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 2gd1_1_P DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.571 177.584 -0.022 0.000 1.274 0 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 0 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 1 V N 4.468 124.364 119.914 -0.031 0.000 2.427 1 V HA 0.364 4.485 4.120 0.001 0.000 0.268 1 V C -0.660 175.409 176.094 -0.042 0.000 1.046 1 V CA -0.411 61.867 62.300 -0.036 0.000 0.970 1 V CB 0.820 32.616 31.823 -0.044 0.000 1.001 1 V HN 0.352 nan 8.190 nan 0.000 0.476 2 K N 6.319 126.698 120.400 -0.035 0.000 2.276 2 K HA 0.482 4.802 4.320 0.001 0.000 0.285 2 K C -0.787 175.774 176.600 -0.064 0.000 1.062 2 K CA -0.390 55.878 56.287 -0.031 0.000 0.918 2 K CB 1.756 34.252 32.500 -0.005 0.000 1.055 2 K HN 0.433 nan 8.250 nan 0.000 0.477 3 V N 1.480 121.348 119.914 -0.077 0.000 2.715 3 V HA 0.578 4.698 4.120 0.001 0.000 0.310 3 V C 0.362 176.373 176.094 -0.137 0.000 1.054 3 V CA -0.790 61.431 62.300 -0.133 0.000 0.928 3 V CB 2.095 33.854 31.823 -0.106 0.000 1.007 3 V HN 0.947 nan 8.190 nan 0.000 0.437 4 G N 3.363 111.966 108.800 -0.328 0.000 2.495 4 G HA2 0.754 4.714 3.960 0.001 0.000 0.318 4 G HA3 0.754 4.714 3.960 0.001 0.000 0.318 4 G C -1.200 173.510 174.900 -0.316 0.000 1.257 4 G CA -0.563 44.287 45.100 -0.416 0.000 0.962 4 G HN 0.582 nan 8.290 nan 0.000 0.483 5 I N 1.657 122.223 120.570 -0.006 0.000 2.362 5 I HA 0.200 4.371 4.170 0.001 0.000 0.289 5 I C -0.589 175.635 176.117 0.179 0.000 0.994 5 I CA -0.897 60.448 61.300 0.075 0.000 1.158 5 I CB 2.011 40.131 38.000 0.200 0.000 1.315 5 I HN 0.305 nan 8.210 nan 0.000 0.451 6 N N 5.021 123.807 118.700 0.143 0.000 2.439 6 N HA 0.557 5.297 4.740 0.001 0.000 0.249 6 N C -0.231 175.434 175.510 0.257 0.000 1.003 6 N CA 0.401 53.613 53.050 0.269 0.000 0.942 6 N CB 1.055 39.723 38.487 0.302 0.000 1.115 6 N HN 0.864 nan 8.380 nan 0.000 0.505 7 G N 2.624 111.580 108.800 0.259 0.000 3.322 7 G HA2 -0.188 3.772 3.960 0.001 0.000 0.686 7 G HA3 -0.188 3.772 3.960 0.001 0.000 0.686 7 G C -0.781 174.313 174.900 0.323 0.000 1.015 7 G CA -0.795 44.452 45.100 0.244 0.000 0.826 7 G HN 0.450 nan 8.290 nan 0.000 0.538 8 F N 3.694 123.685 119.950 0.068 0.000 2.975 8 F HA 0.520 5.048 4.527 0.001 0.000 0.311 8 F C 1.285 177.109 175.800 0.040 0.000 1.239 8 F CA -0.315 57.707 58.000 0.038 0.000 1.282 8 F CB 0.209 39.208 39.000 -0.002 0.000 1.071 8 F HN 0.741 nan 8.300 nan 0.000 0.516 9 G N 0.550 109.402 108.800 0.087 0.000 2.509 9 G HA2 0.175 4.135 3.960 0.001 0.000 0.269 9 G HA3 0.175 4.135 3.960 0.001 0.000 0.269 9 G C 1.151 176.020 174.900 -0.053 0.000 1.416 9 G CA -0.537 44.575 45.100 0.020 0.000 1.052 9 G HN 0.266 nan 8.290 nan 0.000 0.542 10 R N -0.922 119.573 120.500 -0.008 0.000 2.115 10 R HA -0.147 4.193 4.340 0.001 0.000 0.239 10 R C 2.496 178.800 176.300 0.005 0.000 1.133 10 R CA 1.794 57.895 56.100 0.002 0.000 0.935 10 R CB -0.636 29.699 30.300 0.058 0.000 0.853 10 R HN 0.496 nan 8.270 nan 0.000 0.433 11 I N 0.295 120.895 120.570 0.052 0.000 2.179 11 I HA -0.189 3.982 4.170 0.001 0.000 0.242 11 I C 2.691 178.843 176.117 0.059 0.000 1.088 11 I CA 1.531 62.883 61.300 0.087 0.000 1.357 11 I CB -0.975 37.109 38.000 0.141 0.000 1.051 11 I HN 0.340 nan 8.210 nan 0.000 0.409 12 G N 0.956 109.792 108.800 0.061 0.000 2.491 12 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 12 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 12 G C 1.808 176.685 174.900 -0.039 0.000 1.180 12 G CA 0.677 45.850 45.100 0.122 0.000 0.774 12 G HN 0.286 nan 8.290 nan 0.000 0.562 13 R N 0.223 120.469 120.500 -0.423 0.000 2.083 13 R HA -0.091 4.250 4.340 0.001 0.000 0.237 13 R C 2.506 178.714 176.300 -0.153 0.000 1.137 13 R CA 1.455 57.209 56.100 -0.577 0.000 0.951 13 R CB -0.360 29.542 30.300 -0.663 0.000 0.851 13 R HN 0.317 nan 8.270 nan 0.000 0.434 14 N N 0.273 118.916 118.700 -0.094 0.000 2.142 14 N HA -0.116 4.625 4.740 0.001 0.000 0.186 14 N C 1.943 177.416 175.510 -0.061 0.000 1.023 14 N CA 1.079 54.076 53.050 -0.089 0.000 0.852 14 N CB -0.342 38.091 38.487 -0.090 0.000 0.998 14 N HN 0.022 nan 8.380 nan 0.000 0.424 15 V N 1.443 121.353 119.914 -0.006 0.000 2.287 15 V HA -0.232 3.888 4.120 0.001 0.000 0.248 15 V C 2.051 178.142 176.094 -0.005 0.000 1.053 15 V CA 1.390 63.673 62.300 -0.027 0.000 1.027 15 V CB -0.707 31.125 31.823 0.016 0.000 0.646 15 V HN 0.144 nan 8.190 nan 0.000 0.447 16 F N 1.064 121.002 119.950 -0.019 0.000 2.065 16 F HA -0.253 4.274 4.527 0.000 0.000 0.298 16 F C 2.655 178.438 175.800 -0.028 0.000 1.112 16 F CA 2.077 60.102 58.000 0.042 0.000 1.212 16 F CB -0.256 38.863 39.000 0.199 0.000 0.975 16 F HN -0.039 nan 8.300 nan 0.000 0.476 17 R N 0.037 120.612 120.500 0.125 0.000 2.083 17 R HA -0.175 4.165 4.340 0.001 0.000 0.237 17 R C 2.465 178.675 176.300 -0.149 0.000 1.137 17 R CA 1.306 57.409 56.100 0.005 0.000 0.951 17 R CB -0.971 29.333 30.300 0.006 0.000 0.851 17 R HN 0.427 nan 8.270 nan 0.000 0.434 18 A N 1.282 123.948 122.820 -0.256 0.000 1.883 18 A HA -0.180 4.140 4.320 0.001 0.000 0.217 18 A C 2.381 179.768 177.584 -0.330 0.000 1.186 18 A CA 1.897 53.633 52.037 -0.502 0.000 0.624 18 A CB -0.764 17.777 19.000 -0.765 0.000 0.822 18 A HN 0.431 nan 8.150 nan 0.000 0.444 19 A N -0.466 122.183 122.820 -0.285 0.000 1.972 19 A HA -0.023 4.297 4.320 0.001 0.000 0.219 19 A C 2.096 179.528 177.584 -0.253 0.000 1.169 19 A CA 1.354 53.237 52.037 -0.256 0.000 0.635 19 A CB -0.602 18.244 19.000 -0.257 0.000 0.810 19 A HN 0.495 nan 8.150 nan 0.000 0.446 20 L N -0.823 120.221 121.223 -0.299 0.000 2.129 20 L HA -0.216 4.125 4.340 0.001 0.000 0.212 20 L C 1.796 178.589 176.870 -0.127 0.000 1.087 20 L CA 1.660 56.360 54.840 -0.232 0.000 0.757 20 L CB -0.345 41.593 42.059 -0.201 0.000 0.896 20 L HN 0.416 nan 8.230 nan 0.000 0.434 21 K N -0.677 119.666 120.400 -0.096 0.000 2.476 21 K HA 0.048 4.368 4.320 0.001 0.000 0.196 21 K C 0.249 176.827 176.600 -0.037 0.000 1.025 21 K CA -0.101 56.161 56.287 -0.040 0.000 1.138 21 K CB -0.033 32.476 32.500 0.014 0.000 0.860 21 K HN 0.072 nan 8.250 nan 0.000 0.515 22 N N 1.067 119.729 118.700 -0.064 0.000 2.524 22 N HA 0.166 4.907 4.740 0.001 0.000 0.261 22 N C -2.336 173.139 175.510 -0.058 0.000 0.998 22 N CA -2.168 50.851 53.050 -0.051 0.000 0.915 22 N CB 1.741 40.192 38.487 -0.060 0.000 1.187 22 N HN -0.208 nan 8.380 nan 0.000 0.507 23 P HA 0.011 nan 4.420 nan 0.000 0.220 23 P C 0.153 177.430 177.300 -0.038 0.000 1.148 23 P CA 0.915 63.992 63.100 -0.038 0.000 0.803 23 P CB 0.495 32.180 31.700 -0.026 0.000 0.782 24 D N -0.485 119.894 120.400 -0.035 0.000 2.363 24 D HA 0.042 4.683 4.640 0.001 0.000 0.226 24 D C 1.041 177.315 176.300 -0.045 0.000 1.020 24 D CA 0.406 54.386 54.000 -0.034 0.000 0.892 24 D CB -0.136 40.649 40.800 -0.026 0.000 0.900 24 D HN 0.337 nan 8.370 nan 0.000 0.531 25 I N -1.769 118.765 120.570 -0.060 0.000 2.740 25 I HA 0.482 4.652 4.170 0.001 0.000 0.303 25 I C -1.155 174.914 176.117 -0.080 0.000 1.044 25 I CA -0.937 60.320 61.300 -0.072 0.000 1.064 25 I CB 2.950 40.899 38.000 -0.084 0.000 1.249 25 I HN -0.334 nan 8.210 nan 0.000 0.433 26 E N 5.305 125.463 120.200 -0.071 0.000 2.302 26 E HA 0.408 4.758 4.350 0.001 0.000 0.263 26 E C -1.844 174.728 176.600 -0.046 0.000 0.897 26 E CA -0.754 55.609 56.400 -0.061 0.000 0.809 26 E CB 2.055 31.735 29.700 -0.033 0.000 1.270 26 E HN 0.626 nan 8.360 nan 0.000 0.410 27 V N 5.574 125.458 119.914 -0.050 0.000 2.427 27 V HA 0.044 4.165 4.120 0.001 0.000 0.268 27 V C 1.230 177.375 176.094 0.086 0.000 1.046 27 V CA 0.067 62.387 62.300 0.033 0.000 0.970 27 V CB 0.892 32.778 31.823 0.105 0.000 1.001 27 V HN 0.726 nan 8.190 nan 0.000 0.476 28 V N 2.827 122.790 119.914 0.081 0.000 3.307 28 V HA 0.713 4.833 4.120 0.001 0.000 0.253 28 V C 0.636 176.804 176.094 0.123 0.000 1.149 28 V CA 1.050 63.407 62.300 0.095 0.000 1.112 28 V CB 0.335 32.206 31.823 0.081 0.000 0.777 28 V HN 0.999 nan 8.190 nan 0.000 0.464 29 A N -0.117 122.800 122.820 0.162 0.000 2.605 29 A HA 0.748 5.069 4.320 0.001 0.000 0.294 29 A C -0.968 176.723 177.584 0.178 0.000 1.062 29 A CA 0.104 52.241 52.037 0.166 0.000 0.682 29 A CB 1.667 20.802 19.000 0.225 0.000 1.278 29 A HN 1.511 nan 8.150 nan 0.000 0.410 30 V N -0.258 119.677 119.914 0.035 0.000 2.960 30 V HA 0.937 5.057 4.120 0.001 0.000 0.315 30 V C -0.816 175.296 176.094 0.031 0.000 1.087 30 V CA -0.848 61.432 62.300 -0.033 0.000 0.982 30 V CB 2.057 33.578 31.823 -0.504 0.000 1.039 30 V HN 1.129 nan 8.190 nan 0.000 0.437 31 N N 1.553 120.318 118.700 0.108 0.000 2.448 31 N HA 0.675 5.415 4.740 0.001 0.000 0.279 31 N C -1.629 173.946 175.510 0.108 0.000 1.025 31 N CA -0.113 52.994 53.050 0.096 0.000 0.898 31 N CB 1.742 40.334 38.487 0.174 0.000 1.303 31 N HN 1.102 nan 8.380 nan 0.000 0.495 32 D N 2.328 122.766 120.400 0.063 0.000 2.769 32 D HA 0.214 4.854 4.640 0.001 0.000 0.219 32 D C 0.005 176.342 176.300 0.061 0.000 1.245 32 D CA -0.533 53.521 54.000 0.090 0.000 0.801 32 D CB 0.996 41.862 40.800 0.109 0.000 1.598 32 D HN 0.179 nan 8.370 nan 0.000 0.485 33 L N 1.460 122.725 121.223 0.070 0.000 2.395 33 L HA 0.152 4.492 4.340 0.001 0.000 0.218 33 L C 1.097 177.996 176.870 0.047 0.000 1.130 33 L CA 1.113 55.983 54.840 0.050 0.000 0.826 33 L CB -1.581 40.509 42.059 0.051 0.000 0.941 33 L HN 0.513 nan 8.230 nan 0.000 0.451 37 A N 2.236 125.073 122.820 0.027 0.000 2.024 37 A HA -0.204 4.117 4.320 0.001 0.000 0.220 37 A C 1.645 179.259 177.584 0.050 0.000 1.164 37 A CA 1.997 54.050 52.037 0.026 0.000 0.643 37 A CB -0.905 18.097 19.000 0.003 0.000 0.806 37 A HN 0.657 nan 8.150 nan 0.000 0.451 38 N N -0.780 117.950 118.700 0.050 0.000 2.135 38 N HA -0.084 4.656 4.740 0.001 0.000 0.186 38 N C 1.632 177.199 175.510 0.095 0.000 1.027 38 N CA 1.809 54.898 53.050 0.064 0.000 0.849 38 N CB -0.330 38.182 38.487 0.042 0.000 1.002 38 N HN 0.394 nan 8.380 nan 0.000 0.425 39 T N 1.061 115.663 114.554 0.080 0.000 2.821 39 T HA -0.009 4.342 4.350 0.001 0.000 0.267 39 T C 1.857 176.644 174.700 0.146 0.000 1.046 39 T CA 0.798 62.960 62.100 0.103 0.000 1.139 39 T CB -0.239 68.672 68.868 0.072 0.000 0.871 39 T HN 0.136 nan 8.240 nan 0.000 0.454 40 L N 0.702 122.007 121.223 0.137 0.000 2.156 40 L HA 0.077 4.417 4.340 0.001 0.000 0.208 40 L C 3.047 180.012 176.870 0.158 0.000 1.095 40 L CA 0.899 55.848 54.840 0.181 0.000 0.770 40 L CB -0.695 41.497 42.059 0.223 0.000 0.914 40 L HN 0.209 nan 8.230 nan 0.000 0.439 41 A N -0.376 122.518 122.820 0.124 0.000 1.930 41 A HA -0.269 4.051 4.320 0.001 0.000 0.217 41 A C 2.118 179.751 177.584 0.082 0.000 1.175 41 A CA 1.781 53.870 52.037 0.087 0.000 0.627 41 A CB -0.744 18.299 19.000 0.071 0.000 0.815 41 A HN 0.477 nan 8.150 nan 0.000 0.443 42 H N -0.017 119.099 119.070 0.076 0.000 2.293 42 H HA 0.026 4.582 4.556 0.000 0.000 0.300 42 H C 1.696 177.103 175.328 0.132 0.000 1.082 42 H CA 1.987 58.116 56.048 0.135 0.000 1.308 42 H CB -0.203 29.641 29.762 0.137 0.000 1.375 42 H HN 0.344 nan 8.280 nan 0.000 0.495 43 L N -0.183 121.126 121.223 0.142 0.000 2.275 43 L HA -0.085 4.255 4.340 0.001 0.000 0.215 43 L C 2.170 179.010 176.870 -0.050 0.000 1.119 43 L CA 0.412 55.285 54.840 0.056 0.000 0.790 43 L CB -0.215 41.893 42.059 0.081 0.000 0.919 43 L HN 0.322 nan 8.230 nan 0.000 0.443 44 L N -0.420 120.763 121.223 -0.067 0.000 2.095 44 L HA -0.080 4.260 4.340 0.001 0.000 0.204 44 L C 2.498 179.283 176.870 -0.141 0.000 1.080 44 L CA 1.666 56.440 54.840 -0.111 0.000 0.759 