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 3dbv_1_Q DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDTGXGANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX 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 0.000 177.566 177.584 -0.031 0.000 1.274 0 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 0 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 1 V N 2.380 122.273 119.914 -0.036 0.000 2.673 1 V HA 0.398 4.521 4.120 0.005 0.000 0.303 1 V C -0.096 175.967 176.094 -0.051 0.000 1.046 1 V CA 0.498 62.774 62.300 -0.040 0.000 1.126 1 V CB 0.664 32.461 31.823 -0.044 0.000 0.934 1 V HN 0.486 nan 8.190 nan 0.000 0.487 2 K N 4.641 125.011 120.400 -0.050 0.000 2.201 2 K HA 0.603 4.927 4.320 0.005 0.000 0.278 2 K C -0.873 175.671 176.600 -0.094 0.000 1.027 2 K CA -0.118 56.134 56.287 -0.059 0.000 0.909 2 K CB 1.686 34.164 32.500 -0.036 0.000 1.062 2 K HN 0.561 nan 8.250 nan 0.000 0.465 3 V N 1.761 121.610 119.914 -0.108 0.000 2.769 3 V HA 0.754 4.877 4.120 0.005 0.000 0.312 3 V C 0.125 176.116 176.094 -0.172 0.000 1.061 3 V CA -0.893 61.314 62.300 -0.154 0.000 0.931 3 V CB 2.129 33.876 31.823 -0.127 0.000 1.010 3 V HN 0.841 nan 8.190 nan 0.000 0.433 4 G N 3.234 111.853 108.800 -0.303 0.000 2.542 4 G HA2 0.771 4.734 3.960 0.005 0.000 0.311 4 G HA3 0.771 4.734 3.960 0.005 0.000 0.311 4 G C -1.290 173.433 174.900 -0.295 0.000 1.298 4 G CA -0.545 44.349 45.100 -0.343 0.000 0.973 4 G HN 0.571 nan 8.290 nan 0.000 0.487 5 I N 1.320 121.845 120.570 -0.074 0.000 2.433 5 I HA 0.276 4.449 4.170 0.005 0.000 0.292 5 I C -0.717 175.482 176.117 0.136 0.000 1.001 5 I CA -0.965 60.360 61.300 0.041 0.000 1.119 5 I CB 2.358 40.479 38.000 0.202 0.000 1.289 5 I HN 0.349 nan 8.210 nan 0.000 0.438 6 N N 4.419 123.209 118.700 0.151 0.000 2.558 6 N HA 0.564 5.307 4.740 0.005 0.000 0.242 6 N C -0.309 175.360 175.510 0.266 0.000 0.979 6 N CA 0.007 53.215 53.050 0.262 0.000 0.931 6 N CB 1.137 39.815 38.487 0.318 0.000 1.122 6 N HN 0.873 nan 8.380 nan 0.000 0.508 7 G N 2.921 111.884 108.800 0.271 0.000 2.788 7 G HA2 -0.188 3.775 3.960 0.005 0.000 0.301 7 G HA3 -0.188 3.775 3.960 0.005 0.000 0.301 7 G C -0.732 174.342 174.900 0.290 0.000 1.000 7 G CA -0.849 44.402 45.100 0.251 0.000 1.267 7 G HN 0.462 nan 8.290 nan 0.000 0.578 8 F N 3.057 123.060 119.950 0.089 0.000 2.659 8 F HA 0.503 5.033 4.527 0.004 0.000 0.360 8 F C 1.159 176.993 175.800 0.057 0.000 1.218 8 F CA 0.116 58.153 58.000 0.062 0.000 1.317 8 F CB -0.159 38.857 39.000 0.027 0.000 1.697 8 F HN 0.529 nan 8.300 nan 0.000 0.637 9 G N 1.873 110.686 108.800 0.021 0.000 2.849 9 G HA2 0.177 4.140 3.960 0.005 0.000 0.174 9 G HA3 0.177 4.140 3.960 0.005 0.000 0.174 9 G C 1.055 175.906 174.900 -0.081 0.000 1.370 9 G CA -0.405 44.683 45.100 -0.020 0.000 1.040 9 G HN 0.135 nan 8.290 nan 0.000 0.582 10 R N -0.615 119.876 120.500 -0.016 0.000 2.080 10 R HA -0.055 4.288 4.340 0.005 0.000 0.236 10 R C 2.405 178.707 176.300 0.005 0.000 1.137 10 R CA 0.967 57.069 56.100 0.004 0.000 0.943 10 R CB -0.979 29.347 30.300 0.044 0.000 0.846 10 R HN 0.404 nan 8.270 nan 0.000 0.431 11 I N -0.264 120.323 120.570 0.028 0.000 2.353 11 I HA -0.067 4.106 4.170 0.005 0.000 0.248 11 I C 2.351 178.503 176.117 0.058 0.000 1.119 11 I CA 1.342 62.681 61.300 0.066 0.000 1.417 11 I CB -1.755 36.297 38.000 0.088 0.000 1.078 11 I HN 0.205 nan 8.210 nan 0.000 0.421 12 G N 1.179 110.003 108.800 0.039 0.000 2.418 12 G HA2 -0.224 3.740 3.960 0.005 0.000 0.217 12 G HA3 -0.224 3.740 3.960 0.005 0.000 0.217 12 G C 1.864 176.721 174.900 -0.071 0.000 1.158 12 G CA 0.306 45.455 45.100 0.082 0.000 0.771 12 G HN 0.332 nan 8.290 nan 0.000 0.545 13 R N 0.144 120.372 120.500 -0.453 0.000 2.115 13 R HA 0.064 4.407 4.340 0.005 0.000 0.226 13 R C 2.213 178.431 176.300 -0.137 0.000 1.100 13 R CA 0.818 56.511 56.100 -0.678 0.000 0.980 13 R CB -0.268 29.534 30.300 -0.830 0.000 0.875 13 R HN 0.277 nan 8.270 nan 0.000 0.445 14 N N 0.526 119.180 118.700 -0.076 0.000 2.270 14 N HA -0.084 4.660 4.740 0.005 0.000 0.181 14 N C 1.802 177.297 175.510 -0.025 0.000 1.016 14 N CA 0.849 53.875 53.050 -0.040 0.000 0.870 14 N CB 0.158 38.618 38.487 -0.046 0.000 0.979 14 N HN 0.011 nan 8.380 nan 0.000 0.431 15 V N 1.091 121.018 119.914 0.022 0.000 2.407 15 V HA -0.206 3.917 4.120 0.005 0.000 0.248 15 V C 1.958 178.062 176.094 0.017 0.000 1.055 15 V CA 1.259 63.560 62.300 0.003 0.000 1.049 15 V CB -0.568 31.294 31.823 0.064 0.000 0.662 15 V HN 0.165 nan 8.190 nan 0.000 0.455 16 F N 1.172 121.127 119.950 0.009 0.000 2.051 16 F HA -0.182 4.347 4.527 0.004 0.000 0.296 16 F C 2.644 178.443 175.800 -0.003 0.000 1.122 16 F CA 1.898 59.944 58.000 0.077 0.000 1.201 16 F CB -0.329 38.831 39.000 0.266 0.000 0.978 16 F HN -0.054 nan 8.300 nan 0.000 0.472 17 R N 0.207 120.837 120.500 0.218 0.000 2.103 17 R HA -0.233 4.110 4.340 0.005 0.000 0.242 17 R C 2.378 178.633 176.300 -0.075 0.000 1.142 17 R CA 1.444 57.597 56.100 0.088 0.000 0.960 17 R CB -1.061 29.270 30.300 0.052 0.000 0.858 17 R HN 0.441 nan 8.270 nan 0.000 0.439 18 A N 1.201 123.904 122.820 -0.194 0.000 1.877 18 A HA -0.113 4.210 4.320 0.005 0.000 0.216 18 A C 2.345 179.757 177.584 -0.287 0.000 1.186 18 A CA 1.743 53.516 52.037 -0.442 0.000 0.620 18 A CB -0.624 17.919 19.000 -0.762 0.000 0.822 18 A HN 0.418 nan 8.150 nan 0.000 0.443 19 A N -0.630 122.037 122.820 -0.255 0.000 2.119 19 A HA 0.130 4.453 4.320 0.005 0.000 0.217 19 A C 2.039 179.468 177.584 -0.259 0.000 1.153 19 A CA 0.955 52.844 52.037 -0.247 0.000 0.692 19 A CB -0.513 18.323 19.000 -0.273 0.000 0.799 19 A HN 0.480 nan 8.150 nan 0.000 0.458 20 L N -0.786 120.278 121.223 -0.266 0.000 2.013 20 L HA -0.292 4.052 4.340 0.005 0.000 0.212 20 L C 2.507 179.309 176.870 -0.113 0.000 1.073 20 L CA 2.067 56.786 54.840 -0.201 0.000 0.753 20 L CB -0.493 41.511 42.059 -0.092 0.000 0.890 20 L HN 0.377 nan 8.230 nan 0.000 0.432 21 K N -0.126 120.228 120.400 -0.077 0.000 1.969 21 K HA -0.141 4.182 4.320 0.005 0.000 0.220 21 K C 0.997 177.568 176.600 -0.048 0.000 1.040 21 K CA 0.525 56.790 56.287 -0.038 0.000 0.981 21 K CB -0.662 31.840 32.500 0.002 0.000 0.746 21 K HN 0.046 nan 8.250 nan 0.000 0.444 22 N N 2.515 121.186 118.700 -0.049 0.000 2.202 22 N HA -0.085 4.658 4.740 0.005 0.000 0.283 22 N C -1.872 173.604 175.510 -0.057 0.000 1.391 22 N CA -0.492 52.530 53.050 -0.046 0.000 0.910 22 N CB 0.509 38.966 38.487 -0.050 0.000 1.267 22 N HN 0.132 nan 8.380 nan 0.000 0.493 23 P HA -0.017 nan 4.420 nan 0.000 0.237 23 P C 0.073 177.349 177.300 -0.040 0.000 1.178 23 P CA 0.681 63.756 63.100 -0.042 0.000 0.766 23 P CB 0.405 32.087 31.700 -0.028 0.000 0.876 24 D N 0.532 120.910 120.400 -0.037 0.000 2.269 24 D HA -0.001 4.642 4.640 0.005 0.000 0.208 24 D C 1.254 177.528 176.300 -0.044 0.000 0.963 24 D CA 0.749 54.729 54.000 -0.034 0.000 0.864 24 D CB -0.146 40.639 40.800 -0.025 0.000 0.936 24 D HN 0.380 nan 8.370 nan 0.000 0.505 25 I N -2.739 117.795 120.570 -0.059 0.000 2.957 25 I HA 0.532 4.705 4.170 0.005 0.000 0.310 25 I C -0.967 175.099 176.117 -0.085 0.000 1.063 25 I CA -1.002 60.255 61.300 -0.072 0.000 1.033 25 I CB 2.479 40.429 38.000 -0.083 0.000 1.230 25 I HN -0.355 nan 8.210 nan 0.000 0.447 26 E N 3.410 123.558 120.200 -0.087 0.000 2.409 26 E HA 0.349 4.702 4.350 0.005 0.000 0.259 26 E C -1.663 174.881 176.600 -0.094 0.000 0.932 26 E CA -0.651 55.695 56.400 -0.090 0.000 0.809 26 E CB 2.109 31.774 29.700 -0.058 0.000 1.341 26 E HN 0.616 nan 8.360 nan 0.000 0.405 27 V N 4.921 124.752 119.914 -0.138 0.000 2.485 27 V HA -0.010 4.113 4.120 0.005 0.000 0.287 27 V C 1.200 177.283 176.094 -0.018 0.000 1.022 27 V CA 0.514 62.757 62.300 -0.095 0.000 1.067 27 V CB 0.937 32.652 31.823 -0.180 0.000 0.967 27 V HN 0.670 nan 8.190 nan 0.000 0.479 28 V N 1.963 121.881 119.914 0.005 0.000 3.612 28 V HA 0.788 4.911 4.120 0.005 0.000 0.268 28 V C 0.485 176.613 176.094 0.058 0.000 1.365 28 V CA 0.584 62.903 62.300 0.032 0.000 1.044 28 V CB 0.195 32.029 31.823 0.020 0.000 0.820 28 V HN 0.922 nan 8.190 nan 0.000 0.444 29 A N 0.549 123.405 122.820 0.060 0.000 2.589 29 A HA 0.844 5.167 4.320 0.005 0.000 0.296 29 A C -0.962 176.654 177.584 0.054 0.000 1.062 29 A CA 0.031 52.117 52.037 0.081 0.000 0.686 29 A CB 2.052 21.164 19.000 0.187 0.000 1.282 29 A HN 1.428 nan 8.150 nan 0.000 0.404 30 V N -0.529 119.377 119.914 -0.014 0.000 2.962 30 V HA 0.941 5.064 4.120 0.005 0.000 0.313 30 V C -0.886 175.224 176.094 0.026 0.000 1.099 30 V CA -0.905 61.348 62.300 -0.078 0.000 0.971 30 V CB 2.038 33.543 31.823 -0.530 0.000 1.028 30 V HN 1.039 nan 8.190 nan 0.000 0.430 31 N N 1.619 120.388 118.700 0.115 0.000 2.295 31 N HA 0.635 5.378 4.740 0.005 0.000 0.293 31 N C -1.594 174.012 175.510 0.161 0.000 1.040 31 N CA -0.258 52.879 53.050 0.146 0.000 0.840 31 N CB 2.298 40.923 38.487 0.230 0.000 1.468 31 N HN 1.123 nan 8.380 nan 0.000 0.478 32 D N 0.492 120.969 120.400 0.129 0.000 2.692 32 D HA 0.217 4.860 4.640 0.005 0.000 0.290 32 D C -0.183 176.183 176.300 0.109 0.000 1.281 32 D CA -0.227 53.861 54.000 0.146 0.000 0.804 32 D CB 1.595 42.498 40.800 0.172 0.000 1.331 32 D HN 0.460 nan 8.370 nan 0.000 0.432 33 T N -0.411 114.206 114.554 0.106 0.000 3.088 33 T HA 0.228 4.581 4.350 0.005 0.000 0.259 33 T C 0.908 175.648 174.700 0.066 0.000 1.122 33 T CA 0.341 62.489 62.100 0.080 0.000 1.095 33 T CB 0.097 69.010 68.868 0.075 0.000 0.930 33 T HN 0.367 nan 8.240 nan 0.000 0.508 37 A N 0.589 123.422 122.820 0.021 0.000 1.940 37 A HA -0.104 4.219 4.320 0.005 0.000 0.219 37 A C 2.018 179.623 177.584 0.034 0.000 1.176 37 A CA 2.371 54.416 52.037 0.013 0.000 0.631 37 A CB -0.587 18.413 19.000 -0.001 0.000 0.814 37 A HN 0.707 nan 8.150 nan 0.000 0.446 38 N N -0.826 117.897 118.700 0.038 0.000 2.244 38 N HA -0.076 4.667 4.740 0.005 0.000 0.183 38 N C 1.574 177.131 175.510 0.079 0.000 1.016 38 N CA 1.807 54.889 53.050 0.053 0.000 0.866 38 N CB -0.279 38.231 38.487 0.037 0.000 0.980 38 N HN 0.472 nan 8.380 nan 0.000 0.430 39 T N 0.658 115.255 114.554 0.072 0.000 2.852 39 T HA 0.107 4.460 4.350 0.005 0.000 0.256 39 T C 1.830 176.614 174.700 0.140 0.000 1.038 39 T CA 0.480 62.635 62.100 0.092 0.000 1.141 39 T CB -0.154 68.754 68.868 0.067 0.000 0.869 39 T HN 0.102 nan 8.240 nan 0.000 0.439 40 L N 1.035 122.335 121.223 0.129 0.000 2.127 40 L HA -0.087 4.256 4.340 0.005 0.000 0.211 40 L C 3.031 180.002 176.870 0.169 0.000 1.089 40 L CA 1.278 56.229 54.840 0.186 0.000 0.757 40 L CB -0.852 41.311 42.059 0.174 0.000 0.899 40 L HN 0.256 nan 8.230 nan 0.000 0.434 41 A N -0.447 122.439 122.820 0.111 0.000 1.898 41 A HA -0.261 4.062 4.320 0.005 0.000 0.216 41 A C 2.113 179.752 177.584 0.091 0.000 1.181 41 A CA 1.724 53.805 52.037 0.073 0.000 0.620 41 A CB -0.735 18.297 19.000 0.054 0.000 0.819 41 A HN 0.492 nan 8.150 nan 0.000 0.442 42 H N -0.064 119.045 119.070 0.065 0.000 2.299 42 H HA 0.036 4.595 4.556 0.005 0.000 0.302 42 H C 1.758 177.155 175.328 0.114 0.000 1.078 42 H CA 1.864 57.981 56.048 0.115 0.000 1.323 42 H CB -0.174 29.675 29.762 0.145 0.000 1.381 42 H HN 0.330 nan 8.280 nan 0.000 0.498 43 L N -0.079 121.279 121.223 0.224 0.000 2.191 43 L HA -0.123 4.220 4.340 0.005 0.000 0.212 43 L C 2.296 179.165 176.870 -0.002 0.000 1.103 43 L CA 0.607 55.521 54.840 0.124 0.000 0.769 43 L CB -0.354 41.777 42.059 0.119 0.000 0.908 43 L HN 0.349 nan 8.230 nan 0.000 0.438 44 L N 0.668 121.880 121.223 -0.017 0.000 2.109 44 L HA -0.163 4.180 4.340 0.005 0.000 0.207 