.600 0.082 0.000 1.356 29 M HN 0.253 nan 8.290 nan 0.000 0.406 30 Y N 0.411 120.704 120.300 -0.012 0.000 2.145 30 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 30 Y C 2.223 178.110 175.900 -0.022 0.000 1.145 30 Y CA 1.799 59.906 58.100 0.011 0.000 1.148 30 Y CB -0.745 37.792 38.460 0.127 0.000 0.981 30 Y HN 0.259 nan 8.280 nan 0.000 0.507 31 A N 0.656 123.433 122.820 -0.071 0.000 1.892 31 A HA -0.215 4.105 4.320 0.000 0.000 0.218 31 A C 2.381 179.818 177.584 -0.246 0.000 1.188 31 A CA 2.110 54.020 52.037 -0.210 0.000 0.631 31 A CB -1.274 17.691 19.000 -0.059 0.000 0.822 31 A HN 0.581 nan 8.150 nan 0.000 0.447 32 L N -0.933 120.216 121.223 -0.122 0.000 1.994 32 L HA -0.144 4.196 4.340 0.000 0.000 0.208 32 L C 2.778 179.565 176.870 -0.139 0.000 1.071 32 L CA 1.266 56.046 54.840 -0.100 0.000 0.745 32 L CB -0.877 41.166 42.059 -0.026 0.000 0.892 32 L HN 0.512 nan 8.230 nan 0.000 0.431 33 G N -1.411 107.319 108.800 -0.117 0.000 2.535 33 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 33 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 33 G C 1.264 176.093 174.900 -0.119 0.000 1.122 33 G CA 0.426 45.499 45.100 -0.045 0.000 0.769 33 G HN 0.251 nan 8.290 nan 0.000 0.549 34 V N -0.520 119.137 119.914 -0.428 0.000 3.483 34 V HA 0.494 4.614 4.120 0.000 0.000 0.301 34 V C 1.664 176.914 176.094 -1.407 0.000 1.389 34 V CA 1.200 63.057 62.300 -0.738 0.000 1.101 34 V CB 0.229 31.515 31.823 -0.893 0.000 0.971 34 V HN 0.630 nan 8.190 nan 0.000 0.434 35 G N 0.258 108.444 108.800 -1.025 0.000 2.391 35 G HA2 -0.121 3.839 3.960 0.000 0.000 0.204 35 G HA3 -0.121 3.839 3.960 0.000 0.000 0.204 35 G C 0.587 175.235 174.900 -0.421 0.000 1.012 35 G CA -0.013 44.473 45.100 -1.023 0.000 0.651 35 G HN 1.205 nan 8.290 nan 0.000 0.494 36 A N 0.289 122.895 122.820 -0.357 0.000 2.587 36 A HA 0.548 4.868 4.320 0.000 0.000 0.235 36 A C 0.688 178.227 177.584 -0.075 0.000 1.044 36 A CA 1.856 53.799 52.037 -0.156 0.000 0.754 36 A CB 0.295 19.244 19.000 -0.084 0.000 0.968 36 A HN 1.883 nan 8.150 nan 0.000 0.509 37 S N 1.160 116.847 115.700 -0.022 0.000 2.548 37 S HA 0.456 4.926 4.470 0.000 0.000 0.276 37 S C 0.557 175.163 174.600 0.010 0.000 1.129 37 S CA -0.178 58.020 58.200 -0.004 0.000 0.931 37 S CB 0.891 64.089 63.200 -0.002 0.000 1.068 37 S HN 1.226 nan 8.310 nan 0.000 0.480 38 I N 2.382 122.957 120.570 0.008 0.000 3.334 38 I HA 0.199 4.369 4.170 0.000 0.000 0.282 38 I C 1.783 177.897 176.117 -0.004 0.000 1.313 38 I CA 0.543 61.844 61.300 0.003 0.000 1.396 38 I CB -0.192 37.803 38.000 -0.009 0.000 1.054 38 I HN 0.608 nan 8.210 nan 0.000 0.495 39 K N 1.545 121.944 120.400 -0.001 0.000 2.211 39 K HA -0.168 4.152 4.320 0.000 0.000 0.203 39 K C 0.413 177.011 176.600 -0.004 0.000 1.050 39 K CA 1.030 57.315 56.287 -0.003 0.000 0.945 39 K CB 0.068 32.568 32.500 0.000 0.000 0.732 39 K HN 0.405 nan 8.250 nan 0.000 0.451 40 D N 0.185 120.584 120.400 -0.001 0.000 2.392 40 D HA 0.149 4.789 4.640 0.000 0.000 0.228 40 D C -2.075 174.223 176.300 -0.003 0.000 1.074 40 D CA -2.682 51.317 54.000 -0.002 0.000 0.838 40 D CB 1.817 42.619 40.800 0.004 0.000 1.067 40 D HN -0.135 nan 8.370 nan 0.000 0.511 41 P HA -0.179 nan 4.420 nan 0.000 0.217 41 P C 0.893 178.179 177.300 -0.024 0.000 1.151 41 P CA 1.433 64.524 63.100 -0.016 0.000 0.849 41 P CB 0.270 31.959 31.700 -0.018 0.000 0.787 42 K N -1.004 119.381 120.400 -0.025 0.000 2.280 42 K HA -0.129 4.191 4.320 0.000 0.000 0.202 42 K C 1.139 177.697 176.600 -0.069 0.000 1.047 42 K CA 1.101 57.359 56.287 -0.047 0.000 0.942 42 K CB -0.417 32.068 32.500 -0.025 0.000 0.739 42 K HN 0.164 nan 8.250 nan 0.000 0.457 43 D N 0.668 121.067 120.400 -0.002 0.000 2.347 43 D HA -0.055 4.585 4.640 0.000 0.000 0.213 43 D C 1.465 177.770 176.300 0.009 0.000 0.985 43 D CA 0.224 54.267 54.000 0.071 0.000 0.879 43 D CB 0.083 40.950 40.800 0.112 0.000 0.919 43 D HN -0.009 nan 8.370 nan 0.000 0.526 44 L N 1.192 122.403 121.223 -0.019 0.000 2.187 44 L HA -0.155 4.185 4.340 0.000 0.000 0.213 44 L C 1.994 178.869 176.870 0.009 0.000 1.100 44 L CA 1.534 56.394 54.840 0.034 0.000 0.765 44 L CB -0.305 41.779 42.059 0.041 0.000 0.904 44 L HN -0.109 nan 8.230 nan 0.000 0.437 45 K N -1.364 118.900 120.400 -0.228 0.000 2.211 45 K HA -0.189 4.131 4.320 0.000 0.000 0.204 45 K C 1.289 177.536 176.600 -0.589 0.000 1.047 45 K CA 1.674 57.681 56.287 -0.465 0.000 0.935 45 K CB -0.117 31.895 32.500 -0.814 0.000 0.728 45 K HN 0.372 nan 8.250 nan 0.000 0.452 46 F N -0.588 119.308 119.950 -0.091 0.000 2.704 46 F HA 0.257 4.784 4.527 -0.000 0.000 0.304 46 F C 1.427 177.239 175.800 0.020 0.000 1.094 46 F CA -0.183 57.707 58.000 -0.184 0.000 1.275 46 F CB 0.354 39.250 39.000 -0.173 0.000 1.073 46 F HN -0.086 nan 8.300 nan 0.000 0.586 47 I N -1.917 118.812 120.570 0.264 0.000 3.790 47 I HA 0.011 4.181 4.170 0.000 0.000 0.305 47 I C -0.352 175.978 176.117 0.355 0.000 1.253 47 I CA 0.253 61.713 61.300 0.266 0.000 1.355 47 I CB 0.383 38.479 38.000 0.161 0.000 1.137 47 I HN -0.110 nan 8.210 nan 0.000 0.435 48 Y N 3.997 124.428 120.300 0.217 0.000 2.356 48 Y HA 0.197 4.747 4.550 -0.000 0.000 0.334 48 Y C 1.381 177.339 175.900 0.098 0.000 0.958 48 Y CA -1.883 56.289 58.100 0.120 0.000 1.196 48 Y CB 0.622 39.117 38.460 0.059 0.000 1.137 48 Y HN 0.120 nan 8.280 nan 0.000 0.485 49 E N 2.939 122.885 120.200 -0.423 0.000 2.204 49 E HA -0.115 4.235 4.350 0.000 0.000 0.195 49 E C 1.579 177.636 176.600 -0.905 0.000 0.990 49 E CA 1.291 57.034 56.400 -1.096 0.000 0.821 49 E CB -0.650 28.543 29.700 -0.845 0.000 0.750 49 E HN 0.892 nan 8.360 nan 0.000 0.477 50 G N 1.094 109.024 108.800 -1.449 0.000 2.471 50 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 50 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 50 G C 0.890 175.291 174.900 -0.831 0.000 1.125 50 G CA 0.458 44.742 45.100 -1.360 0.000 0.775 50 G HN 0.342 nan 8.290 nan 0.000 0.548 51 S N 0.461 115.756 115.700 -0.675 0.000 2.546 51 S HA 0.161 4.631 4.470 0.000 0.000 0.290 51 S C 2.009 176.574 174.600 -0.059 0.000 1.290 51 S CA 0.481 58.624 58.200 -0.094 0.000 1.069 51 S CB 0.725 63.978 63.200 0.089 0.000 0.846 51 S HN 0.473 nan 8.310 nan 0.000 0.495 52 S N 2.871 118.556 115.700 -0.026 0.000 2.447 52 S HA -0.078 4.392 4.470 0.000 0.000 0.233 52 S C 1.187 175.788 174.600 0.002 0.000 1.006 52 S CA 0.965 59.155 58.200 -0.017 0.000 0.957 52 S CB -0.156 63.037 63.200 -0.011 0.000 0.773 52 S HN 0.783 nan 8.310 nan 0.000 0.507 53 D N 0.313 120.710 120.400 -0.006 0.000 2.354 53 D HA 0.173 4.813 4.640 0.000 0.000 0.209 53 D C 0.043 176.309 176.300 -0.056 0.000 1.015 53 D CA -0.759 53.215 54.000 -0.042 0.000 0.867 53 D CB -0.406 40.340 40.800 -0.089 0.000 0.933 53 D HN 0.382 nan 8.370 nan 0.000 0.520 54 F N 1.689 121.557 119.950 -0.135 0.000 2.439 54 F HA -0.112 4.415 4.527 0.000 0.000 0.417 54 F C 0.026 175.782 175.800 -0.073 0.000 0.957 54 F CA 0.609 58.533 58.000 -0.126 0.000 1.146 54 F CB 0.251 39.176 39.000 -0.125 0.000 0.911 54 F HN -0.262 nan 8.300 nan 0.000 0.531 55 S N 4.766 119.951 115.700 -0.858 0.000 2.627 55 S HA 0.485 4.955 4.470 0.000 0.000 0.283 55 S C -1.162 173.067 174.600 -0.617 0.000 1.127 55 S CA -0.893 57.006 58.200 -0.501 0.000 0.863 55 S CB 1.648 64.745 63.200 -0.171 0.000 1.121 55 S HN 0.868 nan 8.310 nan 0.000 0.479 56 C N 2.576 121.707 119.300 -0.283 0.000 2.350 56 C HA 0.609 5.069 4.460 0.000 0.000 0.348 56 C C 0.019 174.922 174.990 -0.146 0.000 1.260 56 C CA -0.786 58.087 59.018 -0.241 0.000 1.966 56 C CB -1.169 26.483 27.740 -0.148 0.000 2.380 56 C HN 0.805 nan 8.230 nan 0.000 0.535 57 L N 7.752 128.859 121.223 -0.193 0.000 2.455 57 L HA 0.198 4.538 4.340 0.000 0.000 0.272 57 L C -1.178 175.550 176.870 -0.237 0.000 1.174 57 L CA -0.917 53.749 54.840 -0.289 0.000 0.869 57 L CB 0.730 42.605 42.059 -0.306 0.000 1.130 57 L HN 0.593 nan 8.230 nan 0.000 0.474 58 P HA -0.216 nan 4.420 nan 0.000 0.215 58 P C 1.402 178.494 177.300 -0.347 0.000 1.163 58 P CA 1.671 64.489 63.100 -0.471 0.000 0.894 58 P CB -0.019 30.998 31.700 -1.137 0.000 0.791 59 T N -4.296 