44 L CB -0.467 41.557 42.059 -0.058 0.000 0.914 44 L HN -0.037 nan 8.230 nan 0.000 0.439 45 K N -0.558 119.695 120.400 -0.245 0.000 2.025 45 K HA -0.059 4.261 4.320 0.001 0.000 0.207 45 K C -0.314 175.853 176.600 -0.722 0.000 1.049 45 K CA 1.130 57.104 56.287 -0.521 0.000 0.933 45 K CB -0.165 31.905 32.500 -0.716 0.000 0.714 45 K HN 0.287 nan 8.250 nan 0.000 0.438 46 Y N 0.349 120.545 120.300 -0.174 0.000 2.364 46 Y HA 0.335 4.886 4.550 0.001 0.000 0.340 46 Y C -0.229 175.628 175.900 -0.072 0.000 0.975 46 Y CA -1.403 56.617 58.100 -0.133 0.000 1.089 46 Y CB 1.624 39.952 38.460 -0.220 0.000 1.192 46 Y HN -0.072 nan 8.280 nan 0.000 0.454 47 D N 0.747 121.218 120.400 0.119 0.000 2.780 47 D HA 0.235 4.876 4.640 0.001 0.000 0.242 47 D C -0.118 176.227 176.300 0.076 0.000 1.135 47 D CA -0.232 53.827 54.000 0.098 0.000 0.859 47 D CB 2.292 43.169 40.800 0.129 0.000 1.530 47 D HN 0.538 nan 8.370 nan 0.000 0.493 48 S N 1.429 117.155 115.700 0.045 0.000 2.489 48 S HA -0.014 4.456 4.470 0.001 0.000 0.228 48 S C 1.602 176.176 174.600 -0.044 0.000 0.995 48 S CA 0.231 58.441 58.200 0.017 0.000 0.934 48 S CB 0.523 63.740 63.200 0.028 0.000 0.771 48 S HN 0.408 nan 8.310 nan 0.000 0.522 49 V N 0.317 120.159 119.914 -0.119 0.000 2.721 49 V HA 0.071 4.191 4.120 0.001 0.000 0.236 49 V C 1.538 177.452 176.094 -0.299 0.000 1.116 49 V CA 0.663 62.783 62.300 -0.299 0.000 1.148 49 V CB -0.419 31.075 31.823 -0.547 0.000 0.886 49 V HN 0.431 nan 8.190 nan 0.000 0.490 50 H N 0.733 119.812 119.070 0.015 0.000 2.551 50 H HA 0.355 4.912 4.556 0.002 0.000 0.266 50 H C 1.363 176.701 175.328 0.016 0.000 0.977 50 H CA 0.877 56.934 56.048 0.016 0.000 1.163 50 H CB -0.167 29.608 29.762 0.021 0.000 1.381 50 H HN 0.507 nan 8.280 nan 0.000 0.581 51 G N 1.527 110.383 108.800 0.094 0.000 2.698 51 G HA2 -0.293 3.667 3.960 0.001 0.000 0.233 51 G HA3 -0.293 3.667 3.960 0.001 0.000 0.233 51 G C -0.368 174.575 174.900 0.073 0.000 1.352 51 G CA -0.590 44.558 45.100 0.079 0.000 0.879 51 G HN 0.385 nan 8.290 nan 0.000 0.567 52 R N -0.595 119.940 120.500 0.060 0.000 2.442 52 R HA 0.354 4.694 4.340 0.001 0.000 0.291 52 R C 0.634 176.904 176.300 -0.052 0.000 1.069 52 R CA -0.523 55.563 56.100 -0.023 0.000 1.022 52 R CB 0.703 31.007 30.300 0.007 0.000 0.976 52 R HN 0.611 nan 8.270 nan 0.000 0.443 53 L N 2.304 123.462 121.223 -0.108 0.000 2.455 53 L HA 0.016 4.356 4.340 0.001 0.000 0.272 53 L C -0.069 176.773 176.870 -0.047 0.000 1.174 53 L CA 0.294 55.103 54.840 -0.051 0.000 0.869 53 L CB 0.626 42.661 42.059 -0.039 0.000 1.130 53 L HN 0.497 nan 8.230 nan 0.000 0.474 54 D N 4.678 125.070 120.400 -0.013 0.000 2.517 54 D HA 0.591 5.231 4.640 0.001 0.000 0.220 54 D C -0.854 175.446 176.300 0.001 0.000 1.158 54 D CA 0.522 54.517 54.000 -0.008 0.000 0.992 54 D CB 0.045 40.846 40.800 0.001 0.000 1.058 54 D HN 0.836 nan 8.370 nan 0.000 0.516 55 A N 2.874 125.692 122.820 -0.003 0.000 2.585 55 A HA 0.318 4.639 4.320 0.001 0.000 0.299 55 A C -0.773 176.815 177.584 0.007 0.000 1.047 55 A CA -0.865 51.182 52.037 0.016 0.000 0.723 55 A CB 0.795 19.822 19.000 0.046 0.000 1.275 55 A HN 0.328 nan 8.150 nan 0.000 0.408 56 E N 0.757 120.968 120.200 0.018 0.000 2.257 56 E HA 0.473 4.824 4.350 0.001 0.000 0.278 56 E C -0.958 175.658 176.600 0.027 0.000 1.049 56 E CA -0.070 56.340 56.400 0.016 0.000 0.876 56 E CB 0.950 30.661 29.700 0.020 0.000 1.035 56 E HN 0.428 nan 8.360 nan 0.000 0.419 57 V N 3.871 123.793 119.914 0.013 0.000 2.540 57 V HA 0.426 4.546 4.120 0.001 0.000 0.302 57 V C -0.291 175.816 176.094 0.023 0.000 1.035 57 V CA -0.446 61.866 62.300 0.020 0.000 0.873 57 V CB 1.657 33.478 31.823 -0.004 0.000 0.992 57 V HN 0.797 nan 8.190 nan 0.000 0.428 58 S N 3.458 119.175 115.700 0.029 0.000 2.671 58 S HA 0.823 5.294 4.470 0.001 0.000 0.277 58 S C -1.186 173.430 174.600 0.027 0.000 1.165 58 S CA -0.842 57.377 58.200 0.032 0.000 0.822 58 S CB 1.978 65.197 63.200 0.031 0.000 1.150 58 S HN 0.363 nan 8.310 nan 0.000 0.479 59 V N 2.102 122.033 119.914 0.028 0.000 2.483 59 V HA 0.589 4.709 4.120 0.001 0.000 0.295 59 V C -0.489 175.615 176.094 0.017 0.000 1.035 59 V CA -0.667 61.646 62.300 0.021 0.000 0.896 59 V CB 1.558 33.397 31.823 0.027 0.000 0.986 59 V HN 0.958 nan 8.190 nan 0.000 0.447 60 N N 3.196 121.902 118.700 0.010 0.000 2.716 60 N HA 0.376 5.116 4.740 0.001 0.000 0.253 60 N C 0.519 176.031 175.510 0.004 0.000 1.170 60 N CA 0.821 53.876 53.050 0.009 0.000 0.807 60 N CB 1.464 39.956 38.487 0.009 0.000 1.183 60 N HN 0.954 nan 8.380 nan 0.000 0.524 61 G N 3.654 112.457 108.800 0.005 0.000 2.889 61 G HA2 -0.366 3.594 3.960 0.001 0.000 0.308 61 G HA3 -0.366 3.594 3.960 0.001 0.000 0.308 61 G C 0.603 175.502 174.900 -0.001 0.000 1.248 61 G CA 0.334 45.435 45.100 0.002 0.000 0.982 61 G HN 0.585 nan 8.290 nan 0.000 0.571 62 N N 1.673 120.369 118.700 -0.007 0.000 2.254 62 N HA 0.078 4.818 4.740 0.001 0.000 0.190 62 N C -0.029 175.468 175.510 -0.021 0.000 1.107 62 N CA -0.036 53.007 53.050 -0.012 0.000 0.869 62 N CB 0.085 38.562 38.487 -0.017 0.000 0.983 62 N HN 0.408 nan 8.380 nan 0.000 0.487 63 N N 0.518 119.207 118.700 -0.018 0.000 2.459 63 N HA 0.397 5.138 4.740 0.001 0.000 0.288 63 N C -0.494 175.002 175.510 -0.024 0.000 1.186 63 N CA -0.341 52.693 53.050 -0.028 0.000 0.917 63 N CB 1.618 40.094 38.487 -0.019 0.000 1.219 63 N HN -0.060 nan 8.380 nan 0.000 0.525 64 L N 0.454 121.653 121.223 -0.040 0.000 2.360 64 L HA 0.532 4.872 4.340 0.001 0.000 0.271 64 L C -0.388 176.483 176.870 0.002 0.000 1.057 64 L CA -0.935 53.888 54.840 -0.029 0.000 0.803 64 L CB 1.324 43.336 42.059 -0.079 0.000 1.207 64 L HN 0.046 nan 8.230 nan 0.000 0.445 65 V N 3.076 123.003 119.914 0.021 0.000 2.407 65 V HA 0.374 4.494 4.120 0.001 0.000 0.291 65 V C -0.353 175.777 176.094 0.061 0.000 1.018 65 V CA -0.544 61.779 62.300 0.038 0.000 0.842 65 V CB 1.936 33.778 31.823 0.030 0.000 0.996 65 V HN 0.402 nan 8.190 nan 0.000 0.426 66 V N 4.230 124.202 119.914 0.096 0.000 2.407 66 V HA 0.444 4.565 4.120 0.001 0.000 0.291 66 V C 0.410 176.562 176.094 0.097 0.000 1.018 66 V CA -0.768 61.609 62.300 0.128 0.000 0.842 66 V CB 1.035 33.020 31.823 0.270 0.000 0.996 66 V HN 1.038 nan 8.190 nan 0.000 0.426 67 N N 4.076 122.815 118.700 0.065 0.000 2.738 67 N HA -0.235 4.506 4.740 0.001 0.000 0.249 67 N C 1.108 176.638 175.510 0.034 0.000 1.047 67 N CA 0.682 53.757 53.050 0.042 0.000 0.707 67 N CB -0.754 37.753 38.487 0.034 0.000 0.937 67 N HN 1.357 nan 8.380 nan 0.000 0.545 68 G N -0.946 107.874 108.800 0.034 0.000 3.079 68 G HA2 -0.335 3.625 3.960 0.001 0.000 0.214 68 G HA3 -0.335 3.625 3.960 0.001 0.000 0.214 68 G C 0.048 174.967 174.900 0.031 0.000 1.335 68 G CA 0.389 45.505 45.100 0.027 0.000 0.822 68 G HN 0.234 nan 8.290 nan 0.000 0.545 69 K N 2.046 122.470 120.400 0.039 0.000 2.295 69 K HA 0.425 4.745 4.320 0.001 0.000 0.270 69 K C 0.064 176.697 176.600 0.054 0.000 1.011 69 K CA -0.078 56.236 56.287 0.045 0.000 0.953 69 K CB 1.399 33.931 32.500 0.054 0.000 0.956 69 K HN 0.628 nan 8.250 nan 0.000 0.477 70 E N 3.160 123.387 120.200 0.045 0.000 2.133 70 E HA 0.212 4.562 4.350 0.001 0.000 0.274 70 E C -0.634 175.992 176.600 0.043 0.000 0.930 70 E CA -0.620 55.803 56.400 0.038 0.000 0.770 70 E CB 0.646 30.360 29.700 0.024 0.000 1.104 70 E HN 0.287 nan 8.360 nan 0.000 0.403 71 I N 5.834 126.428 120.570 0.040 0.000 2.315 71 I HA 0.272 4.442 4.170 0.001 0.000 0.291 71 I C 0.270 176.382 176.117 -0.009 0.000 1.006 71 I CA -0.663 60.657 61.300 0.034 0.000 1.265 71 I CB 0.550 38.566 38.000 0.027 0.000 1.387 71 I HN 0.583 nan 8.210 nan 0.000 0.475 72 I N 6.225 126.797 120.570 0.003 0.000 2.496 72 I HA 0.126 4.296 4.170 0.001 0.000 0.285 72 I C 0.166 176.254 176.117 -0.049 0.000 1.080 72 I CA -0.168 61.122 61.300 -0.017 0.000 1.404 72 I CB 1.000 38.999 38.000 -0.002 0.000 1.403 72 I HN 0.237 nan 8.210 nan 0.000 0.539 73 V N 7.104 126.975 119.914 -0.071 0.000 2.435 73 V HA 0.356 4.476 4.120 0.001 0.000 0.290 73 V C 0.104 176.154 176.094 -0.072 0.000 1.030 73 V CA -0.753 61.489 62.300 -0.098 0.000 0.881 73 V CB 1.417 33.173 31.823 -0.112 0.000 0.983 73 V HN 0.651 nan 8.190 nan 0.000 0.445 74 K N 2.618 122.975 120.400 -0.072 0.000 2.185 74 K HA 0.876 5.197 4.320 0.001 0.000 0.240 74 K C -0.358 176.217 176.600 -0.043 0.000 0.983 74 K CA -0.592 55.648 56.287 -0.079 0.000 0.873 74 K CB 2.067 34.483 32.500 -0.140 0.000 1.118 74 K HN 0.735 nan 8.250 nan 0.000 0.441 75 A N 2.183 124.980 122.820 -0.039 0.000 3.370 75 A HA 0.221 4.542 4.320 0.001 0.000 0.295 75 A C -1.155 176.423 177.584 -0.009 0.000 1.030 75 A CA -0.610 51.422 52.037 -0.008 0.000 0.883 75 A CB 0.312 19.311 19.000 -0.003 0.000 1.191 75 A HN 0.462 nan 8.150 nan 0.000 0.507 76 E N 0.278 120.473 120.200 -0.008 0.000 2.166 76 E HA 0.350 4.701 4.350 0.001 0.000 0.275 76 E C 0.497 177.126 176.600 0.049 0.000 0.941 76 E CA -0.549 55.846 56.400 -0.009 0.000 0.784 76 E CB 1.917 31.581 29.700 -0.059 0.000 1.115 76 E HN 0.546 nan 8.360 nan 0.000 0.399 77 R N 1.006 121.538 120.500 0.054 0.000 2.246 77 R HA 0.033 4.374 4.340 0.001 0.000 0.199 77 R C -0.117 176.261 176.300 0.131 0.000 0.984 77 R CA 0.532 56.693 56.100 0.102 0.000 1.015 77 R CB 0.554 30.896 30.300 0.069 0.000 0.930 77 R HN 0.331 nan 8.270 nan 0.000 0.475 78 D N -0.522 119.903 120.400 0.042 0.000 2.505 78 D HA 0.151 4.791 4.640 0.001 0.000 0.250 78 D C -2.052 174.165 176.300 -0.138 0.000 1.164 78 D CA -2.103 51.873 54.000 -0.040 0.000 0.870 78 D CB 2.081 42.857 40.800 -0.040 0.000 1.160 78 D HN -0.121 nan 8.370 nan 0.000 0.549 79 P HA -0.121 nan 4.420 nan 0.000 0.219 79 P C 1.158 178.286 177.300 -0.287 0.000 1.146 79 P CA 0.628 63.502 63.100 -0.376 0.000 0.808 79 P CB 0.706 31.877 31.700 -0.882 0.000 0.779 80 E N 0.355 120.412 120.200 -0.238 0.000 2.097 80 E HA -0.183 4.167 4.350 0.001 0.000 0.196 80 E C 1.245 177.766 176.600 -0.132 0.000 1.000 80 E CA 1.157 57.463 56.400 -0.157 0.000 0.804 80 E CB -0.949 28.682 29.700 -0.116 0.000 0.740 80 E HN 0.512 nan 8.360 nan 0.000 0.454 81 N N 0.146 118.762 118.700 -0.140 0.000 2.434 81 N HA 0.048 4.788 4.740 0.001 0.000 0.196 81 N C 1.368 176.750 175.510 -0.212 0.000 1.183 81 N CA -0.281 52.685 53.050 -0.140 0.000 0.849 81 N CB 0.167 38.588 38.487 -0.109 0.000 0.992 81 N HN 0.056 nan 8.380 nan 0.000 0.460 82 L N 0.664 121.702 121.223 -0.307 0.000 2.395 82 L HA 0.111 4.451 4.340 0.001 0.000 0.218 82 L C 0.977 177.473 176.870 -0.624 0.000 1.130 82 L CA -0.121 54.367 54.840 -0.587 0.000 0.826 82 L CB -0.234 41.295 42.059 -0.884 0.000 0.941 82 L HN 0.110 nan 8.230 nan 0.000 0.451 83 A N -0.788 121.822 122.820 -0.349 0.000 2.466 83 A HA -0.245 4.075 4.320 0.001 0.000 0.295 83 A C 0.851 178.353 177.584 -0.137 0.000 1.465 83 A CA 0.891 52.816 52.037 -0.187 0.000 0.744 83 A CB -2.234 16.683 19.000 -0.138 0.000 1.098 83 A HN 0.644 nan 8.150 nan 0.000 0.402 84 W N -0.420 120.894 121.300 0.024 0.000 2.358 84 W HA 0.013 4.674 4.660 0.000 0.000 0.303 84 W C 2.313 178.840 176.519 0.013 0.000 1.208 84 W CA 1.105 58.465 57.345 0.025 0.000 1.274 84 W CB -0.394 29.092 29.460 0.044 0.000 1.138 84 W HN 0.726 nan 8.180 nan 0.000 0.515 85 G N 0.786 109.730 108.800 0.241 0.000 2.476 85 G HA2 -0.308 3.652 3.960 0.001 0.000 0.218 85 G HA3 -0.308 3.652 3.960 0.001 0.000 0.218 85 G C 1.116 176.070 174.900 0.090 0.000 1.164 85 G CA 1.409 46.589 45.100 0.135 0.000 0.768 85 G HN 0.364 nan 8.290 nan 0.000 0.560 86 E N 0.232 120.469 120.200 0.062 0.000 2.274 86 E HA 