44 L C 2.607 179.406 176.870 -0.117 0.000 1.086 44 L CA 1.659 56.450 54.840 -0.081 0.000 0.760 44 L CB -0.446 41.604 42.059 -0.015 0.000 0.910 44 L HN 0.237 nan 8.230 nan 0.000 0.437 45 K N -1.633 118.646 120.400 -0.201 0.000 2.076 45 K HA -0.099 4.224 4.320 0.005 0.000 0.204 45 K C -0.305 175.977 176.600 -0.529 0.000 1.051 45 K CA 0.774 56.818 56.287 -0.406 0.000 0.949 45 K CB -0.513 31.649 32.500 -0.564 0.000 0.726 45 K HN 0.184 nan 8.250 nan 0.000 0.443 46 Y N 1.745 121.931 120.300 -0.190 0.000 2.342 46 Y HA 0.308 4.861 4.550 0.005 0.000 0.338 46 Y C -0.680 175.176 175.900 -0.074 0.000 0.965 46 Y CA -1.401 56.609 58.100 -0.150 0.000 1.159 46 Y CB 1.372 39.687 38.460 -0.240 0.000 1.157 46 Y HN 0.045 nan 8.280 nan 0.000 0.486 47 D N 1.327 121.786 120.400 0.099 0.000 2.391 47 D HA 0.205 4.848 4.640 0.005 0.000 0.245 47 D C 0.118 176.451 176.300 0.054 0.000 1.069 47 D CA -0.128 53.916 54.000 0.073 0.000 0.831 47 D CB 1.923 42.774 40.800 0.085 0.000 1.204 47 D HN 0.549 nan 8.370 nan 0.000 0.503 48 S N 1.757 117.478 115.700 0.034 0.000 2.453 48 S HA -0.049 4.424 4.470 0.005 0.000 0.231 48 S C 1.749 176.316 174.600 -0.054 0.000 1.005 48 S CA 0.259 58.463 58.200 0.007 0.000 0.949 48 S CB 0.461 63.672 63.200 0.018 0.000 0.774 48 S HN 0.438 nan 8.310 nan 0.000 0.510 49 V N 0.293 120.135 119.914 -0.120 0.000 2.922 49 V HA 0.086 4.209 4.120 0.005 0.000 0.242 49 V C 1.239 177.043 176.094 -0.484 0.000 1.094 49 V CA 0.765 62.870 62.300 -0.324 0.000 1.106 49 V CB -0.232 31.326 31.823 -0.442 0.000 0.799 49 V HN 0.502 nan 8.190 nan 0.000 0.474 50 H N -0.153 118.920 119.070 0.005 0.000 2.672 50 H HA 0.484 5.043 4.556 0.004 0.000 0.277 50 H C 1.173 176.505 175.328 0.008 0.000 1.074 50 H CA 0.830 56.881 56.048 0.005 0.000 1.173 50 H CB 0.768 30.536 29.762 0.011 0.000 1.558 50 H HN 0.458 nan 8.280 nan 0.000 0.539 51 G N 1.760 110.605 108.800 0.075 0.000 2.615 51 G HA2 -0.250 3.713 3.960 0.005 0.000 0.218 51 G HA3 -0.250 3.713 3.960 0.005 0.000 0.218 51 G C -0.467 174.471 174.900 0.064 0.000 1.339 51 G CA -0.848 44.292 45.100 0.066 0.000 0.884 51 G HN 0.320 nan 8.290 nan 0.000 0.559 52 R N -0.794 119.734 120.500 0.046 0.000 2.441 52 R HA 0.484 4.827 4.340 0.005 0.000 0.284 52 R C 0.304 176.587 176.300 -0.029 0.000 1.070 52 R CA -0.704 55.389 56.100 -0.013 0.000 1.047 52 R CB 0.939 31.235 30.300 -0.007 0.000 1.016 52 R HN 0.555 nan 8.270 nan 0.000 0.477 53 L N 2.572 123.747 121.223 -0.079 0.000 2.369 53 L HA 0.075 4.418 4.340 0.005 0.000 0.279 53 L C -0.519 176.331 176.870 -0.032 0.000 1.108 53 L CA 0.336 55.154 54.840 -0.036 0.000 0.852 53 L CB 0.531 42.565 42.059 -0.042 0.000 1.169 53 L HN 0.431 nan 8.230 nan 0.000 0.452 54 D N 5.562 125.961 120.400 -0.002 0.000 2.483 54 D HA 0.615 5.258 4.640 0.005 0.000 0.220 54 D C -0.336 175.970 176.300 0.009 0.000 1.173 54 D CA 0.644 54.643 54.000 -0.001 0.000 0.964 54 D CB 0.426 41.230 40.800 0.006 0.000 1.046 54 D HN 0.767 nan 8.370 nan 0.000 0.517 55 A N 2.269 125.090 122.820 0.003 0.000 2.544 55 A HA 0.361 4.685 4.320 0.005 0.000 0.291 55 A C -1.083 176.503 177.584 0.004 0.000 1.055 55 A CA -0.805 51.242 52.037 0.017 0.000 0.651 55 A CB 0.991 20.021 19.000 0.050 0.000 1.296 55 A HN 0.083 nan 8.150 nan 0.000 0.431 56 E N 0.933 121.142 120.200 0.015 0.000 2.105 56 E HA 0.448 4.801 4.350 0.005 0.000 0.285 56 E C -0.918 175.689 176.600 0.012 0.000 1.055 56 E CA -0.068 56.337 56.400 0.008 0.000 0.843 56 E CB 1.309 31.018 29.700 0.014 0.000 1.067 56 E HN 0.412 nan 8.360 nan 0.000 0.398 57 V N 3.000 122.908 119.914 -0.011 0.000 2.417 57 V HA 0.484 4.607 4.120 0.005 0.000 0.291 57 V C 0.120 176.211 176.094 -0.005 0.000 1.024 57 V CA -0.461 61.832 62.300 -0.012 0.000 0.861 57 V CB 1.427 33.220 31.823 -0.050 0.000 0.985 57 V HN 0.759 nan 8.190 nan 0.000 0.436 58 S N 3.342 119.046 115.700 0.007 0.000 2.688 58 S HA 0.833 5.306 4.470 0.005 0.000 0.275 58 S C -1.140 173.468 174.600 0.013 0.000 1.175 58 S CA -0.882 57.327 58.200 0.014 0.000 0.818 58 S CB 1.963 65.173 63.200 0.017 0.000 1.157 58 S HN 0.379 nan 8.310 nan 0.000 0.482 59 V N 1.532 121.457 119.914 0.017 0.000 2.604 59 V HA 0.608 4.731 4.120 0.005 0.000 0.305 59 V C -1.118 174.984 176.094 0.013 0.000 1.043 59 V CA -0.741 61.567 62.300 0.013 0.000 0.888 59 V CB 1.763 33.597 31.823 0.018 0.000 0.995 59 V HN 0.875 nan 8.190 nan 0.000 0.429 60 N N 3.238 121.944 118.700 0.010 0.000 2.776 60 N HA 0.560 5.303 4.740 0.005 0.000 0.245 60 N C 0.649 176.164 175.510 0.008 0.000 1.121 60 N CA 0.841 53.898 53.050 0.010 0.000 0.852 60 N CB 1.376 39.869 38.487 0.010 0.000 1.142 60 N HN 1.044 nan 8.380 nan 0.000 0.514 61 G N 2.545 111.350 108.800 0.009 0.000 3.377 61 G HA2 -0.370 3.593 3.960 0.005 0.000 0.304 61 G HA3 -0.370 3.593 3.960 0.005 0.000 0.304 61 G C 0.491 175.394 174.900 0.006 0.000 1.366 61 G CA 0.387 45.492 45.100 0.007 0.000 1.020 61 G HN 0.565 nan 8.290 nan 0.000 0.621 62 N N 1.228 119.930 118.700 0.004 0.000 2.197 62 N HA 0.214 4.957 4.740 0.005 0.000 0.228 62 N C -0.125 175.383 175.510 -0.004 0.000 1.212 62 N CA -0.009 53.042 53.050 0.001 0.000 0.883 62 N CB 0.166 38.653 38.487 0.001 0.000 1.107 62 N HN 0.573 nan 8.380 nan 0.000 0.519 63 N N 0.395 119.093 118.700 -0.003 0.000 2.361 63 N HA 0.328 5.071 4.740 0.005 0.000 0.302 63 N C -1.023 174.480 175.510 -0.011 0.000 1.074 63 N CA -0.586 52.460 53.050 -0.008 0.000 0.850 63 N CB 2.352 40.840 38.487 0.001 0.000 1.228 63 N HN 0.007 nan 8.380 nan 0.000 0.491 64 L N 1.715 122.921 121.223 -0.027 0.000 2.466 64 L HA 0.456 4.799 4.340 0.005 0.000 0.257 64 L C -0.566 176.305 176.870 0.001 0.000 1.189 64 L CA -0.422 54.400 54.840 -0.029 0.000 0.813 64 L CB 0.877 42.886 42.059 -0.084 0.000 1.118 64 L HN 0.255 nan 8.230 nan 0.000 0.471 65 V N 1.944 121.865 119.914 0.013 0.000 2.733 65 V HA 0.457 4.580 4.120 0.005 0.000 0.306 65 V C -0.738 175.384 176.094 0.047 0.000 1.084 65 V CA -0.649 61.670 62.300 0.032 0.000 0.905 65 V CB 2.020 33.857 31.823 0.024 0.000 1.010 65 V HN 0.384 nan 8.190 nan 0.000 0.424 66 V N 3.895 123.856 119.914 0.077 0.000 2.559 66 V HA 0.504 4.627 4.120 0.005 0.000 0.289 66 V C -0.019 176.122 176.094 0.078 0.000 1.036 66 V CA -0.719 61.640 62.300 0.099 0.000 0.887 66 V CB 1.441 33.386 31.823 0.203 0.000 1.022 66 V HN 0.944 nan 8.190 nan 0.000 0.442 67 N N 3.871 122.601 118.700 0.051 0.000 2.758 67 N HA -0.203 4.540 4.740 0.005 0.000 0.248 67 N C 1.133 176.660 175.510 0.028 0.000 1.076 67 N CA 1.955 55.026 53.050 0.034 0.000 0.696 67 N CB -1.092 37.414 38.487 0.032 0.000 0.979 67 N HN 1.549 nan 8.380 nan 0.000 0.550 68 G N -1.149 107.668 108.800 0.028 0.000 2.729 68 G HA2 -0.351 3.612 3.960 0.005 0.000 0.216 68 G HA3 -0.351 3.612 3.960 0.005 0.000 0.216 68 G C -0.101 174.815 174.900 0.027 0.000 1.252 68 G CA 0.387 45.501 45.100 0.023 0.000 0.751 68 G HN 0.314 nan 8.290 nan 0.000 0.527 69 K N 2.442 122.862 120.400 0.033 0.000 2.436 69 K HA 0.260 4.583 4.320 0.005 0.000 0.282 69 K C 0.329 176.958 176.600 0.050 0.000 1.044 69 K CA 0.094 56.404 56.287 0.038 0.000 1.028 69 K CB 1.018 33.541 32.500 0.039 0.000 0.919 69 K HN 0.725 nan 8.250 nan 0.000 0.474 70 E N 3.887 124.110 120.200 0.038 0.000 2.227 70 E HA 0.176 4.529 4.350 0.005 0.000 0.282 70 E C -0.548 176.077 176.600 0.042 0.000 1.015 70 E CA -0.675 55.747 56.400 0.036 0.000 0.823 70 E CB 0.653 30.368 29.700 0.024 0.000 1.081 70 E HN 0.247 nan 8.360 nan 0.000 0.396 71 I N 5.131 125.725 120.570 0.041 0.000 2.441 71 I HA 0.319 4.492 4.170 0.005 0.000 0.295 71 I C 0.332 176.452 176.117 0.005 0.000 0.994 71 I CA -0.938 60.386 61.300 0.039 0.000 1.144 71 I CB 1.131 39.163 38.000 0.053 0.000 1.314 71 I HN 0.605 nan 8.210 nan 0.000 0.445 72 I N 5.356 125.936 120.570 0.018 0.000 2.416 72 I HA 0.164 4.337 4.170 0.005 0.000 0.288 72 I C -0.221 175.893 176.117 -0.005 0.000 1.051 72 I CA -0.344 60.965 61.300 0.016 0.000 1.375 72 I CB 1.145 39.173 38.000 0.047 0.000 1.407 72 I HN 0.202 nan 8.210 nan 0.000 0.516 73 V N 7.729 127.632 119.914 -0.019 0.000 2.347 73 V HA 0.342 4.465 4.120 0.005 0.000 0.280 73 V C 0.077 176.167 176.094 -0.006 0.000 1.021 73 V CA -0.757 61.523 62.300 -0.033 0.000 0.847 73 V CB 0.895 32.691 31.823 -0.045 0.000 0.990 73 V HN 0.655 nan 8.190 nan 0.000 0.444 74 K N 3.064 123.469 120.400 0.010 0.000 2.258 74 K HA 0.900 5.223 4.320 0.005 0.000 0.236 74 K C -0.165 176.443 176.600 0.014 0.000 1.008 74 K CA -0.789 55.500 56.287 0.004 0.000 0.869 74 K CB 2.257 34.754 32.500 -0.006 0.000 1.171 74 K HN 0.640 nan 8.250 nan 0.000 0.447 75 A N 1.781 124.602 122.820 0.003 0.000 3.292 75 A HA 0.149 4.472 4.320 0.005 0.000 0.231 75 A C -0.978 176.612 177.584 0.010 0.000 0.952 75 A CA -0.541 51.508 52.037 0.020 0.000 1.044 75 A CB 0.262 19.274 19.000 0.020 0.000 1.236 75 A HN 0.496 nan 8.150 nan 0.000 0.525 76 E N 0.734 120.932 120.200 -0.003 0.000 2.081 76 E HA 0.244 4.597 4.350 0.005 0.000 0.281 76 E C 0.500 177.109 176.600 0.016 0.000 0.986 76 E CA -0.439 55.947 56.400 -0.024 0.000 0.796 76 E CB 1.009 30.656 29.700 -0.089 0.000 1.085 76 E HN 0.465 nan 8.360 nan 0.000 0.398 77 R N 1.180 121.701 120.500 0.034 0.000 2.339 77 R HA -0.004 4.339 4.340 0.005 0.000 0.199 77 R C 0.133 176.468 176.300 0.060 0.000 1.018 77 R CA 0.532 56.684 56.100 0.086 0.000 1.036 77 R CB 0.362 30.713 30.300 0.084 0.000 0.899 77 R HN 0.330 nan 8.270 nan 0.000 0.473 78 D N -0.323 120.056 120.400 -0.036 0.000 2.471 78 D HA 0.159 4.802 4.640 0.005 0.000 0.245 78 D C -2.062 174.109 176.300 -0.215 0.000 1.116 78 D CA -2.234 51.692 54.000 -0.124 0.000 0.853 78 D CB 2.174 42.920 40.800 -0.090 0.000 1.123 78 D HN -0.225 nan 8.370 nan 0.000 0.540 79 P HA -0.174 nan 4.420 nan 0.000 0.217 79 P C 1.217 178.312 177.300 -0.341 0.000 1.148 79 P CA 1.090 63.943 63.100 -0.412 0.000 0.828 79 P CB 0.219 31.418 31.700 -0.834 0.000 0.783 80 E N 0.035 120.065 120.200 -0.285 0.000 2.204 80 E HA -0.203 4.151 4.350 0.005 0.000 0.195 80 E C 0.733 177.207 176.600 -0.209 0.000 0.990 80 E CA 1.254 57.527 56.400 -0.211 0.000 0.821 80 E CB -1.226 28.382 29.700 -0.154 0.000 0.750 80 E HN 0.368 nan 8.360 nan 0.000 0.477 81 N N 0.442 119.015 118.700 -0.211 0.000 2.362 81 N HA 0.143 4.886 4.740 0.005 0.000 0.211 81 N C 0.957 176.290 175.510 -0.294 0.000 1.170 81 N CA -0.191 52.738 53.050 -0.201 0.000 0.828 81 N CB 0.246 38.647 38.487 -0.144 0.000 1.034 81 N HN 0.173 nan 8.380 nan 0.000 0.475 82 L N 0.148 121.095 121.223 -0.459 0.000 2.307 82 L HA 0.180 4.523 4.340 0.005 0.000 0.211 82 L C 1.094 177.470 176.870 -0.824 0.000 1.099 82 L CA -0.045 54.304 54.840 -0.818 0.000 0.816 82 L CB -0.182 41.049 42.059 -1.380 0.000 0.952 82 L HN 0.159 nan 8.230 nan 0.000 0.455 83 A N -0.710 121.790 122.820 -0.533 0.000 2.791 83 A HA -0.235 4.088 4.320 0.005 0.000 0.292 83 A C 0.852 178.358 177.584 -0.131 0.000 1.487 83 A CA 0.922 52.798 52.037 -0.268 0.000 0.760 83 A CB -2.442 16.454 19.000 -0.173 0.000 1.031 83 A HN 0.646 nan 8.150 nan 0.000 0.503 84 W N -0.747 120.566 121.300 0.023 0.000 2.338 84 W HA -0.040 4.622 4.660 0.003 0.000 0.304 84 W C 2.313 178.838 176.519 0.011 0.000 1.212 84 W CA 0.877 58.234 57.345 0.021 0.000 1.264 84 W CB -0.433 29.046 29.460 0.032 0.000 1.142 84 W HN 0.705 nan 8.180 nan 0.000 0.512 85 G N 0.433 109.373 108.800 0.232 0.000 2.440 85 G HA2 -0.277 3.686 3.960 0.005 0.000 0.218 85 G HA3 -0.277 3.686 3.960 0.005 0.000 0.218 85 G C 1.362 176.317 174.900 0.091 0.000 1.154 85 G CA 1.228 46.407 45.100 0.131 0.000 0.767 85 G HN 0.137 nan 8.290 