110.040 114.554 -0.364 0.000 3.139 59 T HA -0.141 4.209 4.350 0.000 0.000 0.267 59 T C 1.399 175.986 174.700 -0.189 0.000 1.164 59 T CA 0.222 62.247 62.100 -0.124 0.000 1.075 59 T CB -1.391 67.499 68.868 0.037 0.000 0.904 59 T HN -0.030 nan 8.240 nan 0.000 0.540 60 F N 2.687 122.340 119.950 -0.495 0.000 2.333 60 F HA 0.207 4.734 4.527 0.000 0.000 0.300 60 F C 2.144 177.633 175.800 -0.519 0.000 1.083 60 F CA 0.258 57.752 58.000 -0.843 0.000 1.395 60 F CB -0.758 37.860 39.000 -0.637 0.000 1.056 60 F HN 0.259 nan 8.300 nan 0.000 0.529 61 G N -0.114 108.487 108.800 -0.331 0.000 2.448 61 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 61 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 61 G C 1.719 176.433 174.900 -0.310 0.000 1.127 61 G CA 1.065 45.991 45.100 -0.289 0.000 0.766 61 G HN 0.337 nan 8.290 nan 0.000 0.552 62 V N 0.890 120.637 119.914 -0.278 0.000 2.490 62 V HA -0.107 4.013 4.120 0.000 0.000 0.250 62 V C 2.653 178.641 176.094 -0.177 0.000 1.061 62 V CA 1.205 63.397 62.300 -0.180 0.000 1.064 62 V CB -0.252 31.526 31.823 -0.075 0.000 0.670 62 V HN 0.411 nan 8.190 nan 0.000 0.461 63 I N -0.683 119.585 120.570 -0.503 0.000 2.500 63 I HA -0.152 4.018 4.170 0.000 0.000 0.252 63 I C 2.208 177.838 176.117 -0.812 0.000 1.142 63 I CA 1.313 62.234 61.300 -0.631 0.000 1.451 63 I CB -0.106 37.343 38.000 -0.920 0.000 1.093 63 I HN 0.253 nan 8.210 nan 0.000 0.430 64 I N 0.647 120.686 120.570 -0.885 0.000 2.179 64 I HA -0.207 3.963 4.170 0.000 0.000 0.242 64 I C 2.320 178.281 176.117 -0.261 0.000 1.088 64 I CA 1.748 62.596 61.300 -0.753 0.000 1.357 64 I CB -0.567 37.217 38.000 -0.359 0.000 1.051 64 I HN 0.232 nan 8.210 nan 0.000 0.409 65 G N -0.826 107.945 108.800 -0.049 0.000 3.042 65 G HA2 -0.091 3.869 3.960 0.000 0.000 0.212 65 G HA3 -0.091 3.869 3.960 0.000 0.000 0.212 65 G C 1.383 176.417 174.900 0.222 0.000 1.166 65 G CA -0.167 45.064 45.100 0.217 0.000 0.767 65 G HN 0.357 nan 8.290 nan 0.000 0.546 66 Q N 0.407 120.257 119.800 0.083 0.000 2.212 66 Q HA -0.009 4.331 4.340 0.000 0.000 0.199 66 Q C 2.379 178.230 176.000 -0.248 0.000 0.950 66 Q CA 0.591 56.320 55.803 -0.123 0.000 0.863 66 Q CB -0.124 28.624 28.738 0.017 0.000 0.944 66 Q HN 0.213 nan 8.270 nan 0.000 0.465 67 K N 0.271 120.565 120.400 -0.176 0.000 2.169 67 K HA -0.171 4.149 4.320 0.000 0.000 0.213 67 K C 0.070 176.378 176.600 -0.487 0.000 1.050 67 K CA 1.526 57.688 56.287 -0.208 0.000 0.935 67 K CB -0.113 32.434 32.500 0.077 0.000 0.722 67 K HN 0.162 nan 8.250 nan 0.000 0.468 86 K N -0.007 120.479 120.400 0.143 0.000 2.513 86 K HA 0.209 4.529 4.320 0.000 0.000 0.275 86 K C -0.507 176.146 176.600 0.090 0.000 1.025 86 K CA 0.446 56.805 56.287 0.120 0.000 1.125 86 K CB 0.277 32.833 32.500 0.093 0.000 0.843 86 K HN 0.206 nan 8.250 nan 0.000 0.486 87 V N 6.189 126.146 119.914 0.073 0.000 2.325 87 V HA 0.181 4.301 4.120 0.000 0.000 0.280 87 V C 0.116 176.256 176.094 0.077 0.000 1.016 87 V CA -0.842 61.508 62.300 0.084 0.000 0.818 87 V CB 0.728 32.585 31.823 0.056 0.000 1.019 87 V HN 0.670 nan 8.190 nan 0.000 0.434 88 L N 3.829 125.114 121.223 0.104 0.000 2.467 88 L HA 0.342 4.682 4.340 0.000 0.000 0.270 88 L C 0.331 177.315 176.870 0.189 0.000 1.205 88 L CA -0.147 54.745 54.840 0.086 0.000 0.828 88 L CB 0.273 42.314 42.059 -0.029 0.000 1.101 88 L HN 0.622 nan 8.230 nan 0.000 0.479 89 H N 0.603 119.704 119.070 0.053 0.000 2.638 89 H HA 0.224 4.780 4.556 0.000 0.000 0.303 89 H C 0.648 176.118 175.328 0.236 0.000 1.034 89 H CA -0.292 55.819 56.048 0.105 0.000 1.225 89 H CB 1.477 31.206 29.762 -0.056 0.000 1.394 89 H HN 0.774 nan 8.280 nan 0.000 0.477 90 G N 3.605 112.722 108.800 0.527 0.000 2.447 90 G HA2 -0.007 3.953 3.960 0.000 0.000 0.211 90 G HA3 -0.007 3.953 3.960 0.000 0.000 0.211 90 G C -0.036 175.062 174.900 0.331 0.000 1.184 90 G CA 0.201 45.542 45.100 0.402 0.000 0.813 90 G HN 0.594 nan 8.290 nan 0.000 0.540 91 E N -1.684 118.658 120.200 0.236 0.000 2.446 91 E HA 0.589 4.939 4.350 0.000 0.000 0.276 91 E C -1.561 174.991 176.600 -0.081 0.000 0.969 91 E CA -0.772 55.545 56.400 -0.137 0.000 0.800 91 E CB 2.080 31.727 29.700 -0.089 0.000 1.341 91 E HN 0.053 nan 8.360 nan 0.000 0.460 92 Q N 0.838 120.436 119.800 -0.336 0.000 2.340 92 Q HA 0.444 4.784 4.340 0.000 0.000 0.276 92 Q C -2.304 173.561 176.000 -0.225 0.000 1.048 92 Q CA -0.797 54.820 55.803 -0.310 0.000 0.832 92 Q CB 1.701 30.055 28.738 -0.640 0.000 1.373 92 Q HN 0.589 nan 8.270 nan 0.000 0.409 93 Y N 3.433 123.532 120.300 -0.335 0.000 2.433 93 Y HA 0.731 5.281 4.550 0.000 0.000 0.337 93 Y C -2.380 173.352 175.900 -0.280 0.000 1.026 93 Y CA -1.032 56.917 58.100 -0.252 0.000 1.037 93 Y CB 1.566 39.884 38.460 -0.236 0.000 1.245 93 Y HN 0.752 nan 8.280 nan 0.000 0.443 94 L N 5.495 126.263 121.223 -0.758 0.000 2.431 94 L HA 0.624 4.964 4.340 0.000 0.000 0.266 94 L C -1.666 174.841 176.870 -0.606 0.000 0.978 94 L CA -0.396 54.152 54.840 -0.485 0.000 0.822 94 L CB 2.215 44.175 42.059 -0.165 0.000 1.310 94 L HN 0.776 nan 8.230 nan 0.000 0.409 95 E N 4.446 124.484 120.200 -0.269 0.000 2.256 95 E HA 0.506 4.856 4.350 0.000 0.000 0.268 95 E C -1.783 174.852 176.600 0.058 0.000 0.877 95 E CA -0.649 55.681 56.400 -0.116 0.000 0.757 95 E CB 1.532 31.261 29.700 0.049 0.000 1.183 95 E HN 0.723 nan 8.360 nan 0.000 0.418 96 L N 5.509 126.750 121.223 0.031 0.000 2.283 96 L HA 0.294 4.634 4.340 0.000 0.000 0.281 96 L C -0.015 176.908 176.870 0.089 0.000 1.033 96 L CA -0.590 54.324 54.840 0.124 0.000 0.848 96 L CB 0.402 42.533 42.059 0.120 0.000 1.226 96 L HN 0.730 nan 8.230 nan 0.000 0.429 97 Y N 1.393 121.747 120.300 0.090 0.000 2.439 97 Y HA 0.061 4.611 4.550 0.000 0.000 0.292 97 Y C 0.699 176.647 175.900 0.080 0.000 1.130 97 Y CA 0.504 58.658 58.100 0.090 0.000 1.254 97 Y CB 0.081 38.594 38.460 0.089 0.000 1.000 97 Y HN 0.407 nan 8.280 nan 0.000 0.554 98 K N -0.828 119.708 120.400 0.225 0.000 2.557 98 K HA 0.296 4.616 4.320 0.000 0.000 0.261 98 K C -3.004 173.677 176.600 0.135 0.000 0.932 98 K CA -2.077 54.305 56.287 0.157 0.000 0.829 98 K CB 2.181 34.771 32.500 0.151 0.000 1.358 98 K HN -0.321 nan 8.250 nan 0.000 0.430 99 P HA -0.023 nan 4.420 nan 0.000 0.262 99 P C -0.653 176.715 177.300 0.113 0.000 1.182 99 P CA 0.123 63.282 63.100 0.098 0.000 0.761 99 P CB 0.384 32.134 31.700 0.083 0.000 0.795 100 L N 5.990 127.281 121.223 0.112 0.000 2.455 100 L HA 0.193 4.533 4.340 0.000 0.000 0.272 100 L C -1.359 175.619 176.870 0.180 0.000 1.174 100 L CA -1.700 53.240 54.840 0.168 0.000 0.869 100 L CB -0.214 41.945 42.059 0.166 0.000 1.130 100 L HN 0.299 nan 8.230 nan 0.000 0.474 101 P HA 0.026 nan 4.420 nan 0.000 0.270 101 P C -0.007 177.459 177.300 0.276 0.000 1.223 101 P CA -0.519 62.704 63.100 0.204 0.000 0.785 101 P CB 0.463 32.259 31.700 0.159 0.000 0.923 102 R N 0.883 121.525 120.500 0.236 0.000 2.357 102 R HA 0.318 4.658 4.340 0.000 0.000 0.202 102 R C 0.301 176.808 176.300 0.345 0.000 1.047 102 R CA 0.298 56.614 56.100 0.360 0.000 1.034 102 R CB -0.251 30.294 30.300 0.408 0.000 0.875 102 R HN 0.513 nan 8.270 nan 0.000 0.473 103 A N -1.011 121.936 122.820 0.211 0.000 2.489 103 A HA 0.590 4.910 4.320 0.000 0.000 0.293 103 A C -0.610 176.733 177.584 -0.402 0.000 1.004 103 A CA -0.416 51.562 52.037 -0.098 0.000 0.626 103 A CB 0.683 19.654 19.000 -0.049 0.000 1.345 103 A HN 0.517 nan 8.150 nan 0.000 0.447 104 G N -0.331 108.035 108.800 -0.724 0.000 2.368 104 G HA2 0.508 4.468 3.960 0.000 0.000 0.302 104 G HA3 0.508 4.468 3.960 0.000 0.000 0.302 104 G C -1.682 172.945 174.900 -0.455 0.000 1.329 104 G CA -0.533 44.289 45.100 -0.463 0.000 0.935 104 G HN 0.794 nan 8.290 nan 0.000 0.590 105 K N -0.575 119.715 120.400 -0.184 0.000 2.259 105 K HA 0.831 5.151 4.320 0.000 0.000 0.252 105 K C -0.660 175.954 176.600 0.024 0.000 0.936 105 K CA -0.613 55.628 56.287 -0.076 0.000 0.810 105 K CB 2.160 34.628 32.500 -0.053 0.000 1.143 105 K HN 0.424 nan 8.250 nan 0.000 0.427 106 L N 1.604 122.884 121.223 0.096 0.000 2.434 106 L HA 0.487 4.827 4.340 0.000 0.000 0.260 106 L C -0.910 176.009 