0.020 4.370 4.350 0.001 0.000 0.194 86 E C 2.286 178.914 176.600 0.046 0.000 0.996 86 E CA 0.702 57.123 56.400 0.036 0.000 0.840 86 E CB -0.102 29.602 29.700 0.006 0.000 0.772 86 E HN 0.784 nan 8.360 nan 0.000 0.491 87 I N -3.679 116.938 120.570 0.079 0.000 3.883 87 I HA 0.394 4.564 4.170 0.001 0.000 0.326 87 I C 1.187 177.364 176.117 0.100 0.000 1.283 87 I CA 0.308 61.659 61.300 0.085 0.000 1.161 87 I CB 0.268 38.324 38.000 0.095 0.000 1.012 87 I HN 0.072 nan 8.210 nan 0.000 0.421 88 G N 1.812 110.675 108.800 0.106 0.000 2.136 88 G HA2 -0.214 3.747 3.960 0.001 0.000 0.242 88 G HA3 -0.214 3.747 3.960 0.001 0.000 0.242 88 G C 0.119 175.067 174.900 0.080 0.000 0.989 88 G CA 0.121 45.269 45.100 0.081 0.000 0.682 88 G HN 0.280 nan 8.290 nan 0.000 0.522 89 V N 0.949 120.941 119.914 0.131 0.000 2.508 89 V HA 0.256 4.377 4.120 0.001 0.000 0.281 89 V C 1.143 177.237 176.094 0.000 0.000 1.041 89 V CA 0.527 62.864 62.300 0.061 0.000 1.016 89 V CB 1.442 33.344 31.823 0.132 0.000 0.984 89 V HN 0.303 nan 8.190 nan 0.000 0.478 90 D N 3.396 123.765 120.400 -0.053 0.000 2.338 90 D HA 0.241 4.882 4.640 0.001 0.000 0.224 90 D C 0.449 176.684 176.300 -0.108 0.000 0.967 90 D CA 1.003 54.970 54.000 -0.055 0.000 0.896 90 D CB 0.572 41.353 40.800 -0.033 0.000 1.028 90 D HN 0.407 nan 8.370 nan 0.000 0.493 91 I N 1.361 121.832 120.570 -0.165 0.000 2.433 91 I HA 0.244 4.415 4.170 0.001 0.000 0.292 91 I C -0.603 175.305 176.117 -0.348 0.000 1.001 91 I CA -0.789 60.394 61.300 -0.196 0.000 1.119 91 I CB 2.864 40.784 38.000 -0.134 0.000 1.289 91 I HN -0.383 nan 8.210 nan 0.000 0.438 92 V N 6.853 126.519 119.914 -0.414 0.000 2.398 92 V HA 0.265 4.385 4.120 0.001 0.000 0.286 92 V C 0.063 175.940 176.094 -0.362 0.000 1.026 92 V CA -0.681 61.248 62.300 -0.619 0.000 0.868 92 V CB 2.111 33.379 31.823 -0.925 0.000 0.982 92 V HN 0.400 nan 8.190 nan 0.000 0.443 93 V N 4.603 124.351 119.914 -0.276 0.000 2.353 93 V HA 0.232 4.352 4.120 0.001 0.000 0.264 93 V C 0.308 176.348 176.094 -0.090 0.000 1.049 93 V CA -0.373 61.851 62.300 -0.127 0.000 0.896 93 V CB 1.281 33.067 31.823 -0.063 0.000 1.025 93 V HN 0.942 nan 8.190 nan 0.000 0.475 94 E N 4.490 124.663 120.200 -0.046 0.000 1.996 94 E HA 0.238 4.588 4.350 0.001 0.000 0.280 94 E C 0.528 177.208 176.600 0.132 0.000 1.092 94 E CA -0.008 56.430 56.400 0.064 0.000 0.862 94 E CB 0.668 30.462 29.700 0.156 0.000 1.066 94 E HN 0.648 nan 8.360 nan 0.000 0.396 95 S N 1.485 117.276 115.700 0.153 0.000 2.902 95 S HA 0.048 4.519 4.470 0.001 0.000 0.250 95 S C 1.017 175.698 174.600 0.135 0.000 1.046 95 S CA 0.052 58.337 58.200 0.142 0.000 1.069 95 S CB -0.175 63.107 63.200 0.136 0.000 0.967 95 S HN 0.465 nan 8.310 nan 0.000 0.530 96 T N -2.083 112.560 114.554 0.147 0.000 2.937 96 T HA 0.372 4.723 4.350 0.001 0.000 0.260 96 T C 1.874 176.568 174.700 -0.011 0.000 1.051 96 T CA 1.211 63.357 62.100 0.078 0.000 1.141 96 T CB -0.766 68.126 68.868 0.040 0.000 0.879 96 T HN 1.465 nan 8.240 nan 0.000 0.459 97 G N 1.257 110.050 108.800 -0.011 0.000 2.176 97 G HA2 -0.246 3.715 3.960 0.001 0.000 0.253 97 G HA3 -0.246 3.715 3.960 0.001 0.000 0.253 97 G C 1.079 175.902 174.900 -0.128 0.000 0.979 97 G CA 0.297 45.376 45.100 -0.036 0.000 0.641 97 G HN 0.520 nan 8.290 nan 0.000 0.530 98 R N -0.959 119.359 120.500 -0.305 0.000 2.282 98 R HA 0.302 4.642 4.340 0.001 0.000 0.195 98 R C 0.232 176.155 176.300 -0.628 0.000 0.909 98 R CA 0.556 56.316 56.100 -0.565 0.000 1.039 98 R CB 0.185 29.898 30.300 -0.978 0.000 1.015 98 R HN 0.414 nan 8.270 nan 0.000 0.513 99 F N 0.222 120.225 119.950 0.088 0.000 2.679 99 F HA 0.193 4.721 4.527 0.001 0.000 0.354 99 F C 1.060 176.913 175.800 0.090 0.000 1.423 99 F CA -0.537 57.518 58.000 0.091 0.000 1.141 99 F CB 0.553 39.625 39.000 0.121 0.000 1.168 99 F HN -0.189 nan 8.300 nan 0.000 0.530 100 T N -3.505 111.146 114.554 0.161 0.000 3.129 100 T HA 0.127 4.477 4.350 0.001 0.000 0.251 100 T C 0.672 175.439 174.700 0.111 0.000 1.117 100 T CA 0.019 62.193 62.100 0.124 0.000 1.034 100 T CB 0.027 68.938 68.868 0.070 0.000 0.968 100 T HN 0.119 nan 8.240 nan 0.000 0.526 101 K N 1.417 121.892 120.400 0.125 0.000 2.183 101 K HA 0.386 4.706 4.320 0.001 0.000 0.274 101 K C 1.315 177.980 176.600 0.109 0.000 1.009 101 K CA -0.784 55.563 56.287 0.099 0.000 0.888 101 K CB 1.151 33.705 32.500 0.089 0.000 1.078 101 K HN -0.014 nan 8.250 nan 0.000 0.459 102 R N 2.215 122.769 120.500 0.090 0.000 2.159 102 R HA -0.307 4.033 4.340 0.001 0.000 0.252 102 R C 0.899 177.250 176.300 0.085 0.000 1.144 102 R CA 2.515 58.669 56.100 0.091 0.000 0.961 102 R CB 0.052 30.400 30.300 0.079 0.000 0.877 102 R HN 0.654 nan 8.270 nan 0.000 0.444 103 E N 0.282 120.525 120.200 0.072 0.000 2.085 103 E HA -0.185 4.165 4.350 0.001 0.000 0.194 103 E C 1.735 178.363 176.600 0.048 0.000 0.994 103 E CA 1.689 58.121 56.400 0.054 0.000 0.801 103 E CB -0.197 29.532 29.700 0.049 0.000 0.743 103 E HN 0.455 nan 8.360 nan 0.000 0.453 104 D N 0.376 120.828 120.400 0.087 0.000 2.103 104 D HA -0.039 4.601 4.640 0.001 0.000 0.199 104 D C 1.979 178.274 176.300 -0.008 0.000 0.978 104 D CA 1.446 55.498 54.000 0.086 0.000 0.829 104 D CB -0.378 40.598 40.800 0.292 0.000 0.981 104 D HN 0.216 nan 8.370 nan 0.000 0.464 105 A N 1.208 124.097 122.820 0.114 0.000 1.978 105 A HA -0.069 4.252 4.320 0.001 0.000 0.220 105 A C 2.253 179.895 177.584 0.097 0.000 1.170 105 A CA 1.958 54.090 52.037 0.158 0.000 0.636 105 A CB -0.566 18.552 19.000 0.197 0.000 0.810 105 A HN 0.230 nan 8.150 nan 0.000 0.448 106 A N -0.155 122.696 122.820 0.051 0.000 2.121 106 A HA -0.085 4.235 4.320 0.001 0.000 0.218 106 A C 1.942 179.516 177.584 -0.017 0.000 1.154 106 A CA 1.364 53.425 52.037 0.041 0.000 0.679 106 A CB -0.368 18.658 19.000 0.043 0.000 0.795 106 A HN 0.561 nan 8.150 nan 0.000 0.458 107 K N -0.670 119.657 120.400 -0.122 0.000 2.209 107 K HA -0.147 4.173 4.320 0.001 0.000 0.204 107 K C 1.454 177.934 176.600 -0.200 0.000 1.048 107 K CA 1.203 57.367 56.287 -0.205 0.000 0.940 107 K CB -0.322 31.978 32.500 -0.334 0.000 0.729 107 K HN 0.609 nan 8.250 nan 0.000 0.451 108 H N 0.712 119.821 119.070 0.065 0.000 2.462 108 H HA 0.013 4.569 4.556 0.001 0.000 0.292 108 H C 2.108 177.547 175.328 0.185 0.000 1.049 108 H CA 0.844 57.021 56.048 0.214 0.000 1.334 108 H CB 0.077 29.911 29.762 0.120 0.000 1.404 108 H HN 0.148 nan 8.280 nan 0.000 0.544 109 L N 0.231 121.555 121.223 0.168 0.000 2.127 109 L HA -0.061 4.279 4.340 0.001 0.000 0.203 109 L C 2.407 179.318 176.870 0.068 0.000 1.080 109 L CA 0.688 55.587 54.840 0.098 0.000 0.768 109 L CB -0.191 41.901 42.059 0.055 0.000 0.924 109 L HN 0.128 nan 8.230 nan 0.000 0.444 110 E N 0.768 120.992 120.200 0.040 0.000 2.110 110 E HA -0.188 4.162 4.350 0.001 0.000 0.193 110 E C 1.895 178.515 176.600 0.032 0.000 0.988 110 E CA 1.378 57.787 56.400 0.015 0.000 0.804 110 E CB -0.042 29.647 29.700 -0.017 0.000 0.745 110 E HN 0.447 nan 8.360 nan 0.000 0.458 111 A N -0.188 122.675 122.820 0.072 0.000 2.278 111 A HA 0.348 4.668 4.320 0.001 0.000 0.212 111 A C 1.538 179.220 177.584 0.163 0.000 1.213 111 A CA 0.920 53.005 52.037 0.080 0.000 0.840 111 A CB 0.120 19.145 19.000 0.041 0.000 0.866 111 A HN 0.329 nan 8.150 nan 0.000 0.489 112 G N -1.797 107.105 108.800 0.169 0.000 2.352 112 G HA2 0.156 4.116 3.960 0.001 0.000 0.204 112 G HA3 0.156 4.116 3.960 0.001 0.000 0.204 112 G C 0.626 175.628 174.900 0.171 0.000 1.004 112 G CA 0.013 45.216 45.100 0.171 0.000 0.648 112 G HN 1.453 nan 8.290 nan 0.000 0.491 113 A N 0.431 123.371 122.820 0.201 0.000 2.429 113 A HA 0.630 4.951 4.320 0.001 0.000 0.242 113 A C 1.300 178.904 177.584 0.034 0.000 1.088 113 A CA 1.267 53.332 52.037 0.048 0.000 0.784 113 A CB 0.289 19.234 19.000 -0.092 0.000 1.038 113 A HN 0.361 nan 8.150 nan 0.000 0.501 114 K N -0.210 120.194 120.400 0.007 0.000 2.313 114 K HA 0.135 4.456 4.320 0.001 0.000 0.197 114 K C -0.126 176.509 176.600 0.059 0.000 1.061 114 K CA 0.582 56.883 56.287 0.022 0.000 0.980 114 K CB 0.155 32.672 32.500 0.028 0.000 0.888 114 K HN 0.490 nan 8.250 nan 0.000 0.502 115 K N 0.951 121.373 120.400 0.036 0.000 2.512 115 K HA 0.457 4.778 4.320 0.001 0.000 0.263 115 K C -1.058 175.544 176.600 0.002 0.000 0.966 115 K CA -0.766 55.564 56.287 0.072 0.000 0.851 115 K CB 2.751 35.292 32.500 0.068 0.000 1.395 115 K HN -0.251 nan 8.250 nan 0.000 0.440 116 V N 2.251 122.188 119.914 0.037 0.000 2.638 116 V HA 0.503 4.623 4.120 0.001 0.000 0.306 116 V C -0.491 175.610 176.094 0.011 0.000 1.052 116 V CA -0.828 61.474 62.300 0.003 0.000 0.885 116 V CB 1.912 33.783 31.823 0.080 0.000 0.999 116 V HN 0.585 nan 8.190 nan 0.000 0.424 117 I N 5.431 125.983 120.570 -0.031 0.000 2.355 117 I HA 0.464 4.635 4.170 0.001 0.000 0.288 117 I C -0.423 175.706 176.117 0.020 0.000 0.999 117 I CA -0.256 61.034 61.300 -0.016 0.000 1.163 117 I CB 1.557 39.524 38.000 -0.055 0.000 1.316 117 I HN 0.435 nan 8.210 nan 0.000 0.454 118 I N 5.687 126.291 120.570 0.057 0.000 2.325 118 I HA 0.140 4.311 4.170 0.001 0.000 0.291 118 I C 0.444 176.628 176.117 0.112 0.000 1.019 118 I CA -0.189 61.168 61.300 0.095 0.000 1.302 118 I CB 1.153 39.218 38.000 0.108 0.000 1.401 118 I HN 0.581 nan 8.210 nan 0.000 0.485 119 S N 5.496 121.279 115.700 0.139 0.000 3.940 119 S HA 0.782 5.252 4.470 0.001 0.000 0.210 119 S C -0.070 174.674 174.600 0.240 0.000 1.419 119 S CA -0.509 57.836 58.200 0.241 0.000 0.912 119 S CB 0.129 63.472 63.200 0.238 0.000 1.489 119 S HN 0.855 nan 8.310 nan 0.000 0.469 120 A N 1.699 124.634 122.820 0.192 0.000 2.485 120 A HA 0.603 4.923 4.320 0.001 0.000 0.299 120 A C -3.383 174.247 177.584 0.077 0.000 0.947 120 A CA -1.256 50.836 52.037 0.091 0.000 0.595 120 A CB -0.455 18.579 19.000 0.057 0.000 1.397 120 A HN 0.401 nan 8.150 nan 0.000 0.462 121 P HA 0.396 nan 4.420 nan 0.000 0.271 121 P C -0.985 176.339 177.300 0.040 0.000 1.238 121 P CA 0.129 63.248 63.100 0.032 0.000 0.794 121 P CB 0.338 32.044 31.700 0.010 0.000 0.959 122 K N 1.996 122.423 120.400 0.045 0.000 2.553 122 K HA 0.227 4.547 4.320 0.001 0.000 0.250 122 K C -0.533 176.094 176.600 0.044 0.000 0.953 122 K CA -0.521 55.789 56.287 0.038 0.000 0.800 122 K CB 1.503 34.026 32.500 0.038 0.000 1.243 122 K HN 0.403 nan 8.250 nan 0.000 0.435 123 N N 1.073 119.794 118.700 0.036 0.000 2.782 123 N HA -0.163 4.578 4.740 0.001 0.000 0.251 123 N C 0.230 175.768 175.510 0.048 0.000 1.101 123 N CA 1.199 54.273 53.050 0.040 0.000 0.764 123 N CB -0.571 37.944 38.487 0.045 0.000 1.122 123 N HN 0.807 nan 8.380 nan 0.000 0.561 124 E N 0.581 120.806 120.200 0.042 0.000 2.428 124 E HA 0.041 4.392 4.350 0.001 0.000 0.257 124 E C 0.433 177.051 176.600 0.030 0.000 1.197 124 E CA 0.080 56.507 56.400 0.045 0.000 0.974 124 E CB 0.710 30.429 29.700 0.031 0.000 0.976 124 E HN -0.025 nan 8.360 nan 0.000 0.463 125 D N 0.113 120.534 120.400 0.036 0.000 2.123 125 D HA 0.166 4.806 4.640 0.001 0.000 0.200 125 D C 0.593 176.785 176.300 -0.179 0.000 0.976 125 D CA 0.992 55.013 54.000 0.034 0.000 0.831 125 D CB 0.261 41.148 40.800 0.145 0.000 0.974 125 D HN 0.416 nan 8.370 nan 0.000 0.469 126 I N -1.238 119.204 120.570 -0.215 0.000 2.882 126 I HA 0.104 4.274 4.170 0.001 0.000 0.298 126 I C -1.443 174.613 176.117 -0.103 0.000 1.462 126 I CA -0.332 60.812 61.300 -0.260 0.000 1.000 126 I CB 2.452 40.128 38.000 -0.541 0.000 1.340 126 I HN -0.350 nan 8.210 nan 0.000 0.462 127 T N 6.629 121.139 114.554 -0.074 0.000 2.809 127 T HA 0.583 4.934 4.350 0.001 0.000 0.296 