nan 0.000 0.552 86 E N 0.740 120.981 120.200 0.068 0.000 2.013 86 E HA -0.187 4.166 4.350 0.005 0.000 0.202 86 E C 2.655 179.293 176.600 0.063 0.000 1.018 86 E CA 1.443 57.869 56.400 0.043 0.000 0.834 86 E CB -0.632 29.077 29.700 0.015 0.000 0.770 86 E HN 0.678 nan 8.360 nan 0.000 0.459 87 I N -2.026 118.600 120.570 0.093 0.000 2.850 87 I HA 0.029 4.202 4.170 0.005 0.000 0.266 87 I C 1.211 177.386 176.117 0.098 0.000 1.257 87 I CA 1.171 62.532 61.300 0.102 0.000 1.465 87 I CB -0.645 37.438 38.000 0.138 0.000 1.091 87 I HN 0.210 nan 8.210 nan 0.000 0.467 88 G N 1.509 110.372 108.800 0.105 0.000 2.149 88 G HA2 -0.204 3.759 3.960 0.005 0.000 0.235 88 G HA3 -0.204 3.759 3.960 0.005 0.000 0.235 88 G C 0.055 174.992 174.900 0.061 0.000 1.018 88 G CA 0.136 45.280 45.100 0.074 0.000 0.728 88 G HN 0.321 nan 8.290 nan 0.000 0.508 89 V N 0.835 120.806 119.914 0.094 0.000 2.555 89 V HA 0.234 4.357 4.120 0.005 0.000 0.286 89 V C 1.203 177.270 176.094 -0.044 0.000 1.044 89 V CA 0.408 62.704 62.300 -0.006 0.000 1.026 89 V CB 1.376 33.162 31.823 -0.063 0.000 0.981 89 V HN 0.381 nan 8.190 nan 0.000 0.480 90 D N 3.658 124.008 120.400 -0.083 0.000 2.320 90 D HA 0.197 4.840 4.640 0.005 0.000 0.228 90 D C 0.382 176.614 176.300 -0.113 0.000 0.978 90 D CA 1.048 55.007 54.000 -0.068 0.000 0.905 90 D CB 0.667 41.439 40.800 -0.046 0.000 1.051 90 D HN 0.372 nan 8.370 nan 0.000 0.471 91 I N 1.416 121.891 120.570 -0.158 0.000 2.474 91 I HA 0.228 4.401 4.170 0.005 0.000 0.294 91 I C -0.569 175.360 176.117 -0.313 0.000 1.005 91 I CA -0.717 60.477 61.300 -0.177 0.000 1.113 91 I CB 2.887 40.817 38.000 -0.117 0.000 1.289 91 I HN -0.312 nan 8.210 nan 0.000 0.436 92 V N 6.530 126.220 119.914 -0.374 0.000 2.495 92 V HA 0.335 4.459 4.120 0.005 0.000 0.298 92 V C -0.186 175.717 176.094 -0.319 0.000 1.031 92 V CA -0.717 61.255 62.300 -0.547 0.000 0.871 92 V CB 2.268 33.576 31.823 -0.858 0.000 0.988 92 V HN 0.375 nan 8.190 nan 0.000 0.432 93 V N 4.038 123.809 119.914 -0.238 0.000 2.334 93 V HA 0.299 4.422 4.120 0.005 0.000 0.267 93 V C 0.220 176.292 176.094 -0.036 0.000 1.040 93 V CA -0.484 61.763 62.300 -0.088 0.000 0.866 93 V CB 1.300 33.111 31.823 -0.020 0.000 1.019 93 V HN 0.906 nan 8.190 nan 0.000 0.468 94 E N 4.211 124.417 120.200 0.011 0.000 1.924 94 E HA 0.194 4.547 4.350 0.005 0.000 0.261 94 E C 0.559 177.263 176.600 0.174 0.000 1.088 94 E CA -0.177 56.300 56.400 0.128 0.000 0.909 94 E CB 0.253 30.074 29.700 0.202 0.000 1.112 94 E HN 0.659 nan 8.360 nan 0.000 0.425 95 S N 1.364 117.169 115.700 0.175 0.000 2.581 95 S HA 0.056 4.529 4.470 0.005 0.000 0.245 95 S C 1.038 175.723 174.600 0.141 0.000 1.115 95 S CA -0.022 58.269 58.200 0.151 0.000 1.093 95 S CB 0.012 63.299 63.200 0.145 0.000 0.853 95 S HN 0.425 nan 8.310 nan 0.000 0.479 96 T N -2.449 112.201 114.554 0.159 0.000 3.035 96 T HA 0.405 4.758 4.350 0.005 0.000 0.259 96 T C 1.810 176.500 174.700 -0.017 0.000 1.078 96 T CA 0.933 63.092 62.100 0.098 0.000 1.132 96 T CB -0.536 68.413 68.868 0.136 0.000 0.900 96 T HN 1.276 nan 8.240 nan 0.000 0.480 97 G N 1.674 110.458 108.800 -0.027 0.000 2.176 97 G HA2 -0.280 3.683 3.960 0.005 0.000 0.253 97 G HA3 -0.280 3.683 3.960 0.005 0.000 0.253 97 G C 1.043 175.838 174.900 -0.175 0.000 0.979 97 G CA 0.345 45.407 45.100 -0.064 0.000 0.641 97 G HN 0.574 nan 8.290 nan 0.000 0.530 98 R N -1.030 119.230 120.500 -0.400 0.000 2.282 98 R HA 0.331 4.674 4.340 0.005 0.000 0.195 98 R C 0.087 175.885 176.300 -0.837 0.000 0.909 98 R CA 0.432 56.105 56.100 -0.712 0.000 1.039 98 R CB 0.268 29.945 30.300 -1.038 0.000 1.015 98 R HN 0.364 nan 8.270 nan 0.000 0.513 99 F N 0.532 120.534 119.950 0.086 0.000 2.530 99 F HA 0.207 4.738 4.527 0.007 0.000 0.318 99 F C 1.052 176.910 175.800 0.096 0.000 1.356 99 F CA -0.751 57.303 58.000 0.091 0.000 1.135 99 F CB 0.826 39.898 39.000 0.120 0.000 1.315 99 F HN -0.151 nan 8.300 nan 0.000 0.549 100 T N -3.236 111.402 114.554 0.141 0.000 3.069 100 T HA 0.211 4.564 4.350 0.005 0.000 0.252 100 T C 0.578 175.345 174.700 0.111 0.000 1.053 100 T CA -0.133 62.040 62.100 0.122 0.000 0.964 100 T CB -0.089 68.822 68.868 0.072 0.000 1.005 100 T HN 0.127 nan 8.240 nan 0.000 0.532 101 K N 1.649 122.119 120.400 0.117 0.000 2.201 101 K HA 0.377 4.701 4.320 0.005 0.000 0.278 101 K C 1.284 177.952 176.600 0.112 0.000 1.027 101 K CA -0.734 55.610 56.287 0.096 0.000 0.909 101 K CB 1.411 33.961 32.500 0.083 0.000 1.062 101 K HN 0.009 nan 8.250 nan 0.000 0.465 102 R N 2.697 123.254 120.500 0.094 0.000 2.159 102 R HA -0.282 4.061 4.340 0.005 0.000 0.252 102 R C 0.945 177.300 176.300 0.091 0.000 1.144 102 R CA 2.006 58.164 56.100 0.096 0.000 0.961 102 R CB 0.026 30.375 30.300 0.081 0.000 0.877 102 R HN 0.696 nan 8.270 nan 0.000 0.444 103 E N -0.566 119.680 120.200 0.077 0.000 2.339 103 E HA -0.199 4.154 4.350 0.005 0.000 0.201 103 E C 0.886 177.523 176.600 0.062 0.000 1.015 103 E CA 1.319 57.756 56.400 0.062 0.000 0.841 103 E CB 0.029 29.763 29.700 0.056 0.000 0.754 103 E HN 0.498 nan 8.360 nan 0.000 0.508 104 D N -1.233 119.229 120.400 0.103 0.000 2.455 104 D HA 0.094 4.737 4.640 0.005 0.000 0.228 104 D C 1.593 177.913 176.300 0.033 0.000 1.070 104 D CA 0.488 54.550 54.000 0.102 0.000 0.881 104 D CB 0.228 41.234 40.800 0.343 0.000 1.087 104 D HN 0.080 nan 8.370 nan 0.000 0.498 105 A N 1.183 124.083 122.820 0.133 0.000 1.930 105 A HA 0.151 4.474 4.320 0.005 0.000 0.215 105 A C 2.208 179.878 177.584 0.144 0.000 1.176 105 A CA 1.443 53.596 52.037 0.194 0.000 0.632 105 A CB -0.353 18.786 19.000 0.232 0.000 0.819 105 A HN 0.166 nan 8.150 nan 0.000 0.445 106 A N 0.034 122.909 122.820 0.091 0.000 2.125 106 A HA -0.107 4.216 4.320 0.005 0.000 0.219 106 A C 1.955 179.558 177.584 0.031 0.000 1.156 106 A CA 1.604 53.691 52.037 0.084 0.000 0.671 106 A CB -0.404 18.639 19.000 0.072 0.000 0.794 106 A HN 0.555 nan 8.150 nan 0.000 0.459 107 K N -0.747 119.606 120.400 -0.078 0.000 2.044 107 K HA -0.211 4.113 4.320 0.005 0.000 0.210 107 K C 1.849 178.401 176.600 -0.081 0.000 1.049 107 K CA 1.675 57.869 56.287 -0.154 0.000 0.927 107 K CB -0.405 31.896 32.500 -0.331 0.000 0.713 107 K HN 0.610 nan 8.250 nan 0.000 0.443 108 H N 0.736 119.879 119.070 0.123 0.000 2.390 108 H HA -0.140 4.418 4.556 0.004 0.000 0.298 108 H C 2.181 177.671 175.328 0.269 0.000 1.106 108 H CA 1.298 57.530 56.048 0.306 0.000 1.297 108 H CB -0.321 29.631 29.762 0.317 0.000 1.375 108 H HN 0.176 nan 8.280 nan 0.000 0.509 109 L N 0.443 121.815 121.223 0.248 0.000 2.027 109 L HA -0.138 4.205 4.340 0.005 0.000 0.206 109 L C 2.446 179.383 176.870 0.110 0.000 1.074 109 L CA 1.196 56.129 54.840 0.155 0.000 0.745 109 L CB -0.423 41.696 42.059 0.099 0.000 0.898 109 L HN 0.213 nan 8.230 nan 0.000 0.433 110 E N 0.363 120.606 120.200 0.072 0.000 2.204 110 E HA -0.190 4.163 4.350 0.005 0.000 0.195 110 E C 1.982 178.601 176.600 0.032 0.000 0.990 110 E CA 1.054 57.473 56.400 0.032 0.000 0.821 110 E CB -0.129 29.571 29.700 0.000 0.000 0.750 110 E HN 0.486 nan 8.360 nan 0.000 0.477 111 A N 0.023 122.878 122.820 0.059 0.000 2.238 111 A HA 0.272 4.595 4.320 0.005 0.000 0.208 111 A C 1.581 179.227 177.584 0.104 0.000 1.177 111 A CA 0.799 52.844 52.037 0.013 0.000 0.804 111 A CB -0.036 18.888 19.000 -0.128 0.000 0.823 111 A HN 0.331 nan 8.150 nan 0.000 0.482 112 G N -2.466 106.436 108.800 0.169 0.000 2.175 112 G HA2 0.190 4.153 3.960 0.005 0.000 0.182 112 G HA3 0.190 4.153 3.960 0.005 0.000 0.182 112 G C 0.406 175.439 174.900 0.221 0.000 1.003 112 G CA 0.096 45.302 45.100 0.177 0.000 0.666 112 G HN 1.371 nan 8.290 nan 0.000 0.506 113 A N -0.223 122.761 122.820 0.274 0.000 2.296 113 A HA 0.778 5.101 4.320 0.005 0.000 0.264 113 A C 1.364 178.986 177.584 0.063 0.000 1.097 113 A CA 0.680 52.791 52.037 0.123 0.000 0.811 113 A CB 0.539 19.580 19.000 0.068 0.000 1.072 113 A HN 0.086 nan 8.150 nan 0.000 0.495 114 K N -0.419 119.992 120.400 0.018 0.000 2.240 114 K HA 0.190 4.513 4.320 0.005 0.000 0.202 114 K C -0.019 176.611 176.600 0.051 0.000 1.053 114 K CA 0.948 57.244 56.287 0.016 0.000 0.973 114 K CB 0.104 32.616 32.500 0.019 0.000 0.924 114 K HN 0.556 nan 8.250 nan 0.000 0.477 115 K N 0.710 121.144 120.400 0.057 0.000 2.444 115 K HA 0.491 4.814 4.320 0.005 0.000 0.252 115 K C -0.854 175.773 176.600 0.045 0.000 0.993 115 K CA -0.854 55.496 56.287 0.106 0.000 0.847 115 K CB 2.633 35.200 32.500 0.111 0.000 1.340 115 K HN -0.273 nan 8.250 nan 0.000 0.446 116 V N 2.311 122.273 119.914 0.080 0.000 2.623 116 V HA 0.484 4.607 4.120 0.005 0.000 0.304 116 V C -0.478 175.643 176.094 0.045 0.000 1.054 116 V CA -0.822 61.502 62.300 0.041 0.000 0.882 116 V CB 1.914 33.813 31.823 0.127 0.000 1.002 116 V HN 0.580 nan 8.190 nan 0.000 0.424 117 I N 5.430 126.002 120.570 0.002 0.000 2.354 117 I HA 0.496 4.669 4.170 0.005 0.000 0.292 117 I C -0.548 175.604 176.117 0.057 0.000 0.989 117 I CA -0.407 60.905 61.300 0.019 0.000 1.188 117 I CB 1.709 39.698 38.000 -0.018 0.000 1.342 117 I HN 0.431 nan 8.210 nan 0.000 0.457 118 I N 5.340 125.963 120.570 0.088 0.000 2.312 118 I HA 0.113 4.286 4.170 0.005 0.000 0.290 118 I C 1.003 177.209 176.117 0.148 0.000 1.008 118 I CA -0.233 61.142 61.300 0.124 0.000 1.226 118 I CB 1.517 39.595 38.000 0.130 0.000 1.371 118 I HN 0.634 nan 8.210 nan 0.000 0.468 119 S N 4.776 120.589 115.700 0.187 0.000 2.967 119 S HA 0.555 5.028 4.470 0.005 0.000 0.254 119 S C 0.244 174.988 174.600 0.240 0.000 1.089 119 S CA -0.220 58.177 58.200 0.328 0.000 1.183 119 S CB -0.377 63.016 63.200 0.323 0.000 0.848 119 S HN 0.755 nan 8.310 nan 0.000 0.477 120 A N 0.474 123.402 122.820 0.180 0.000 2.566 120 A HA 0.755 5.078 4.320 0.005 0.000 0.290 120 A C -3.324 174.316 177.584 0.093 0.000 1.071 120 A CA -1.560 50.531 52.037 0.090 0.000 0.658 120 A CB 0.059 19.081 19.000 0.036 0.000 1.285 120 A HN 0.288 nan 8.150 nan 0.000 0.427 121 P HA 0.516 nan 4.420 nan 0.000 0.271 121 P C -0.960 176.369 177.300 0.049 0.000 1.233 121 P CA 0.163 63.292 63.100 0.049 0.000 0.789 121 P CB 0.399 32.117 31.700 0.029 0.000 0.951 122 K N 1.704 122.137 120.400 0.054 0.000 2.553 122 K HA 0.347 4.670 4.320 0.005 0.000 0.250 122 K C -0.707 175.923 176.600 0.050 0.000 0.953 122 K CA -0.476 55.837 56.287 0.045 0.000 0.800 122 K CB 0.555 33.081 32.500 0.043 0.000 1.243 122 K HN 0.311 nan 8.250 nan 0.000 0.435 123 N N 1.375 120.099 118.700 0.041 0.000 2.725 123 N HA -0.189 4.554 4.740 0.005 0.000 0.249 123 N C -0.339 175.203 175.510 0.054 0.000 1.103 123 N CA 1.141 54.218 53.050 0.044 0.000 0.707 123 N CB -0.645 37.870 38.487 0.047 0.000 1.043 123 N HN 0.791 nan 8.380 nan 0.000 0.553 124 E N 0.189 120.418 120.200 0.049 0.000 2.371 124 E HA 0.135 4.488 4.350 0.005 0.000 0.257 124 E C 0.376 177.002 176.600 0.044 0.000 1.134 124 E CA -0.150 56.284 56.400 0.056 0.000 0.919 124 E CB 0.839 30.568 29.700 0.048 0.000 1.025 124 E HN -0.076 nan 8.360 nan 0.000 0.438 125 D N 0.461 120.895 120.400 0.056 0.000 2.123 125 D HA 0.138 4.781 4.640 0.005 0.000 0.200 125 D C 0.599 176.849 176.300 -0.083 0.000 0.976 125 D CA 1.094 55.127 54.000 0.054 0.000 0.831 125 D CB 0.279 41.157 40.800 0.129 0.000 0.974 125 D HN 0.446 nan 8.370 nan 0.000 0.469 126 I N -1.033 119.467 120.570 -0.116 0.000 2.908 126 I HA 0.113 4.287 4.170 0.005 0.000 0.300 126 I C -1.483 174.581 176.117 -0.088 0.000 1.385 126 I CA -0.335 60.847 61.300 -0.197 0.000 1.004 126 I CB 2.402 40.121 38.000 -0.469 0.000 1.309 126 I HN -0.317 nan 8.210 nan 0.000 0.449 127 T N 6.856 121.364 114.554 -0.075 0.000 2.770 127 T HA 0.620 4.973 4.350 0.005 0.000 0.283 127 T C -0.458 174.210 174.700 -0.053 0.000 0.988 127 T CA -0.200 61.874 62.100 -0.043 0.000 0.957 127 T CB 0.730 69.581 68.868 -0.028 0.000 0.930 127 T HN 0.257 nan 8.240 nan 0.000 0.443 128 I N 2.607 123.145 120.570 -0.053 0.000 2.569 128 I HA 0.560 4.733 4.170 0.005 0.000 0.296 128 I C -0.681 175.385 176.117 -0.085 0.000 1.028 128 I CA -1.175 60.082 61.300 -0.072 0.000 1.082 128 I CB 2.310 40.255 38.000 -0.090 0.000 1.264 128 I HN 0.238 nan 8.210 nan 0.000 0.429 129 V N 6.249 126.105 119.914 -0.096 0.000 2.380 129 V HA 0.292 4.415 4.120 0.005 0.000 0.286 129 V C 0.164 176.182 176.094 -0.127 0.000 1.015 129 V CA -0.740 61.499 62.300 -0.100 0.000 0.834 129 V CB 1.488 33.262 31.823 -0.082 0.000 1.009 129 V HN 0.601 nan 8.190 nan 0.000 0.428 130 M N 3.762 123.270 119.600 -0.154 0.000 2.338 130 M HA 0.195 4.678 4.480 0.005 0.000 0.360 130 M C 1.393 177.615 176.300 -0.130 0.000 1.547 130 M CA 1.472 56.662 55.300 -0.182 0.000 1.001 130 M CB -0.666 31.828 32.600 -0.176 0.000 2.008 130 M HN 1.028 nan 8.290 nan 0.000 0.464 131 G N 2.692 111.413 108.800 -0.131 0.000 2.253 131 G HA2 -0.169 3.794 3.960 0.005 0.000 0.209 131 G HA3 -0.169 3.794 3.960 0.005 0.000 0.209 131 G C 0.496 175.354 174.900 -0.071 0.000 0.997 131 G CA 0.064 45.114 45.100 -0.083 0.000 0.640 131 G HN 0.521 nan 8.290 nan 0.000 0.496 132 V N 0.959 120.823 119.914 -0.083 0.000 3.219 132 V HA 0.261 4.385 4.120 0.005 0.000 0.240 132 V C 1.282 177.339 176.094 -0.062 0.000 1.222 132 V CA 1.767 64.026 62.300 -0.068 0.000 1.181 132 V CB 0.621 32.400 31.823 -0.073 0.000 0.941 132 V HN 0.754 nan 8.190 nan 0.000 0.471 133 N N -0.086 118.568 118.700 -0.076 0.000 2.127 133 N HA -0.057 4.686 4.740 0.005 0.000 0.229 133 N C 1.321 176.802 175.510 -0.048 0.000 1.374 133 N CA 0.250 53.270 53.050 -0.051 0.000 0.763 133 N CB -0.302 38.162 38.487 -0.040 0.000 1.269 133 N HN 0.425 nan 8.380 nan 0.000 0.516 134 Q N 1.299 121.019 119.800 -0.133 0.000 2.368 134 Q HA -0.172 4.171 4.340 0.005 0.000 0.210 134 Q C 0.316 176.334 176.000 0.031 0.000 0.982 134 Q CA 1.692 57.367 55.803 -0.213 0.000 0.884 134 Q CB -0.441 27.869 28.738 -0.712 0.000 0.933 134 Q HN 0.506 nan 8.270 nan 0.000 0.460 135 D N 0.835 121.270 120.400 0.058 0.000 2.312 135 D HA -0.121 4.522 4.640 0.005 0.000 0.211 135 D C 0.741 177.146 176.300 0.175 0.000 0.964 135 D CA 0.645 54.746 54.000 0.169 0.000 0.877 135 D CB -0.110 40.745 40.800 0.093 0.000 0.924 135 D HN 0.140 nan 8.370 nan 0.000 0.515 136 K N -0.470 120.016 120.400 0.143 0.000 2.476 136 K HA 0.103 4.426 4.320 0.005 0.000 0.196 136 K C -0.038 176.699 176.600 0.227 0.000 1.025 136 K CA -0.354 56.015 56.287 0.137 0.000 1.138 136 K CB -0.408 32.134 32.500 0.071 0.000 0.860 136 K HN 0.223 nan 8.250 nan 0.000 0.515 137 Y N -0.326 120.085 120.300 0.184 0.000 2.356 137 Y HA 0.315 4.868 4.550 0.004 0.000 0.341 137 Y C -1.625 174.414 175.900 0.232 0.000 1.343 137 Y CA -1.444 56.816 58.100 0.267 0.000 1.570 137 Y CB 0.855 39.493 38.460 0.297 0.000 1.558 137 Y HN -0.078 nan 8.280 nan 0.000 0.557 138 P HA 0.178 nan 4.420 nan 0.000 0.512 138 P C 0.168 177.328 177.300 -0.235 0.000 0.979 138 P CA 0.252 63.049 63.100 -0.504 0.000 2.320 138 P CB 1.112 32.678 31.700 -0.225 0.000 1.170 139 K N 0.011 120.273 120.400 -0.230 0.000 2.444 139 K HA 0.406 4.729 4.320 0.005 0.000 0.193 139 K C 1.197 177.692 176.600 -0.174 0.000 1.024 139 K CA 0.596 56.828 56.287 -0.092 0.000 1.077 139 K CB 0.143 32.595 32.500 -0.081 0.000 0.833 139 K HN 0.107 nan 8.250 nan 0.000 0.517 140 A N -0.230 122.299 122.820 -0.485 0.000 2.140 140 A HA 0.130 4.453 4.320 0.005 0.000 0.199 140 A C -0.050 177.095 177.584 -0.731 0.000 1.416 140 A CA -0.092 51.605 52.037 -0.567 0.000 1.018 140 A CB 0.087 18.726 19.000 -0.602 0.000 1.117 140 A HN 0.298 nan 8.150 nan 0.000 0.480 141 H N -0.568 118.142 119.070 -0.600 0.000 2.511 141 H HA 0.603 5.163 4.556 0.007 0.000 0.328 141 H C 0.079 175.153 175.328 -0.423 0.000 1.044 141 H CA -0.713 55.102 56.048 -0.389 0.000 1.212 141 H CB 1.023 30.738 29.762 -0.078 0.000 1.428 141 H HN 0.331 nan 8.280 nan 0.000 0.483 142 H N 1.494 120.706 119.070 0.237 0.000 3.436 142 H HA 0.143 4.702 4.556 0.005 0.000 0.244 142 H C -0.097 175.323 175.328 0.153 0.000 1.009 142 H CA 0.220 56.376 56.048 0.179 0.000 1.129 142 H CB 0.968 30.802 29.762 0.120 0.000 1.473 142 H HN 0.254 nan 8.280 nan 0.000 0.510 143 V N 3.828 123.884 119.914 0.236 0.000 2.318 143 V HA 0.290 4.413 4.120 0.005 0.000 0.271 143 V C 0.039 176.212 176.094 0.132 0.000 1.030 143 V CA -0.204 62.201 62.300 0.174 0.000 0.844 143 V CB 1.230 33.147 31.823 0.156 0.000 1.015 143 V HN 0.120 nan 8.190 nan 0.000 0.460 144 I N 3.569 124.206 120.570 0.112 0.000 2.509 144 I HA 0.479 4.652 4.170 0.005 0.000 0.293 144 I C 0.052 176.201 176.117 0.053 0.000 1.020 144 I CA -0.295 61.047 61.300 0.071 0.000 1.088 144 I CB 2.231 40.268 38.000 0.061 0.000 1.267 144 I HN 0.551 nan 8.210 nan 0.000 0.430 145 S N 4.367 120.089 115.700 0.036 0.000 2.451 145 S HA 0.273 4.746 4.470 0.005 0.000 0.301 145 S C 0.284 174.899 174.600 0.025 0.000 1.116 145 S CA -0.641 57.587 58.200 0.047 0.000 1.093 145 S CB 0.967 64.197 63.200 0.049 0.000 1.017 145 S HN 0.758 nan 8.310 nan 0.000 0.482 146 N N 3.109 121.837 118.700 0.046 0.000 2.268 146 N HA 0.286 5.029 4.740 0.005 0.000 0.204 146 N C 0.603 176.162 175.510 0.082 0.000 1.124 146 N CA 0.426 53.477 53.050 0.000 0.000 0.838 146 N CB -0.092 38.340 38.487 -0.091 0.000 0.994 146 N HN 0.905 nan 8.380 nan 0.000 0.489 147 A N 0.474 123.364 122.820 0.116 0.000 6.226 147 A HA -0.234 4.089 4.320 0.005 0.000 0.254 147 A C 0.193 177.920 177.584 0.238 0.000 2.160 147 A CA 0.664 52.777 52.037 0.127 0.000 0.705 147 A CB -1.829 17.210 19.000 0.065 0.000 1.036 147 A HN 0.583 nan 8.150 nan 0.000 0.366 148 S N -1.232 114.568 115.700 0.167 0.000 2.690 148 S HA 0.491 4.964 4.470 0.005 0.000 0.291 148 S C 1.483 176.222 174.600 0.232 0.000 1.138 148 S CA 0.238 58.519 58.200 0.136 0.000 1.013 148 S CB 0.935 64.160 63.200 0.042 0.000 1.053 148 S HN 2.373 nan 8.310 nan 0.000 0.539 149 C N 0.736 120.133 119.300 0.163 0.000 2.401 149 C HA -0.064 4.399 4.460 0.005 0.000 0.276 149 C C 2.539 177.600 174.990 0.117 0.000 1.233 149 C CA 1.374 60.591 59.018 0.333 0.000 1.753 149 C CB -2.379 25.559 27.740 0.331 0.000 2.029 149 C HN 0.920 nan 8.230 nan 0.000 0.478 150 T N 1.280 115.895 114.554 0.101 0.000 2.684 150 T HA -0.151 4.202 4.350 0.005 0.000 0.267 150 T C 1.855 176.440 174.700 -0.192 0.000 1.036 150 T CA 2.471 64.505 62.100 -0.110 0.000 1.148 150 T CB -0.784 68.130 68.868 0.077 0.000 0.863 150 T HN 0.713 nan 8.240 nan 0.000 0.436 151 T N 1.890 116.402 114.554 -0.070 0.000 2.746 151 T HA -0.092 4.261 4.350 0.005 0.000 0.267 151 T C 1.964 176.605 174.700 -0.098 0.000 1.039 151 T CA 1.311 63.364 62.100 -0.079 0.000 1.142 151 T CB -0.481 68.372 68.868 -0.026 0.000 0.866 151 T HN 0.403 nan 8.240 nan 0.000 0.444 152 N N -0.250 118.422 118.700 -0.047 0.000 2.381 152 N HA -0.053 4.690 4.740 0.005 0.000 0.182 152 N C 1.985 177.439 175.510 -0.094 0.000 1.025 152 N CA 0.740 53.762 53.050 -0.046 0.000 0.888 152 N CB -0.174 38.330 38.487 0.027 0.000 0.965 152 N HN 0.421 nan 8.380 nan 0.000 0.438 153 C N -0.529 118.642 119.300 -0.215 0.000 2.500 153 C HA 0.172 4.635 4.460 0.005 0.000 0.279 153 C C 2.346 177.260 174.990 -0.128 0.000 1.288 153 C CA 0.144 59.010 59.018 -0.253 0.000 1.710 153 C CB -1.033 26.212 27.740 -0.824 0.000 2.052 153 C HN 0.477 nan 8.230 nan 0.000 0.488 154 L N 1.946 123.015 121.223 -0.258 0.000 2.179 154 L HA 0.285 4.629 4.340 0.005 0.000 0.208 154 L C 2.519 179.043 176.870 -0.576 0.000 1.096 154 L CA 2.190 56.728 54.840 -0.503 0.000 0.779 154 L CB -0.935 40.908 42.059 -0.360 0.000 0.922 154 L HN 0.357 nan 8.230 nan 0.000 0.443 155 A N 0.463 123.098 122.820 -0.307 0.000 1.865 155 A HA -0.077 4.246 4.320 0.005 0.000 0.217 155 A C 0.152 177.615 177.584 -0.201 0.000 1.191 155 A CA 1.856 53.753 52.037 -0.234 0.000 0.623 155 A CB -2.024 16.889 19.000 -0.145 0.000 0.826 155 A HN 0.420 nan 8.150 nan 0.000 0.444 156 P HA -0.205 nan 4.420 nan 0.000 0.214 156 P C 1.401 178.727 177.300 0.044 0.000 1.169 156 P CA 1.731 64.820 63.100 -0.018 0.000 0.908 156 P CB -0.281 31.445 31.700 0.043 0.000 0.791 157 F N -1.944 118.009 119.950 0.006 0.000 2.748 157 F HA 0.376 4.907 4.527 0.007 0.000 0.299 157 F C 1.745 177.570 175.800 0.041 0.000 1.154 157 F CA 0.342 58.361 58.000 0.031 0.000 1.446 157 F CB -1.220 37.804 39.000 0.040 0.000 1.112 157 F HN -0.178 nan 8.300 nan 0.000 0.584 158 A N 2.042 124.691 122.820 -0.284 0.000 1.943 158 A HA -0.022 4.301 4.320 0.005 0.000 0.213 158 A C 2.360 179.939 177.584 -0.008 0.000 1.181 158 A CA 1.010 52.932 52.037 -0.192 0.000 0.653 158 A CB -0.520 18.279 19.000 -0.335 0.000 0.833 158 A HN 0.526 nan 8.150 nan 0.000 0.451 159 K N -0.405 119.983 120.400 -0.020 0.000 2.217 159 K HA 0.055 4.378 4.320 0.005 0.000 0.202 159 K C 1.376 178.023 176.600 0.078 0.000 1.051 159 K CA 1.314 57.624 56.287 0.039 0.000 0.952 159 K CB -0.309 32.187 32.500 -0.006 0.000 0.736 159 K HN 0.133 nan 8.250 nan 0.000 0.453 160 V N 2.007 121.963 119.914 0.070 0.000 2.379 160 V HA -0.156 3.967 4.120 0.005 0.000 0.245 160 V C 2.285 178.411 176.094 0.052 0.000 1.044 160 V CA 1.300 63.633 62.300 0.055 0.000 1.036 160 V CB -0.343 31.535 31.823 0.093 0.000 0.664 160 V HN 0.292 nan 8.190 nan 0.000 0.453 161 L N -0.786 120.538 121.223 0.168 0.000 2.156 161 L HA -0.131 4.213 4.340 0.005 0.000 0.208 161 L C 2.529 179.510 176.870 0.186 0.000 1.095 161 L CA 1.561 56.568 54.840 0.277 0.000 0.770 161 L CB -0.649 41.618 42.059 0.347 0.000 0.914 161 L HN 0.426 nan 8.230 nan 0.000 0.439 162 H N 0.323 119.429 119.070 0.060 0.000 2.395 162 H HA -0.114 4.447 4.556 0.007 0.000 0.299 162 H C 2.124 177.440 175.328 -0.021 0.000 1.070 162 H CA 1.573 57.638 56.048 0.028 0.000 1.356 162 H CB 0.303 30.067 29.762 0.005 0.000 1.401 162 H HN 0.267 nan 8.280 nan 0.000 0.524 163 E N -0.426 119.752 120.200 -0.038 0.000 2.107 163 E HA -0.141 4.212 4.350 0.005 0.000 0.191 163 E C 2.000 178.470 176.600 -0.216 0.000 0.982 163 E CA 0.864 57.200 56.400 -0.106 0.000 0.809 163 E CB 0.207 29.877 29.700 -0.050 0.000 0.756 163 E HN 0.547 nan 8.360 nan 0.000 0.459 164 Q N -0.907 118.686 119.800 -0.344 0.000 2.204 164 Q HA 0.016 4.359 4.340 0.005 0.000 0.198 164 Q C 1.467 177.051 176.000 -0.693 0.000 0.946 164 Q CA 0.971 56.401 55.803 -0.623 0.000 0.859 164 Q CB 0.310 28.441 28.738 -1.012 0.000 0.946 164 Q HN 0.310 nan 8.270 nan 0.000 0.474 165 F N -0.738 119.179 119.950 -0.055 0.000 2.699 165 F HA 0.413 4.943 4.527 0.004 0.000 0.295 165 F C 0.840 176.578 175.800 -0.104 0.000 1.052 165 F CA 0.313 58.281 58.000 -0.055 0.000 1.239 165 F CB 0.217 39.207 39.000 -0.017 0.000 1.018 165 F HN 0.012 nan 8.300 nan 0.000 0.627 166 G N 2.337 111.116 108.800 -0.034 0.000 3.402 166 G HA2 -0.174 3.789 3.960 0.005 0.000 0.686 166 G HA3 -0.174 3.789 3.960 0.005 0.000 0.686 166 G C -0.683 174.230 174.900 0.022 0.000 0.983 166 G CA -0.876 44.079 45.100 -0.242 0.000 0.821 166 G HN 0.188 nan 8.290 nan 0.000 0.500 167 I N 2.462 123.163 120.570 0.219 0.000 2.395 167 I HA 0.190 4.363 4.170 0.005 0.000 0.289 167 I C 1.656 177.883 176.117 0.183 0.000 1.023 167 I CA -0.729 60.716 61.300 0.241 0.000 1.350 167 I CB 1.444 39.604 38.000 0.266 0.000 1.409 167 I HN 0.304 nan 8.210 nan 0.000 0.507 168 V N 6.125 126.102 