176.870 0.082 0.000 0.983 106 L CA -0.933 53.982 54.840 0.124 0.000 0.820 106 L CB 2.242 44.425 42.059 0.206 0.000 1.361 106 L HN 0.471 nan 8.230 nan 0.000 0.410 107 K N 1.478 121.914 120.400 0.060 0.000 2.235 107 K HA 0.639 4.959 4.320 0.000 0.000 0.266 107 K C -1.470 175.100 176.600 -0.050 0.000 0.980 107 K CA -0.369 55.917 56.287 -0.002 0.000 0.849 107 K CB 1.299 33.818 32.500 0.032 0.000 1.098 107 K HN 0.658 nan 8.250 nan 0.000 0.445 108 C N 3.249 122.339 119.300 -0.349 0.000 2.493 108 C HA 0.490 4.950 4.460 0.000 0.000 0.326 108 C C -0.806 173.952 174.990 -0.388 0.000 1.200 108 C CA -0.802 57.916 59.018 -0.500 0.000 1.739 108 C CB 0.877 27.943 27.740 -1.123 0.000 2.300 108 C HN 0.821 nan 8.230 nan 0.000 0.500 109 E N 1.022 121.207 120.200 -0.025 0.000 2.244 109 E HA 0.567 4.917 4.350 0.000 0.000 0.260 109 E C -0.462 176.285 176.600 0.245 0.000 0.884 109 E CA -0.167 56.318 56.400 0.141 0.000 0.777 109 E CB 1.879 31.714 29.700 0.224 0.000 1.197 109 E HN 0.834 nan 8.360 nan 0.000 0.416 110 A N 2.327 125.311 122.820 0.274 0.000 2.249 110 A HA 0.755 5.075 4.320 0.000 0.000 0.281 110 A C -0.383 177.331 177.584 0.217 0.000 1.127 110 A CA -0.395 51.795 52.037 0.256 0.000 0.833 110 A CB 0.851 19.991 19.000 0.233 0.000 1.140 110 A HN 0.400 nan 8.150 nan 0.000 0.502 111 V N -0.227 119.795 119.914 0.180 0.000 2.882 111 V HA 0.073 4.193 4.120 0.000 0.000 0.259 111 V C -0.885 175.287 176.094 0.130 0.000 1.667 111 V CA -0.662 61.734 62.300 0.161 0.000 0.886 111 V CB 1.470 33.425 31.823 0.220 0.000 1.198 111 V HN 0.738 nan 8.190 nan 0.000 0.473 112 V N 4.941 124.910 119.914 0.092 0.000 2.364 112 V HA 0.208 4.328 4.120 0.000 0.000 0.252 112 V C 1.543 177.685 176.094 0.079 0.000 1.075 112 V CA 0.980 63.324 62.300 0.073 0.000 1.033 112 V CB 0.764 32.616 31.823 0.048 0.000 1.116 112 V HN 1.104 nan 8.190 nan 0.000 0.488 113 A N 3.343 126.221 122.820 0.096 0.000 2.119 113 A HA 0.042 4.362 4.320 0.000 0.000 0.217 113 A C 0.876 178.499 177.584 0.065 0.000 1.153 113 A CA 1.050 53.143 52.037 0.094 0.000 0.692 113 A CB -0.050 19.021 19.000 0.120 0.000 0.799 113 A HN 0.782 nan 8.150 nan 0.000 0.458 114 D N -2.947 117.484 120.400 0.053 0.000 2.926 114 D HA 0.331 4.971 4.640 0.000 0.000 0.272 114 D C -2.025 174.289 176.300 0.023 0.000 1.172 114 D CA -0.113 53.907 54.000 0.034 0.000 0.731 114 D CB 1.276 42.095 40.800 0.032 0.000 1.282 114 D HN 0.058 nan 8.370 nan 0.000 0.430 115 V N 1.151 121.070 119.914 0.008 0.000 2.888 115 V HA 0.620 4.740 4.120 0.000 0.000 0.309 115 V C -0.543 175.539 176.094 -0.021 0.000 1.114 115 V CA -0.718 61.577 62.300 -0.008 0.000 0.940 115 V CB 2.201 34.018 31.823 -0.010 0.000 1.021 115 V HN 0.464 nan 8.190 nan 0.000 0.426 116 L N 2.456 123.653 121.223 -0.043 0.000 2.446 116 L HA 0.465 4.805 4.340 0.000 0.000 0.268 116 L C -0.861 175.957 176.870 -0.085 0.000 0.975 116 L CA -0.363 54.446 54.840 -0.052 0.000 0.848 116 L CB 1.948 43.980 42.059 -0.044 0.000 1.225 116 L HN 0.732 nan 8.230 nan 0.000 0.410 117 D N 3.627 123.987 120.400 -0.067 0.000 2.414 117 D HA 0.336 4.976 4.640 0.000 0.000 0.242 117 D C -0.552 175.700 176.300 -0.081 0.000 1.129 117 D CA 0.715 54.669 54.000 -0.077 0.000 0.885 117 D CB 0.895 41.667 40.800 -0.046 0.000 1.198 117 D HN 0.374 nan 8.370 nan 0.000 0.437 118 K N 1.382 121.719 120.400 -0.105 0.000 2.507 118 K HA 0.462 4.782 4.320 0.000 0.000 0.284 118 K C 0.974 177.548 176.600 -0.044 0.000 1.038 118 K CA -0.772 55.470 56.287 -0.076 0.000 0.903 118 K CB 0.950 33.386 32.500 -0.106 0.000 1.531 118 K HN 0.443 nan 8.250 nan 0.000 0.430 119 G N 0.991 109.796 108.800 0.008 0.000 3.984 119 G HA2 -0.350 3.610 3.960 0.000 0.000 0.253 119 G HA3 -0.350 3.610 3.960 0.000 0.000 0.253 119 G C 0.612 175.541 174.900 0.049 0.000 0.873 119 G CA 1.802 46.929 45.100 0.046 0.000 0.733 119 G HN 0.509 nan 8.290 nan 0.000 1.445 120 S N 0.821 116.586 115.700 0.108 0.000 2.574 120 S HA 0.577 5.048 4.470 0.000 0.000 0.242 120 S C 0.483 175.156 174.600 0.122 0.000 0.982 120 S CA 0.332 58.603 58.200 0.118 0.000 0.977 120 S CB 0.612 63.903 63.200 0.152 0.000 0.814 120 S HN 1.241 nan 8.310 nan 0.000 0.464 121 G N 0.841 109.624 108.800 -0.030 0.000 2.489 121 G HA2 0.532 4.492 3.960 0.000 0.000 0.305 121 G HA3 0.532 4.492 3.960 0.000 0.000 0.305 121 G C -1.541 173.136 174.900 -0.372 0.000 1.311 121 G CA -0.152 44.836 45.100 -0.186 0.000 0.813 121 G HN 0.607 nan 8.290 nan 0.000 0.480 122 V N -2.146 117.530 119.914 -0.397 0.000 2.769 122 V HA 0.802 4.922 4.120 0.000 0.000 0.312 122 V C -0.318 175.573 176.094 -0.338 0.000 1.061 122 V CA -0.976 61.144 62.300 -0.300 0.000 0.931 122 V CB 1.753 33.494 31.823 -0.137 0.000 1.010 122 V HN 0.826 nan 8.190 nan 0.000 0.433 123 V N 6.050 125.827 119.914 -0.230 0.000 2.154 123 V HA 0.313 4.433 4.120 0.000 0.000 0.265 123 V C 0.507 176.578 176.094 -0.039 0.000 1.293 123 V CA -0.112 62.112 62.300 -0.127 0.000 1.205 123 V CB 0.250 32.024 31.823 -0.083 0.000 1.306 123 V HN 0.860 nan 8.190 nan 0.000 0.479 124 I N 4.073 124.630 120.570 -0.021 0.000 2.505 124 I HA 0.290 4.460 4.170 0.000 0.000 0.287 124 I C -0.254 175.891 176.117 0.047 0.000 1.104 124 I CA 0.235 61.541 61.300 0.010 0.000 1.387 124 I CB 0.352 38.357 38.000 0.008 0.000 1.404 124 I HN 0.345 nan 8.210 nan 0.000 0.528 125 I N 8.711 129.313 120.570 0.053 0.000 2.304 125 I HA 0.278 4.448 4.170 0.000 0.000 0.291 125 I C 0.032 176.207 176.117 0.097 0.000 1.018 125 I CA -0.177 61.172 61.300 0.082 0.000 1.260 125 I CB 1.325 39.364 38.000 0.065 0.000 1.390 125 I HN 0.658 nan 8.210 nan 0.000 0.475 126 M N 6.553 126.233 119.600 0.133 0.000 2.125 126 M HA 0.368 4.848 4.480 0.000 0.000 0.321 126 M C -1.342 175.080 176.300 0.204 0.000 0.983 126 M CA -0.534 54.851 55.300 0.141 0.000 0.934 126 M CB 0.933 33.584 32.600 0.086 0.000 1.542 126 M HN 0.434 nan 8.290 nan 0.000 0.424 127 D N 3.356 123.867 120.400 0.185 0.000 2.255 127 D HA 0.434 5.074 4.640 0.000 0.000 0.249 127 D C -1.040 175.336 176.300 0.126 0.000 1.078 127 D CA 0.084 54.187 54.000 0.171 0.000 0.896 127 D CB 2.474 43.387 40.800 0.188 0.000 1.194 127 D HN 0.474 nan 8.370 nan 0.000 0.429 128 V N 3.237 123.162 119.914 0.018 0.000 2.655 128 V HA 0.359 4.479 4.120 0.000 0.000 0.301 128 V C -1.926 174.091 176.094 -0.128 0.000 1.082 128 V CA -0.576 61.768 62.300 0.074 0.000 0.899 128 V CB 0.831 32.793 31.823 0.232 0.000 1.014 128 V HN 0.363 nan 8.190 nan 0.000 0.429 129 Y N 3.541 123.887 120.300 0.076 0.000 2.342 129 Y HA 0.747 5.297 4.550 0.000 0.000 0.334 129 Y C 0.767 176.504 175.900 -0.272 0.000 1.067 129 Y CA -0.517 57.492 58.100 -0.151 0.000 1.128 129 Y CB 2.262 40.545 38.460 -0.295 0.000 1.200 129 Y HN 0.660 nan 8.280 nan 0.000 0.464 130 S N 3.145 118.685 115.700 -0.266 0.000 2.498 130 S HA 0.588 5.058 4.470 0.000 0.000 0.317 130 S C -1.326 173.089 174.600 -0.308 0.000 1.090 130 S CA -0.835 57.255 58.200 -0.184 0.000 1.089 130 S CB 0.271 63.438 63.200 -0.055 0.000 0.997 130 S HN 0.444 nan 8.310 nan 0.000 0.470 131 Y N 0.472 120.781 120.300 0.015 0.000 2.631 131 Y HA 0.768 5.318 4.550 0.000 0.000 0.328 131 Y C 0.856 176.768 175.900 0.021 0.000 1.118 131 Y CA -1.009 57.096 58.100 0.009 0.000 1.206 131 Y CB 1.029 39.481 38.460 -0.014 0.000 1.337 131 Y HN 0.567 nan 8.280 nan 0.000 0.515 136 L N 6.158 127.495 121.223 0.189 0.000 2.534 136 L HA 0.217 4.557 4.340 0.000 0.000 0.271 136 L C 0.044 176.846 176.870 -0.113 0.000 1.178 136 L CA 0.913 55.697 54.840 -0.094 0.000 0.907 136 L CB 0.309 42.196 42.059 -0.288 0.000 1.164 136 L HN 0.779 nan 8.230 nan 0.000 0.482 137 I N 3.463 123.961 120.570 -0.119 0.000 3.136 137 I HA 0.076 4.246 4.170 0.000 0.000 0.262 137 I C 0.390 176.590 176.117 0.139 0.000 1.132 137 I CA 0.573 61.903 61.300 0.049 0.000 1.450 137 I CB 0.393 38.443 38.000 0.083 0.000 1.315 137 I HN 0.749 nan 8.210 nan 0.000 0.460 138 C N -1.344 117.987 119.300 0.052 0.000 3.090 138 C HA 0.573 5.033 4.460 0.000 0.000 0.305 138 C C -0.510 174.568 174.990 0.147 0.000 1.292 138 C CA -0.697 58.441 59.018 0.199 0.000 1.482 138 C CB 1.344 29.156 27.740 0.119 