127 T C -0.476 174.202 174.700 -0.036 0.000 1.015 127 T CA -0.179 61.901 62.100 -0.034 0.000 0.954 127 T CB 0.437 69.293 68.868 -0.019 0.000 0.950 127 T HN 0.218 nan 8.240 nan 0.000 0.450 128 I N 3.257 123.808 120.570 -0.031 0.000 2.378 128 I HA 0.423 4.594 4.170 0.001 0.000 0.291 128 I C -0.368 175.723 176.117 -0.043 0.000 0.992 128 I CA -1.043 60.231 61.300 -0.043 0.000 1.154 128 I CB 1.896 39.860 38.000 -0.060 0.000 1.315 128 I HN 0.236 nan 8.210 nan 0.000 0.448 129 V N 7.131 127.016 119.914 -0.049 0.000 2.311 129 V HA 0.220 4.340 4.120 0.001 0.000 0.275 129 V C 0.309 176.357 176.094 -0.076 0.000 1.022 129 V CA -0.644 61.630 62.300 -0.043 0.000 0.830 129 V CB 1.257 33.060 31.823 -0.033 0.000 1.012 129 V HN 0.660 nan 8.190 nan 0.000 0.452 130 M N 4.932 124.474 119.600 -0.097 0.000 2.390 130 M HA 0.392 4.872 4.480 0.001 0.000 0.353 130 M C 1.116 177.355 176.300 -0.102 0.000 1.623 130 M CA 1.643 56.858 55.300 -0.142 0.000 1.065 130 M CB -0.459 32.065 32.600 -0.128 0.000 2.025 130 M HN 0.971 nan 8.290 nan 0.000 0.461 131 G N 2.310 111.039 108.800 -0.117 0.000 2.284 131 G HA2 -0.172 3.788 3.960 0.001 0.000 0.201 131 G HA3 -0.172 3.788 3.960 0.001 0.000 0.201 131 G C 0.323 175.191 174.900 -0.055 0.000 0.998 131 G CA 0.021 45.078 45.100 -0.072 0.000 0.651 131 G HN 0.596 nan 8.290 nan 0.000 0.489 132 V N 1.094 120.971 119.914 -0.062 0.000 2.743 132 V HA 0.247 4.367 4.120 0.001 0.000 0.237 132 V C 1.241 177.307 176.094 -0.047 0.000 1.113 132 V CA 1.753 64.024 62.300 -0.048 0.000 1.141 132 V CB 0.216 32.010 31.823 -0.049 0.000 0.873 132 V HN 0.728 nan 8.190 nan 0.000 0.486 133 N N 0.465 119.130 118.700 -0.058 0.000 2.595 133 N HA -0.004 4.736 4.740 0.001 0.000 0.291 133 N C 1.061 176.548 175.510 -0.038 0.000 1.706 133 N CA -0.170 52.859 53.050 -0.035 0.000 0.867 133 N CB 0.049 38.524 38.487 -0.019 0.000 1.414 133 N HN 0.446 nan 8.380 nan 0.000 0.492 134 Q N 0.605 120.333 119.800 -0.119 0.000 2.378 134 Q HA -0.104 4.236 4.340 0.001 0.000 0.205 134 Q C 0.590 176.641 176.000 0.086 0.000 0.954 134 Q CA 1.194 56.887 55.803 -0.183 0.000 0.901 134 Q CB -0.316 27.989 28.738 -0.723 0.000 0.981 134 Q HN 0.558 nan 8.270 nan 0.000 0.483 135 D N 1.060 121.506 120.400 0.077 0.000 2.224 135 D HA -0.147 4.493 4.640 0.001 0.000 0.205 135 D C 1.119 177.518 176.300 0.165 0.000 0.965 135 D CA 0.592 54.688 54.000 0.161 0.000 0.852 135 D CB -0.004 40.849 40.800 0.088 0.000 0.947 135 D HN 0.114 nan 8.370 nan 0.000 0.494 136 K N 0.077 120.561 120.400 0.141 0.000 2.486 136 K HA -0.035 4.286 4.320 0.001 0.000 0.194 136 K C 1.036 177.773 176.600 0.228 0.000 1.033 136 K CA -0.261 56.109 56.287 0.137 0.000 1.004 136 K CB -0.355 32.200 32.500 0.092 0.000 0.798 136 K HN 0.411 nan 8.250 nan 0.000 0.495 137 Y N 2.887 123.301 120.300 0.191 0.000 2.183 137 Y HA -0.058 4.493 4.550 0.001 0.000 0.380 137 Y C -1.278 174.770 175.900 0.246 0.000 1.308 137 Y CA -0.196 58.078 58.100 0.290 0.000 1.813 137 Y CB 0.460 39.099 38.460 0.299 0.000 1.584 137 Y HN -0.109 nan 8.280 nan 0.000 0.665 138 P HA 0.171 nan 4.420 nan 0.000 0.392 138 P C 0.116 177.250 177.300 -0.277 0.000 1.177 138 P CA 0.255 63.064 63.100 -0.484 0.000 1.405 138 P CB 1.061 32.657 31.700 -0.174 0.000 1.457 139 K N 0.289 120.506 120.400 -0.306 0.000 2.284 139 K HA 0.323 4.643 4.320 0.001 0.000 0.198 139 K C 1.701 178.160 176.600 -0.234 0.000 1.048 139 K CA 1.116 57.301 56.287 -0.169 0.000 0.987 139 K CB -0.201 32.220 32.500 -0.131 0.000 0.800 139 K HN 0.051 nan 8.250 nan 0.000 0.486 140 A N 0.349 122.887 122.820 -0.470 0.000 2.167 140 A HA 0.096 4.416 4.320 0.001 0.000 0.208 140 A C 0.010 177.223 177.584 -0.617 0.000 1.198 140 A CA 0.035 51.771 52.037 -0.502 0.000 0.863 140 A CB -0.107 18.553 19.000 -0.565 0.000 0.904 140 A HN 0.275 nan 8.150 nan 0.000 0.484 141 H N -0.549 118.197 119.070 -0.540 0.000 2.551 141 H HA 0.497 5.053 4.556 0.001 0.000 0.321 141 H C 0.058 175.214 175.328 -0.287 0.000 1.028 141 H CA -0.697 55.166 56.048 -0.308 0.000 1.215 141 H CB 0.827 30.564 29.762 -0.041 0.000 1.414 141 H HN 0.354 nan 8.280 nan 0.000 0.480 142 H N 1.747 120.968 119.070 0.251 0.000 3.091 142 H HA 0.164 4.720 4.556 0.001 0.000 0.249 142 H C -0.115 175.296 175.328 0.138 0.000 0.985 142 H CA 0.258 56.410 56.048 0.173 0.000 1.177 142 H CB 1.245 31.073 29.762 0.109 0.000 1.456 142 H HN 0.255 nan 8.280 nan 0.000 0.467 143 V N 3.179 123.225 119.914 0.219 0.000 2.305 143 V HA 0.262 4.382 4.120 0.001 0.000 0.275 143 V C -0.466 175.692 176.094 0.107 0.000 1.020 143 V CA -0.438 61.952 62.300 0.151 0.000 0.811 143 V CB 1.103 33.013 31.823 0.144 0.000 1.031 143 V HN 0.050 nan 8.190 nan 0.000 0.439 144 I N 2.978 123.599 120.570 0.085 0.000 2.437 144 I HA 0.507 4.677 4.170 0.001 0.000 0.298 144 I C 0.467 176.605 176.117 0.035 0.000 0.984 144 I CA 0.162 61.489 61.300 0.044 0.000 1.214 144 I CB 2.013 40.026 38.000 0.021 0.000 1.365 144 I HN 0.496 nan 8.210 nan 0.000 0.469 145 S N 3.513 119.227 115.700 0.024 0.000 2.509 145 S HA 0.332 4.802 4.470 0.001 0.000 0.297 145 S C 0.337 174.956 174.600 0.031 0.000 1.118 145 S CA -0.595 57.628 58.200 0.038 0.000 1.074 145 S CB 0.608 63.833 63.200 0.040 0.000 1.038 145 S HN 0.763 nan 8.310 nan 0.000 0.498 146 N N 2.660 121.403 118.700 0.071 0.000 2.238 146 N HA 0.306 5.046 4.740 0.001 0.000 0.222 146 N C 0.497 176.117 175.510 0.184 0.000 1.133 146 N CA 0.400 53.495 53.050 0.074 0.000 0.854 146 N CB 0.041 38.520 38.487 -0.012 0.000 1.041 146 N HN 0.862 nan 8.380 nan 0.000 0.510 147 A N 0.550 123.449 122.820 0.132 0.000 6.082 147 A HA -0.243 4.077 4.320 0.001 0.000 0.269 147 A C 0.259 177.922 177.584 0.133 0.000 2.078 147 A CA 0.831 52.930 52.037 0.103 0.000 0.711 147 A CB -1.835 17.204 19.000 0.065 0.000 1.114 147 A HN 0.611 nan 8.150 nan 0.000 0.371 148 S N -1.693 114.022 115.700 0.025 0.000 2.747 148 S HA 0.517 4.987 4.470 0.001 0.000 0.300 148 S C 1.519 176.005 174.600 -0.190 0.000 1.121 148 S CA 0.300 58.406 58.200 -0.157 0.000 0.995 148 S CB 0.839 63.971 63.200 -0.114 0.000 1.113 148 S HN 2.425 nan 8.310 nan 0.000 0.547 149 C N 0.018 119.081 119.300 -0.395 0.000 2.398 149 C HA -0.051 4.409 4.460 0.001 0.000 0.276 149 C C 2.508 177.487 174.990 -0.018 0.000 1.222 149 C CA 1.476 60.447 59.018 -0.079 0.000 1.746 149 C CB -2.340 25.418 27.740 0.029 0.000 2.039 149 C HN 0.896 nan 8.230 nan 0.000 0.470 150 T N 0.927 115.453 114.554 -0.046 0.000 2.777 150 T HA -0.096 4.254 4.350 0.001 0.000 0.266 150 T C 1.864 176.431 174.700 -0.222 0.000 1.040 150 T CA 2.229 64.196 62.100 -0.221 0.000 1.141 150 T CB -0.652 68.219 68.868 0.006 0.000 0.868 150 T HN 0.699 nan 8.240 nan 0.000 0.444 151 T N 2.413 116.900 114.554 -0.112 0.000 2.867 151 T HA -0.048 4.302 4.350 0.001 0.000 0.268 151 T C 1.936 176.584 174.700 -0.087 0.000 1.057 151 T CA 0.704 62.747 62.100 -0.095 0.000 1.136 151 T CB -0.269 68.567 68.868 -0.053 0.000 0.874 151 T HN 0.390 nan 8.240 nan 0.000 0.466 152 N N 0.389 119.067 118.700 -0.035 0.000 2.381 152 N HA -0.065 4.675 4.740 0.001 0.000 0.182 152 N C 2.060 177.538 175.510 -0.052 0.000 1.025 152 N CA 0.615 53.669 53.050 0.008 0.000 0.888 152 N CB -0.229 38.342 38.487 0.139 0.000 0.965 152 N HN 0.372 nan 8.380 nan 0.000 0.438 153 C N 0.428 119.615 119.300 -0.189 0.000 2.500 153 C HA 0.062 4.523 4.460 0.001 0.000 0.279 153 C C 2.644 177.621 174.990 -0.021 0.000 1.288 153 C CA 0.118 59.020 59.018 -0.193 0.000 1.710 153 C CB -1.029 26.284 27.740 -0.711 0.000 2.052 153 C HN 0.319 nan 8.230 nan 0.000 0.488 154 L N 2.118 123.231 121.223 -0.184 0.000 2.027 154 L HA 0.157 4.497 4.340 0.001 0.000 0.206 154 L C 2.663 179.207 176.870 -0.544 0.000 1.074 154 L CA 2.532 57.117 54.840 -0.424 0.000 0.745 154 L CB -1.268 40.607 42.059 -0.305 0.000 0.898 154 L HN 0.363 nan 8.230 nan 0.000 0.433 155 A N 0.325 122.979 122.820 -0.276 0.000 1.869 155 A HA -0.185 4.136 4.320 0.001 0.000 0.218 155 A C 0.165 177.658 177.584 -0.153 0.000 1.203 155 A CA 2.358 54.277 52.037 -0.196 0.000 0.638 155 A CB -2.249 16.681 19.000 -0.116 0.000 0.831 155 A HN 0.455 nan 8.150 nan 0.000 0.450 156 P HA -0.176 nan 4.420 nan 0.000 0.216 156 P C 1.393 178.739 177.300 0.076 0.000 1.153 156 P CA 1.686 64.800 63.100 0.024 0.000 0.858 156 P CB -0.244 31.504 31.700 0.080 0.000 0.789 157 F N -1.969 117.988 119.950 0.011 0.000 2.664 157 F HA 0.483 5.010 4.527 0.000 0.000 0.296 157 F C 1.904 177.730 175.800 0.043 0.000 1.125 157 F CA 0.305 58.325 58.000 0.034 0.000 1.444 157 F CB -1.287 37.739 39.000 0.044 0.000 1.114 157 F HN -0.193 nan 8.300 nan 0.000 0.576 158 A N 1.130 123.697 122.820 -0.421 0.000 2.014 158 A HA -0.065 4.255 4.320 0.001 0.000 0.218 158 A C 2.313 179.866 177.584 -0.050 0.000 1.163 158 A CA 1.287 53.169 52.037 -0.258 0.000 0.652 158 A CB -0.651 18.140 19.000 -0.349 0.000 0.808 158 A HN 0.462 nan 8.150 nan 0.000 0.449 159 K N 0.010 120.383 120.400 -0.046 0.000 1.969 159 K HA -0.149 4.171 4.320 0.001 0.000 0.216 159 K C 1.813 178.442 176.600 0.049 0.000 1.048 159 K CA 2.137 58.430 56.287 0.010 0.000 0.948 159 K CB -0.484 32.015 32.500 -0.003 0.000 0.726 159 K HN 0.161 nan 8.250 nan 0.000 0.442 160 V N 1.969 121.915 119.914 0.053 0.000 2.231 160 V HA -0.317 3.803 4.120 0.001 0.000 0.248 160 V C 2.494 178.609 176.094 0.035 0.000 1.054 160 V CA 2.053 64.377 62.300 0.041 0.000 1.015 160 V CB -0.560 31.321 31.823 0.098 0.000 0.638 160 V HN 0.385 nan 8.190 nan 0.000 0.444 161 L N -0.767 120.554 121.223 0.164 0.000 1.990 161 L HA -0.287 4.053 4.340 0.001 0.000 0.213 161 L C 2.632 179.606 176.870 0.173 0.000 1.072 161 L CA 2.513 57.523 54.840 0.284 0.000 0.755 161 L CB -0.852 41.394 42.059 0.311 0.000 0.889 161 L HN 0.486 nan 8.230 nan 0.000 0.432 162 H N 0.204 119.295 119.070 0.036 0.000 2.267 162 H HA -0.182 4.374 4.556 0.001 0.000 0.297 162 H C 2.176 177.468 175.328 -0.060 0.000 1.080 162 H CA 2.119 58.167 56.048 -0.000 0.000 1.278 162 H CB -0.007 29.743 29.762 -0.021 0.000 1.365 162 H HN 0.259 nan 8.280 nan 0.000 0.489 163 E N -0.363 119.778 120.200 -0.098 0.000 2.048 163 E HA -0.302 4.048 4.350 0.001 0.000 0.202 163 E C 2.381 178.795 176.600 -0.312 0.000 1.021 163 E CA 1.691 57.981 56.400 -0.184 0.000 0.825 163 E CB -0.100 29.535 29.700 -0.108 0.000 0.756 163 E HN 0.456 nan 8.360 nan 0.000 0.454 164 Q N -0.650 118.866 119.800 -0.472 0.000 2.016 164 Q HA -0.086 4.255 4.340 0.001 0.000 0.200 164 Q C 1.675 177.167 176.000 -0.847 0.000 0.978 164 Q CA 1.696 56.998 55.803 -0.836 0.000 0.833 164 Q CB 0.051 27.904 28.738 -1.476 0.000 0.895 164 Q HN 0.303 nan 8.270 nan 0.000 0.427 165 F N -2.378 117.539 119.950 -0.055 0.000 2.712 165 F HA 0.462 4.990 4.527 0.001 0.000 0.297 165 F C 0.836 176.587 175.800 -0.083 0.000 1.114 165 F CA 0.074 58.045 58.000 -0.049 0.000 1.305 165 F CB 0.457 39.450 39.000 -0.012 0.000 1.086 165 F HN 0.022 nan 8.300 nan 0.000 0.599 166 G N 2.299 111.070 108.800 -0.048 0.000 3.295 166 G HA2 -0.195 3.766 3.960 0.001 0.000 0.686 166 G HA3 -0.195 3.766 3.960 0.001 0.000 0.686 166 G C -0.911 174.053 174.900 0.105 0.000 0.958 166 G CA -0.983 44.017 45.100 -0.166 0.000 0.787 166 G HN 0.180 nan 8.290 nan 0.000 0.523 167 I N 2.401 123.176 120.570 0.341 0.000 2.365 167 I HA 0.300 4.471 4.170 0.001 0.000 0.291 167 I C 1.570 177.798 176.117 0.184 0.000 1.004 167 I CA -0.568 60.888 61.300 0.260 0.000 1.311 167 I CB 1.617 39.749 38.000 0.220 0.000 1.401 167 I HN 0.361 nan 8.210 nan 0.000 0.491 168 V N 5.793 125.771 119.914 0.105 0.000 2.521 168 V HA 0.162 4.283 4.120 