119.914 0.105 0.000 2.599 168 V HA 0.081 4.205 4.120 0.005 0.000 0.245 168 V C 0.605 176.734 176.094 0.058 0.000 1.046 168 V CA 1.081 63.425 62.300 0.074 0.000 1.065 168 V CB -0.464 31.387 31.823 0.047 0.000 0.703 168 V HN 0.944 nan 8.190 nan 0.000 0.464 169 R N -1.705 118.826 120.500 0.051 0.000 2.829 169 R HA 0.583 4.926 4.340 0.005 0.000 0.283 169 R C -0.727 175.591 176.300 0.030 0.000 1.013 169 R CA -0.380 55.739 56.100 0.031 0.000 0.848 169 R CB 1.024 31.337 30.300 0.021 0.000 1.291 169 R HN 0.140 nan 8.270 nan 0.000 0.496 170 G N 0.596 109.407 108.800 0.018 0.000 2.632 170 G HA2 0.557 4.520 3.960 0.005 0.000 0.292 170 G HA3 0.557 4.520 3.960 0.005 0.000 0.292 170 G C -1.475 173.431 174.900 0.010 0.000 1.465 170 G CA -0.917 44.195 45.100 0.020 0.000 0.824 170 G HN 0.244 nan 8.290 nan 0.000 0.509 171 M N 0.966 120.575 119.600 0.014 0.000 2.465 171 M HA 0.633 5.116 4.480 0.005 0.000 0.316 171 M C -0.338 175.972 176.300 0.017 0.000 1.121 171 M CA -0.721 54.585 55.300 0.010 0.000 0.934 171 M CB 1.709 34.314 32.600 0.009 0.000 1.692 171 M HN 0.808 nan 8.290 nan 0.000 0.444 172 M N 0.861 120.469 119.600 0.013 0.000 2.518 172 M HA 0.804 5.287 4.480 0.005 0.000 0.300 172 M C -1.127 175.187 176.300 0.023 0.000 1.175 172 M CA -0.181 55.134 55.300 0.024 0.000 0.890 172 M CB 2.392 35.006 32.600 0.023 0.000 1.710 172 M HN 0.429 nan 8.290 nan 0.000 0.453 173 T N 0.745 115.318 114.554 0.031 0.000 2.907 173 T HA 0.716 5.070 4.350 0.005 0.000 0.292 173 T C -1.234 173.500 174.700 0.056 0.000 1.043 173 T CA -0.639 61.480 62.100 0.032 0.000 1.003 173 T CB 1.965 70.843 68.868 0.017 0.000 1.084 173 T HN 0.814 nan 8.240 nan 0.000 0.483 174 T N 1.770 116.371 114.554 0.079 0.000 2.890 174 T HA 0.495 4.848 4.350 0.005 0.000 0.295 174 T C -0.891 173.880 174.700 0.118 0.000 0.993 174 T CA -0.481 61.703 62.100 0.140 0.000 0.979 174 T CB 0.379 69.390 68.868 0.238 0.000 0.967 174 T HN 0.330 nan 8.240 nan 0.000 0.441 175 V N 7.566 127.525 119.914 0.075 0.000 2.372 175 V HA 0.367 4.490 4.120 0.005 0.000 0.261 175 V C 0.337 176.477 176.094 0.077 0.000 1.055 175 V CA -0.592 61.739 62.300 0.051 0.000 0.930 175 V CB 0.226 32.046 31.823 -0.005 0.000 1.031 175 V HN 0.800 nan 8.190 nan 0.000 0.479 176 H N 2.893 121.954 119.070 -0.015 0.000 2.621 176 H HA 0.489 5.051 4.556 0.011 0.000 0.360 176 H C -0.225 175.067 175.328 -0.060 0.000 1.163 176 H CA -0.522 55.498 56.048 -0.046 0.000 1.194 176 H CB 2.318 32.082 29.762 0.003 0.000 1.649 176 H HN 0.562 nan 8.280 nan 0.000 0.532 177 S N 2.456 118.073 115.700 -0.138 0.000 2.585 177 S HA 0.086 4.559 4.470 0.005 0.000 0.273 177 S C -0.555 174.100 174.600 0.091 0.000 1.339 177 S CA -0.511 57.600 58.200 -0.149 0.000 1.028 177 S CB -0.009 62.985 63.200 -0.344 0.000 0.906 177 S HN 0.445 nan 8.310 nan 0.000 0.528 178 Y N 0.569 120.925 120.300 0.094 0.000 2.457 178 Y HA 0.522 5.074 4.550 0.003 0.000 0.341 178 Y C 0.690 176.639 175.900 0.082 0.000 1.240 178 Y CA -1.114 57.033 58.100 0.080 0.000 1.437 178 Y CB -0.596 37.882 38.460 0.029 0.000 1.328 178 Y HN 0.589 nan 8.280 nan 0.000 0.588 179 T N -1.483 113.266 114.554 0.325 0.000 2.910 179 T HA 0.309 4.662 4.350 0.005 0.000 0.287 179 T C 0.367 175.170 174.700 0.171 0.000 1.050 179 T CA -1.062 61.171 62.100 0.222 0.000 1.011 179 T CB 1.215 70.165 68.868 0.136 0.000 1.195 179 T HN 0.622 nan 8.240 nan 0.000 0.540 180 N N 0.352 119.125 118.700 0.122 0.000 2.609 180 N HA -0.037 4.706 4.740 0.005 0.000 0.190 180 N C 0.731 176.281 175.510 0.068 0.000 1.157 180 N CA 0.507 53.605 53.050 0.080 0.000 0.918 180 N CB -0.284 38.243 38.487 0.066 0.000 0.978 180 N HN 0.749 nan 8.380 nan 0.000 0.448 181 D N -0.488 119.959 120.400 0.079 0.000 2.339 181 D HA 0.050 4.693 4.640 0.005 0.000 0.217 181 D C 0.358 176.739 176.300 0.134 0.000 1.050 181 D CA 0.297 54.366 54.000 0.115 0.000 0.856 181 D CB 0.530 41.395 40.800 0.108 0.000 0.922 181 D HN 0.233 nan 8.370 nan 0.000 0.518 182 Q N -0.411 119.415 119.800 0.044 0.000 2.364 182 Q HA 0.505 4.848 4.340 0.005 0.000 0.204 182 Q C -0.256 175.735 176.000 -0.015 0.000 1.002 182 Q CA -0.940 54.839 55.803 -0.040 0.000 1.012 182 Q CB 1.153 29.857 28.738 -0.055 0.000 1.188 182 Q HN -0.081 nan 8.270 nan 0.000 0.522 183 R N 0.637 121.104 120.500 -0.055 0.000 2.637 183 R HA 0.370 4.713 4.340 0.005 0.000 0.291 183 R C 1.105 177.350 176.300 -0.091 0.000 0.963 183 R CA -0.330 55.745 56.100 -0.042 0.000 0.901 183 R CB 0.823 31.117 30.300 -0.010 0.000 1.160 183 R HN 0.676 nan 8.270 nan 0.000 0.457 184 I N 0.924 121.442 120.570 -0.087 0.000 2.076 184 I HA -0.208 3.965 4.170 0.005 0.000 0.237 184 I C 0.824 176.887 176.117 -0.089 0.000 1.059 184 I CA 1.635 62.867 61.300 -0.112 0.000 1.317 184 I CB -0.248 37.704 38.000 -0.080 0.000 1.037 184 I HN 0.227 nan 8.210 nan 0.000 0.398 185 L N -0.033 121.156 121.223 -0.056 0.000 2.303 185 L HA 0.344 4.687 4.340 0.005 0.000 0.266 185 L C -0.790 176.062 176.870 -0.030 0.000 1.011 185 L CA -1.116 53.699 54.840 -0.042 0.000 0.818 185 L CB 1.182 43.222 42.059 -0.031 0.000 1.326 185 L HN -0.012 nan 8.230 nan 0.000 0.435 186 D N 1.747 122.133 120.400 -0.024 0.000 2.662 186 D HA 0.328 4.971 4.640 0.005 0.000 0.233 186 D C -0.158 176.139 176.300 -0.005 0.000 1.129 186 D CA 0.757 54.748 54.000 -0.015 0.000 0.851 186 D CB 0.561 41.354 40.800 -0.012 0.000 1.152 186 D HN 0.668 nan 8.370 nan 0.000 0.507 187 A N 1.791 124.614 122.820 0.005 0.000 2.564 187 A HA 0.606 4.929 4.320 0.005 0.000 0.291 187 A C -0.076 177.531 177.584 0.038 0.000 1.102 187 A CA -0.709 51.338 52.037 0.017 0.000 0.660 187 A CB 1.263 20.272 19.000 0.015 0.000 1.283 187 A HN 0.355 nan 8.150 nan 0.000 0.430 191 K N 1.281 121.609 120.400 -0.119 0.000 2.286 191 K HA -0.129 4.194 4.320 0.005 0.000 0.203 191 K C 0.123 176.808 176.600 0.141 0.000 1.045 191 K CA 1.510 57.793 56.287 -0.008 0.000 0.935 191 K CB 0.311 32.761 32.500 -0.084 0.000 0.737 191 K HN 0.153 nan 8.250 nan 0.000 0.460 192 D N 0.807 121.456 120.400 0.416 0.000 2.392 192 D HA 0.160 4.803 4.640 0.005 0.000 0.228 192 D C 0.771 177.137 176.300 0.110 0.000 1.074 192 D CA -0.478 53.657 54.000 0.224 0.000 0.838 192 D CB 1.266 42.161 40.800 0.160 0.000 1.067 192 D HN 0.040 nan 8.370 nan 0.000 0.511 193 L N 3.327 124.583 121.223 0.054 0.000 2.353 193 L HA -0.096 4.247 4.340 0.005 0.000 0.220 193 L C 2.345 179.205 176.870 -0.017 0.000 1.133 193 L CA 0.551 55.405 54.840 0.023 0.000 0.798 193 L CB -0.106 41.963 42.059 0.018 0.000 0.922 193 L HN 0.272 nan 8.230 nan 0.000 0.445 194 R N 0.456 120.933 120.500 -0.039 0.000 2.057 194 R HA -0.045 4.298 4.340 0.005 0.000 0.229 194 R C 2.129 178.361 176.300 -0.114 0.000 1.136 194 R CA 0.981 57.045 56.100 -0.060 0.000 0.952 194 R CB -0.465 29.803 30.300 -0.054 0.000 0.848 194 R HN 0.344 nan 8.270 nan 0.000 0.430 195 R N 0.792 121.158 120.500 -0.223 0.000 2.328 195 R HA 0.042 4.385 4.340 0.005 0.000 0.207 195 R C 1.723 177.815 176.300 -0.346 0.000 1.056 195 R CA 0.703 56.562 56.100 -0.401 0.000 1.016 195 R CB -0.091 29.711 30.300 -0.830 0.000 0.872 195 R HN 0.172 nan 8.270 nan 0.000 0.471 196 A N 0.982 123.708 122.820 -0.157 0.000 2.238 196 A HA 0.029 4.352 4.320 0.005 0.000 0.208 196 A C 0.384 177.947 177.584 -0.036 0.000 1.177 196 A CA 0.224 52.246 52.037 -0.026 0.000 0.804 196 A CB 0.140 19.163 19.000 0.039 0.000 0.823 196 A HN -0.003 nan 8.150 nan 0.000 0.482 197 R N -0.099 120.365 120.500 -0.060 0.000 2.428 197 R HA 0.518 4.861 4.340 0.005 0.000 0.294 197 R C 0.104 176.371 176.300 -0.055 0.000 1.000 197 R CA -0.043 56.030 56.100 -0.045 0.000 0.960 197 R CB 0.332 30.610 30.300 -0.038 0.000 1.076 197 R HN 0.166 nan 8.270 nan 0.000 0.475 198 A N 2.179 124.970 122.820 -0.049 0.000 2.515 198 A HA 0.116 4.440 4.320 0.005 0.000 0.276 198 A C 1.536 179.074 177.584 -0.075 0.000 1.104 198 A CA 0.769 52.767 52.037 -0.065 0.000 0.822 198 A CB -0.393 18.577 19.000 -0.051 0.000 1.016 198 A HN 0.870 nan 8.150 nan 0.000 0.530 199 A N 3.159 125.906 122.820 -0.121 0.000 1.948 199 A HA 0.049 4.373 4.320 0.005 0.000 0.220 199 A C 2.048 179.572 177.584 -0.099 0.000 1.177 199 A CA 2.101 54.056 52.037 -0.136 0.000 0.636 199 A CB -0.376 18.449 19.000 -0.291 0.000 0.815 199 A HN 1.834 nan 8.150 nan 0.000 0.449 200 A N -1.696 121.031 122.820 -0.156 0.000 2.379 200 A HA 0.325 4.648 4.320 0.005 0.000 0.236 200 A C 1.380 178.969 177.584 0.008 0.000 1.272 200 A CA 0.408 52.420 52.037 -0.042 0.000 0.886 200 A CB 0.001 18.945 19.000 -0.094 0.000 0.962 200 A HN 0.359 nan 8.150 nan 0.000 0.504 201 E N -0.767 119.430 120.200 -0.003 0.000 2.474 201 E HA 0.200 4.553 4.350 0.005 0.000 0.215 201 E C -0.110 176.497 176.600 0.011 0.000 0.867 201 E CA 0.424 56.826 56.400 0.003 0.000 1.135 201 E CB 0.725 30.419 29.700 -0.012 0.000 1.147 201 E HN 0.383 nan 8.360 nan 0.000 0.534 202 S N -0.142 115.567 115.700 0.015 0.000 2.740 202 S HA 0.563 5.036 4.470 0.005 0.000 0.300 202 S C -0.229 174.389 174.600 0.029 0.000 1.147 202 S CA -0.627 57.583 58.200 0.016 0.000 0.871 202 S CB 1.778 64.981 63.200 0.004 0.000 1.173 202 S HN -0.021 nan 8.310 nan 0.000 0.510 203 I N 1.733 122.317 120.570 0.023 0.000 2.331 203 I HA 0.410 4.583 4.170 0.005 0.000 0.292 203 I C -1.012 175.115 176.117 0.016 0.000 0.998 203 I CA -0.244 61.072 61.300 0.026 0.000 1.267 203 I CB 0.776 38.787 38.000 0.019 0.000 1.386 203 I HN 0.382 nan 8.210 nan 0.000 0.476 204 I N 8.731 129.312 120.570 0.018 0.000 2.390 204 I HA 0.314 4.487 4.170 0.005 0.000 0.283 204 I C -2.399 173.717 176.117 -0.002 0.000 1.016 204 I CA -2.001 59.301 61.300 0.002 0.000 1.151 204 I CB 1.499 39.495 38.000 -0.007 0.000 1.293 204 I HN 0.201 nan 8.210 nan 0.000 0.458 205 P HA 0.166 nan 4.420 nan 0.000 0.271 205 P C -0.330 176.961 177.300 -0.015 0.000 1.216 205 P CA 0.184 63.280 63.100 -0.006 0.000 0.771 205 P CB 1.015 32.712 31.700 -0.004 0.000 0.864 206 T N 0.373 114.918 114.554 -0.016 0.000 2.792 206 T HA 0.557 4.910 4.350 0.005 0.000 0.303 206 T C -0.815 173.874 174.700 -0.018 0.000 1.310 206 T CA -0.467 61.618 62.100 -0.025 0.000 1.007 206 T CB 0.752 69.594 68.868 -0.045 0.000 1.335 206 T HN 0.402 nan 8.240 nan 0.000 0.504 207 T N -0.372 114.171 114.554 -0.018 0.000 2.881 207 T HA 0.739 5.092 4.350 0.005 0.000 0.278 207 T C -0.094 174.594 174.700 -0.019 0.000 0.982 207 T CA -0.555 61.538 62.100 -0.013 0.000 0.989 207 T CB 1.506 70.371 68.868 -0.007 0.000 1.058 207 T HN 0.707 nan 8.240 nan 0.000 0.529 208 T N -1.260 113.285 114.554 -0.014 0.000 2.923 208 T HA 0.600 4.953 4.350 0.005 0.000 0.311 208 T C 0.855 175.548 174.700 -0.011 0.000 1.183 208 T CA -0.079 62.011 62.100 -0.016 0.000 1.020 208 T CB 1.255 70.117 68.868 -0.010 0.000 1.165 208 T HN 0.906 nan 8.240 nan 0.000 0.482 209 G N 0.924 109.718 108.800 -0.011 0.000 2.921 209 G HA2 0.391 4.354 3.960 0.005 0.000 0.213 209 G HA3 0.391 4.354 3.960 0.005 0.000 0.213 209 G C 1.638 176.529 174.900 -0.015 0.000 1.143 209 G CA 0.794 45.888 45.100 -0.010 0.000 0.764 209 G HN 0.989 nan 8.290 nan 0.000 0.542 210 A N 1.621 124.432 122.820 -0.014 0.000 1.915 210 A HA -0.007 4.316 4.320 0.005 0.000 0.220 210 A C 2.764 180.322 177.584 -0.042 0.000 1.198 210 A CA 2.693 54.716 52.037 -0.023 0.000 0.647 210 A CB -0.852 18.138 19.000 -0.016 0.000 0.825 210 A HN 0.822 nan 8.150 nan 0.000 0.456 211 A N -0.809 121.988 122.820 -0.038 0.000 1.873 211 A HA -0.136 4.187 4.320 0.005 0.000 0.215 211 A C 2.142 179.695 177.584 -0.053 0.000 1.186 211 A CA 1.771 53.777 52.037 -0.051 0.000 0.616 211 A CB -0.383 18.596 19.000 -0.036 0.000 0.823 211 A HN 0.562 nan 8.150 nan 0.000 0.442 212 K N -0.427 119.950 120.400 -0.038 0.000 2.167 212 K HA 0.128 4.451 4.320 0.005 0.000 0.203 212 K C 1.897 178.473 176.600 -0.040 0.000 1.052 212 K CA 0.762 57.027 56.287 -0.037 0.000 0.956 212 K CB -0.182 32.303 32.500 -0.025 0.000 0.735 212 K HN 0.394 nan 8.250 nan 0.000 0.451 213 A N 1.148 123.946 122.820 -0.036 0.000 2.248 213 A HA -0.029 4.294 4.320 0.005 0.000 0.210 213 A C 1.989 179.545 177.584 -0.048 0.000 1.174 213 A CA 0.630 52.647 52.037 -0.033 0.000 0.750 213 A CB -0.355 18.632 19.000 -0.022 0.000 0.780 213 A HN 0.041 nan 8.150 nan 0.000 0.478 214 V N -0.756 119.118 119.914 -0.066 0.000 2.719 214 V HA -0.135 3.988 4.120 0.005 0.000 0.252 214 V C 2.793 178.835 176.094 -0.088 0.000 1.065 214 V CA 1.526 63.772 62.300 -0.090 0.000 1.086 214 V CB -0.422 31.331 31.823 -0.117 0.000 0.700 214 V HN 0.603 nan 8.190 nan 0.000 0.467 215 A N -0.521 122.253 122.820 -0.075 0.000 2.172 215 A HA -0.037 4.286 4.320 0.005 0.000 0.216 215 A C 2.056 179.605 177.584 -0.058 0.000 1.154 215 A CA 1.063 53.056 52.037 -0.073 0.000 0.701 215 A CB -0.354 18.610 19.000 -0.060 0.000 0.789 215 A HN 0.539 nan 8.150 nan 0.000 0.465 216 L N -0.464 120.728 121.223 -0.051 0.000 2.179 216 L HA -0.084 4.259 4.340 0.005 0.000 0.208 216 L C 2.374 179.215 176.870 -0.049 0.000 1.096 216 L CA 1.251 56.065 54.840 -0.043 0.000 0.779 216 L CB -0.316 41.722 42.059 -0.035 0.000 0.922 216 L HN 0.433 nan 8.230 nan 0.000 0.443 217 V N -3.974 115.904 119.914 -0.059 0.000 3.125 217 V HA 0.121 4.244 4.120 0.005 0.000 0.249 217 V C 1.056 177.110 176.094 -0.068 0.000 1.113 217 V CA 0.215 62.478 62.300 -0.063 0.000 1.106 217 V CB 0.140 31.921 31.823 -0.069 0.000 0.768 217 V HN 0.208 nan 8.190 nan 0.000 0.468 218 L N 2.230 123.403 121.223 -0.083 0.000 2.488 218 L HA 0.421 4.764 4.340 0.005 0.000 0.250 218 L C -1.552 175.254 176.870 -0.107 0.000 1.280 218 L CA -1.398 53.382 54.840 -0.101 0.000 0.929 218 L CB 1.972 43.948 42.059 -0.140 0.000 1.200 218 L HN 0.037 nan 8.230 nan 0.000 0.495 219 P HA -0.264 nan 4.420 nan 0.000 0.217 219 P C 1.043 178.299 177.300 -0.074 0.000 1.148 219 P CA 1.462 64.525 63.100 -0.061 0.000 0.834 219 P CB 0.189 31.866 31.700 -0.037 0.000 0.783 220 E N 0.416 120.560 120.200 -0.093 0.000 2.331 220 E HA -0.147 4.206 4.350 0.005 0.000 0.199 220 E C 1.660 178.157 176.600 -0.173 0.000 1.008 220 E CA 0.911 57.252 56.400 -0.098 0.000 0.843 220 E CB -0.962 28.698 29.700 -0.068 0.000 0.761 220 E HN 0.361 nan 8.360 nan 0.000 0.507 221 L N 0.694 121.784 121.223 -0.222 0.000 2.667 221 L HA 0.189 4.532 4.340 0.005 0.000 0.232 221 L C 1.049 177.855 176.870 -0.106 0.000 1.138 221 L CA -0.345 54.371 54.840 -0.207 0.000 0.921 221 L CB 0.028 41.934 42.059 -0.256 0.000 1.180 221 L HN -0.101 nan 8.230 nan 0.000 0.487 222 K N 1.074 121.427 120.400 -0.078 0.000 2.472 222 K HA 0.134 4.457 4.320 0.005 0.000 0.280 222 K C 1.262 177.841 176.600 -0.034 0.000 1.028 222 K CA 0.998 57.255 56.287 -0.050 0.000 1.045 222 K CB 0.252 32.730 32.500 -0.037 0.000 0.902 222 K HN 0.231 nan 8.250 nan 0.000 0.478 223 G N 3.497 112.279 108.800 -0.029 0.000 2.155 223 G HA2 -0.318 3.645 3.960 0.005 0.000 0.257 223 G HA3 -0.318 3.645 3.960 0.005 0.000 0.257 223 G C 0.567 175.458 174.900 -0.015 0.000 0.983 223 G CA 0.854 45.943 45.100 -0.018 0.000 0.676 223 G HN 0.751 nan 8.290 nan 0.000 0.528 224 K N -0.987 119.399 120.400 -0.022 0.000 2.348 224 K HA 0.433 4.756 4.320 0.005 0.000 0.194 224 K C 1.052 177.644 176.600 -0.014 0.000 1.052 224 K CA 0.367 56.647 56.287 -0.012 0.000 1.004 224 K CB 0.351 32.843 32.500 -0.014 0.000 0.873 224 K HN 0.447 nan 8.250 nan 0.000 0.523 225 L N -0.172 121.035 121.223 -0.026 0.000 2.257 225 L HA 0.499 4.842 4.340 0.005 0.000 0.257 225 L C -0.504 176.353 176.870 -0.022 0.000 1.033 225 L CA -1.264 53.561 54.840 -0.025 0.000 0.835 225 L CB 1.444 43.477 42.059 -0.044 0.000 1.398 225 L HN -0.077 nan 8.230 nan 0.000 0.429 226 N N -1.198 117.491 118.700 -0.018 0.000 3.533 226 N HA 0.694 5.437 4.740 0.005 0.000 0.229 226 N C -1.360 174.145 175.510 -0.009 0.000 1.418 226 N CA 0.298 53.340 53.050 -0.014 0.000 0.880 226 N CB 2.193 40.675 38.487 -0.009 0.000 1.415 226 N HN 0.919 nan 8.380 nan 0.000 0.491 227 G N -0.433 108.363 108.800 -0.006 0.000 2.428 227 G HA2 0.602 4.565 3.960 0.005 0.000 0.304 227 G HA3 0.602 4.565 3.960 0.005 0.000 0.304 227 G C -1.438 173.463 174.900 0.001 0.000 1.303 227 G CA -0.107 44.992 45.100 -0.001 0.000 0.825 227 G HN 0.745 nan 8.290 nan 0.000 0.484 228 M N -1.554 118.050 119.600 0.007 0.000 2.948 228 M HA 0.955 5.438 4.480 0.005 0.000 0.278 228 M C -0.443 175.866 176.300 0.015 0.000 1.293 228 M CA -0.963 54.341 55.300 0.006 0.000 0.777 228 M CB 1.659 34.261 32.600 0.004 0.000 1.713 228 M HN 1.714 nan 8.290 nan 0.000 0.444 229 A N 0.535 123.361 122.820 0.010 0.000 2.569 229 A HA 0.983 5.306 4.320 0.005 0.000 0.290 229 A C -1.564 176.031 177.584 0.017 0.000 1.136 229 A CA -0.817 51.233 52.037 0.021 0.000 0.710 229 A CB 2.254 21.253 19.000 -0.001 0.000 1.303 229 A HN 0.896 nan 8.150 nan 0.000 0.413 230 M N 1.636 121.257 119.600 0.035 0.000 2.206 230 M HA 0.332 4.815 4.480 0.005 0.000 0.272 230 M C -0.942 175.393 176.300 0.058 0.000 1.012 230 M CA -0.431 54.889 55.300 0.032 0.000 0.986 230 M CB 2.005 34.621 32.600 0.027 0.000 1.740 230 M HN 0.640 nan 8.290 nan 0.000 0.472 231 R N 2.459 122.990 120.500 0.052 0.000 2.265 231 R HA 0.648 4.991 4.340 0.005 0.000 0.314 231 R C -0.538 175.816 176.300 0.090 0.000 1.053 231 R CA -0.336 55.818 56.100 0.089 0.000 0.931 231 R CB 0.899 31.245 30.300 0.077 0.000 1.024 231 R HN 0.599 nan 8.270 nan 0.000 0.457 232 V N 0.401 120.374 119.914 0.098 0.000 3.113 232 V HA 0.529 4.653 4.120 0.005 0.000 0.316 232 V C -2.351 173.824 176.094 0.136 0.000 1.125 232 V CA -2.789 59.564 62.300 0.089 0.000 1.026 232 V CB 2.182 34.035 31.823 0.050 0.000 1.080 232 V HN 0.435 nan 8.190 nan 0.000 0.444 233 P HA 0.150 nan 4.420 nan 0.000 0.251 233 P C -0.298 177.066 177.300 0.107 0.000 1.624 233 P CA 0.737 63.970 63.100 0.221 0.000 0.907 233 P CB -0.857 30.928 31.700 0.142 0.000 1.867 234 T N -3.546 110.932 114.554 -0.128 0.000 2.916 234 T HA 0.374 4.727 4.350 0.005 0.000 0.298 234 T C -2.332 171.896 174.700 -0.787 0.000 1.031 234 T CA -2.427 59.504 62.100 -0.283 0.000 0.993 234 T CB 2.441 71.207 68.868 -0.169 0.000 1.045 234 T HN -0.174 nan 8.240 nan 0.000 0.454 235 P HA 0.077 nan 4.420 nan 0.000 0.233 235 P C -0.039 177.008 177.300 -0.422 0.000 1.167 235 P CA 0.551 63.222 63.100 -0.714 0.000 0.770 235 P CB 0.073 31.637 31.700 -0.227 0.000 0.837 236 N N -1.553 116.944 118.700 -0.338 0.000 3.265 236 N HA 0.298 5.041 4.740 0.005 0.000 0.235 236 N C -1.944 173.434 175.510 -0.219 0.000 1.343 236 N CA -0.232 52.676 53.050 -0.237 0.000 0.904 236 N CB 1.051 39.438 38.487 -0.166 0.000 1.492 236 N HN -0.271 nan 8.380 nan 0.000 0.504 237 V N -0.012 119.761 119.914 -0.234 0.000 3.313 237 V HA -0.050 4.073 4.120 0.005 0.000 0.477 237 V C -0.662 175.226 176.094 -0.342 0.000 0.682 237 V CA 0.056 62.219 62.300 -0.228 0.000 2.019 237 V CB -1.401 30.359 31.823 -0.105 0.000 2.473 237 V HN 0.779 nan 8.190 nan 0.000 0.500 238 S N 2.007 117.366 115.700 -0.568 0.000 2.667 238 S HA 0.916 5.389 4.470 0.005 0.000 0.292 238 S C -0.651 173.717 174.600 -0.386 0.000 1.126 238 S CA -0.317 57.488 58.200 -0.657 0.000 0.881 238 S CB 2.548 65.022 63.200 -1.208 0.000 1.132 238 S HN 1.703 nan 8.310 nan 0.000 0.492 239 V N 1.920 121.749 119.914 -0.142 0.000 2.668 239 V HA 0.561 4.684 4.120 0.005 0.000 0.304 239 V C -1.174 174.956 176.094 0.060 0.000 1.071 239 V CA -0.433 61.795 62.300 -0.120 0.000 0.894 239 V CB 1.647 33.064 31.823 -0.678 0.000 1.008 239 V HN 0.681 nan 8.190 nan 0.000 0.425 240 V N 5.350 125.361 119.914 0.161 0.000 2.546 240 V HA 0.452 4.575 4.120 0.005 0.000 0.284 240 V C -0.286 175.825 176.094 0.027 0.000 1.050 240 V CA -0.197 62.191 62.300 0.146 0.000 0.981 240 V CB 1.802 33.747 31.823 0.202 0.000 0.990 240 V HN 0.962 nan 8.190 nan 0.000 0.474 241 D N 4.160 124.579 120.400 0.032 0.000 2.453 241 D HA 0.432 5.075 4.640 0.005 0.000 0.238 241 D C -1.062 175.269 176.300 0.052 0.000 1.088 241 D CA -0.305 53.693 54.000 -0.004 0.000 0.854 241 D CB 1.363 42.143 40.800 -0.034 0.000 1.076 241 D HN 0.323 nan 8.370 nan 0.000 0.533 242 L N 4.579 125.858 121.223 0.093 0.000 2.313 242 L HA 0.578 4.921 4.340 0.005 0.000 0.283 242 L C -1.434 175.483 176.870 0.079 0.000 1.013 242 L CA -0.681 54.233 54.840 0.123 0.000 0.816 242 L CB 1.811 44.031 42.059 0.269 0.000 1.236 242 L HN 0.174 nan 8.230 nan 0.000 0.419 243 V N 5.153 125.098 119.914 0.051 0.000 2.384 243 V HA 0.888 5.011 4.120 0.005 0.000 0.287 243 V C 0.062 176.179 176.094 0.039 0.000 1.020 243 V CA -0.209 62.110 62.300 0.032 0.000 0.850 243 V CB 1.066 32.897 31.823 0.014 0.000 0.987 243 V HN 0.958 nan 8.190 nan 0.000 0.436 244 A N 3.826 126.671 122.820 0.043 0.000 2.413 244 A HA 0.834 5.158 4.320 0.005 0.000 0.307 244 A C -0.606 176.996 177.584 0.030 0.000 1.087 244 A CA -0.651 51.413 52.037 0.046 0.000 0.750 244 A CB 1.628 20.673 19.000 0.076 0.000 1.296 244 A HN 0.605 nan 8.150 nan 0.000 0.423 245 E N 1.310 121.529 120.200 0.031 0.000 2.081 245 E HA 0.391 4.744 4.350 0.005 0.000 0.281 245 E C -1.142 175.478 176.600 0.033 0.000 0.986 245 E CA -0.324 56.090 56.400 0.022 0.000 0.796 245 E CB 1.008 30.721 29.700 0.021 0.000 1.085 245 E HN 0.471 nan 8.360 nan 0.000 0.398 246 L N 2.868 124.102 121.223 0.018 0.000 2.421 246 L HA 0.156 4.499 4.340 0.005 0.000 0.263 246 L C 1.479 178.367 176.870 0.029 0.000 1.122 246 L CA 0.396 55.254 54.840 0.029 0.000 0.804 246 L CB 0.815 42.864 42.059 -0.017 0.000 1.150 246 L HN 0.525 nan 8.230 nan 0.000 0.457 247 E N 0.394 120.623 120.200 0.048 0.000 2.442 247 E HA 0.045 4.398 4.350 0.005 0.000 0.195 247 E C -0.372 176.252 176.600 0.039 0.000 1.030 247 E CA 0.571 56.993 56.400 0.036 0.000 0.869 247 E CB 0.384 30.099 29.700 0.025 0.000 0.857 247 E HN 0.419 nan 8.360 nan 0.000 0.505 248 K N 0.072 120.503 120.400 0.052 0.000 2.444 248 K HA 0.323 4.646 4.320 0.005 0.000 0.252 248 K C -0.761 175.831 176.600 -0.013 0.000 0.993 248 K CA -0.707 55.610 56.287 0.050 0.000 0.847 248 K CB 2.063 34.649 32.500 0.143 0.000 1.340 248 K HN -0.147 nan 8.250 nan 0.000 0.446 249 E N 1.918 122.108 120.200 -0.016 0.000 2.167 249 E HA 0.234 4.587 4.350 0.005 0.000 0.284 249 E C -0.573 175.975 176.600 -0.087 0.000 1.016 249 E CA -0.493 55.876 56.400 -0.052 0.000 0.817 249 E CB 1.330 31.014 29.700 -0.027 0.000 1.080 249 E HN 0.360 nan 8.360 nan 0.000 0.397 250 V N 0.183 119.998 119.914 -0.165 0.000 3.181 250 V HA 0.728 4.852 4.120 0.005 0.000 0.314 250 V C -0.002 176.007 176.094 -0.142 0.000 1.173 250 V CA -0.856 61.310 62.300 -0.223 0.000 1.052 250 V CB 1.719 33.232 31.823 -0.517 0.000 1.123 250 V HN 0.717 nan 8.190 nan 0.000 0.454 251 T N -3.185 111.297 114.554 -0.121 0.000 2.906 251 T HA 0.565 4.918 4.350 0.005 0.000 0.295 251 T C 0.629 175.287 174.700 -0.070 0.000 1.075 251 T CA -0.079 61.979 62.100 -0.071 0.000 1.005 251 T CB 1.521 70.370 68.868 -0.032 0.000 1.136 251 T HN 0.589 nan 8.240 nan 0.000 0.498 252 V N 1.331 121.218 119.914 -0.044 0.000 2.380 252 V HA -0.162 3.961 4.120 0.005 0.000 0.251 252 V C 2.521 178.619 176.094 0.007 0.000 1.063 252 V CA 2.258 64.544 62.300 -0.024 0.000 1.055 252 V CB -0.995 30.820 31.823 -0.013 0.000 0.657 252 V HN 0.961 nan 8.190 