0.000 1.897 138 C HN 0.419 nan 8.230 nan 0.000 0.469 139 H N 1.928 121.094 119.070 0.160 0.000 2.689 139 H HA 0.518 5.074 4.556 0.000 0.000 0.346 139 H C -1.302 174.034 175.328 0.013 0.000 1.037 139 H CA -0.309 55.746 56.048 0.011 0.000 1.234 139 H CB 1.151 31.042 29.762 0.215 0.000 1.572 139 H HN 0.802 nan 8.280 nan 0.000 0.524 140 N N 3.786 122.409 118.700 -0.128 0.000 2.321 140 N HA 0.099 4.839 4.740 0.000 0.000 0.299 140 N C -1.185 174.195 175.510 -0.216 0.000 1.048 140 N CA -0.505 52.400 53.050 -0.242 0.000 0.836 140 N CB 2.657 41.093 38.487 -0.085 0.000 1.269 140 N HN 0.649 nan 8.380 nan 0.000 0.486 141 Q N 2.708 122.358 119.800 -0.251 0.000 2.464 141 Q HA 0.294 4.634 4.340 0.000 0.000 0.256 141 Q C -1.396 174.579 176.000 -0.042 0.000 1.020 141 Q CA -0.552 55.222 55.803 -0.049 0.000 0.716 141 Q CB 0.449 29.138 28.738 -0.082 0.000 1.230 141 Q HN 0.394 nan 8.270 nan 0.000 0.494 142 F N 1.060 121.031 119.950 0.035 0.000 2.438 142 F HA 0.217 4.745 4.527 0.000 0.000 0.356 142 F C 0.835 176.682 175.800 0.078 0.000 1.099 142 F CA -0.191 57.849 58.000 0.067 0.000 1.185 142 F CB 1.589 40.577 39.000 -0.021 0.000 1.115 142 F HN 0.242 nan 8.300 nan 0.000 0.526 143 S N 5.653 121.530 115.700 0.294 0.000 2.420 143 S HA 0.692 5.162 4.470 0.000 0.000 0.313 143 S C -0.569 174.200 174.600 0.281 0.000 1.079 143 S CA -0.587 57.750 58.200 0.227 0.000 1.104 143 S CB -0.127 63.177 63.200 0.172 0.000 0.969 143 S HN 0.561 nan 8.310 nan 0.000 0.471 144 L N 3.615 124.955 121.223 0.196 0.000 2.335 144 L HA 0.751 5.091 4.340 0.000 0.000 0.268 144 L C -0.882 176.126 176.870 0.231 0.000 1.016 144 L CA -1.047 53.908 54.840 0.192 0.000 0.805 144 L CB 1.172 43.290 42.059 0.098 0.000 1.311 144 L HN 0.645 nan 8.230 nan 0.000 0.456 145 F N 1.744 121.740 119.950 0.076 0.000 2.730 145 F HA 0.417 4.944 4.527 -0.000 0.000 0.335 145 F C -1.316 174.511 175.800 0.046 0.000 1.212 145 F CA -0.821 57.217 58.000 0.064 0.000 1.016 145 F CB 1.310 40.356 39.000 0.077 0.000 1.290 145 F HN 0.059 nan 8.300 nan 0.000 0.495 146 L N 7.877 129.247 121.223 0.245 0.000 2.282 146 L HA 0.406 4.746 4.340 0.000 0.000 0.287 146 L C -0.402 176.659 176.870 0.318 0.000 1.075 146 L CA -0.653 54.319 54.840 0.221 0.000 0.839 146 L CB 0.687 42.784 42.059 0.063 0.000 1.219 146 L HN 0.406 nan 8.230 nan 0.000 0.434 147 V N 4.356 124.508 119.914 0.397 0.000 2.393 147 V HA 0.678 4.798 4.120 0.000 0.000 0.257 147 V C 0.996 177.201 176.094 0.186 0.000 1.040 147 V CA 0.503 63.006 62.300 0.338 0.000 1.097 147 V CB -1.324 30.592 31.823 0.154 0.000 1.101 147 V HN 1.017 nan 8.190 nan 0.000 0.479 148 G N 2.223 111.121 108.800 0.163 0.000 2.255 148 G HA2 0.208 4.168 3.960 0.000 0.000 0.216 148 G HA3 0.208 4.168 3.960 0.000 0.000 0.216 148 G C -0.168 174.764 174.900 0.053 0.000 1.307 148 G CA 0.010 45.164 45.100 0.089 0.000 1.162 148 G HN 1.480 nan 8.290 nan 0.000 0.494 156 R N 0.519 121.015 120.500 -0.006 0.000 2.109 156 R HA -0.057 4.283 4.340 0.000 0.000 0.227 156 R C 1.171 177.468 176.300 -0.005 0.000 1.132 156 R CA 1.745 57.842 56.100 -0.005 0.000 0.907 156 R CB -0.480 29.818 30.300 -0.002 0.000 0.825 156 R HN 0.676 nan 8.270 nan 0.000 0.432 157 T N -1.060 113.493 114.554 -0.002 0.000 2.922 157 T HA 0.382 4.732 4.350 0.000 0.000 0.281 157 T C -0.068 174.632 174.700 0.000 0.000 1.005 157 T CA -0.480 61.620 62.100 -0.000 0.000 0.982 157 T CB 1.623 70.492 68.868 0.001 0.000 1.158 157 T HN 0.216 nan 8.240 nan 0.000 0.566 158 S N -1.170 114.531 115.700 0.003 0.000 2.874 158 S HA 0.585 5.055 4.470 0.000 0.000 0.318 158 S C -0.842 173.761 174.600 0.005 0.000 1.109 158 S CA -0.025 58.178 58.200 0.005 0.000 0.878 158 S CB 1.338 64.543 63.200 0.008 0.000 1.307 158 S HN 0.917 nan 8.310 nan 0.000 0.592 159 D N -0.759 119.645 120.400 0.008 0.000 2.480 159 D HA 0.184 4.824 4.640 0.000 0.000 0.276 159 D C -0.033 176.273 176.300 0.010 0.000 1.294 159 D CA -0.062 53.942 54.000 0.007 0.000 0.829 159 D CB -0.261 40.543 40.800 0.007 0.000 1.242 159 D HN 0.223 nan 8.370 nan 0.000 0.513 160 K N 0.508 120.918 120.400 0.017 0.000 2.446 160 K HA 0.291 4.611 4.320 0.000 0.000 0.203 160 K C -0.229 176.382 176.600 0.019 0.000 1.027 160 K CA 0.033 56.336 56.287 0.027 0.000 1.166 160 K CB 1.215 33.740 32.500 0.042 0.000 0.869 160 K HN 0.024 nan 8.250 nan 0.000 0.504 161 V N 1.579 121.493 119.914 -0.001 0.000 2.459 161 V HA 0.239 4.359 4.120 0.000 0.000 0.295 161 V C -0.012 176.046 176.094 -0.061 0.000 1.029 161 V CA -1.307 60.979 62.300 -0.024 0.000 0.874 161 V CB 1.652 33.471 31.823 -0.007 0.000 0.985 161 V HN 0.010 nan 8.190 nan 0.000 0.438 162 K N 3.845 124.159 120.400 -0.144 0.000 2.307 162 K HA 0.197 4.517 4.320 0.000 0.000 0.285 162 K C -0.181 176.378 176.600 -0.067 0.000 1.073 162 K CA 0.029 56.190 56.287 -0.210 0.000 0.996 162 K CB 0.674 32.784 32.500 -0.650 0.000 0.994 162 K HN 0.516 nan 8.250 nan 0.000 0.452 163 V N 2.480 122.389 119.914 -0.008 0.000 2.901 163 V HA -0.014 4.106 4.120 0.000 0.000 0.307 163 V C 1.133 177.279 176.094 0.087 0.000 1.084 163 V CA -0.342 61.974 62.300 0.027 0.000 1.184 163 V CB 0.530 32.365 31.823 0.020 0.000 0.941 163 V HN 0.761 nan 8.190 nan 0.000 0.493 164 A N 4.487 127.337 122.820 0.051 0.000 2.272 164 A HA 0.708 5.028 4.320 0.000 0.000 0.275 164 A C -0.357 177.279 177.584 0.087 0.000 1.096 164 A CA -0.414 51.658 52.037 0.059 0.000 0.822 164 A CB 0.720 19.707 19.000 -0.021 0.000 1.088 164 A HN 0.785 nan 8.150 nan 0.000 0.495 165 V N 0.103 120.085 119.914 0.112 0.000 2.709 165 V HA 0.598 4.718 4.120 0.000 0.000 0.308 165 V C 0.526 176.637 176.094 0.028 0.000 1.062 165 V CA -0.474 61.871 62.300 0.075 0.000 0.901 165 V CB 1.308 33.180 31.823 0.082 0.000 1.003 165 V HN 1.293 nan 8.190 nan 0.000 0.425 166 A N 5.019 127.819 122.820 -0.034 0.000 2.462 166 A HA 0.611 4.931 4.320 0.000 0.000 0.243 166 A C 0.155 177.618 177.584 -0.202 0.000 1.076 166 A CA -0.178 51.791 52.037 -0.114 0.000 0.773 166 A CB 0.045 18.969 19.000 -0.127 0.000 1.010 166 A HN 1.058 nan 8.150 nan 0.000 0.493 167 I N -0.013 120.352 120.570 -0.343 0.000 2.720 167 I HA 0.481 4.651 4.170 0.000 0.000 0.287 167 I C -2.407 173.235 176.117 -0.792 0.000 1.090 167 I CA -2.030 58.860 61.300 -0.685 0.000 1.384 167 I CB 0.307 37.709 38.000 -0.996 0.000 1.420 167 I HN 0.300 nan 8.210 nan 0.000 0.575 168 P HA -0.002 nan 4.420 nan 0.000 0.266 168 P C -0.673 176.315 177.300 -0.520 0.000 1.195 168 P CA 0.043 62.721 63.100 -0.704 0.000 0.768 168 P CB 0.271 31.587 31.700 -0.640 0.000 0.838 169 N N 3.871 122.410 118.700 -0.268 0.000 3.124 169 N HA 0.081 4.821 4.740 0.000 0.000 0.284 169 N C -0.487 175.001 175.510 -0.036 0.000 1.209 169 N CA -0.196 52.769 53.050 -0.140 0.000 1.149 169 N CB -0.696 37.727 38.487 -0.106 0.000 1.434 169 N HN 0.400 nan 8.380 nan 0.000 0.529 170 R N -0.024 120.510 120.500 0.057 0.000 2.709 170 R HA 0.439 4.779 4.340 0.000 0.000 0.270 170 R C -3.188 173.325 176.300 0.356 0.000 1.038 170 R CA -1.202 54.994 56.100 0.160 0.000 0.872 170 R CB 0.467 30.849 30.300 0.137 0.000 1.259 170 R HN -0.022 nan 8.270 nan 0.000 0.473 171 P HA 0.115 nan 4.420 nan 0.000 0.266 171 P C -2.389 174.976 177.300 0.108 0.000 1.195 171 P CA -0.842 62.368 63.100 0.183 0.000 0.768 171 P CB -0.190 31.554 31.700 0.074 0.000 0.838 172 P HA -0.004 nan 4.420 nan 0.000 0.266 172 P C 0.641 177.666 177.300 -0.459 0.000 1.193 172 P CA 0.402 62.908 63.100 -0.989 0.000 0.770 172 P CB 0.306 31.419 31.700 -0.979 0.000 0.836 173 D N 0.570 120.728 120.400 -0.402 0.000 2.234 173 D HA 0.102 4.742 4.640 0.000 0.000 0.205 173 D C 0.560 176.832 176.300 -0.047 0.000 0.962 173 D CA 1.167 55.114 54.000 -0.089 0.000 0.855 173 D CB 0.280 41.121 40.800 0.069 0.000 0.951 173 D HN 0.427 nan 8.370 nan 0.000 0.500 174 A N -0.185 122.577 122.820 -0.095 0.000 2.594 174 A HA 0.512 4.832 4.320 0.000 0.000 0.296 174 A C -1.687 175.833 177.584 -0.106 0.000 1.061 174 A CA -0.612 51.389 52.037 -0.060 0.000 0.689 174 A CB 1.955 20.959 19.000 0.006 0.000 1.280 174 A HN -0.021 nan 8.150 nan 0.000 0.406 175 V N 2.792 122.653 119.914 -0.090 