0.001 0.000 0.239 168 V C 0.540 176.660 176.094 0.043 0.000 1.053 168 V CA 0.824 63.167 62.300 0.071 0.000 1.073 168 V CB -0.299 31.555 31.823 0.052 0.000 0.746 168 V HN 0.842 nan 8.190 nan 0.000 0.476 169 R N -0.575 119.947 120.500 0.036 0.000 2.680 169 R HA 0.692 5.032 4.340 0.001 0.000 0.269 169 R C -0.741 175.570 176.300 0.017 0.000 1.026 169 R CA -0.355 55.756 56.100 0.017 0.000 0.889 169 R CB 1.919 32.225 30.300 0.011 0.000 1.241 169 R HN 0.208 nan 8.270 nan 0.000 0.463 170 G N 0.914 109.717 108.800 0.004 0.000 2.673 170 G HA2 0.582 4.543 3.960 0.001 0.000 0.292 170 G HA3 0.582 4.543 3.960 0.001 0.000 0.292 170 G C -2.004 172.893 174.900 -0.005 0.000 1.450 170 G CA -0.794 44.309 45.100 0.005 0.000 0.837 170 G HN 0.446 nan 8.290 nan 0.000 0.505 171 M N 1.319 120.920 119.600 0.000 0.000 2.326 171 M HA 0.739 5.219 4.480 0.001 0.000 0.292 171 M C -0.413 175.888 176.300 0.002 0.000 1.081 171 M CA -0.791 54.508 55.300 -0.003 0.000 0.919 171 M CB 2.115 34.715 32.600 -0.000 0.000 1.634 171 M HN 0.788 nan 8.290 nan 0.000 0.451 172 M N 1.706 121.305 119.600 -0.002 0.000 2.664 172 M HA 0.887 5.368 4.480 0.001 0.000 0.314 172 M C -1.338 174.969 176.300 0.011 0.000 1.200 172 M CA -0.129 55.177 55.300 0.009 0.000 0.916 172 M CB 2.404 35.004 32.600 0.000 0.000 1.717 172 M HN 0.531 nan 8.290 nan 0.000 0.470 173 T N 0.864 115.429 114.554 0.019 0.000 2.861 173 T HA 0.510 4.861 4.350 0.001 0.000 0.287 173 T C -1.039 173.687 174.700 0.043 0.000 1.003 173 T CA -0.576 61.537 62.100 0.022 0.000 0.977 173 T CB 1.832 70.706 68.868 0.010 0.000 0.996 173 T HN 0.787 nan 8.240 nan 0.000 0.448 174 T N 2.181 116.777 114.554 0.070 0.000 2.779 174 T HA 0.519 4.869 4.350 0.001 0.000 0.280 174 T C -0.612 174.153 174.700 0.110 0.000 0.987 174 T CA -0.455 61.724 62.100 0.133 0.000 0.966 174 T CB 0.527 69.540 68.868 0.242 0.000 0.933 174 T HN 0.334 nan 8.240 nan 0.000 0.442 175 V N 7.447 127.398 119.914 0.062 0.000 2.320 175 V HA 0.328 4.448 4.120 0.001 0.000 0.265 175 V C 0.212 176.321 176.094 0.024 0.000 1.048 175 V CA -0.669 61.650 62.300 0.032 0.000 0.865 175 V CB 0.189 32.000 31.823 -0.021 0.000 1.043 175 V HN 0.797 nan 8.190 nan 0.000 0.474 176 H N 2.719 121.777 119.070 -0.021 0.000 2.529 176 H HA 0.455 5.011 4.556 -0.000 0.000 0.348 176 H C 0.064 175.357 175.328 -0.058 0.000 1.152 176 H CA -0.408 55.610 56.048 -0.049 0.000 1.202 176 H CB 2.160 31.923 29.762 0.001 0.000 1.562 176 H HN 0.549 nan 8.280 nan 0.000 0.515 177 S N 2.772 118.360 115.700 -0.188 0.000 2.573 177 S HA 0.010 4.480 4.470 0.001 0.000 0.277 177 S C -0.434 174.208 174.600 0.069 0.000 1.346 177 S CA -0.340 57.771 58.200 -0.148 0.000 1.034 177 S CB -0.101 62.912 63.200 -0.311 0.000 0.879 177 S HN 0.444 nan 8.310 nan 0.000 0.528 178 Y N 0.805 121.154 120.300 0.082 0.000 2.550 178 Y HA 0.472 5.022 4.550 -0.001 0.000 0.343 178 Y C 0.763 176.719 175.900 0.092 0.000 1.245 178 Y CA -0.848 57.299 58.100 0.079 0.000 1.462 178 Y CB -0.493 37.992 38.460 0.041 0.000 1.340 178 Y HN 0.576 nan 8.280 nan 0.000 0.604 179 T N -1.176 113.562 114.554 0.306 0.000 2.910 179 T HA 0.310 4.661 4.350 0.001 0.000 0.287 179 T C 0.495 175.311 174.700 0.193 0.000 1.050 179 T CA -0.531 61.695 62.100 0.210 0.000 1.011 179 T CB 1.138 70.083 68.868 0.129 0.000 1.195 179 T HN 0.774 nan 8.240 nan 0.000 0.540 180 N N -0.092 118.692 118.700 0.139 0.000 2.550 180 N HA -0.042 4.698 4.740 0.001 0.000 0.186 180 N C 0.889 176.451 175.510 0.086 0.000 1.110 180 N CA 0.961 54.074 53.050 0.106 0.000 0.912 180 N CB -0.478 38.060 38.487 0.085 0.000 0.968 180 N HN 0.799 nan 8.380 nan 0.000 0.448 181 D N -0.725 119.734 120.400 0.099 0.000 2.323 181 D HA -0.020 4.620 4.640 0.001 0.000 0.209 181 D C 0.311 176.725 176.300 0.190 0.000 0.973 181 D CA 0.445 54.517 54.000 0.119 0.000 0.874 181 D CB 0.268 41.135 40.800 0.110 0.000 0.930 181 D HN 0.358 nan 8.370 nan 0.000 0.521 182 Q N -0.283 119.598 119.800 0.135 0.000 2.171 182 Q HA 0.444 4.784 4.340 0.001 0.000 0.217 182 Q C -0.281 175.763 176.000 0.073 0.000 0.995 182 Q CA -0.799 55.062 55.803 0.097 0.000 0.979 182 Q CB 1.054 29.827 28.738 0.058 0.000 1.152 182 Q HN -0.017 nan 8.270 nan 0.000 0.525 183 R N 0.822 121.340 120.500 0.030 0.000 2.562 183 R HA 0.361 4.701 4.340 0.001 0.000 0.298 183 R C 0.943 177.211 176.300 -0.054 0.000 0.961 183 R CA -0.424 55.680 56.100 0.007 0.000 0.881 183 R CB 0.785 31.102 30.300 0.028 0.000 1.159 183 R HN 0.710 nan 8.270 nan 0.000 0.450 184 I N 1.139 121.669 120.570 -0.066 0.000 2.142 184 I HA -0.153 4.017 4.170 0.001 0.000 0.240 184 I C 0.736 176.812 176.117 -0.069 0.000 1.078 184 I CA 1.615 62.859 61.300 -0.093 0.000 1.343 184 I CB 0.109 38.071 38.000 -0.064 0.000 1.046 184 I HN 0.283 nan 8.210 nan 0.000 0.405 185 L N -0.072 121.126 121.223 -0.041 0.000 2.371 185 L HA 0.300 4.640 4.340 0.001 0.000 0.262 185 L C -0.944 175.916 176.870 -0.018 0.000 1.006 185 L CA -1.081 53.741 54.840 -0.030 0.000 0.818 185 L CB 2.071 44.115 42.059 -0.024 0.000 1.354 185 L HN -0.047 nan 8.230 nan 0.000 0.415 186 D N 3.385 123.776 120.400 -0.015 0.000 2.570 186 D HA 0.214 4.854 4.640 0.001 0.000 0.243 186 D C -0.559 175.742 176.300 0.002 0.000 1.171 186 D CA 1.082 55.077 54.000 -0.008 0.000 0.879 186 D CB 0.273 41.068 40.800 -0.009 0.000 1.143 186 D HN 0.197 nan 8.370 nan 0.000 0.511 187 L N 3.537 124.768 121.223 0.013 0.000 2.465 187 L HA 0.366 4.706 4.340 0.001 0.000 0.257 187 L C -2.278 174.622 176.870 0.051 0.000 0.988 187 L CA -2.075 52.780 54.840 0.026 0.000 0.827 187 L CB 2.624 44.699 42.059 0.026 0.000 1.397 187 L HN 0.085 nan 8.230 nan 0.000 0.410 191 K N 0.621 121.193 120.400 0.287 0.000 2.057 191 K HA -0.076 4.244 4.320 0.001 0.000 0.207 191 K C 0.427 177.170 176.600 0.237 0.000 1.049 191 K CA 0.861 57.268 56.287 0.200 0.000 0.931 191 K CB -0.032 32.531 32.500 0.105 0.000 0.714 191 K HN 0.359 nan 8.250 nan 0.000 0.440 192 D N 1.057 121.689 120.400 0.387 0.000 2.317 192 D HA 0.074 4.714 4.640 0.001 0.000 0.252 192 D C 1.009 177.260 176.300 -0.081 0.000 1.174 192 D CA -0.057 53.950 54.000 0.012 0.000 0.866 192 D CB 1.075 41.794 40.800 -0.134 0.000 1.127 192 D HN -0.063 nan 8.370 nan 0.000 0.467 193 L N 3.846 125.045 121.223 -0.040 0.000 2.291 193 L HA -0.040 4.300 4.340 0.001 0.000 0.214 193 L C 2.367 179.192 176.870 -0.076 0.000 1.120 193 L CA 0.336 55.153 54.840 -0.039 0.000 0.799 193 L CB -0.100 41.952 42.059 -0.012 0.000 0.925 193 L HN 0.256 nan 8.230 nan 0.000 0.446 194 R N 0.509 120.949 120.500 -0.101 0.000 2.075 194 R HA -0.029 4.311 4.340 0.001 0.000 0.226 194 R C 1.972 178.179 176.300 -0.156 0.000 1.114 194 R CA 0.944 56.985 56.100 -0.099 0.000 0.972 194 R CB -0.372 29.879 30.300 -0.082 0.000 0.869 194 R HN 0.326 nan 8.270 nan 0.000 0.437 195 R N 0.562 120.880 120.500 -0.302 0.000 2.313 195 R HA 0.165 4.505 4.340 0.001 0.000 0.199 195 R C 1.639 177.729 176.300 -0.350 0.000 0.958 195 R CA 0.464 56.317 56.100 -0.411 0.000 1.047 195 R CB 0.161 30.031 30.300 -0.716 0.000 0.955 195 R HN 0.135 nan 8.270 nan 0.000 0.481 196 A N 0.824 123.518 122.820 -0.211 0.000 2.123 196 A HA 0.048 4.369 4.320 0.001 0.000 0.214 196 A C 0.474 178.040 177.584 -0.030 0.000 1.152 196 A CA 0.324 52.336 52.037 -0.042 0.000 0.728 196 A CB 0.205 19.208 19.000 0.005 0.000 0.814 196 A HN -0.005 nan 8.150 nan 0.000 0.464 197 R N 0.098 120.567 120.500 -0.052 0.000 2.410 197 R HA 0.504 4.844 4.340 0.001 0.000 0.288 197 R C 0.164 176.439 176.300 -0.040 0.000 1.051 197 R CA -0.028 56.049 56.100 -0.037 0.000 1.021 197 R CB -0.146 30.133 30.300 -0.035 0.000 1.032 197 R HN 0.181 nan 8.270 nan 0.000 0.481 198 A N 2.186 124.983 122.820 -0.038 0.000 2.540 198 A HA 0.113 4.434 4.320 0.001 0.000 0.268 198 A C 1.482 179.030 177.584 -0.060 0.000 1.061 198 A CA 0.772 52.777 52.037 -0.052 0.000 0.821 198 A CB -0.396 18.579 19.000 -0.043 0.000 0.970 198 A HN 0.857 nan 8.150 nan 0.000 0.524 199 A N 3.099 125.863 122.820 -0.094 0.000 1.972 199 A HA 0.137 4.458 4.320 0.001 0.000 0.219 199 A C 2.087 179.624 177.584 -0.078 0.000 1.169 199 A CA 1.929 53.910 52.037 -0.094 0.000 0.635 199 A CB -0.316 18.570 19.000 -0.190 0.000 0.810 199 A HN 1.757 nan 8.150 nan 0.000 0.446 200 A N -1.483 121.248 122.820 -0.149 0.000 2.275 200 A HA 0.258 4.579 4.320 0.001 0.000 0.212 200 A C 1.488 179.073 177.584 0.001 0.000 1.201 200 A CA 0.452 52.457 52.037 -0.054 0.000 0.843 200 A CB 0.004 18.925 19.000 -0.133 0.000 0.873 200 A HN 0.331 nan 8.150 nan 0.000 0.492 201 E N -0.530 119.663 120.200 -0.011 0.000 2.447 201 E HA 0.214 4.564 4.350 0.001 0.000 0.204 201 E C -0.179 176.426 176.600 0.008 0.000 0.977 201 E CA 0.355 56.754 56.400 -0.002 0.000 0.950 201 E CB 0.650 30.341 29.700 -0.014 0.000 0.975 201 E HN 0.366 nan 8.360 nan 0.000 0.496 202 S N -0.292 115.416 115.700 0.014 0.000 2.697 202 S HA 0.549 5.019 4.470 0.001 0.000 0.289 202 S C -0.390 174.227 174.600 0.028 0.000 1.149 202 S CA -0.658 57.551 58.200 0.015 0.000 0.850 202 S CB 1.627 64.829 63.200 0.003 0.000 1.151 202 S HN -0.030 nan 8.310 nan 0.000 0.491 203 I N 1.893 122.475 120.570 0.021 0.000 2.312 203 I HA 0.378 4.548 4.170 0.001 0.000 0.291 203 I C -0.888 175.238 176.117 0.015 0.000 1.031 203 I CA 0.066 61.380 61.300 0.024 0.000 1.293 203 I CB 0.468 38.479 38.000 0.019 0.000 1.403 203 I HN 0.368 nan 8.210 nan 0.000 0.484 204 I N 9.106 129.687 120.570 0.018 0.000 2.390 204 I HA 0.302 4.472 4.170 0.001 0.000 0.283 204 I C -2.269 173.847 176.117 -0.001 0.000 1.016 204 I CA -2.039 59.263 61.300 0.002 0.000 1.151 204 I CB 1.278 39.276 38.000 -0.004 0.000 1.293 204 I HN 0.261 nan 8.210 nan 0.000 0.458 205 P HA 0.124 nan 4.420 nan 0.000 0.267 205 P C -0.273 177.014 177.300 -0.020 0.000 1.205 205 P CA 0.209 63.304 63.100 -0.009 0.000 0.765 205 P CB 1.020 32.715 31.700 -0.009 0.000 0.828 206 T N 0.753 115.295 114.554 -0.020 0.000 2.671 206 T HA 0.585 4.935 4.350 0.001 0.000 0.300 206 T C -0.903 173.781 174.700 -0.026 0.000 1.238 206 T CA -0.434 61.647 62.100 -0.033 0.000 1.020 206 T CB 0.716 69.554 68.868 -0.050 0.000 1.503 206 T HN 0.386 nan 8.240 nan 0.000 0.497 207 T N -0.388 114.149 114.554 -0.029 0.000 2.927 207 T HA 0.720 5.071 4.350 0.001 0.000 0.281 207 T C -0.301 174.382 174.700 -0.030 0.000 0.998 207 T CA -0.666 61.420 62.100 -0.023 0.000 1.019 207 T CB 1.491 70.349 68.868 -0.017 0.000 1.061 207 T HN 0.677 nan 8.240 nan 0.000 0.518 208 T N -0.677 113.862 114.554 -0.024 0.000 3.032 208 T HA 0.575 4.925 4.350 0.001 0.000 0.312 208 T C 1.073 175.758 174.700 -0.025 0.000 1.078 208 T CA -0.070 62.013 62.100 -0.029 0.000 1.028 208 T CB 1.137 69.993 68.868 -0.020 0.000 1.091 208 T HN 0.860 nan 8.240 nan 0.000 0.457 209 G N 1.932 110.715 108.800 -0.029 0.000 2.539 209 G HA2 0.282 4.243 3.960 0.001 0.000 0.215 209 G HA3 0.282 4.243 3.960 0.001 0.000 0.215 209 G C 1.767 176.647 174.900 -0.033 0.000 1.141 209 G CA 0.907 45.991 45.100 -0.027 0.000 0.806 209 G HN 1.042 nan 8.290 nan 0.000 0.533 210 A N 1.737 124.535 122.820 -0.037 0.000 1.900 210 A HA -0.160 4.161 4.320 0.001 0.000 0.225 210 A C 2.809 180.356 177.584 -0.061 0.000 1.414 210 A CA 3.322 55.330 52.037 -0.049 0.000 0.702 210 A CB -1.255 17.719 19.000 -0.043 0.000 0.845 210 A HN 1.054 nan 8.150 nan 0.000 0.478 211 A N -1.134 121.652 122.820 -0.057 0.000 1.851 211 A HA -0.208 4.113 4.320 0.001 0.000 0.216 211 A C 2.144 179.690 177.584 -0.063 0.000 1.195 211 A CA 2.186 54.184 52.037 -0.065 0.000 0.622 211 A CB -0.563 18.409 19.000 -0.048 0.000 0.831 211 A