nan 0.000 0.455 253 E N -0.407 119.800 120.200 0.012 0.000 2.204 253 E HA -0.164 4.189 4.350 0.005 0.000 0.194 253 E C 2.161 178.788 176.600 0.045 0.000 0.989 253 E CA 1.042 57.462 56.400 0.033 0.000 0.824 253 E CB -0.077 29.638 29.700 0.025 0.000 0.756 253 E HN 0.690 nan 8.360 nan 0.000 0.477 254 E N -0.002 120.218 120.200 0.033 0.000 2.060 254 E HA -0.061 4.292 4.350 0.005 0.000 0.189 254 E C 2.106 178.798 176.600 0.153 0.000 0.974 254 E CA 0.650 57.099 56.400 0.082 0.000 0.808 254 E CB 0.070 29.801 29.700 0.051 0.000 0.768 254 E HN 0.027 nan 8.360 nan 0.000 0.453 255 V N 2.037 121.968 119.914 0.029 0.000 2.392 255 V HA -0.284 3.839 4.120 0.005 0.000 0.249 255 V C 1.758 177.949 176.094 0.161 0.000 1.059 255 V CA 1.837 64.179 62.300 0.070 0.000 1.051 255 V CB -0.538 31.234 31.823 -0.085 0.000 0.658 255 V HN 0.296 nan 8.190 nan 0.000 0.455 256 N N -0.582 118.194 118.700 0.127 0.000 2.300 256 N HA -0.042 4.701 4.740 0.005 0.000 0.179 256 N C 1.855 177.414 175.510 0.081 0.000 1.016 256 N CA 0.931 54.094 53.050 0.187 0.000 0.876 256 N CB -0.111 38.510 38.487 0.222 0.000 0.979 256 N HN 0.479 nan 8.380 nan 0.000 0.432 257 A N 1.093 123.942 122.820 0.048 0.000 1.968 257 A HA 0.107 4.430 4.320 0.005 0.000 0.217 257 A C 2.256 179.818 177.584 -0.037 0.000 1.169 257 A CA 1.264 53.282 52.037 -0.032 0.000 0.638 257 A CB -0.529 18.477 19.000 0.010 0.000 0.812 257 A HN 0.318 nan 8.150 nan 0.000 0.446 258 A N 0.442 123.298 122.820 0.060 0.000 1.841 258 A HA -0.125 4.198 4.320 0.005 0.000 0.216 258 A C 2.115 179.704 177.584 0.009 0.000 1.199 258 A CA 1.672 53.738 52.037 0.048 0.000 0.621 258 A CB -0.927 18.164 19.000 0.151 0.000 0.835 258 A HN 0.480 nan 8.150 nan 0.000 0.445 259 L N -0.590 120.669 121.223 0.061 0.000 2.081 259 L HA -0.221 4.122 4.340 0.005 0.000 0.212 259 L C 2.618 179.445 176.870 -0.071 0.000 1.080 259 L CA 1.996 56.877 54.840 0.069 0.000 0.754 259 L CB -0.481 41.690 42.059 0.186 0.000 0.893 259 L HN 0.442 nan 8.230 nan 0.000 0.433 260 K N 0.221 120.402 120.400 -0.364 0.000 2.288 260 K HA -0.110 4.213 4.320 0.005 0.000 0.201 260 K C 2.079 178.508 176.600 -0.286 0.000 1.048 260 K CA 0.986 56.859 56.287 -0.689 0.000 0.956 260 K CB 0.068 31.902 32.500 -1.110 0.000 0.746 260 K HN 0.311 nan 8.250 nan 0.000 0.461 261 A N 0.911 123.630 122.820 -0.169 0.000 1.874 261 A HA 0.036 4.359 4.320 0.005 0.000 0.214 261 A C 2.275 179.824 177.584 -0.058 0.000 1.189 261 A CA 1.344 53.323 52.037 -0.096 0.000 0.615 261 A CB -0.603 18.355 19.000 -0.071 0.000 0.830 261 A HN 0.365 nan 8.150 nan 0.000 0.443 262 A N -0.014 122.783 122.820 -0.038 0.000 1.933 262 A HA 0.186 4.509 4.320 0.005 0.000 0.218 262 A C 2.434 180.021 177.584 0.005 0.000 1.175 262 A CA 1.938 53.969 52.037 -0.010 0.000 0.628 262 A CB -0.928 18.078 19.000 0.011 0.000 0.814 262 A HN 1.044 nan 8.150 nan 0.000 0.444 263 A N -0.859 121.967 122.820 0.010 0.000 2.019 263 A HA -0.099 4.224 4.320 0.005 0.000 0.219 263 A C 1.799 179.396 177.584 0.021 0.000 1.164 263 A CA 1.662 53.722 52.037 0.039 0.000 0.644 263 A CB -0.207 18.842 19.000 0.082 0.000 0.805 263 A HN 0.393 nan 8.150 nan 0.000 0.449 264 E N -0.949 119.246 120.200 -0.009 0.000 2.481 264 E HA 0.168 4.521 4.350 0.005 0.000 0.198 264 E C 1.257 177.852 176.600 -0.010 0.000 1.027 264 E CA 0.662 57.057 56.400 -0.009 0.000 0.900 264 E CB 0.462 30.147 29.700 -0.025 0.000 0.993 264 E HN 0.533 nan 8.360 nan 0.000 0.482 265 G N 0.483 109.277 108.800 -0.011 0.000 3.110 265 G HA2 -0.004 3.959 3.960 0.005 0.000 0.207 265 G HA3 -0.004 3.959 3.960 0.005 0.000 0.207 265 G C 1.044 175.942 174.900 -0.005 0.000 1.841 265 G CA 0.054 45.148 45.100 -0.010 0.000 0.751 265 G HN 0.110 nan 8.290 nan 0.000 0.771 266 E N -0.273 119.923 120.200 -0.007 0.000 2.086 266 E HA -0.152 4.201 4.350 0.005 0.000 0.205 266 E C 2.188 178.787 176.600 -0.001 0.000 1.027 266 E CA 1.223 57.620 56.400 -0.005 0.000 0.830 266 E CB -0.271 29.425 29.700 -0.008 0.000 0.751 266 E HN 0.296 nan 8.360 nan 0.000 0.456 267 L N 0.942 122.168 121.223 0.006 0.000 2.645 267 L HA 0.065 4.408 4.340 0.005 0.000 0.235 267 L C 0.905 177.786 176.870 0.017 0.000 1.150 267 L CA -0.101 54.747 54.840 0.012 0.000 0.911 267 L CB -0.139 41.937 42.059 0.028 0.000 1.077 267 L HN 0.001 nan 8.230 nan 0.000 0.438 268 K N 1.019 121.426 120.400 0.013 0.000 2.473 268 K HA 0.048 4.371 4.320 0.005 0.000 0.277 268 K C 1.182 177.790 176.600 0.013 0.000 1.052 268 K CA 1.037 57.333 56.287 0.016 0.000 1.114 268 K CB 0.094 32.599 32.500 0.009 0.000 0.869 268 K HN 0.304 nan 8.250 nan 0.000 0.481 269 G N 3.555 112.366 108.800 0.018 0.000 2.213 269 G HA2 -0.246 3.718 3.960 0.005 0.000 0.236 269 G HA3 -0.246 3.718 3.960 0.005 0.000 0.236 269 G C 0.634 175.541 174.900 0.011 0.000 0.991 269 G CA 0.287 45.393 45.100 0.010 0.000 0.629 269 G HN 0.630 nan 8.290 nan 0.000 0.517 270 I N -0.784 119.798 120.570 0.020 0.000 3.971 270 I HA 0.456 4.629 4.170 0.005 0.000 0.303 270 I C 0.518 176.668 176.117 0.054 0.000 1.233 270 I CA 0.053 61.367 61.300 0.023 0.000 1.346 270 I CB 0.643 38.644 38.000 0.001 0.000 1.273 270 I HN 0.161 nan 8.210 nan 0.000 0.448 271 L N 1.062 122.324 121.223 0.065 0.000 2.346 271 L HA 0.869 5.212 4.340 0.005 0.000 0.276 271 L C -0.519 176.416 176.870 0.109 0.000 1.006 271 L CA -0.322 54.578 54.840 0.100 0.000 0.817 271 L CB 1.388 43.509 42.059 0.104 0.000 1.272 271 L HN 0.055 nan 8.230 nan 0.000 0.421 272 A N 3.800 126.704 122.820 0.140 0.000 2.485 272 A HA 0.753 5.076 4.320 0.005 0.000 0.292 272 A C -2.102 175.624 177.584 0.235 0.000 1.147 272 A CA -0.479 51.657 52.037 0.165 0.000 0.750 272 A CB 1.221 20.311 19.000 0.151 0.000 1.331 272 A HN 0.731 nan 8.150 nan 0.000 0.419 273 Y N 0.100 120.444 120.300 0.074 0.000 2.492 273 Y HA 0.646 5.198 4.550 0.005 0.000 0.346 273 Y C -0.264 175.687 175.900 0.085 0.000 0.997 273 Y CA -0.176 57.965 58.100 0.068 0.000 1.025 273 Y CB 2.155 40.642 38.460 0.045 0.000 1.263 273 Y HN 0.875 nan 8.280 nan 0.000 0.454 274 S N 3.792 119.338 115.700 -0.257 0.000 2.548 274 S HA 0.391 4.864 4.470 0.005 0.000 0.276 274 S C -0.814 173.616 174.600 -0.284 0.000 1.129 274 S CA -0.604 57.521 58.200 -0.126 0.000 0.931 274 S CB 1.289 64.527 63.200 0.063 0.000 1.068 274 S HN 0.847 nan 8.310 nan 0.000 0.480 275 E N 2.319 122.451 120.200 -0.113 0.000 2.558 275 E HA 0.171 4.524 4.350 0.005 0.000 0.205 275 E C -0.521 176.069 176.600 -0.017 0.000 1.006 275 E CA 0.003 56.358 56.400 -0.075 0.000 0.961 275 E CB 0.684 30.397 29.700 0.021 0.000 1.044 275 E HN 0.653 nan 8.360 nan 0.000 0.465 276 E N 2.344 122.542 120.200 -0.003 0.000 2.214 276 E HA 0.203 4.556 4.350 0.005 0.000 0.274 276 E C -2.325 174.299 176.600 0.039 0.000 0.977 276 E CA -2.112 54.295 56.400 0.011 0.000 0.827 276 E CB 1.361 31.059 29.700 -0.004 0.000 1.130 276 E HN -0.084 nan 8.360 nan 0.000 0.394 277 P HA 0.150 nan 4.420 nan 0.000 0.238 277 P C -0.713 176.627 177.300 0.067 0.000 1.794 277 P CA 0.138 63.275 63.100 0.061 0.000 1.088 277 P CB 0.009 31.731 31.700 0.036 0.000 1.923 278 L N 2.401 123.690 121.223 0.110 0.000 2.387 278 L HA 0.586 4.929 4.340 0.005 0.000 0.266 278 L C 0.976 177.916 176.870 0.117 0.000 1.059 278 L CA -1.192 53.675 54.840 0.047 0.000 0.801 278 L CB 1.727 43.750 42.059 -0.060 0.000 1.223 278 L HN 0.075 nan 8.230 nan 0.000 0.456 279 V N -2.340 117.552 119.914 -0.036 0.000 3.019 279 V HA 0.383 4.506 4.120 0.005 0.000 0.317 279 V C 0.983 176.883 176.094 -0.323 0.000 1.094 279 V CA -0.029 62.258 62.300 -0.021 0.000 1.000 279 V CB 1.485 33.324 31.823 0.025 0.000 1.060 279 V HN 0.936 nan 8.190 nan 0.000 0.443 280 S N 1.061 116.594 115.700 -0.277 0.000 2.381 280 S HA -0.270 4.204 4.470 0.005 0.000 0.230 280 S C 1.843 176.302 174.600 -0.235 0.000 1.052 280 S CA 1.962 59.949 58.200 -0.355 0.000 1.068 280 S CB -0.738 62.467 63.200 0.007 0.000 0.918 280 S HN 0.831 nan 8.310 nan 0.000 0.448 281 R N 1.604 122.010 120.500 -0.157 0.000 2.139 281 R HA -0.057 4.286 4.340 0.005 0.000 0.243 281 R C 1.717 177.906 176.300 -0.185 0.000 1.145 281 R CA 1.511 57.527 56.100 -0.140 0.000 0.976 281 R CB -1.343 28.893 30.300 -0.106 0.000 0.866 281 R HN 0.589 nan 8.270 nan 0.000 0.449 282 D N -0.670 119.571 120.400 -0.266 0.000 2.263 282 D HA -0.148 4.495 4.640 0.005 0.000 0.208 282 D C 1.002 176.964 176.300 -0.562 0.000 0.971 282 D CA 1.051 54.811 54.000 -0.400 0.000 0.867 282 D CB -0.079 40.428 40.800 -0.489 0.000 0.929 282 D HN 0.330 nan 8.370 nan 0.000 0.492 283 Y N -0.252 119.833 120.300 -0.358 0.000 2.458 283 Y HA 0.128 4.682 4.550 0.006 0.000 0.256 283 Y C 0.645 176.455 175.900 -0.150 0.000 1.159 283 Y CA -0.615 57.313 58.100 -0.287 0.000 1.261 283 Y CB 0.031 38.238 38.460 -0.422 0.000 1.119 283 Y HN -0.230 nan 8.280 nan 0.000 0.524 284 N N 1.189 119.870 118.700 -0.033 0.000 2.400 284 N HA 0.269 5.012 4.740 0.005 0.000 0.267 284 N C 0.806 176.360 175.510 0.074 0.000 1.208 284 N CA 1.197 54.264 53.050 0.028 0.000 0.951 284 N CB 0.200 38.665 38.487 -0.036 0.000 1.227 284 N HN 0.535 nan 8.380 nan 0.000 0.488 285 G N 1.281 110.150 108.800 0.115 0.000 2.367 285 G HA2 -0.200 3.764 3.960 0.005 0.000 0.181 285 G HA3 -0.200 3.764 3.960 0.005 0.000 0.181 285 G C 0.060 174.966 174.900 0.010 0.000 1.000 285 G CA -0.033 45.107 45.100 0.067 0.000 0.693 285 G HN 0.676 nan 8.290 nan 0.000 0.480 286 S N 1.716 117.439 115.700 0.038 0.000 2.509 286 S HA 0.393 4.866 4.470 0.005 0.000 0.287 286 S C 1.879 176.486 174.600 0.011 0.000 1.248 286 S CA 1.291 59.518 58.200 0.045 0.000 1.089 286 S CB 0.651 63.959 63.200 0.179 0.000 0.900 286 S HN 1.126 nan 8.310 nan 0.000 0.496 287 T N 2.226 116.719 114.554 -0.101 0.000 3.113 287 T HA 0.099 4.452 4.350 0.005 0.000 0.256 287 T C 0.804 175.450 174.700 -0.089 0.000 1.131 287 T CA 0.384 62.342 62.100 -0.237 0.000 1.074 287 T CB -0.669 67.766 68.868 -0.722 0.000 0.944 287 T HN 0.574 nan 8.240 nan 0.000 0.516 288 V N -0.451 119.463 119.914 -0.000 0.000 3.083 288 V HA 0.518 4.642 4.120 0.005 0.000 0.306 288 V C 1.260 177.411 176.094 0.096 0.000 1.077 288 V CA -0.385 61.942 62.300 0.045 0.000 1.073 288 V CB 1.086 32.950 31.823 0.069 0.000 1.081 288 V HN 0.212 nan 8.190 nan 0.000 0.474 289 S N 0.950 116.704 115.700 0.089 0.000 2.362 289 S HA 0.064 4.537 4.470 0.005 0.000 0.221 289 S C 0.976 175.657 174.600 0.135 0.000 1.032 289 S CA 1.149 59.410 58.200 0.103 0.000 0.973 289 S CB -0.037 63.191 63.200 0.047 0.000 0.849 289 S HN 0.915 nan 8.310 nan 0.000 0.465 290 S N 0.849 116.630 115.700 0.134 0.000 2.614 290 S HA 0.536 5.009 4.470 0.005 0.000 0.288 290 S C -1.210 173.482 174.600 0.154 0.000 1.137 290 S CA -0.564 57.733 58.200 0.161 0.000 0.992 290 S CB 1.495 64.813 63.200 0.196 0.000 1.026 290 S HN 0.170 nan 8.310 nan 0.000 0.486 291 T N 5.592 120.230 114.554 0.140 0.000 2.833 291 T HA 0.407 4.761 4.350 0.005 0.000 0.297 291 T C -0.144 174.585 174.700 0.050 0.000 1.015 291 T CA -0.524 61.657 62.100 0.135 0.000 0.963 291 T CB 0.312 69.300 68.868 0.200 0.000 0.955 291 T HN 0.489 nan 8.240 nan 0.000 0.449 292 I N 3.164 123.738 120.570 0.007 0.000 2.556 292 I HA 0.092 4.265 4.170 0.005 0.000 0.284 292 I C 0.918 176.932 176.117 -0.172 0.000 1.114 292 I CA -0.168 61.053 61.300 -0.132 0.000 1.418 292 I CB 0.351 38.317 38.000 -0.057 0.000 1.394 292 I HN 0.691 nan 8.210 nan 0.000 0.552 293 D N 6.352 126.635 120.400 -0.195 0.000 2.500 293 D HA 0.281 4.924 4.640 0.005 0.000 0.219 293 D C 0.937 177.109 176.300 -0.214 0.000 1.137 293 D CA -0.217 53.704 54.000 -0.131 0.000 0.946 