0.000 2.610 175 V HA 0.694 4.814 4.120 0.000 0.000 0.298 175 V C -1.662 174.404 176.094 -0.047 0.000 1.067 175 V CA -0.471 61.782 62.300 -0.077 0.000 0.894 175 V CB 1.085 32.848 31.823 -0.099 0.000 1.015 175 V HN 0.865 nan 8.190 nan 0.000 0.432 176 L N 5.964 127.169 121.223 -0.029 0.000 2.325 176 L HA 0.771 5.111 4.340 0.000 0.000 0.278 176 L C 0.532 177.397 176.870 -0.008 0.000 1.023 176 L CA -0.508 54.318 54.840 -0.023 0.000 0.811 176 L CB 2.209 44.253 42.059 -0.025 0.000 1.249 176 L HN 0.815 nan 8.230 nan 0.000 0.431 177 T N -1.891 112.659 114.554 -0.007 0.000 2.929 177 T HA 0.622 4.972 4.350 0.000 0.000 0.284 177 T C -0.790 173.918 174.700 0.013 0.000 1.014 177 T CA -0.776 61.323 62.100 -0.003 0.000 1.051 177 T CB 2.004 70.867 68.868 -0.009 0.000 1.028 177 T HN 0.491 nan 8.240 nan 0.000 0.485 178 D N 0.700 121.103 120.400 0.005 0.000 2.896 178 D HA 0.433 5.073 4.640 0.000 0.000 0.241 178 D C -0.971 175.308 176.300 -0.035 0.000 1.188 178 D CA -0.411 53.612 54.000 0.039 0.000 0.879 178 D CB 1.890 42.785 40.800 0.157 0.000 1.553 178 D HN 0.554 nan 8.370 nan 0.000 0.515 179 T N 1.900 116.457 114.554 0.005 0.000 2.728 179 T HA 0.353 4.703 4.350 0.000 0.000 0.296 179 T C 0.144 174.823 174.700 -0.034 0.000 0.940 179 T CA -0.357 61.727 62.100 -0.026 0.000 1.013 179 T CB 0.852 69.721 68.868 0.002 0.000 0.912 179 T HN 0.175 nan 8.240 nan 0.000 0.484 180 T N 3.024 117.504 114.554 -0.122 0.000 2.913 180 T HA 0.281 4.631 4.350 0.000 0.000 0.297 180 T C 0.674 175.359 174.700 -0.025 0.000 1.029 180 T CA -0.284 61.738 62.100 -0.130 0.000 1.104 180 T CB 1.011 69.743 68.868 -0.228 0.000 0.964 180 T HN 0.572 nan 8.240 nan 0.000 0.532 181 S N 1.387 117.100 115.700 0.022 0.000 2.586 181 S HA 0.206 4.676 4.470 0.000 0.000 0.274 181 S C 1.268 175.886 174.600 0.029 0.000 1.281 181 S CA -0.840 57.380 58.200 0.034 0.000 1.035 181 S CB 0.385 63.618 63.200 0.055 0.000 0.962 181 S HN 0.541 nan 8.310 nan 0.000 0.512 182 L N 3.731 124.972 121.223 0.031 0.000 2.353 182 L HA 0.084 4.424 4.340 0.000 0.000 0.220 182 L C 1.453 178.352 176.870 0.048 0.000 1.133 182 L CA 1.594 56.456 54.840 0.036 0.000 0.798 182 L CB -0.595 41.483 42.059 0.033 0.000 0.922 182 L HN 0.674 nan 8.230 nan 0.000 0.445 183 N N -1.726 117.004 118.700 0.051 0.000 2.204 183 N HA -0.017 4.723 4.740 0.000 0.000 0.219 183 N C 1.216 176.767 175.510 0.069 0.000 1.151 183 N CA -0.054 53.033 53.050 0.062 0.000 0.867 183 N CB 0.785 39.306 38.487 0.057 0.000 1.043 183 N HN 0.252 nan 8.380 nan 0.000 0.516 184 Q N 1.933 121.772 119.800 0.066 0.000 2.062 184 Q HA -0.095 4.245 4.340 0.000 0.000 0.209 184 Q C 1.996 178.053 176.000 0.095 0.000 0.996 184 Q CA 2.288 58.139 55.803 0.080 0.000 0.859 184 Q CB -0.333 28.438 28.738 0.055 0.000 0.920 184 Q HN 0.402 nan 8.270 nan 0.000 0.415 185 A N -0.072 122.814 122.820 0.110 0.000 1.902 185 A HA -0.078 4.242 4.320 0.000 0.000 0.217 185 A C 2.269 179.963 177.584 0.182 0.000 1.181 185 A CA 1.979 54.137 52.037 0.203 0.000 0.623 185 A CB -1.195 17.934 19.000 0.214 0.000 0.818 185 A HN 0.504 nan 8.150 nan 0.000 0.443 186 A N -0.865 122.033 122.820 0.129 0.000 1.978 186 A HA -0.042 4.278 4.320 0.000 0.000 0.220 186 A C 2.121 179.736 177.584 0.051 0.000 1.170 186 A CA 1.856 53.956 52.037 0.103 0.000 0.636 186 A CB -0.447 18.609 19.000 0.094 0.000 0.810 186 A HN 0.686 nan 8.150 nan 0.000 0.448 187 L N -2.561 118.688 121.223 0.042 0.000 2.145 187 L HA 0.095 4.435 4.340 0.000 0.000 0.201 187 L C 2.218 179.049 176.870 -0.064 0.000 1.075 187 L CA 1.755 56.597 54.840 0.004 0.000 0.773 187 L CB -0.835 41.240 42.059 0.026 0.000 0.936 187 L HN 0.438 nan 8.230 nan 0.000 0.451 188 Y N 1.605 121.794 120.300 -0.185 0.000 2.207 188 Y HA -0.280 4.270 4.550 0.000 0.000 0.287 188 Y C 2.681 178.304 175.900 -0.462 0.000 1.156 188 Y CA 2.288 60.196 58.100 -0.321 0.000 1.182 188 Y CB -0.263 37.947 38.460 -0.417 0.000 0.979 188 Y HN 0.345 nan 8.280 nan 0.000 0.521 189 R N 0.146 120.363 120.500 -0.471 0.000 2.159 189 R HA -0.158 4.182 4.340 0.000 0.000 0.237 189 R C 1.781 177.543 176.300 -0.898 0.000 1.131 189 R CA 1.845 57.602 56.100 -0.571 0.000 0.982 189 R CB -1.257 28.948 30.300 -0.159 0.000 0.868 189 R HN 0.408 nan 8.270 nan 0.000 0.453 190 L N 1.299 122.143 121.223 -0.632 0.000 2.551 190 L HA -0.049 4.291 4.340 0.000 0.000 0.230 190 L C 1.281 177.918 176.870 -0.387 0.000 1.163 190 L CA 0.697 55.222 54.840 -0.525 0.000 0.826 190 L CB -0.202 41.758 42.059 -0.164 0.000 0.943 190 L HN 0.229 nan 8.230 nan 0.000 0.452 191 S N -0.819 114.585 115.700 -0.494 0.000 2.597 191 S HA 0.301 4.771 4.470 0.000 0.000 0.224 191 S C 1.294 175.724 174.600 -0.284 0.000 0.955 191 S CA 0.601 58.618 58.200 -0.305 0.000 0.933 191 S CB 0.647 63.632 63.200 -0.359 0.000 0.788 191 S HN 0.697 nan 8.310 nan 0.000 0.488 192 G N 1.577 110.124 108.800 -0.422 0.000 3.180 192 G HA2 -0.172 3.788 3.960 0.000 0.000 0.197 192 G HA3 -0.172 3.788 3.960 0.000 0.000 0.197 192 G C -0.232 174.513 174.900 -0.258 0.000 1.149 192 G CA -0.329 44.653 45.100 -0.197 0.000 0.847 192 G HN 0.435 nan 8.290 nan 0.000 0.469 193 D N 0.879 121.119 120.400 -0.267 0.000 2.383 193 D HA 0.327 4.967 4.640 0.000 0.000 0.245 193 D C 0.339 176.638 176.300 -0.003 0.000 1.263 193 D CA -0.495 53.505 54.000 0.001 0.000 0.936 193 D CB -0.044 40.881 40.800 0.208 0.000 1.053 193 D HN 0.413 nan 8.370 nan 0.000 0.507 194 W N 2.388 123.790 121.300 0.170 0.000 3.388 194 W HA 0.141 4.801 4.660 0.000 0.000 0.324 194 W C 1.084 177.710 176.519 0.178 0.000 1.250 194 W CA -0.879 56.571 57.345 0.175 0.000 1.809 194 W CB -0.464 29.061 29.460 0.108 0.000 1.083 194 W HN 0.276 nan 8.180 nan 0.000 0.685 195 N N 2.383 121.285 118.700 0.338 0.000 2.294 195 N HA -0.100 4.640 4.740 0.000 0.000 0.263 195 N C -1.505 174.098 175.510 0.154 0.000 1.281 195 N CA -0.156 53.020 53.050 0.209 0.000 0.846 195 N CB 1.200 39.733 38.487 0.078 0.000 1.061 195 N HN -0.047 nan 8.380 nan 0.000 0.478 196 P HA -0.114 nan 4.420 nan 0.000 0.225 196 P C 1.475 178.796 177.300 0.034 0.000 1.148 196 P CA 0.347 63.603 63.100 0.259 0.000 0.779 196 P CB 0.199 32.218 31.700 0.531 0.000 0.780 197 L N -0.589 120.460 121.223 -0.290 0.000 2.187 197 L HA -0.175 4.165 4.340 0.000 0.000 0.213 197 L C 1.541 178.084 176.870 -0.545 0.000 1.100 197 L CA 2.023 56.506 54.840 -0.596 0.000 0.765 197 L CB -1.098 40.483 42.059 -0.795 0.000 0.904 197 L HN 0.170 nan 8.230 nan 0.000 0.437 198 H N -1.967 116.990 119.070 -0.187 0.000 2.551 198 H HA 0.258 4.814 4.556 0.000 0.000 0.271 198 H C 1.565 176.872 175.328 -0.036 0.000 0.984 198 H CA 0.922 56.845 56.048 -0.208 0.000 1.164 198 H CB 1.046 30.515 29.762 -0.489 0.000 1.437 198 H HN 0.476 nan 8.280 nan 0.000 0.550 199 I N -0.854 119.771 120.570 0.091 0.000 5.119 199 I HA 0.001 4.171 4.170 0.000 0.000 0.327 199 I C -0.387 175.799 176.117 0.114 0.000 1.185 199 I CA 0.054 61.428 61.300 0.124 0.000 1.452 199 I CB 0.995 39.096 38.000 0.169 0.000 1.617 199 I HN -0.179 nan 8.210 nan 0.000 0.531 200 D N 3.173 123.649 120.400 0.127 0.000 2.348 200 D HA 0.110 4.750 4.640 0.000 0.000 0.259 200 D C -1.716 174.659 176.300 0.125 0.000 1.296 200 D CA -1.613 52.474 54.000 0.146 0.000 0.931 200 D CB 1.582 42.513 40.800 0.218 0.000 1.067 200 D HN 0.132 nan 8.370 nan 0.000 0.503 201 P HA -0.157 nan 4.420 nan 0.000 0.216 201 P C 1.139 178.501 177.300 0.104 0.000 1.153 201 P CA 1.059 64.215 63.100 0.093 0.000 0.858 201 P CB 0.352 32.099 31.700 0.078 0.000 0.789 202 N N -1.593 117.177 118.700 0.117 0.000 2.006 202 N HA -0.182 4.558 4.740 0.000 0.000 0.196 202 N C 1.450 177.077 175.510 0.195 0.000 1.070 202 N CA 0.669 53.796 53.050 0.128 0.000 0.859 202 N CB -0.543 38.012 38.487 0.113 0.000 1.060 202 N HN -0.094 nan 8.380 nan 0.000 0.424 203 F N 1.770 121.737 119.950 0.028 0.000 2.440 203 F HA -0.094 4.433 4.527 0.000 0.000 0.297 203 F C 1.782 177.603 175.800 0.034 0.000 1.077 203 F CA 0.562 58.575 58.000 0.021 0.000 1.462 203 F CB -0.750 38.258 39.000 0.014 0.000 1.101 203 F HN 0.087 nan 8.300 nan 0.000 0.584 204 A N -0.597 122.264 122.820 0.068 