HN 0.592 nan 8.150 nan 0.000 0.444 212 K N -0.476 119.895 120.400 -0.048 0.000 2.147 212 K HA -0.013 4.308 4.320 0.001 0.000 0.205 212 K C 2.004 178.576 176.600 -0.046 0.000 1.049 212 K CA 1.014 57.274 56.287 -0.044 0.000 0.936 212 K CB -0.278 32.203 32.500 -0.032 0.000 0.722 212 K HN 0.450 nan 8.250 nan 0.000 0.446 213 A N 0.704 123.496 122.820 -0.046 0.000 2.216 213 A HA -0.049 4.271 4.320 0.001 0.000 0.214 213 A C 2.051 179.602 177.584 -0.055 0.000 1.160 213 A CA 0.757 52.768 52.037 -0.043 0.000 0.725 213 A CB -0.315 18.664 19.000 -0.035 0.000 0.784 213 A HN 0.062 nan 8.150 nan 0.000 0.472 214 V N -0.338 119.531 119.914 -0.074 0.000 2.515 214 V HA -0.249 3.872 4.120 0.001 0.000 0.250 214 V C 2.974 179.017 176.094 -0.085 0.000 1.058 214 V CA 1.683 63.927 62.300 -0.092 0.000 1.064 214 V CB -0.955 30.794 31.823 -0.123 0.000 0.675 214 V HN 0.616 nan 8.190 nan 0.000 0.461 215 A N -0.078 122.696 122.820 -0.077 0.000 2.024 215 A HA -0.163 4.158 4.320 0.001 0.000 0.220 215 A C 2.157 179.708 177.584 -0.055 0.000 1.164 215 A CA 1.640 53.635 52.037 -0.070 0.000 0.643 215 A CB -0.473 18.491 19.000 -0.060 0.000 0.806 215 A HN 0.548 nan 8.150 nan 0.000 0.451 216 L N -0.341 120.853 121.223 -0.047 0.000 2.141 216 L HA -0.129 4.212 4.340 0.001 0.000 0.209 216 L C 2.463 179.308 176.870 -0.042 0.000 1.094 216 L CA 1.443 56.260 54.840 -0.038 0.000 0.763 216 L CB -0.503 41.536 42.059 -0.032 0.000 0.908 216 L HN 0.462 nan 8.230 nan 0.000 0.437 217 V N -3.817 116.067 119.914 -0.050 0.000 3.125 217 V HA 0.145 4.266 4.120 0.001 0.000 0.249 217 V C 0.922 176.986 176.094 -0.051 0.000 1.113 217 V CA 0.165 62.436 62.300 -0.048 0.000 1.106 217 V CB 0.087 31.879 31.823 -0.051 0.000 0.768 217 V HN 0.208 nan 8.190 nan 0.000 0.468 218 L N 1.395 122.577 121.223 -0.068 0.000 2.470 218 L HA 0.469 4.810 4.340 0.001 0.000 0.253 218 L C -1.893 174.923 176.870 -0.090 0.000 1.163 218 L CA -1.442 53.350 54.840 -0.080 0.000 0.932 218 L CB 1.863 43.854 42.059 -0.114 0.000 1.213 218 L HN 0.011 nan 8.230 nan 0.000 0.485 219 P HA -0.200 nan 4.420 nan 0.000 0.216 219 P C 1.035 178.292 177.300 -0.072 0.000 1.150 219 P CA 1.303 64.370 63.100 -0.055 0.000 0.843 219 P CB 0.325 32.007 31.700 -0.031 0.000 0.787 220 E N -0.657 119.490 120.200 -0.089 0.000 2.331 220 E HA -0.109 4.242 4.350 0.001 0.000 0.199 220 E C 1.368 177.848 176.600 -0.200 0.000 1.008 220 E CA 0.638 56.969 56.400 -0.115 0.000 0.843 220 E CB -0.466 29.173 29.700 -0.101 0.000 0.761 220 E HN 0.352 nan 8.360 nan 0.000 0.507 221 L N 0.817 121.906 121.223 -0.224 0.000 2.611 221 L HA 0.096 4.437 4.340 0.001 0.000 0.229 221 L C 0.852 177.651 176.870 -0.119 0.000 1.137 221 L CA -0.216 54.497 54.840 -0.211 0.000 0.901 221 L CB -0.220 41.694 42.059 -0.241 0.000 1.098 221 L HN -0.098 nan 8.230 nan 0.000 0.456 222 K N 1.411 121.756 120.400 -0.092 0.000 2.453 222 K HA 0.142 4.462 4.320 0.001 0.000 0.280 222 K C 1.272 177.844 176.600 -0.048 0.000 1.045 222 K CA 1.030 57.281 56.287 -0.059 0.000 1.059 222 K CB 0.180 32.654 32.500 -0.044 0.000 0.901 222 K HN 0.233 nan 8.250 nan 0.000 0.475 223 G N 3.662 112.438 108.800 -0.041 0.000 2.184 223 G HA2 -0.323 3.638 3.960 0.001 0.000 0.264 223 G HA3 -0.323 3.638 3.960 0.001 0.000 0.264 223 G C 0.692 175.573 174.900 -0.031 0.000 0.975 223 G CA 0.750 45.832 45.100 -0.030 0.000 0.642 223 G HN 0.713 nan 8.290 nan 0.000 0.536 224 K N -0.885 119.488 120.400 -0.044 0.000 2.308 224 K HA 0.412 4.732 4.320 0.001 0.000 0.197 224 K C 1.046 177.623 176.600 -0.038 0.000 1.049 224 K CA 0.265 56.529 56.287 -0.039 0.000 0.991 224 K CB 0.316 32.782 32.500 -0.057 0.000 0.836 224 K HN 0.391 nan 8.250 nan 0.000 0.500 225 L N 0.623 121.817 121.223 -0.049 0.000 2.322 225 L HA 0.399 4.740 4.340 0.001 0.000 0.269 225 L C -0.422 176.426 176.870 -0.037 0.000 1.012 225 L CA -1.074 53.739 54.840 -0.046 0.000 0.815 225 L CB 1.400 43.417 42.059 -0.070 0.000 1.295 225 L HN -0.033 nan 8.230 nan 0.000 0.438 226 N N -0.538 118.144 118.700 -0.029 0.000 2.708 226 N HA 0.818 5.559 4.740 0.001 0.000 0.257 226 N C -1.220 174.279 175.510 -0.020 0.000 1.373 226 N CA -0.066 52.970 53.050 -0.023 0.000 0.843 226 N CB 2.736 41.213 38.487 -0.018 0.000 1.503 226 N HN 0.807 nan 8.380 nan 0.000 0.504 227 G N -0.290 108.501 108.800 -0.016 0.000 2.368 227 G HA2 0.525 4.486 3.960 0.001 0.000 0.293 227 G HA3 0.525 4.486 3.960 0.001 0.000 0.293 227 G C -1.357 173.538 174.900 -0.007 0.000 1.467 227 G CA -0.498 44.596 45.100 -0.010 0.000 0.804 227 G HN 0.648 nan 8.290 nan 0.000 0.535 228 M N -0.785 118.814 119.600 -0.001 0.000 2.846 228 M HA 0.946 5.426 4.480 0.001 0.000 0.282 228 M C -0.530 175.777 176.300 0.011 0.000 1.266 228 M CA -1.187 54.113 55.300 -0.001 0.000 0.766 228 M CB 1.940 34.539 32.600 -0.002 0.000 1.739 228 M HN 1.522 nan 8.290 nan 0.000 0.442 229 A N 1.477 124.302 122.820 0.009 0.000 2.413 229 A HA 0.916 5.236 4.320 0.001 0.000 0.307 229 A C -1.057 176.541 177.584 0.022 0.000 1.087 229 A CA -0.993 51.059 52.037 0.026 0.000 0.750 229 A CB 1.813 20.813 19.000 -0.000 0.000 1.296 229 A HN 0.910 nan 8.150 nan 0.000 0.423 230 M N 2.791 122.417 119.600 0.044 0.000 2.142 230 M HA 0.435 4.916 4.480 0.001 0.000 0.299 230 M C -0.838 175.501 176.300 0.065 0.000 0.960 230 M CA -0.740 54.583 55.300 0.037 0.000 0.920 230 M CB 1.561 34.177 32.600 0.026 0.000 1.541 230 M HN 0.535 nan 8.290 nan 0.000 0.429 231 R N 2.356 122.892 120.500 0.059 0.000 2.357 231 R HA 0.686 5.026 4.340 0.001 0.000 0.296 231 R C -0.161 176.192 176.300 0.088 0.000 1.052 231 R CA -0.470 55.689 56.100 0.098 0.000 0.988 231 R CB 1.448 31.807 30.300 0.098 0.000 1.025 231 R HN 0.738 nan 8.270 nan 0.000 0.469 232 V N -0.468 119.504 119.914 0.097 0.000 3.074 232 V HA 0.557 4.678 4.120 0.001 0.000 0.314 232 V C -2.335 173.842 176.094 0.138 0.000 1.117 232 V CA -2.616 59.736 62.300 0.086 0.000 1.014 232 V CB 2.337 34.189 31.823 0.048 0.000 1.057 232 V HN 0.471 nan 8.190 nan 0.000 0.438 233 P HA 0.173 nan 4.420 nan 0.000 0.262 233 P C 0.023 177.429 177.300 0.175 0.000 1.647 233 P CA 0.470 63.716 63.100 0.244 0.000 0.865 233 P CB -1.055 30.740 31.700 0.158 0.000 1.834 234 T N -3.840 110.695 114.554 -0.031 0.000 2.908 234 T HA 0.496 4.847 4.350 0.001 0.000 0.290 234 T C -2.331 171.966 174.700 -0.672 0.000 1.034 234 T CA -2.382 59.592 62.100 -0.210 0.000 1.010 234 T CB 2.503 71.292 68.868 -0.132 0.000 1.068 234 T HN -0.183 nan 8.240 nan 0.000 0.481 235 P HA 0.221 nan 4.420 nan 0.000 0.252 235 P C -0.194 176.836 177.300 -0.450 0.000 1.218 235 P CA 0.282 62.903 63.100 -0.798 0.000 0.807 235 P CB 0.139 31.626 31.700 -0.354 0.000 1.072 236 N N -1.090 117.414 118.700 -0.327 0.000 2.935 236 N HA 0.350 5.090 4.740 0.001 0.000 0.248 236 N C -1.927 173.460 175.510 -0.205 0.000 1.276 236 N CA -0.235 52.672 53.050 -0.238 0.000 0.906 236 N CB 1.159 39.523 38.487 -0.204 0.000 1.564 236 N HN -0.262 nan 8.380 nan 0.000 0.500 237 V N -0.073 119.712 119.914 -0.214 0.000 3.313 237 V HA -0.021 4.099 4.120 0.001 0.000 0.477 237 V C -0.611 175.292 176.094 -0.319 0.000 0.682 237 V CA -0.050 62.137 62.300 -0.189 0.000 2.019 237 V CB -1.392 30.404 31.823 -0.044 0.000 2.473 237 V HN 0.796 nan 8.190 nan 0.000 0.500 238 S N 1.577 116.967 115.700 -0.517 0.000 2.697 238 S HA 0.929 5.399 4.470 0.001 0.000 0.289 238 S C -0.761 173.610 174.600 -0.382 0.000 1.149 238 S CA -0.226 57.581 58.200 -0.656 0.000 0.850 238 S CB 2.518 64.931 63.200 -1.310 0.000 1.151 238 S HN 1.794 nan 8.310 nan 0.000 0.491 239 V N 1.671 121.471 119.914 -0.191 0.000 2.733 239 V HA 0.630 4.750 4.120 0.001 0.000 0.306 239 V C -1.384 174.736 176.094 0.043 0.000 1.084 239 V CA -0.399 61.807 62.300 -0.156 0.000 0.905 239 V CB 1.741 33.227 31.823 -0.562 0.000 1.010 239 V HN 0.661 nan 8.190 nan 0.000 0.424 240 V N 5.369 125.336 119.914 0.088 0.000 2.439 240 V HA 0.502 4.622 4.120 0.001 0.000 0.282 240 V C -0.478 175.611 176.094 -0.008 0.000 1.039 240 V CA -0.317 62.041 62.300 0.097 0.000 0.913 240 V CB 1.850 33.766 31.823 0.153 0.000 0.983 240 V HN 0.957 nan 8.190 nan 0.000 0.460 241 D N 4.588 124.994 120.400 0.009 0.000 2.453 241 D HA 0.370 5.011 4.640 0.001 0.000 0.238 241 D C -0.987 175.340 176.300 0.046 0.000 1.088 241 D CA -0.340 53.650 54.000 -0.017 0.000 0.854 241 D CB 1.447 42.218 40.800 -0.048 0.000 1.076 241 D HN 0.347 nan 8.370 nan 0.000 0.533 242 L N 4.525 125.806 121.223 0.098 0.000 2.296 242 L HA 0.530 4.871 4.340 0.001 0.000 0.286 242 L C -1.357 175.557 176.870 0.073 0.000 1.023 242 L CA -0.637 54.271 54.840 0.113 0.000 0.812 242 L CB 1.738 43.936 42.059 0.232 0.000 1.223 242 L HN 0.169 nan 8.230 nan 0.000 0.421 243 V N 5.590 125.529 119.914 0.041 0.000 2.347 243 V HA 0.839 4.960 4.120 0.001 0.000 0.280 243 V C 0.185 176.297 176.094 0.030 0.000 1.021 243 V CA -0.074 62.242 62.300 0.026 0.000 0.847 243 V CB 0.819 32.648 31.823 0.011 0.000 0.990 243 V HN 0.956 nan 8.190 nan 0.000 0.444 244 A N 4.041 126.883 122.820 0.037 0.000 2.435 244 A HA 0.843 5.163 4.320 0.001 0.000 0.304 244 A C -0.754 176.849 177.584 0.032 0.000 1.064 244 A CA -0.711 51.350 52.037 0.040 0.000 0.727 244 A CB 1.749 20.788 19.000 0.065 0.000 1.284 244 A HN 0.706 nan 8.150 nan 0.000 0.415 245 E N 1.187 121.407 120.200 0.033 0.000 2.167 245 E HA 0.532 4.882 4.350 0.001 0.000 0.284 245 E C -1.044 175.583 176.600 0.045 0.000 1.016 245 E CA -0.197 56.220 56.400 0.028 0.000 0.817 245 E CB 0.553 30.267 29.700 0.024 0.000 1.080 245 E HN 0.435 nan 8.360 nan 0.000 0.397 246 L N 3.704 124.951 121.223 0.040 0.000 2.400 246 L HA 0.317 4.658 4.340 0.001 0.000 0.264 246 L C 1.424 178.330 176.870 0.060 0.000 1.061 246 L CA 0.101 54.983 54.840 0.070 0.000 0.799 246 L CB 1.268 43.363 42.059 0.060 0.000 1.240 246 L HN 0.735 nan 8.230 nan 0.000 0.461 247 E N 0.052 120.296 120.200 0.074 0.000 2.190 247 E HA 0.018 4.368 4.350 0.001 0.000 0.191 247 E C -0.202 176.427 176.600 0.049 0.000 0.978 247 E CA 0.425 56.855 56.400 0.050 0.000 0.839 247 E CB 0.201 29.922 29.700 0.036 0.000 0.787 247 E HN 0.418 nan 8.360 nan 0.000 0.473 248 K N 1.419 121.864 120.400 0.076 0.000 2.087 248 K HA 0.232 4.552 4.320 0.001 0.000 0.255 248 K C 0.041 176.665 176.600 0.040 0.000 0.988 248 K CA -0.496 55.837 56.287 0.076 0.000 0.915 248 K CB 1.225 33.814 32.500 0.149 0.000 1.043 248 K HN -0.032 nan 8.250 nan 0.000 0.457 249 E N 1.982 122.196 120.200 0.024 0.000 2.259 249 E HA 0.173 4.523 4.350 0.001 0.000 0.281 249 E C -0.320 176.260 176.600 -0.034 0.000 1.037 249 E CA -0.230 56.165 56.400 -0.008 0.000 0.854 249 E CB 1.260 30.959 29.700 -0.001 0.000 1.051 249 E HN 0.364 nan 8.360 nan 0.000 0.409 250 V N -0.391 119.467 119.914 -0.094 0.000 3.160 250 V HA 0.726 4.847 4.120 0.001 0.000 0.310 250 V C -0.096 175.920 176.094 -0.130 0.000 1.181 250 V CA -0.999 61.202 62.300 -0.165 0.000 1.047 250 V CB 1.783 33.349 31.823 -0.428 0.000 1.068 250 V HN 0.729 nan 8.190 nan 0.000 0.441 251 T N -2.186 112.291 114.554 -0.129 0.000 2.930 251 T HA 0.611 4.961 4.350 0.001 0.000 0.290 251 T C 0.780 175.422 174.700 -0.098 0.000 1.052 251 T CA -0.047 62.002 62.100 -0.084 0.000 1.017 251 T CB 1.572 70.414 68.868 -0.043 0.000 1.137 251 T HN 0.687 nan 8.240 nan 0.000 0.511 252 V N 1.298 121.176 119.914 -0.061 0.000 2.332 252 V HA -0.135 3.986 4.120 0.001 0.000 0.248 252 V C 2.631 178.717 176.094 -0.014 0.000 1.055 252 V CA 2.186 64.462 62.300 -0.040 0.000 1.038 252 V CB -1.093 30.720 31.823 -0.017 0.000 0.651 252 V HN 0.914 nan 8.190 nan 0.000 0.450 253 E N -0.040 