293 D CB 1.167 41.896 40.800 -0.118 0.000 1.022 293 D HN 0.663 nan 8.370 nan 0.000 0.518 294 A N 4.221 126.828 122.820 -0.356 0.000 1.978 294 A HA -0.166 4.157 4.320 0.005 0.000 0.220 294 A C 2.246 179.756 177.584 -0.123 0.000 1.170 294 A CA 0.858 52.722 52.037 -0.288 0.000 0.636 294 A CB -0.330 18.397 19.000 -0.454 0.000 0.810 294 A HN 0.704 nan 8.150 nan 0.000 0.448 295 L N -0.410 120.753 121.223 -0.099 0.000 2.187 295 L HA -0.156 4.188 4.340 0.005 0.000 0.213 295 L C 2.418 179.258 176.870 -0.049 0.000 1.100 295 L CA 1.410 56.222 54.840 -0.047 0.000 0.765 295 L CB -0.356 41.692 42.059 -0.019 0.000 0.904 295 L HN 0.322 nan 8.230 nan 0.000 0.437 296 S N -1.619 114.035 115.700 -0.076 0.000 2.501 296 S HA -0.007 4.466 4.470 0.005 0.000 0.220 296 S C 0.916 175.466 174.600 -0.084 0.000 0.997 296 S CA 0.077 58.226 58.200 -0.086 0.000 0.919 296 S CB -0.061 63.062 63.200 -0.129 0.000 0.778 296 S HN 0.364 nan 8.310 nan 0.000 0.523 297 T N 3.835 118.341 114.554 -0.080 0.000 2.908 297 T HA 0.218 4.572 4.350 0.005 0.000 0.301 297 T C -0.113 174.560 174.700 -0.045 0.000 1.019 297 T CA 0.835 62.897 62.100 -0.063 0.000 1.152 297 T CB 0.050 68.897 68.868 -0.036 0.000 0.966 297 T HN 0.214 nan 8.240 nan 0.000 0.540 298 M N 2.296 121.868 119.600 -0.046 0.000 2.575 298 M HA 0.632 5.115 4.480 0.005 0.000 0.284 298 M C -1.295 174.980 176.300 -0.043 0.000 1.253 298 M CA -1.082 54.194 55.300 -0.039 0.000 0.861 298 M CB 2.655 35.233 32.600 -0.036 0.000 1.733 298 M HN 0.236 nan 8.290 nan 0.000 0.462 299 V N 1.931 121.819 119.914 -0.043 0.000 2.841 299 V HA 0.606 4.729 4.120 0.005 0.000 0.310 299 V C -1.268 174.802 176.094 -0.040 0.000 1.090 299 V CA -0.663 61.607 62.300 -0.051 0.000 0.930 299 V CB 2.815 34.596 31.823 -0.069 0.000 1.014 299 V HN 0.788 nan 8.190 nan 0.000 0.425 300 I N 2.175 122.723 120.570 -0.037 0.000 2.466 300 I HA 0.464 4.638 4.170 0.005 0.000 0.289 300 I C -0.078 176.021 176.117 -0.029 0.000 1.026 300 I CA -0.109 61.174 61.300 -0.029 0.000 1.078 300 I CB 1.616 39.602 38.000 -0.022 0.000 1.249 300 I HN 0.806 nan 8.210 nan 0.000 0.429 301 D N 5.127 125.512 120.400 -0.025 0.000 2.983 301 D HA -0.201 4.442 4.640 0.005 0.000 0.225 301 D C 1.128 177.409 176.300 -0.031 0.000 1.174 301 D CA 1.518 55.504 54.000 -0.023 0.000 0.831 301 D CB -0.898 39.891 40.800 -0.018 0.000 1.104 301 D HN 1.153 nan 8.370 nan 0.000 0.421 302 G N -0.171 108.604 108.800 -0.042 0.000 2.205 302 G HA2 -0.430 3.533 3.960 0.005 0.000 0.269 302 G HA3 -0.430 3.533 3.960 0.005 0.000 0.269 302 G C 1.074 175.931 174.900 -0.071 0.000 0.977 302 G CA 1.295 46.360 45.100 -0.058 0.000 0.652 302 G HN 0.518 nan 8.290 nan 0.000 0.539 303 K N -1.437 118.930 120.400 -0.055 0.000 2.464 303 K HA 0.377 4.700 4.320 0.005 0.000 0.206 303 K C 0.937 177.511 176.600 -0.043 0.000 1.186 303 K CA -0.043 56.214 56.287 -0.050 0.000 0.990 303 K CB 0.581 33.064 32.500 -0.029 0.000 1.003 303 K HN 0.440 nan 8.250 nan 0.000 0.562 304 M N 2.016 121.594 119.600 -0.038 0.000 2.268 304 M HA 0.312 4.795 4.480 0.005 0.000 0.344 304 M C -1.371 174.907 176.300 -0.036 0.000 1.106 304 M CA -0.530 54.754 55.300 -0.026 0.000 1.010 304 M CB 1.771 34.361 32.600 -0.017 0.000 1.649 304 M HN -0.176 nan 8.290 nan 0.000 0.443 305 V N 4.848 124.746 119.914 -0.027 0.000 2.914 305 V HA 0.649 4.772 4.120 0.005 0.000 0.314 305 V C -1.572 174.516 176.094 -0.009 0.000 1.084 305 V CA -0.672 61.609 62.300 -0.031 0.000 0.963 305 V CB 2.405 34.202 31.823 -0.044 0.000 1.025 305 V HN 0.947 nan 8.190 nan 0.000 0.432 306 K N 4.052 124.440 120.400 -0.021 0.000 2.463 306 K HA 0.739 5.063 4.320 0.005 0.000 0.255 306 K C -2.110 174.461 176.600 -0.048 0.000 0.942 306 K CA -0.503 55.770 56.287 -0.023 0.000 0.814 306 K CB 1.940 34.418 32.500 -0.037 0.000 1.122 306 K HN 0.552 nan 8.250 nan 0.000 0.425 307 V N 4.505 124.389 119.914 -0.051 0.000 2.483 307 V HA 0.373 4.496 4.120 0.005 0.000 0.297 307 V C -0.561 175.380 176.094 -0.255 0.000 1.027 307 V CA -0.944 61.255 62.300 -0.169 0.000 0.855 307 V CB 1.754 33.457 31.823 -0.201 0.000 0.995 307 V HN 0.504 nan 8.190 nan 0.000 0.424 308 V N 3.344 123.070 119.914 -0.314 0.000 2.483 308 V HA 0.729 4.852 4.120 0.005 0.000 0.295 308 V C 0.085 175.901 176.094 -0.463 0.000 1.035 308 V CA -0.214 61.880 62.300 -0.345 0.000 0.896 308 V CB 1.849 33.469 31.823 -0.339 0.000 0.986 308 V HN 0.865 nan 8.190 nan 0.000 0.447 309 S N 3.090 118.539 115.700 -0.419 0.000 2.547 309 S HA 0.657 5.130 4.470 0.005 0.000 0.281 309 S C -1.383 173.105 174.600 -0.186 0.000 1.118 309 S CA -0.606 57.397 58.200 -0.328 0.000 0.947 309 S CB 0.907 63.922 63.200 -0.308 0.000 1.053 309 S HN 0.561 nan 8.310 nan 0.000 0.482 310 W N 3.250 124.447 121.300 -0.171 0.000 2.332 310 W HA 0.637 5.300 4.660 0.005 0.000 0.351 310 W C -0.610 175.944 176.519 0.058 0.000 1.195 310 W CA -0.232 56.971 57.345 -0.237 0.000 1.334 310 W CB 0.813 29.732 29.460 -0.902 0.000 1.206 310 W HN 0.670 nan 8.180 nan 0.000 0.637 311 Y N -0.520 119.863 120.300 0.139 0.000 2.294 311 Y HA 0.185 4.737 4.550 0.003 0.000 0.316 311 Y C -1.274 174.683 175.900 0.094 0.000 1.265 311 Y CA -1.947 56.216 58.100 0.105 0.000 1.149 311 Y CB -0.005 38.519 38.460 0.107 0.000 1.293 311 Y HN 0.320 nan 8.280 nan 0.000 0.416 312 D N 4.476 124.969 120.400 0.155 0.000 2.359 312 D HA 0.034 4.677 4.640 0.005 0.000 0.250 312 D C 0.868 177.242 176.300 0.124 0.000 1.264 312 D CA 0.282 54.328 54.000 0.076 0.000 0.911 312 D CB 0.624 41.501 40.800 0.128 0.000 1.056 312 D HN 0.811 nan 8.370 nan 0.000 0.499 313 N N 3.380 122.074 118.700 -0.011 0.000 2.348 313 N HA -0.205 4.538 4.740 0.005 0.000 0.185 313 N C 0.691 176.297 175.510 0.159 0.000 1.019 313 N CA 1.080 54.189 53.050 0.098 0.000 0.880 313 N CB 0.125 38.556 38.487 -0.092 0.000 0.965 313 N HN 0.581 nan 8.380 nan 0.000 0.437 314 E N 0.101 120.388 120.200 0.146 0.000 2.110 314 E HA 0.041 4.394 4.350 0.005 0.000 0.193 314 E C 1.684 178.379 176.600 0.158 0.000 0.950 314 E CA 0.874 57.368 56.400 0.157 0.000 0.840 314 E CB -0.026 29.782 29.700 0.180 0.000 0.809 314 E HN 0.268 nan 8.360 nan 0.000 0.465 315 T N 0.789 115.409 114.554 0.109 0.000 2.668 315 T HA -0.105 4.248 4.350 0.005 0.000 0.262 315 T C 1.950 176.792 174.700 0.235 0.000 1.045 315 T CA 1.291 63.459 62.100 0.114 0.000 1.152 315 T CB -0.739 68.144 68.868 0.024 0.000 0.864 315 T HN 0.319 nan 8.240 nan 0.000 0.419 316 G N 0.146 109.065 108.800 0.199 0.000 2.514 316 G HA2 -0.286 3.677 3.960 0.005 0.000 0.217 316 G HA3 -0.286 3.677 3.960 0.005 0.000 0.217 316 G C 1.400 176.421 174.900 0.202 0.000 1.198 316 G CA 1.010 46.222 45.100 0.187 0.000 0.780 316 G HN 0.520 nan 8.290 nan 0.000 0.565 317 Y N 1.722 122.103 120.300 0.135 0.000 2.165 317 Y HA -0.165 4.388 4.550 0.005 0.000 0.286 317 Y C 3.191 179.137 175.900 0.077 0.000 1.155 317 Y CA 1.955 60.119 58.100 0.105 0.000 1.164 317 Y CB -0.140 38.389 38.460 0.116 0.000 0.978 317 Y HN 0.230 nan 8.280 nan 0.000 0.513 318 S N -1.039 114.792 115.700 0.218 0.000 2.399 318 S HA -0.182 4.291 4.470 0.005 0.000 0.231 318 S C 1.669 176.230 174.600 -0.064 0.000 1.022 318 S CA 1.099 59.344 58.200 0.075 0.000 0.983 318 S CB -0.407 62.816 63.200 0.039 0.000 0.803 318 S HN 0.610 nan 8.310 nan 0.000 0.480 319 H N 0.451 119.503 119.070 -0.029 0.000 2.470 319 H HA 0.159 4.718 4.556 0.005 0.000 0.289 319 H C 2.064 177.339 175.328 -0.088 0.000 1.033 319 H CA 0.628 56.647 56.048 -0.049 0.000 1.331 319 H CB 0.232 29.976 29.762 -0.030 0.000 1.414 319 H HN 0.166 nan 8.280 nan 0.000 0.545 320 R N 0.551 121.024 120.500 -0.045 0.000 2.066 320 R HA -0.064 4.279 4.340 0.005 0.000 0.232 320 R C 2.491 178.674 176.300 -0.196 0.000 1.131 320 R CA 0.490 56.499 56.100 -0.152 0.000 0.955 320 R CB -1.013 29.127 30.300 -0.267 0.000 0.851 320 R HN 0.121 nan 8.270 nan 0.000 0.432 321 V N 1.179 120.940 119.914 -0.254 0.000 2.317 321 V HA -0.236 3.887 4.120 0.005 0.000 0.251 321 V C 2.532 178.555 176.094 -0.118 0.000 1.065 321 V CA 1.878 64.071 62.300 -0.178 0.000 1.049 321 V CB -0.522 31.242 31.823 -0.100 0.000 0.651 321 V HN 0.046 nan 8.190 nan 0.000 0.450 322 V N -0.227 119.620 119.914 -0.112 0.000 2.548 322 V HA -0.183 3.941 4.120 0.005 0.000 0.249 322 V C 2.142 178.195 176.094 -0.068 0.000 1.055 322 V CA 1.870 64.111 62.300 -0.099 0.000 1.065 322 V CB -0.651 31.091 31.823 -0.135 0.000 0.681 322 V HN 0.532 nan 8.190 nan 0.000 0.462 323 D N -0.067 120.297 120.400 -0.060 0.000 2.149 323 D HA -0.094 4.550 4.640 0.005 0.000 0.201 323 D C 1.909 178.187 176.300 -0.037 0.000 0.972 323 D CA 0.821 54.799 54.000 -0.037 0.000 0.835 323 D CB -0.161 40.613 40.800 -0.043 0.000 0.966 323 D HN 0.304 nan 8.370 nan 0.000 0.476 324 L N 0.938 122.113 121.223 -0.080 0.000 2.056 324 L HA -0.010 4.333 4.340 0.005 0.000 0.207 324 L C 2.112 178.949 176.870 -0.056 0.000 1.078 324 L CA 1.481 56.270 54.840 -0.084 0.000 0.749 324 L CB -0.922 41.058 42.059 -0.131 0.000 0.901 324 L HN -0.032 nan 8.230 nan 0.000 0.433 325 A N -0.455 122.324 122.820 -0.068 0.000 1.892 325 A HA -0.220 4.103 4.320 0.005 0.000 0.218 325 A C 2.438 179.994 177.584 -0.046 0.000 1.188 325 A CA 2.278 54.274 52.037 -0.068 0.000 0.631 325 A CB -1.242 17.713 19.000 -0.075 0.000 0.822 325 A HN 0.551 nan 8.150 nan 0.000 0.447 326 A N -1.993 120.814 122.820 -0.023 0.000 1.930 326 A HA 0.002 4.325 4.320 0.005 0.000 0.217 326 A C 2.113 179.710 177.584 0.021 0.000 1.175 326 A CA 1.583 53.616 52.037 -0.006 0.000 0.627 326 A CB -0.721 18.280 19.000 0.001 0.000 0.815 326 A HN 0.710 nan 8.150 nan 0.000 0.443 327 Y N 0.445 120.692 120.300 -0.088 0.000 2.060 327 Y HA -0.209 4.344 4.550 0.005 0.000 0.276 327 Y C 2.076 177.917 175.900 -0.099 0.000 1.127 327 Y CA 1.763 59.814 58.100 -0.083 0.000 1.104 327 Y CB -0.530 37.865 38.460 -0.108 0.000 0.983 327 Y HN 0.240 nan 8.280 nan 0.000 0.483 328 I N 0.295 120.791 120.570 -0.124 0.000 2.103 328 I HA -0.514 3.659 4.170 0.005 0.000 0.241 328 I C 2.658 178.723 176.117 -0.087 0.000 1.036 328 I CA 1.846 62.984 61.300 -0.269 0.000 1.300 328 I CB -0.993 36.846 38.000 -0.268 0.000 1.010 328 I HN 0.479 nan 8.210 nan 0.000 0.406 329 A N 0.707 123.489 122.820 -0.065 0.000 1.869 329 A HA -0.334 3.989 4.320 0.005 0.000 0.218 329 A C 2.437 179.993 177.584 -0.047 0.000 1.203 329 A CA 3.086 55.099 52.037 -0.039 0.000 0.638 329 A CB -1.250 17.726 19.000 -0.040 0.000 0.831 329 A HN 0.620 nan 8.150 nan 0.000 0.450 330 S N -0.493 115.160 115.700 -0.078 0.000 2.420 330 S HA -0.166 4.307 4.470 0.005 0.000 0.237 330 S C 1.442 175.987 174.600 -0.092 0.000 1.023 330 S CA 1.526 59.675 58.200 -0.084 0.000 0.991 330 S CB -0.323 62.820 63.200 -0.095 0.000 0.792 330 S HN 0.477 nan 8.310 nan 0.000 0.488 331 K N 1.868 122.204 120.400 -0.107 0.000 2.505 331 K HA 0.241 4.564 4.320 0.005 0.000 0.192 331 K C 1.076 177.673 176.600 -0.006 0.000 1.025 331 K CA 0.567 56.819 56.287 -0.059 0.000 1.086 331 K CB -0.899 31.604 32.500 0.004 0.000 0.840 331 K HN 0.643 nan 8.250 nan 0.000 0.514 332 G N 1.810 110.607 108.800 -0.004 0.000 3.138 332 G HA2 -0.209 3.754 3.960 0.005 0.000 0.685 332 G HA3 -0.209 3.754 3.960 0.005 0.000 0.685 332 G C -0.581 174.339 174.900 0.033 0.000 0.995 332 G CA -0.713 44.391 45.100 0.007 0.000 0.849 332 G HN 0.023 nan 8.290 nan 0.000 0.537 333 L N 0.000 121.241 121.223 0.030 0.000 2.949 333 L HA 0.000 4.343 4.340 0.005 0.000 0.249 333 L CA 0.000 54.867 54.840 0.045 0.000 0.813 333 L CB 0.000 42.081 42.059 0.037 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502