0.000 1.898 204 A HA -0.073 4.247 4.320 0.000 0.000 0.214 204 A C 2.366 179.987 177.584 0.062 0.000 1.183 204 A CA 1.409 53.457 52.037 0.019 0.000 0.622 204 A CB -1.018 18.033 19.000 0.084 0.000 0.824 204 A HN 0.412 nan 8.150 nan 0.000 0.444 205 S N -0.231 115.512 115.700 0.072 0.000 2.395 205 S HA -0.052 4.418 4.470 0.000 0.000 0.225 205 S C 1.715 176.322 174.600 0.012 0.000 1.027 205 S CA 1.092 59.313 58.200 0.034 0.000 0.965 205 S CB -0.616 62.611 63.200 0.045 0.000 0.812 205 S HN 0.306 nan 8.310 nan 0.000 0.482 206 L N 1.501 122.775 121.223 0.085 0.000 2.349 206 L HA 0.111 4.451 4.340 0.000 0.000 0.220 206 L C 2.257 179.160 176.870 0.057 0.000 1.130 206 L CA 1.372 56.287 54.840 0.125 0.000 0.791 206 L CB -0.596 41.650 42.059 0.313 0.000 0.918 206 L HN 0.456 nan 8.230 nan 0.000 0.444 207 A N -1.963 120.825 122.820 -0.054 0.000 2.167 207 A HA 0.534 4.854 4.320 0.000 0.000 0.208 207 A C 1.508 178.881 177.584 -0.352 0.000 1.198 207 A CA 0.493 52.427 52.037 -0.173 0.000 0.863 207 A CB 0.043 18.904 19.000 -0.231 0.000 0.904 207 A HN 0.631 nan 8.150 nan 0.000 0.484 208 G N -1.457 107.152 108.800 -0.318 0.000 2.181 208 G HA2 -0.104 3.856 3.960 0.000 0.000 0.152 208 G HA3 -0.104 3.856 3.960 0.000 0.000 0.152 208 G C -0.450 174.101 174.900 -0.581 0.000 1.026 208 G CA -0.217 44.617 45.100 -0.443 0.000 0.699 208 G HN 0.318 nan 8.290 nan 0.000 0.497 209 F N 0.794 120.739 119.950 -0.009 0.000 2.499 209 F HA 0.432 4.959 4.527 0.000 0.000 0.333 209 F C 0.913 176.749 175.800 0.061 0.000 1.138 209 F CA -1.280 56.751 58.000 0.051 0.000 0.945 209 F CB 1.592 40.622 39.000 0.049 0.000 1.181 209 F HN -0.029 nan 8.300 nan 0.000 0.435 210 D N 1.353 121.885 120.400 0.220 0.000 2.292 210 D HA -0.195 4.445 4.640 0.000 0.000 0.205 210 D C 0.143 176.503 176.300 0.101 0.000 0.994 210 D CA 1.660 55.718 54.000 0.097 0.000 0.897 210 D CB -0.016 40.789 40.800 0.008 0.000 0.907 210 D HN 0.534 nan 8.370 nan 0.000 0.467 211 K N -2.178 118.339 120.400 0.195 0.000 2.587 211 K HA 0.418 4.738 4.320 0.000 0.000 0.276 211 K C -3.353 173.392 176.600 0.241 0.000 0.956 211 K CA -1.867 54.525 56.287 0.175 0.000 0.857 211 K CB 1.229 33.794 32.500 0.109 0.000 1.431 211 K HN -0.340 nan 8.250 nan 0.000 0.420 212 P HA -0.028 nan 4.420 nan 0.000 0.267 212 P C -0.377 176.906 177.300 -0.029 0.000 1.195 212 P CA 0.054 63.176 63.100 0.036 0.000 0.773 212 P CB 0.291 32.022 31.700 0.051 0.000 0.837 213 I N -0.634 119.803 120.570 -0.222 0.000 2.750 213 I HA 0.527 4.697 4.170 0.000 0.000 0.308 213 I C -0.386 175.652 176.117 -0.131 0.000 1.016 213 I CA -1.502 59.560 61.300 -0.397 0.000 1.098 213 I CB 1.314 38.856 38.000 -0.764 0.000 1.279 213 I HN 0.038 nan 8.210 nan 0.000 0.454 214 L N 3.485 124.576 121.223 -0.221 0.000 2.417 214 L HA 0.307 4.647 4.340 0.000 0.000 0.268 214 L C -0.093 176.610 176.870 -0.279 0.000 1.158 214 L CA 0.378 55.125 54.840 -0.154 0.000 0.819 214 L CB 0.076 42.029 42.059 -0.177 0.000 1.112 214 L HN 0.512 nan 8.230 nan 0.000 0.458 215 H N 3.014 121.725 119.070 -0.599 0.000 3.001 215 H HA 0.149 4.705 4.556 0.000 0.000 0.334 215 H C 1.231 176.264 175.328 -0.492 0.000 1.034 215 H CA 0.745 56.359 56.048 -0.723 0.000 1.420 215 H CB 0.520 29.959 29.762 -0.538 0.000 1.405 215 H HN 0.801 nan 8.280 nan 0.000 0.593 216 G N 2.657 111.208 108.800 -0.415 0.000 2.440 216 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 216 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 216 G C 1.481 176.097 174.900 -0.473 0.000 1.154 216 G CA 0.449 45.114 45.100 -0.726 0.000 0.767 216 G HN 0.593 nan 8.290 nan 0.000 0.552 217 L N -0.048 120.981 121.223 -0.323 0.000 2.362 217 L HA -0.056 4.284 4.340 0.000 0.000 0.219 217 L C 2.885 179.735 176.870 -0.034 0.000 1.134 217 L CA 0.339 55.177 54.840 -0.003 0.000 0.807 217 L CB -0.348 41.818 42.059 0.178 0.000 0.927 217 L HN 0.433 nan 8.230 nan 0.000 0.447 218 C N -0.300 118.699 119.300 -0.502 0.000 2.500 218 C HA -0.121 4.339 4.460 0.000 0.000 0.279 218 C C 2.940 177.880 174.990 -0.084 0.000 1.288 218 C CA 1.404 59.958 59.018 -0.773 0.000 1.710 218 C CB -0.529 26.585 27.740 -1.044 0.000 2.052 218 C HN 0.509 nan 8.230 nan 0.000 0.488 219 T N 0.744 115.273 114.554 -0.042 0.000 2.720 219 T HA -0.179 4.171 4.350 0.000 0.000 0.268 219 T C 1.427 176.269 174.700 0.236 0.000 1.037 219 T CA 1.970 64.103 62.100 0.054 0.000 1.144 219 T CB -0.622 68.258 68.868 0.021 0.000 0.864 219 T HN 0.630 nan 8.240 nan 0.000 0.444 220 F N 2.179 122.208 119.950 0.132 0.000 2.065 220 F HA -0.066 4.461 4.527 0.000 0.000 0.298 220 F C 2.449 178.309 175.800 0.100 0.000 1.112 220 F CA 1.556 59.671 58.000 0.192 0.000 1.212 220 F CB -0.953 38.201 39.000 0.257 0.000 0.975 220 F HN 0.174 nan 8.300 nan 0.000 0.476 221 G N -0.554 108.352 108.800 0.177 0.000 2.440 221 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 221 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 221 G C 1.638 176.426 174.900 -0.186 0.000 1.154 221 G CA 0.967 46.037 45.100 -0.049 0.000 0.767 221 G HN 0.395 nan 8.290 nan 0.000 0.552 222 F N 1.672 121.501 119.950 -0.202 0.000 2.010 222 F HA -0.122 4.405 4.527 -0.000 0.000 0.296 222 F C 3.226 178.896 175.800 -0.217 0.000 1.146 222 F CA 1.937 59.821 58.000 -0.193 0.000 1.181 222 F CB -0.664 38.251 39.000 -0.142 0.000 0.965 222 F HN 0.093 nan 8.300 nan 0.000 0.480 223 S N -0.064 115.644 115.700 0.013 0.000 2.365 223 S HA -0.285 4.185 4.470 0.000 0.000 0.225 223 S C 2.249 176.573 174.600 -0.459 0.000 1.039 223 S CA 1.213 59.285 58.200 -0.212 0.000 1.033 223 S CB -0.925 62.167 63.200 -0.180 0.000 0.887 223 S HN 0.426 nan 8.310 nan 0.000 0.447 224 A N 1.557 124.078 122.820 -0.498 0.000 1.908 224 A HA -0.163 4.157 4.320 0.000 0.000 0.218 224 A C 2.095 179.527 177.584 -0.253 0.000 1.181 224 A CA 1.757 53.527 52.037 -0.444 0.000 0.627 224 A CB -0.600 18.095 19.000 -0.508 0.000 0.818 224 A HN 0.446 nan 8.150 nan 0.000 0.445 225 R N -1.013 119.311 120.500 -0.293 0.000 2.091 225 R HA -0.147 4.193 4.340 0.000 0.000 0.238 225 R C 2.320 178.510 176.300 -0.184 0.000 1.136 225 R CA 1.328 57.249 56.100 -0.298 0.000 0.959 225 R CB -0.144 29.926 30.300 -0.384 0.000 0.856 225 R HN 0.335 nan 8.270 nan 0.000 0.437 226 R N -0.065 120.342 120.500 -0.155 0.000 2.075 226 R HA -0.050 4.290 4.340 0.000 0.000 0.232 226 R C 2.288 178.555 176.300 -0.054 0.000 1.126 226 R CA 1.002 57.047 56.100 -0.092 0.000 0.963 226 R CB -0.934 29.323 30.300 -0.072 0.000 0.858 226 R HN 0.156 nan 8.270 nan 0.000 0.435 227 V N 2.052 121.914 119.914 -0.087 0.000 2.332 227 V HA -0.245 3.875 4.120 0.000 0.000 0.248 227 V C 2.478 178.636 176.094 0.107 0.000 1.055 227 V CA 1.689 64.005 62.300 0.027 0.000 1.038 227 V CB -0.671 31.069 31.823 -0.138 0.000 0.651 227 V HN 0.171 nan 8.190 nan 0.000 0.450 228 L N 0.903 122.185 121.223 0.100 0.000 2.013 228 L HA -0.270 4.070 4.340 0.000 0.000 0.212 228 L C 2.605 179.535 176.870 0.099 0.000 1.073 228 L CA 2.738 57.677 54.840 0.164 0.000 0.753 228 L CB -0.764 41.367 42.059 0.119 0.000 0.890 228 L HN 0.639 nan 8.230 nan 0.000 0.432 229 Q N -1.698 118.126 119.800 0.041 0.000 2.269 229 Q HA -0.207 4.133 4.340 0.000 0.000 0.201 229 Q C 2.117 178.088 176.000 -0.048 0.000 0.946 229 Q CA 1.174 56.990 55.803 0.022 0.000 0.877 229 Q CB -0.326 28.424 28.738 0.018 0.000 0.963 229 Q HN 0.598 nan 8.270 nan 0.000 0.472 230 Q N 0.161 119.906 119.800 -0.091 0.000 2.123 230 Q HA 0.040 4.380 4.340 0.000 0.000 0.196 230 Q C 0.400 176.080 176.000 -0.533 0.000 0.958 230 Q CA 1.320 56.930 55.803 -0.322 0.000 0.841 230 Q CB 0.203 28.714 28.738 -0.379 0.000 0.915 230 Q HN 0.488 nan 8.270 nan 0.000 0.455 231 F N -1.469 118.472 119.950 -0.015 0.000 2.683 231 F HA 0.517 5.044 4.527 -0.000 0.000 0.306 231 F C 0.626 176.423 175.800 -0.004 0.000 1.102 231 F CA 0.191 58.185 58.000 -0.010 0.000 1.244 231 F CB 1.155 40.146 39.000 -0.015 0.000 1.029 231 F HN 0.117 nan 8.300 nan 0.000 0.545 232 A N -0.931 121.961 122.820 0.119 0.000 2.622 232 A HA 0.232 4.552 4.320 0.000 0.000 0.283 232 A C 0.351 177.978 177.584 0.070 0.000 0.998 232 A CA -0.199 