120.157 120.200 -0.006 0.000 2.110 253 E HA -0.193 4.158 4.350 0.001 0.000 0.193 253 E C 2.172 178.782 176.600 0.016 0.000 0.988 253 E CA 1.221 57.631 56.400 0.016 0.000 0.804 253 E CB -0.235 29.474 29.700 0.015 0.000 0.745 253 E HN 0.647 nan 8.360 nan 0.000 0.458 254 E N 0.066 120.262 120.200 -0.007 0.000 2.017 254 E HA -0.150 4.200 4.350 0.001 0.000 0.193 254 E C 2.096 178.730 176.600 0.056 0.000 0.997 254 E CA 1.316 57.726 56.400 0.018 0.000 0.804 254 E CB 0.021 29.702 29.700 -0.032 0.000 0.757 254 E HN 0.067 nan 8.360 nan 0.000 0.448 255 V N 2.145 122.010 119.914 -0.081 0.000 2.261 255 V HA -0.273 3.847 4.120 0.001 0.000 0.246 255 V C 1.950 178.096 176.094 0.087 0.000 1.047 255 V CA 1.774 64.049 62.300 -0.041 0.000 1.015 255 V CB -0.582 31.128 31.823 -0.188 0.000 0.642 255 V HN 0.263 nan 8.190 nan 0.000 0.446 256 N N 0.498 119.241 118.700 0.072 0.000 2.149 256 N HA -0.132 4.608 4.740 0.001 0.000 0.188 256 N C 1.867 177.377 175.510 0.001 0.000 1.019 256 N CA 1.687 54.818 53.050 0.135 0.000 0.857 256 N CB -0.540 38.082 38.487 0.225 0.000 0.997 256 N HN 0.505 nan 8.380 nan 0.000 0.426 257 A N 0.880 123.698 122.820 -0.003 0.000 1.933 257 A HA 0.016 4.336 4.320 0.001 0.000 0.218 257 A C 2.369 179.922 177.584 -0.051 0.000 1.175 257 A CA 1.904 53.906 52.037 -0.058 0.000 0.628 257 A CB -0.767 18.232 19.000 -0.002 0.000 0.814 257 A HN 0.322 nan 8.150 nan 0.000 0.444 258 A N -0.216 122.638 122.820 0.056 0.000 1.877 258 A HA -0.025 4.295 4.320 0.001 0.000 0.216 258 A C 2.186 179.786 177.584 0.027 0.000 1.186 258 A CA 1.464 53.547 52.037 0.076 0.000 0.620 258 A CB -0.638 18.514 19.000 0.254 0.000 0.822 258 A HN 0.461 nan 8.150 nan 0.000 0.443 259 L N -0.524 120.730 121.223 0.052 0.000 1.989 259 L HA -0.228 4.112 4.340 0.001 0.000 0.211 259 L C 2.692 179.501 176.870 -0.102 0.000 1.071 259 L CA 2.081 56.950 54.840 0.048 0.000 0.749 259 L CB -0.438 41.702 42.059 0.135 0.000 0.890 259 L HN 0.457 nan 8.230 nan 0.000 0.431 260 K N 0.141 120.292 120.400 -0.414 0.000 2.147 260 K HA -0.194 4.126 4.320 0.001 0.000 0.205 260 K C 2.059 178.494 176.600 -0.276 0.000 1.049 260 K CA 1.298 57.176 56.287 -0.681 0.000 0.936 260 K CB -0.020 31.807 32.500 -1.121 0.000 0.722 260 K HN 0.303 nan 8.250 nan 0.000 0.446 261 A N 1.017 123.736 122.820 -0.167 0.000 1.873 261 A HA -0.041 4.280 4.320 0.001 0.000 0.215 261 A C 2.318 179.872 177.584 -0.050 0.000 1.186 261 A CA 1.648 53.633 52.037 -0.086 0.000 0.616 261 A CB -0.714 18.250 19.000 -0.059 0.000 0.823 261 A HN 0.444 nan 8.150 nan 0.000 0.442 262 A N -0.067 122.732 122.820 -0.034 0.000 1.902 262 A HA 0.166 4.486 4.320 0.001 0.000 0.217 262 A C 2.483 180.073 177.584 0.011 0.000 1.181 262 A CA 2.050 54.085 52.037 -0.003 0.000 0.623 262 A CB -1.008 18.004 19.000 0.020 0.000 0.818 262 A HN 1.072 nan 8.150 nan 0.000 0.443 263 A N -0.421 122.408 122.820 0.016 0.000 1.972 263 A HA -0.158 4.162 4.320 0.001 0.000 0.219 263 A C 1.866 179.470 177.584 0.032 0.000 1.169 263 A CA 1.678 53.743 52.037 0.047 0.000 0.635 263 A CB -0.387 18.668 19.000 0.091 0.000 0.810 263 A HN 0.646 nan 8.150 nan 0.000 0.446 264 E N -1.085 119.117 120.200 0.004 0.000 2.447 264 E HA 0.146 4.496 4.350 0.001 0.000 0.195 264 E C 1.492 178.094 176.600 0.003 0.000 1.028 264 E CA 0.208 56.612 56.400 0.006 0.000 0.876 264 E CB 0.203 29.898 29.700 -0.008 0.000 0.885 264 E HN 0.581 nan 8.360 nan 0.000 0.500 265 G N 0.789 109.588 108.800 -0.002 0.000 3.374 265 G HA2 -0.078 3.883 3.960 0.001 0.000 0.200 265 G HA3 -0.078 3.883 3.960 0.001 0.000 0.200 265 G C 0.880 175.783 174.900 0.004 0.000 1.801 265 G CA -0.080 45.019 45.100 -0.002 0.000 0.842 265 G HN 0.101 nan 8.290 nan 0.000 0.688 266 E N -0.233 119.967 120.200 0.001 0.000 2.097 266 E HA -0.116 4.235 4.350 0.001 0.000 0.196 266 E C 2.067 178.671 176.600 0.007 0.000 1.000 266 E CA 0.985 57.387 56.400 0.002 0.000 0.804 266 E CB -0.213 29.485 29.700 -0.002 0.000 0.740 266 E HN 0.335 nan 8.360 nan 0.000 0.454 267 L N 0.903 122.135 121.223 0.015 0.000 2.611 267 L HA 0.141 4.481 4.340 0.001 0.000 0.229 267 L C 0.942 177.830 176.870 0.031 0.000 1.137 267 L CA -0.263 54.592 54.840 0.024 0.000 0.901 267 L CB -0.026 42.058 42.059 0.041 0.000 1.098 267 L HN -0.025 nan 8.230 nan 0.000 0.456 268 K N 0.760 121.176 120.400 0.026 0.000 2.550 268 K HA 0.066 4.386 4.320 0.001 0.000 0.280 268 K C 1.284 177.901 176.600 0.029 0.000 0.987 268 K CA 1.119 57.425 56.287 0.031 0.000 1.048 268 K CB 0.271 32.785 32.500 0.023 0.000 0.879 268 K HN 0.244 nan 8.250 nan 0.000 0.491 269 G N 3.202 112.023 108.800 0.035 0.000 2.205 269 G HA2 -0.275 3.686 3.960 0.001 0.000 0.261 269 G HA3 -0.275 3.686 3.960 0.001 0.000 0.261 269 G C 0.638 175.559 174.900 0.034 0.000 0.980 269 G CA 0.526 45.644 45.100 0.029 0.000 0.632 269 G HN 0.633 nan 8.290 nan 0.000 0.533 270 I N -1.187 119.408 120.570 0.042 0.000 3.873 270 I HA 0.435 4.605 4.170 0.001 0.000 0.284 270 I C 0.616 176.779 176.117 0.077 0.000 1.186 270 I CA -0.012 61.317 61.300 0.048 0.000 1.362 270 I CB 0.457 38.472 38.000 0.026 0.000 1.432 270 I HN 0.165 nan 8.210 nan 0.000 0.454 271 L N 1.016 122.289 121.223 0.083 0.000 2.334 271 L HA 0.853 5.193 4.340 0.001 0.000 0.276 271 L C -0.532 176.409 176.870 0.118 0.000 1.014 271 L CA -0.370 54.537 54.840 0.113 0.000 0.815 271 L CB 1.399 43.531 42.059 0.120 0.000 1.268 271 L HN 0.082 nan 8.230 nan 0.000 0.428 272 A N 3.626 126.532 122.820 0.143 0.000 2.527 272 A HA 0.721 5.041 4.320 0.001 0.000 0.293 272 A C -2.145 175.573 177.584 0.223 0.000 1.117 272 A CA -0.465 51.671 52.037 0.165 0.000 0.723 272 A CB 1.230 20.318 19.000 0.147 0.000 1.313 272 A HN 0.743 nan 8.150 nan 0.000 0.411 273 Y N 0.473 120.816 120.300 0.073 0.000 2.406 273 Y HA 0.667 5.218 4.550 0.001 0.000 0.340 273 Y C -0.422 175.527 175.900 0.082 0.000 0.975 273 Y CA -0.366 57.773 58.100 0.064 0.000 1.056 273 Y CB 2.123 40.610 38.460 0.045 0.000 1.210 273 Y HN 0.736 nan 8.280 nan 0.000 0.448 274 S N 4.243 119.654 115.700 -0.481 0.000 2.614 274 S HA 0.348 4.818 4.470 0.001 0.000 0.288 274 S C -0.452 173.909 174.600 -0.397 0.000 1.137 274 S CA -0.603 57.425 58.200 -0.286 0.000 0.992 274 S CB 1.090 64.297 63.200 0.011 0.000 1.026 274 S HN 0.893 nan 8.310 nan 0.000 0.486 275 E N 2.062 122.102 120.200 -0.267 0.000 2.465 275 E HA 0.141 4.492 4.350 0.001 0.000 0.195 275 E C -0.195 176.368 176.600 -0.061 0.000 1.028 275 E CA 0.064 56.370 56.400 -0.158 0.000 0.899 275 E CB 0.481 30.139 29.700 -0.069 0.000 1.032 275 E HN 0.620 nan 8.360 nan 0.000 0.468 276 E N 1.936 122.110 120.200 -0.044 0.000 2.248 276 E HA 0.158 4.509 4.350 0.001 0.000 0.272 276 E C -2.241 174.364 176.600 0.009 0.000 1.008 276 E CA -2.032 54.355 56.400 -0.022 0.000 0.856 276 E CB 1.147 30.822 29.700 -0.042 0.000 1.120 276 E HN -0.050 nan 8.360 nan 0.000 0.397 277 P HA 0.197 nan 4.420 nan 0.000 0.219 277 P C -0.409 176.907 177.300 0.027 0.000 1.832 277 P CA 0.088 63.209 63.100 0.036 0.000 1.014 277 P CB -0.063 31.649 31.700 0.019 0.000 1.939 278 L N 1.396 122.640 121.223 0.034 0.000 2.454 278 L HA 0.556 4.897 4.340 0.001 0.000 0.256 278 L C 1.058 177.917 176.870 -0.018 0.000 1.136 278 L CA -1.066 53.739 54.840 -0.059 0.000 0.804 278 L CB 1.296 43.240 42.059 -0.191 0.000 1.181 278 L HN 0.039 nan 8.230 nan 0.000 0.469 279 V N -2.829 117.009 119.914 -0.127 0.000 3.113 279 V HA 0.381 4.502 4.120 0.001 0.000 0.316 279 V C 0.910 176.826 176.094 -0.296 0.000 1.125 279 V CA -0.022 62.227 62.300 -0.084 0.000 1.026 279 V CB 1.440 33.259 31.823 -0.005 0.000 1.080 279 V HN 0.920 nan 8.190 nan 0.000 0.444 280 S N 0.761 116.368 115.700 -0.155 0.000 2.381 280 S HA -0.268 4.203 4.470 0.001 0.000 0.230 280 S C 1.810 176.333 174.600 -0.129 0.000 1.052 280 S CA 1.960 60.090 58.200 -0.117 0.000 1.068 280 S CB -0.809 62.476 63.200 0.141 0.000 0.918 280 S HN 0.825 nan 8.310 nan 0.000 0.448 281 R N 1.565 122.000 120.500 -0.110 0.000 2.170 281 R HA -0.062 4.278 4.340 0.001 0.000 0.242 281 R C 1.525 177.723 176.300 -0.170 0.000 1.145 281 R CA 1.509 57.539 56.100 -0.116 0.000 0.984 281 R CB -1.005 29.238 30.300 -0.095 0.000 0.869 281 R HN 0.626 nan 8.270 nan 0.000 0.455 282 D N -0.803 119.438 120.400 -0.264 0.000 2.312 282 D HA -0.111 4.529 4.640 0.001 0.000 0.211 282 D C 0.980 176.933 176.300 -0.578 0.000 0.964 282 D CA 0.876 54.627 54.000 -0.415 0.000 0.877 282 D CB -0.070 40.419 40.800 -0.519 0.000 0.924 282 D HN 0.321 nan 8.370 nan 0.000 0.515 283 Y N 0.176 120.276 120.300 -0.334 0.000 2.468 283 Y HA 0.105 4.655 4.550 -0.000 0.000 0.268 283 Y C 0.699 176.517 175.900 -0.135 0.000 1.177 283 Y CA -0.630 57.316 58.100 -0.257 0.000 1.265 283 Y CB -0.154 38.112 38.460 -0.324 0.000 1.103 283 Y HN -0.205 nan 8.280 nan 0.000 0.522 284 N N 0.727 119.405 118.700 -0.037 0.000 2.475 284 N HA 0.302 5.043 4.740 0.001 0.000 0.267 284 N C 1.009 176.524 175.510 0.010 0.000 1.169 284 N CA 1.370 54.412 53.050 -0.013 0.000 0.947 284 N CB 0.659 39.111 38.487 -0.058 0.000 1.061 284 N HN 0.457 nan 8.380 nan 0.000 0.466 285 G N 1.508 110.357 108.800 0.082 0.000 2.213 285 G HA2 -0.257 3.703 3.960 0.001 0.000 0.236 285 G HA3 -0.257 3.703 3.960 0.001 0.000 0.236 285 G C 0.212 175.119 174.900 0.010 0.000 0.991 285 G CA 0.216 45.358 45.100 0.069 0.000 0.629 285 G HN 0.802 nan 8.290 nan 0.000 0.517 286 S N 1.353 117.066 115.700 0.022 0.000 2.515 286 S HA 0.403 4.873 4.470 0.001 0.000 0.285 286 S C 1.888 176.474 174.600 -0.024 0.000 1.265 286 S CA 1.304 59.516 58.200 0.020 0.000 1.079 286 S CB 0.693 63.977 63.200 0.141 0.000 0.877 286 S HN 1.178 nan 8.310 nan 0.000 0.493 287 T N 2.102 116.576 114.554 -0.133 0.000 3.067 287 T HA 0.082 4.433 4.350 0.001 0.000 0.257 287 T C 0.951 175.615 174.700 -0.060 0.000 1.105 287 T CA 0.440 62.382 62.100 -0.263 0.000 1.104 287 T CB -0.633 67.836 68.868 -0.665 0.000 0.925 287 T HN 0.584 nan 8.240 nan 0.000 0.498 288 V N 0.346 120.271 119.914 0.017 0.000 3.237 288 V HA 0.392 4.513 4.120 0.001 0.000 0.305 288 V C 1.265 177.429 176.094 0.116 0.000 1.096 288 V CA -0.025 62.315 62.300 0.067 0.000 1.130 288 V CB 0.752 32.625 31.823 0.083 0.000 1.048 288 V HN 0.264 nan 8.190 nan 0.000 0.484 289 S N 0.810 116.578 115.700 0.113 0.000 2.425 289 S HA 0.136 4.607 4.470 0.001 0.000 0.225 289 S C 0.874 175.568 174.600 0.155 0.000 1.024 289 S CA 0.948 59.229 58.200 0.136 0.000 0.951 289 S CB 0.019 63.278 63.200 0.098 0.000 0.796 289 S HN 1.101 nan 8.310 nan 0.000 0.498 290 S N 0.736 116.527 115.700 0.151 0.000 2.566 290 S HA 0.486 4.957 4.470 0.001 0.000 0.273 290 S C -1.421 173.261 174.600 0.138 0.000 1.157 290 S CA -0.560 57.735 58.200 0.159 0.000 0.938 290 S CB 1.563 64.879 63.200 0.192 0.000 1.087 290 S HN 0.075 nan 8.310 nan 0.000 0.474 291 T N 5.529 120.154 114.554 0.118 0.000 2.833 291 T HA 0.405 4.755 4.350 0.001 0.000 0.297 291 T C -0.209 174.515 174.700 0.040 0.000 1.015 291 T CA -0.528 61.643 62.100 0.120 0.000 0.963 291 T CB 0.397 69.379 68.868 0.190 0.000 0.955 291 T HN 0.556 nan 8.240 nan 0.000 0.449 292 I N 3.212 123.779 120.570 -0.005 0.000 2.581 292 I HA 0.060 4.230 4.170 0.001 0.000 0.285 292 I C 0.809 176.867 176.117 -0.098 0.000 1.129 292 I CA -0.441 60.787 61.300 -0.120 0.000 1.397 292 I CB -0.120 37.875 38.000 -0.008 0.000 1.399 292 I HN 0.701 nan 8.210 nan 0.000 0.537 293 D N 5.618 125.943 120.400 -0.126 0.000 2.470 293 D HA 0.356 4.996 4.640 0.001 0.000 0.226 293 D C 1.223 177.460 176.300 -0.104 0.000 1.196 293 D CA -0.067 53.925 54.000 -0.014 0.000 0.979 293 D CB 0.860 41.671 40.800 0.017 0.000 1.059 293 D HN 0.632 nan 8.370 nan 0.000 0.515 294 A N 3.830 126.532 122.820 -0.196 0.000 1.948 294 A HA -0.170 4.151 4.320 0.001 0.000 0.220 294 A C 2.025 179.565 177.584 -0.072 0.000 1.177 294 A CA 0.972 52.896 52.037 -0.188 0.000 0.636 294 A CB -0.531 18.188 19.000 -0.468 0.000 0.815 294 A HN 0.700 nan 8.150 nan 0.000 0.449 295 L N -0.085 121.104 121.223 -0.057 0.000 2.456 295 L HA -0.082 4.258 4.340 0.001 0.000 0.224 295 L C 1.900 178.758 176.870 -0.019 0.000 1.148 295 L CA 1.030 55.859 54.840 -0.020 0.000 0.825 295 L CB -0.227 41.831 42.059 -0.002 0.000 0.937 295 L HN 0.327 nan 8.230 nan 0.000 0.450 296 S N -2.061 113.616 115.700 -0.038 0.000 2.511 296 S HA 0.035 4.505 4.470 0.001 0.000 0.214 296 S C 0.878 175.446 174.600 -0.053 0.000 0.997 296 S CA -0.180 57.990 58.200 -0.051 0.000 0.908 296 S CB 0.116 63.268 63.200 -0.081 0.000 0.803 296 S HN 0.315 nan 8.310 nan 0.000 0.504 297 T N 3.236 117.762 114.554 -0.046 0.000 2.908 297 T HA 0.259 4.609 4.350 0.001 0.000 0.301 297 T C -0.353 174.329 174.700 -0.029 0.000 1.019 297 T CA 0.589 62.668 62.100 -0.036 0.000 1.152 297 T CB 0.220 69.080 68.868 -0.012 0.000 0.966 297 T HN 0.286 nan 8.240 nan 0.000 0.540 298 M N 3.485 123.065 119.600 -0.033 0.000 2.386 298 M HA 0.608 5.088 4.480 0.001 0.000 0.293 298 M C -1.865 174.413 176.300 -0.036 0.000 1.120 298 M CA -0.686 54.596 55.300 -0.030 0.000 0.909 298 M CB 1.683 34.266 32.600 -0.028 0.000 1.661 298 M HN 0.396 nan 8.290 nan 0.000 0.452 299 V N 5.248 125.140 119.914 -0.037 0.000 2.823 299 V HA 0.661 4.781 4.120 0.001 0.000 0.312 299 V C -0.854 175.220 176.094 -0.032 0.000 1.072 299 V CA -0.625 61.648 62.300 -0.044 0.000 0.937 299 V CB 2.397 34.182 31.823 -0.064 0.000 1.013 299 V HN 0.816 nan 8.190 nan 0.000 0.430 300 I N 2.125 122.677 120.570 -0.030 0.000 2.534 300 I HA 0.431 4.601 4.170 0.001 0.000 0.288 300 I C -0.328 175.775 176.117 -0.022 0.000 1.077 300 I CA -0.415 60.872 61.300 -0.022 0.000 1.051 300 I CB 2.035 40.025 38.000 -0.016 0.000 1.234 300 I HN 0.637 nan 8.210 nan 0.000 0.425 301 D N 4.707 125.096 120.400 -0.018 0.000 2.882 301 D HA -0.212 4.428 4.640 0.001 0.000 0.229 301 D C 1.297 177.585 176.300 -0.020 0.000 1.167 301 D CA 1.834 55.825 54.000 -0.016 0.000 0.759 301 D CB -0.891 39.902 40.800 -0.011 0.000 1.088 301 D HN 1.135 nan 8.370 nan 0.000 0.425 302 G N -0.754 108.028 108.800 -0.030 0.000 2.228 302 G HA2 -0.442 3.519 3.960 0.001 0.000 0.270 302 G HA3 -0.442 3.519 3.960 0.001 0.000 0.270 302 G C 1.241 176.111 174.900 -0.049 0.000 0.976 302 G CA 1.161 46.236 45.100 -0.041 0.000 0.636 302 G HN 0.444 nan 8.290 nan 0.000 0.542 303 K N -1.039 119.340 120.400 -0.035 0.000 2.399 303 K HA 0.334 4.655 4.320 0.001 0.000 0.196 303 K C 1.091 177.676 176.600 -0.024 0.000 1.103 303 K CA 0.279 56.550 56.287 -0.027 0.000 0.986 303 K CB 0.494 32.989 32.500 -0.008 0.000 0.952 303 K HN 0.551 nan 8.250 nan 0.000 0.541 304 M N 2.048 121.634 119.600 -0.024 0.000 2.066 304 M HA 0.247 4.728 4.480 0.001 0.000 0.340 304 M C -1.173 175.111 176.300 -0.025 0.000 1.053 304 M CA -0.400 54.890 55.300 -0.016 0.000 0.983 304 M CB 1.330 33.925 32.600 -0.009 0.000 1.520 304 M HN -0.226 nan 8.290 nan 0.000 0.428 305 V N 5.288 125.189 119.914 -0.022 0.000 2.732 305 V HA 0.604 4.724 4.120 0.001 0.000 0.310 305 V C -1.136 174.957 176.094 -0.001 0.000 1.053 305 V CA -0.619 61.665 62.300 -0.027 0.000 0.957 305 V CB 2.158 33.952 31.823 -0.050 0.000 1.018 305 V HN 0.925 nan 8.190 nan 0.000 0.452 306 K N 4.440 124.835 120.400 -0.008 0.000 2.413 306 K HA 0.714 5.035 4.320 0.001 0.000 0.257 306 K C -1.951 174.638 176.600 -0.018 0.000 0.946 306 K CA -0.508 55.775 56.287 -0.007 0.000 0.823 306 K CB 1.808 34.295 32.500 -0.022 0.000 1.109 306 K HN 0.551 nan 8.250 nan 0.000 0.427 307 V N 4.126 124.038 119.914 -0.004 0.000 2.656 307 V HA 0.458 4.578 4.120 0.001 0.000 0.307 307 V C -0.740 175.265 176.094 -0.148 0.000 1.051 307 V CA -0.944 61.312 62.300 -0.073 0.000 0.893 307 V CB 1.899 33.712 31.823 -0.017 0.000 0.999 307 V HN 0.509 nan 8.190 nan 0.000 0.426 308 V N 3.079 122.835 119.914 -0.263 0.000 2.540 308 V HA 0.740 4.860 4.120 0.001 0.000 0.302 308 V C -0.183 175.622 176.094 -0.481 0.000 1.035 308 V CA -0.234 61.867 62.300 -0.331 0.000 0.873 308 V CB 1.975 33.608 31.823 -0.316 0.000 0.992 308 V HN 0.908 nan 8.190 nan 0.000 0.428 309 S N 3.835 119.239 115.700 -0.494 0.000 2.541 309 S HA 0.711 5.182 4.470 0.001 0.000 0.280 309 S C -1.555 172.834 174.600 -0.352 0.000 1.112 309 S CA -0.561 57.365 58.200 -0.457 0.000 0.925 309 S CB 1.022 63.897 63.200 -0.543 0.000 1.067 309 S HN 0.523 nan 8.310 nan 0.000 0.479 310 W N 3.461 124.638 121.300 -0.205 0.000 2.375 310 W HA 0.637 5.296 4.660 -0.002 0.000 0.336 310 W C -0.359 176.192 176.519 0.054 0.000 1.160 310 W CA -0.503 56.705 57.345 -0.228 0.000 1.266 310 W CB 0.661 29.602 29.460 -0.865 0.000 1.195 310 W HN 0.692 nan 8.180 nan 0.000 0.599 311 Y N -0.526 119.844 120.300 0.115 0.000 2.479 311 Y HA 0.317 4.868 4.550 0.001 0.000 0.338 311 Y C -0.945 175.017 175.900 0.104 0.000 1.055 311 Y CA -1.671 56.490 58.100 0.102 0.000 1.023 311 Y CB 1.241 39.758 38.460 0.094 0.000 1.287 311 Y HN 0.304 nan 8.280 nan 0.000 0.447 312 D N 3.789 124.302 120.400 0.189 0.000 2.352 312 D HA 0.010 4.651 4.640 0.001 0.000 0.245 312 D C 0.573 176.941 176.300 0.114 0.000 1.224 312 D CA -0.176 53.876 54.000 0.087 0.000 0.879 312 D CB 0.588 41.470 40.800 0.136 0.000 1.057 312 D HN 0.843 nan 8.370 nan 0.000 0.491 313 N N 3.001 121.674 118.700 -0.045 0.000 2.550 313 N HA -0.130 4.610 4.740 0.001 0.000 0.186 313 N C 0.649 176.269 175.510 0.183 0.000 1.110 313 N CA 0.569 53.682 53.050 0.104 0.000 0.912 313 N CB 0.298 38.724 38.487 -0.101 0.000 0.968 313 N HN 0.548 nan 8.380 nan 0.000 0.448 314 E N 0.148 120.459 120.200 0.186 0.000 2.175 314 E HA 0.031 4.381 4.350 0.001 0.000 0.195 314 E C 1.330 178.060 176.600 0.217 0.000 0.934 314 E CA 0.838 57.377 56.400 0.231 0.000 0.870 314 E CB 0.248 30.140 29.700 0.319 0.000 0.838 314 E HN 0.354 nan 8.360 nan 0.000 0.474 315 T N 0.361 115.045 114.554 0.217 0.000 2.735 315 T HA -0.050 4.301 4.350 0.001 0.000 0.256 315 T C 1.955 176.824 174.700 0.282 0.000 1.042 315 T CA 1.003 63.228 62.100 0.208 0.000 1.147 315 T CB -0.754 68.209 68.868 0.158 0.000 0.865 315 T HN 0.267 nan 8.240 nan 0.000 0.421 316 G N 0.664 109.604 108.800 0.234 0.000 2.631 316 G HA2 -0.339 3.622 3.960 0.001 0.000 0.219 316 G HA3 -0.339 3.622 3.960 0.001 0.000 0.219 316 G C 1.377 176.424 174.900 0.244 0.000 1.214 316 G CA 1.308 46.539 45.100 0.219 0.000 0.785 316 G HN 0.500 nan 8.290 nan 0.000 0.596 317 Y N 1.898 122.293 120.300 0.158 0.000 2.151 317 Y HA -0.209 4.342 4.550 0.001 0.000 0.284 317 Y C 3.221 179.172 175.900 0.085 0.000 1.166 317 Y CA 2.026 60.197 58.100 0.119 0.000 1.163 317 Y CB -0.218 38.321 38.460 0.131 0.000 0.974 317 Y HN 0.245 nan 8.280 nan 0.000 0.511 318 S N -1.030 114.728 115.700 0.096 0.000 2.383 318 S HA -0.197 4.274 4.470 0.001 0.000 0.227 318 S C 1.511 176.015 174.600 -0.160 0.000 1.026 318 S CA 1.446 59.609 58.200 -0.061 0.000 0.981 318 S CB -0.487 62.685 63.200 -0.046 0.000 0.818 318 S HN 0.619 nan 8.310 nan 0.000 0.472 319 H N 1.311 120.343 119.070 -0.064 0.000 2.389 319 H HA 0.120 4.676 4.556 0.000 0.000 0.299 319 H C 2.344 177.611 175.328 -0.102 0.000 1.081 319 H CA 1.084 57.093 56.048 -0.065 0.000 1.345 319 H CB 0.004 29.749 29.762 -0.029 0.000 1.393 319 H HN 0.052 nan 8.280 nan 0.000 0.520 320 R N 0.285 120.753 120.500 -0.053 0.000 2.083 320 R HA -0.090 4.250 4.340 0.001 0.000 0.237 320 R C 2.365 178.536 176.300 -0.215 0.000 1.137 320 R CA 0.890 56.904 56.100 -0.144 0.000 0.951 320 R CB -1.017 29.172 30.300 -0.185 0.000 0.851 320 R HN 0.260 nan 8.270 nan 0.000 0.434 321 V N 0.715 120.440 119.914 -0.314 0.000 2.343 321 V HA -0.189 3.932 4.120 0.001 0.000 0.247 321 V C 2.557 178.554 176.094 -0.163 0.000 1.051 321 V CA 1.466 63.614 62.300 -0.254 0.000 1.036 321 V CB -0.428 31.250 31.823 -0.243 0.000 0.654 321 V HN 0.027 nan 8.190 nan 0.000 0.451 322 V N 0.228 120.048 119.914 -0.157 0.000 2.343 322 V HA -0.251 3.869 4.120 0.001 0.000 0.247 322 V C 2.279 178.323 176.094 -0.084 0.000 1.051 322 V CA 2.185 64.409 62.300 -0.127 0.000 1.036 322 V CB -0.721 31.006 31.823 -0.160 0.000 0.654 322 V HN 0.559 nan 8.190 nan 0.000 0.451 323 D N -0.048 120.312 120.400 -0.066 0.000 2.117 323 D HA -0.161 4.479 4.640 0.001 0.000 0.197 323 D C 1.958 178.246 176.300 -0.021 0.000 0.987 323 D CA 1.220 55.201 54.000 -0.032 0.000 0.829 323 D CB -0.357 40.424 40.800 -0.032 0.000 0.961 323 D HN 0.373 nan 8.370 nan 0.000 0.460 324 L N 0.870 122.055 121.223 -0.063 0.000 2.046 324 L HA -0.050 4.290 4.340 0.001 0.000 0.208 324 L C 2.121 178.967 176.870 -0.040 0.000 1.077 324 L CA 1.738 56.546 54.840 -0.053 0.000 0.747 324 L CB -0.721 41.273 42.059 -0.108 0.000 0.896 324 L HN -0.020 nan 8.230 nan 0.000 0.432 325 A N -0.348 122.431 122.820 -0.069 0.000 1.908 325 A HA -0.170 4.150 4.320 0.001 0.000 0.218 325 A C 2.419 179.970 177.584 -0.056 0.000 1.181 325 A CA 2.047 54.038 52.037 -0.077 0.000 0.627 325 A CB -1.174 17.774 19.000 -0.088 0.000 0.818 325 A HN 0.598 nan 8.150 nan 0.000 0.445 326 A N -2.145 120.658 122.820 -0.030 0.000 1.970 326 A HA 0.064 4.384 4.320 0.001 0.000 0.216 326 A C 2.082 179.675 177.584 0.015 0.000 1.170 326 A CA 1.385 53.413 52.037 -0.014 0.000 0.645 326 A CB -0.638 18.358 19.000 -0.007 0.000 0.816 326 A HN 0.680 nan 8.150 nan 0.000 0.447 327 Y N 0.503 120.751 120.300 -0.088 0.000 2.133 327 Y HA -0.144 4.407 4.550 0.001 0.000 0.287 327 Y C 1.982 177.823 175.900 -0.098 0.000 1.134 327 Y CA 1.670 59.721 58.100 -0.082 0.000 1.133 327 Y CB -0.287 38.111 38.460 -0.103 0.000 0.987 327 Y HN 0.244 nan 8.280 nan 0.000 0.502 328 I N 0.039 120.507 120.570 -0.169 0.000 2.163 328 I HA -0.374 3.797 4.170 0.001 0.000 0.243 328 I C 2.662 178.695 176.117 -0.140 0.000 1.085 328 I CA 1.359 62.487 61.300 -0.286 0.000 1.347 328 I CB -0.783 37.032 38.000 -0.309 0.000 1.044 328 I HN 0.368 nan 8.210 nan 0.000 0.408 329 A N 0.536 123.296 122.820 -0.099 0.000 1.892 329 A HA -0.291 4.029 4.320 0.001 0.000 0.218 329 A C 2.453 179.993 177.584 -0.073 0.000 1.188 329 A CA 2.451 54.451 52.037 -0.062 0.000 0.631 329 A CB -1.021 17.948 19.000 -0.052 0.000 0.822 329 A HN 0.544 nan 8.150 nan 0.000 0.447 330 S N -1.057 114.575 115.700 -0.114 0.000 2.469 330 S HA -0.100 4.370 4.470 0.001 0.000 0.238 330 S C 1.485 175.997 174.600 -0.146 0.000 0.998 330 S CA 1.417 59.543 58.200 -0.123 0.000 0.957 330 S CB -0.166 62.958 63.200 -0.128 0.000 0.764 330 S HN 0.408 nan 8.310 nan 0.000 0.514 331 K N 1.263 121.564 120.400 -0.165 0.000 2.374 331 K HA 0.345 4.666 4.320 0.001 0.000 0.196 331 K C 0.848 177.435 176.600 -0.022 0.000 1.023 331 K CA 0.616 56.842 56.287 -0.103 0.000 1.103 331 K CB 0.127 32.589 32.500 -0.063 0.000 0.848 331 K HN 0.581 nan 8.250 nan 0.000 0.528 332 G N 1.470 110.263 108.800 -0.011 0.000 3.363 332 G HA2 -0.056 3.904 3.960 0.001 0.000 0.685 332 G HA3 -0.056 3.904 3.960 0.001 0.000 0.685 332 G C -1.471 173.451 174.900 0.038 0.000 1.199 332 G CA -0.886 44.217 45.100 0.006 0.000 0.946 332 G HN 0.002 nan 8.290 nan 0.000 0.558 333 L N 0.000 121.238 121.223 0.026 0.000 2.949 333 L HA 0.000 4.340 4.340 0.001 0.000 0.249 333 L CA 0.000 54.863 54.840 0.039 0.000 0.813 333 L CB 0.000 42.070 42.059 0.018 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502