51.898 52.037 0.099 0.000 0.985 232 A CB 0.005 19.077 19.000 0.119 0.000 1.236 232 A HN 0.151 nan 8.150 nan 0.000 0.559 233 D N 1.017 121.439 120.400 0.037 0.000 2.708 233 D HA -0.219 4.421 4.640 0.000 0.000 0.236 233 D C 0.210 176.540 176.300 0.049 0.000 1.146 233 D CA 1.381 55.395 54.000 0.023 0.000 0.662 233 D CB -1.660 39.148 40.800 0.014 0.000 1.059 233 D HN 0.793 nan 8.370 nan 0.000 0.428 234 N N -0.325 118.430 118.700 0.092 0.000 2.681 234 N HA -0.237 4.503 4.740 0.000 0.000 0.250 234 N C -0.433 175.160 175.510 0.139 0.000 1.133 234 N CA 0.815 53.965 53.050 0.167 0.000 0.732 234 N CB -0.293 38.273 38.487 0.132 0.000 1.107 234 N HN 0.293 nan 8.380 nan 0.000 0.559 235 D N 0.839 121.304 120.400 0.108 0.000 2.483 235 D HA 0.172 4.812 4.640 0.000 0.000 0.220 235 D C 1.274 177.646 176.300 0.120 0.000 1.173 235 D CA -0.210 53.843 54.000 0.087 0.000 0.964 235 D CB 0.584 41.423 40.800 0.066 0.000 1.046 235 D HN -0.018 nan 8.370 nan 0.000 0.517 236 V N 3.054 123.041 119.914 0.123 0.000 2.363 236 V HA -0.354 3.766 4.120 0.000 0.000 0.254 236 V C 2.548 178.715 176.094 0.121 0.000 1.074 236 V CA 2.340 64.707 62.300 0.111 0.000 1.069 236 V CB -0.867 31.003 31.823 0.078 0.000 0.659 236 V HN 0.656 nan 8.190 nan 0.000 0.455 237 S N 0.541 116.299 115.700 0.096 0.000 2.419 237 S HA -0.187 4.283 4.470 0.000 0.000 0.233 237 S C 1.877 176.536 174.600 0.099 0.000 1.016 237 S CA 1.203 59.457 58.200 0.090 0.000 0.974 237 S CB -0.470 62.769 63.200 0.065 0.000 0.786 237 S HN 0.683 nan 8.310 nan 0.000 0.492 238 R N -0.532 120.034 120.500 0.109 0.000 2.297 238 R HA 0.268 4.608 4.340 0.000 0.000 0.197 238 R C -0.388 175.966 176.300 0.089 0.000 0.943 238 R CA -0.031 56.119 56.100 0.084 0.000 1.038 238 R CB -0.173 30.168 30.300 0.068 0.000 0.957 238 R HN 0.426 nan 8.270 nan 0.000 0.484 239 F N 2.228 122.174 119.950 -0.007 0.000 2.464 239 F HA 0.127 4.654 4.527 0.000 0.000 0.353 239 F C 1.001 176.776 175.800 -0.042 0.000 1.191 239 F CA -0.150 57.831 58.000 -0.030 0.000 1.147 239 F CB 0.464 39.438 39.000 -0.044 0.000 1.294 239 F HN -0.238 nan 8.300 nan 0.000 0.583 240 K N 3.567 123.931 120.400 -0.061 0.000 2.099 240 K HA 0.409 4.729 4.320 0.000 0.000 0.203 240 K C 0.202 176.767 176.600 -0.058 0.000 1.047 240 K CA 0.762 57.028 56.287 -0.036 0.000 0.963 240 K CB 0.179 32.634 32.500 -0.074 0.000 0.759 240 K HN 0.528 nan 8.250 nan 0.000 0.451 241 A N 0.517 123.229 122.820 -0.180 0.000 2.608 241 A HA 0.524 4.844 4.320 0.000 0.000 0.292 241 A C -1.520 175.870 177.584 -0.323 0.000 1.066 241 A CA -0.755 51.147 52.037 -0.225 0.000 0.676 241 A CB 1.592 20.472 19.000 -0.199 0.000 1.277 241 A HN -0.010 nan 8.150 nan 0.000 0.413 242 V N -0.877 118.798 119.914 -0.397 0.000 2.971 242 V HA 0.987 5.107 4.120 0.000 0.000 0.309 242 V C -1.159 174.637 176.094 -0.497 0.000 1.130 242 V CA -0.790 61.286 62.300 -0.373 0.000 0.964 242 V CB 1.855 33.634 31.823 -0.073 0.000 1.029 242 V HN 1.359 nan 8.190 nan 0.000 0.427 243 K N 3.361 123.391 120.400 -0.618 0.000 2.482 243 K HA 0.955 5.275 4.320 0.000 0.000 0.251 243 K C -0.945 175.454 176.600 -0.335 0.000 0.936 243 K CA 0.365 56.394 56.287 -0.430 0.000 0.791 243 K CB 1.908 34.059 32.500 -0.581 0.000 1.213 243 K HN 1.793 nan 8.250 nan 0.000 0.428 244 A N 3.307 125.989 122.820 -0.230 0.000 2.572 244 A HA 0.770 5.090 4.320 0.000 0.000 0.295 244 A C -1.587 175.687 177.584 -0.516 0.000 1.072 244 A CA -0.848 50.987 52.037 -0.336 0.000 0.691 244 A CB 1.520 20.466 19.000 -0.091 0.000 1.291 244 A HN 0.712 nan 8.150 nan 0.000 0.404 245 R N 1.214 121.429 120.500 -0.477 0.000 2.494 245 R HA 0.648 4.988 4.340 0.000 0.000 0.305 245 R C -1.765 174.295 176.300 -0.399 0.000 0.959 245 R CA -0.482 55.371 56.100 -0.411 0.000 0.864 245 R CB 0.687 30.873 30.300 -0.189 0.000 1.159 245 R HN 0.526 nan 8.270 nan 0.000 0.446 246 F N 2.857 122.764 119.950 -0.071 0.000 2.396 246 F HA 0.502 5.029 4.527 0.000 0.000 0.343 246 F C 0.889 176.665 175.800 -0.041 0.000 1.104 246 F CA -0.012 57.946 58.000 -0.071 0.000 1.161 246 F CB 1.646 40.574 39.000 -0.119 0.000 1.146 246 F HN 0.714 nan 8.300 nan 0.000 0.522 247 A N 3.328 126.243 122.820 0.158 0.000 3.251 247 A HA 0.476 4.796 4.320 0.000 0.000 0.194 247 A C 0.130 177.747 177.584 0.056 0.000 1.365 247 A CA -0.601 51.485 52.037 0.082 0.000 1.543 247 A CB 0.238 19.269 19.000 0.052 0.000 1.626 247 A HN 0.559 nan 8.150 nan 0.000 0.563 248 K N 0.814 121.237 120.400 0.039 0.000 2.336 248 K HA 0.322 4.642 4.320 0.000 0.000 0.262 248 K C -2.424 174.149 176.600 -0.046 0.000 0.992 248 K CA -1.187 55.112 56.287 0.019 0.000 0.927 248 K CB -0.214 32.309 32.500 0.039 0.000 0.956 248 K HN 0.262 nan 8.250 nan 0.000 0.495 249 P HA 0.092 nan 4.420 nan 0.000 0.272 249 P C -0.929 176.163 177.300 -0.347 0.000 1.240 249 P CA -0.389 62.502 63.100 -0.348 0.000 0.791 249 P CB 0.618 31.953 31.700 -0.610 0.000 0.978 250 V N 1.693 121.322 119.914 -0.475 0.000 2.656 250 V HA 0.340 4.460 4.120 0.000 0.000 0.307 250 V C -0.968 174.829 176.094 -0.496 0.000 1.051 250 V CA -0.486 61.614 62.300 -0.332 0.000 0.893 250 V CB 1.319 33.009 31.823 -0.222 0.000 0.999 250 V HN 0.369 nan 8.190 nan 0.000 0.426 251 Y N 4.218 124.450 120.300 -0.112 0.000 2.331 251 Y HA 0.458 5.008 4.550 -0.000 0.000 0.338 251 Y C -2.189 173.663 175.900 -0.079 0.000 0.992 251 Y CA -2.975 55.069 58.100 -0.093 0.000 1.121 251 Y CB 1.315 39.735 38.460 -0.068 0.000 1.184 251 Y HN 0.448 nan 8.280 nan 0.000 0.469 252 P HA -0.018 nan 4.420 nan 0.000 0.257 252 P C 0.794 178.114 177.300 0.034 0.000 1.162 252 P CA 2.066 65.179 63.100 0.022 0.000 0.762 252 P CB 0.272 32.000 31.700 0.046 0.000 0.753 253 G N 2.029 110.827 108.800 -0.003 0.000 2.352 253 G HA2 -0.180 3.780 3.960 0.000 0.000 0.204 253 G HA3 -0.180 3.780 3.960 0.000 0.000 0.204 253 G C 0.234 175.125 174.900 -0.016 0.000 1.004 253 G CA -0.478 44.622 45.100 -0.001 0.000 0.648 253 G HN 0.526 nan 8.290 nan 0.000 0.491 254 Q N 0.630 120.424 119.800 -0.011 0.000 2.535 254 Q HA 0.487 4.827 4.340 0.000 0.000 0.228 254 Q C -0.354 175.606 176.000 -0.066 0.000 1.062 254 Q CA 0.793 56.584 55.803 -0.019 0.000 0.967 254 Q CB 0.388 29.136 28.738 0.017 0.000 1.273 254 Q HN 0.220 nan 8.270 nan 0.000 0.554 255 T N 1.571 116.091 114.554 -0.057 0.000 2.770 255 T HA 0.415 4.765 4.350 0.000 0.000 0.283 255 T C -0.122 174.528 174.700 -0.083 0.000 0.988 255 T CA -0.541 61.515 62.100 -0.074 0.000 0.957 255 T CB 0.337 69.180 68.868 -0.041 0.000 0.930 255 T HN 0.266 nan 8.240 nan 0.000 0.443 256 L N 3.117 124.259 121.223 -0.135 0.000 2.436 256 L HA 0.443 4.783 4.340 0.000 0.000 0.265 256 L C 0.572 177.413 176.870 -0.048 0.000 1.168 256 L CA -0.418 54.353 54.840 -0.115 0.000 0.815 256 L CB 0.643 42.576 42.059 -0.210 0.000 1.109 256 L HN 0.525 nan 8.230 nan 0.000 0.462 257 Q N 1.123 120.915 119.800 -0.012 0.000 2.397 257 Q HA 0.276 4.616 4.340 0.000 0.000 0.260 257 Q C -1.393 174.634 176.000 0.044 0.000 1.002 257 Q CA -0.346 55.463 55.803 0.010 0.000 0.716 257 Q CB 1.718 30.463 28.738 0.012 0.000 1.258 257 Q HN 0.583 nan 8.270 nan 0.000 0.477 258 T N 3.273 117.853 114.554 0.043 0.000 2.738 258 T HA 0.241 4.591 4.350 0.000 0.000 0.298 258 T C -0.525 174.211 174.700 0.060 0.000 0.962 258 T CA -0.389 61.763 62.100 0.087 0.000 0.972 258 T CB 0.501 69.394 68.868 0.043 0.000 0.928 258 T HN 0.419 nan 8.240 nan 0.000 0.474 259 E N 3.833 124.087 120.200 0.090 0.000 2.227 259 E HA 0.497 4.847 4.350 0.000 0.000 0.282 259 E C -0.433 176.113 176.600 -0.090 0.000 1.015 259 E CA -0.408 55.928 56.400 -0.107 0.000 0.823 259 E CB 1.266 30.875 29.700 -0.153 0.000 1.081 259 E HN 0.513 nan 8.360 nan 0.000 0.396 260 M N 2.319 121.741 119.600 -0.295 0.000 2.464 260 M HA 0.472 4.952 4.480 0.000 0.000 0.308 260 M C -1.202 174.928 176.300 -0.283 0.000 1.127 260 M CA -0.655 54.617 55.300 -0.047 0.000 0.913 260 M CB 2.311 35.016 32.600 0.176 0.000 1.689 260 M HN 0.366 nan 8.290 nan 0.000 0.445 261 W N 2.057 123.368 121.300 0.018 0.000 2.619 261 W HA 0.431 5.091 4.660 -0.000 0.000 0.327 261 W C -0.657 175.779 176.519 -0.139 0.000 1.027 261 W CA -0.758 56.572 57.345 -0.025 0.000 1.233 261 W CB 1.830 31.282 29.460 -0.013 0.000 1.370 261 W HN 0.527 nan 8.180 nan 0.000 0.453 262 K N 3.009 123.398 120.400 -0.019 0.000 2.234 262 K HA 0.179 4.499 4.320 0.000 0.000 0.277 262 K C -0.231 176.389 176.600 0.034 0.000 1.038 262 K CA 0.062 56.260 56.287 -0.148 0.000 0.888 262 K CB 0.937 33.318 32.500 -0.199 0.000 1.091 262 K HN 0.315 nan 8.250 nan 0.000 0.467 263 E N 3.688 123.924 120.200 0.059 0.000 2.795 263 E HA 0.197 4.547 4.350 0.000 0.000 0.226 263 E C 0.381 176.995 176.600 0.023 0.000 1.088 263 E CA -0.102 56.340 56.400 0.069 0.000 0.812 263 E CB 1.144 30.928 29.700 0.141 0.000 1.328 263 E HN 1.036 nan 8.360 nan 0.000 0.410 264 G N 3.923 112.728 108.800 0.009 0.000 2.536 264 G HA2 -0.396 3.564 3.960 0.000 0.000 0.277 264 G HA3 -0.396 3.564 3.960 0.000 0.000 0.277 264 G C 0.658 175.547 174.900 -0.020 0.000 1.155 264 G CA 0.378 45.476 45.100 -0.003 0.000 0.960 264 G HN 0.489 nan 8.290 nan 0.000 0.544 265 N N 0.699 119.377 118.700 -0.037 0.000 2.280 265 N HA 0.228 4.968 4.740 0.000 0.000 0.192 265 N C 0.792 176.247 175.510 -0.091 0.000 1.109 265 N CA 0.229 53.249 53.050 -0.051 0.000 0.855 265 N CB 0.427 38.888 38.487 -0.043 0.000 0.974 265 N HN 0.521 nan 8.380 nan 0.000 0.482 266 R N 1.645 122.080 120.500 -0.109 0.000 2.295 266 R HA 0.290 4.630 4.340 0.000 0.000 0.324 266 R C -1.153 175.048 176.300 -0.165 0.000 0.968 266 R CA -0.472 55.522 56.100 -0.177 0.000 0.837 266 R CB 0.490 30.612 30.300 -0.297 0.000 1.133 266 R HN -0.065 nan 8.270 nan 0.000 0.450 267 I N 5.798 126.270 120.570 -0.163 0.000 2.306 267 I HA 0.218 4.388 4.170 0.000 0.000 0.288 267 I C 0.373 176.518 176.117 0.047 0.000 1.036 267 I CA -0.500 60.708 61.300 -0.154 0.000 1.221 267 I CB 0.678 38.506 38.000 -0.286 0.000 1.385 267 I HN 0.616 nan 8.210 nan 0.000 0.472 268 H N 7.011 126.173 119.070 0.153 0.000 2.629 268 H HA 0.418 4.974 4.556 0.000 0.000 0.357 268 H C -0.555 175.077 175.328 0.506 0.000 1.121 268 H CA 0.167 56.364 56.048 0.248 0.000 1.406 268 H CB 1.476 31.286 29.762 0.080 0.000 1.456 268 H HN 0.520 nan 8.280 nan 0.000 0.579 269 F N -0.260 119.898 119.950 0.347 0.000 2.668 269 F HA 0.446 4.973 4.527 -0.000 0.000 0.309 269 F C -1.447 174.538 175.800 0.309 0.000 1.117 269 F CA -1.000 57.223 58.000 0.373 0.000 0.951 269 F CB 1.887 40.993 39.000 0.176 0.000 1.323 269 F HN 0.386 nan 8.300 nan 0.000 0.451 270 Q N 1.216 121.311 119.800 0.492 0.000 2.359 270 Q HA 0.669 5.009 4.340 0.000 0.000 0.274 270 Q C -1.771 174.418 176.000 0.314 0.000 1.074 270 Q CA -0.817 55.148 55.803 0.269 0.000 0.810 270 Q CB 2.865 31.811 28.738 0.347 0.000 1.342 270 Q HN 0.916 nan 8.270 nan 0.000 0.427 271 T N 2.822 117.507 114.554 0.219 0.000 2.824 271 T HA 0.566 4.916 4.350 0.000 0.000 0.282 271 T C -0.889 173.878 174.700 0.111 0.000 0.993 271 T CA -0.723 61.489 62.100 0.187 0.000 0.967 271 T CB 1.451 70.447 68.868 0.214 0.000 0.960 271 T HN 0.423 nan 8.240 nan 0.000 0.441 272 K N 0.983 121.431 120.400 0.080 0.000 2.349 272 K HA 0.785 5.105 4.320 0.000 0.000 0.243 272 K C -1.193 175.421 176.600 0.022 0.000 1.058 272 K CA -1.049 55.270 56.287 0.052 0.000 0.871 272 K CB 2.041 34.574 32.500 0.055 0.000 1.337 272 K HN 0.220 nan 8.250 nan 0.000 0.469 273 V N 2.660 122.584 119.914 0.018 0.000 2.284 273 V HA 0.079 4.199 4.120 0.000 0.000 0.274 273 V C -0.357 175.742 176.094 0.008 0.000 1.023 273 V CA -0.648 61.654 62.300 0.003 0.000 0.808 273 V CB 1.056 32.888 31.823 0.014 0.000 1.035 273 V HN 0.578 nan 8.190 nan 0.000 0.445 274 Q N 3.987 123.787 119.800 -0.000 0.000 2.318 274 Q HA 0.047 4.387 4.340 0.000 0.000 0.270 274 Q C 0.234 176.234 176.000 0.000 0.000 1.237 274 Q CA 1.149 56.953 55.803 0.001 0.000 0.937 274 Q CB 0.293 29.028 28.738 -0.005 0.000 1.375 274 Q HN 0.943 nan 8.270 nan 0.000 0.452 275 E N 0.895 121.099 120.200 0.006 0.000 1.187 275 E HA -0.112 4.238 4.350 0.000 0.000 0.210 275 E C 0.451 177.056 176.600 0.009 0.000 1.048 275 E CA 0.909 57.311 56.400 0.004 0.000 0.985 275 E CB -0.416 29.285 29.700 0.002 0.000 4.809 275 E HN 0.694 nan 8.360 nan 0.000 0.633 276 T N -2.928 111.636 114.554 0.017 0.000 2.958 276 T HA 0.390 4.740 4.350 0.000 0.000 0.256 276 T C 1.586 176.301 174.700 0.026 0.000 0.983 276 T CA 0.976 63.089 62.100 0.022 0.000 0.924 276 T CB 1.192 70.082 68.868 0.035 0.000 1.136 276 T HN 0.567 nan 8.240 nan 0.000 0.506 277 G N 1.956 110.771 108.800 0.025 0.000 2.184 277 G HA2 -0.222 3.738 3.960 0.000 0.000 0.264 277 G HA3 -0.222 3.738 3.960 0.000 0.000 0.264 277 G C -0.278 174.644 174.900 0.036 0.000 0.975 277 G CA 0.191 45.309 45.100 0.029 0.000 0.642 277 G HN 0.619 nan 8.290 nan 0.000 0.536 278 D N 0.172 120.595 120.400 0.039 0.000 2.443 278 D HA 0.275 4.915 4.640 0.000 0.000 0.239 278 D C 1.081 177.407 176.300 0.044 0.000 1.136 278 D CA 0.240 54.266 54.000 0.043 0.000 0.879 278 D CB 0.770 41.600 40.800 0.050 0.000 1.195 278 D HN 0.308 nan 8.370 nan 0.000 0.443 279 I N 2.135 122.733 120.570 0.045 0.000 2.312 279 I HA -0.036 4.134 4.170 0.000 0.000 0.291 279 I C 1.577 177.722 176.117 0.048 0.000 1.031 279 I CA -0.418 60.912 61.300 0.051 0.000 1.293 279 I CB 1.322 39.350 38.000 0.047 0.000 1.403 279 I HN 0.228 nan 8.210 nan 0.000 0.484 280 V N 5.300 125.247 119.914 0.054 0.000 3.431 280 V HA 0.359 4.479 4.120 0.000 0.000 0.253 280 V C 0.641 176.798 176.094 0.106 0.000 1.184 280 V CA 0.507 62.843 62.300 0.059 0.000 1.104 280 V CB 0.037 31.879 31.823 0.032 0.000 0.799 280 V HN 0.513 nan 8.190 nan 0.000 0.462 281 I N 1.769 122.394 120.570 0.091 0.000 2.534 281 I HA 0.599 4.769 4.170 0.000 0.000 0.288 281 I C -0.549 175.547 176.117 -0.035 0.000 1.077 281 I CA -0.174 61.159 61.300 0.055 0.000 1.051 281 I CB 2.308 40.392 38.000 0.140 0.000 1.234 281 I HN 0.342 nan 8.210 nan 0.000 0.425 282 S N 3.902 119.535 115.700 -0.112 0.000 2.667 282 S HA 0.498 4.968 4.470 0.000 0.000 0.292 282 S C -0.028 174.452 174.600 -0.200 0.000 1.126 282 S CA -0.755 57.369 58.200 -0.126 0.000 0.881 282 S CB 1.900 65.061 63.200 -0.066 0.000 1.132 282 S HN 0.706 nan 8.310 nan 0.000 0.492 283 N N 0.059 118.658 118.700 -0.170 0.000 2.708 283 N HA -0.183 4.557 4.740 0.000 0.000 0.251 283 N C 0.066 175.460 175.510 -0.194 0.000 1.017 283 N CA 1.075 54.039 53.050 -0.143 0.000 0.742 283 N CB -1.591 36.841 38.487 -0.091 0.000 0.943 283 N HN 1.008 nan 8.380 nan 0.000 0.539 284 A N 0.005 122.579 122.820 -0.410 0.000 2.269 284 A HA 0.833 5.154 4.320 0.000 0.000 0.327 284 A C -0.122 177.212 177.584 -0.417 0.000 1.112 284 A CA -0.378 51.265 52.037 -0.657 0.000 0.865 284 A CB 1.092 19.218 19.000 -1.456 0.000 1.227 284 A HN 0.460 nan 8.150 nan 0.000 0.498 285 Y N -3.022 117.114 120.300 -0.274 0.000 2.779 285 Y HA 0.623 5.173 4.550 0.000 0.000 0.340 285 Y C -1.433 174.506 175.900 0.065 0.000 1.252 285 Y CA -1.222 56.845 58.100 -0.056 0.000 1.072 285 Y CB 0.901 39.170 38.460 -0.317 0.000 1.343 285 Y HN 1.285 nan 8.280 nan 0.000 0.450 286 V N 1.813 121.835 119.914 0.180 0.000 2.752 286 V HA 0.503 4.623 4.120 0.000 0.000 0.302 286 V C -1.902 174.128 176.094 -0.108 0.000 1.133 286 V CA -0.468 61.757 62.300 -0.125 0.000 0.919 286 V CB 1.773 33.367 31.823 -0.382 0.000 1.026 286 V HN 0.874 nan 8.190 nan 0.000 0.429 287 D N 6.477 126.807 120.400 -0.116 0.000 2.249 287 D HA 0.549 5.189 4.640 0.000 0.000 0.246 287 D C -0.126 176.045 176.300 -0.215 0.000 1.114 287 D CA 0.203 54.132 54.000 -0.118 0.000 0.854 287 D CB 1.991 42.771 40.800 -0.033 0.000 1.132 287 D HN 0.566 nan 8.370 nan 0.000 0.461 288 L N 0.963 122.092 121.223 -0.155 0.000 2.331 288 L HA 0.680 5.020 4.340 0.000 0.000 0.268 288 L C 0.825 177.661 176.870 -0.057 0.000 1.015 288 L CA -1.077 53.693 54.840 -0.118 0.000 0.807 288 L CB 1.200 43.213 42.059 -0.078 0.000 1.293 288 L HN 0.314 nan 8.230 nan 0.000 0.451 289 A N 0.000 122.806 122.820 -0.024 0.000 2.254 289 A HA 0.000 4.320 4.320 0.000 0.000 0.244 289 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 289 A CB 0.000 19.007 19.000 0.012 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486