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 3cmc_1_Q 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 0.000 177.565 177.584 -0.032 0.000 1.274 0 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 0 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 1 V N 1.604 121.494 119.914 -0.040 0.000 2.583 1 V HA 0.401 4.520 4.120 -0.001 0.000 0.287 1 V C 0.170 176.236 176.094 -0.048 0.000 1.051 1 V CA -0.211 62.064 62.300 -0.042 0.000 1.010 1 V CB 0.902 32.695 31.823 -0.050 0.000 0.988 1 V HN 0.743 nan 8.190 nan 0.000 0.478 2 K N 5.241 125.617 120.400 -0.041 0.000 2.339 2 K HA 0.492 4.812 4.320 -0.001 0.000 0.286 2 K C -0.871 175.684 176.600 -0.075 0.000 1.050 2 K CA -0.295 55.969 56.287 -0.039 0.000 0.956 2 K CB 1.480 33.972 32.500 -0.013 0.000 0.990 2 K HN 0.552 nan 8.250 nan 0.000 0.475 3 V N 1.592 121.456 119.914 -0.082 0.000 2.715 3 V HA 0.563 4.683 4.120 -0.001 0.000 0.310 3 V C 0.286 176.285 176.094 -0.158 0.000 1.054 3 V CA -0.869 61.347 62.300 -0.140 0.000 0.928 3 V CB 2.077 33.834 31.823 -0.110 0.000 1.007 3 V HN 0.937 nan 8.190 nan 0.000 0.437 4 G N 2.999 111.581 108.800 -0.362 0.000 2.513 4 G HA2 0.755 4.715 3.960 -0.001 0.000 0.317 4 G HA3 0.755 4.715 3.960 -0.001 0.000 0.317 4 G C -1.210 173.473 174.900 -0.362 0.000 1.277 4 G CA -0.547 44.278 45.100 -0.458 0.000 0.955 4 G HN 0.583 nan 8.290 nan 0.000 0.484 5 I N 1.722 122.272 120.570 -0.033 0.000 2.355 5 I HA 0.205 4.375 4.170 -0.001 0.000 0.288 5 I C -0.562 175.684 176.117 0.214 0.000 0.999 5 I CA -0.837 60.514 61.300 0.086 0.000 1.163 5 I CB 1.984 40.135 38.000 0.250 0.000 1.316 5 I HN 0.303 nan 8.210 nan 0.000 0.454 6 N N 4.989 123.805 118.700 0.194 0.000 2.485 6 N HA 0.562 5.301 4.740 -0.001 0.000 0.243 6 N C -0.218 175.470 175.510 0.297 0.000 0.987 6 N CA 0.125 53.377 53.050 0.337 0.000 0.940 6 N CB 1.101 39.843 38.487 0.426 0.000 1.122 6 N HN 0.835 nan 8.380 nan 0.000 0.509 7 G N 3.038 112.013 108.800 0.291 0.000 2.721 7 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.462 7 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.462 7 G C -0.789 174.281 174.900 0.283 0.000 1.062 7 G CA -0.811 44.434 45.100 0.243 0.000 1.233 7 G HN 0.475 nan 8.290 nan 0.000 0.545 8 F N 3.476 123.481 119.950 0.091 0.000 2.660 8 F HA 0.552 5.079 4.527 -0.001 0.000 0.342 8 F C 1.060 176.895 175.800 0.057 0.000 1.195 8 F CA -0.146 57.893 58.000 0.065 0.000 1.300 8 F CB -0.073 38.946 39.000 0.032 0.000 1.616 8 F HN 0.569 nan 8.300 nan 0.000 0.592 9 G N 1.444 110.253 108.800 0.014 0.000 3.019 9 G HA2 0.168 4.128 3.960 -0.001 0.000 0.152 9 G HA3 0.168 4.128 3.960 -0.001 0.000 0.152 9 G C 1.014 175.875 174.900 -0.066 0.000 1.320 9 G CA -0.385 44.701 45.100 -0.023 0.000 1.013 9 G HN 0.104 nan 8.290 nan 0.000 0.593 10 R N -0.503 119.998 120.500 0.002 0.000 2.083 10 R HA -0.012 4.328 4.340 -0.001 0.000 0.237 10 R C 2.338 178.658 176.300 0.034 0.000 1.137 10 R CA 0.839 56.954 56.100 0.025 0.000 0.951 10 R CB -0.885 29.452 30.300 0.062 0.000 0.851 10 R HN 0.363 nan 8.270 nan 0.000 0.434 11 I N -0.163 120.441 120.570 0.058 0.000 2.333 11 I HA -0.035 4.134 4.170 -0.001 0.000 0.246 11 I C 2.402 178.564 176.117 0.075 0.000 1.106 11 I CA 1.256 62.615 61.300 0.099 0.000 1.411 11 I CB -1.766 36.321 38.000 0.145 0.000 1.082 11 I HN 0.182 nan 8.210 nan 0.000 0.420 12 G N 1.215 110.052 108.800 0.061 0.000 2.446 12 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 12 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 12 G C 1.871 176.750 174.900 -0.034 0.000 1.168 12 G CA 0.448 45.609 45.100 0.101 0.000 0.771 12 G HN 0.314 nan 8.290 nan 0.000 0.551 13 R N -0.130 120.150 120.500 -0.367 0.000 2.115 13 R HA -0.016 4.324 4.340 -0.001 0.000 0.230 13 R C 2.379 178.625 176.300 -0.090 0.000 1.111 13 R CA 1.188 56.980 56.100 -0.514 0.000 0.976 13 R CB -0.449 29.456 30.300 -0.658 0.000 0.870 13 R HN 0.452 nan 8.270 nan 0.000 0.445 14 N N 0.195 118.867 118.700 -0.047 0.000 2.142 14 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 14 N C 1.725 177.226 175.510 -0.014 0.000 1.023 14 N CA 0.702 53.739 53.050 -0.022 0.000 0.852 14 N CB 0.192 38.676 38.487 -0.005 0.000 0.998 14 N HN -0.083 nan 8.380 nan 0.000 0.424 15 V N 0.526 120.452 119.914 0.020 0.000 2.287 15 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 15 V C 1.855 177.959 176.094 0.017 0.000 1.053 15 V CA 1.780 64.075 62.300 -0.008 0.000 1.027 15 V CB -0.781 31.071 31.823 0.048 0.000 0.646 15 V HN 0.367 nan 8.190 nan 0.000 0.447 16 F N 0.954 120.913 119.950 0.015 0.000 2.095 16 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 16 F C 2.621 178.423 175.800 0.003 0.000 1.104 16 F CA 1.941 59.988 58.000 0.078 0.000 1.232 16 F CB -0.234 38.928 39.000 0.271 0.000 0.987 16 F HN -0.034 nan 8.300 nan 0.000 0.475 17 R N -0.071 120.504 120.500 0.124 0.000 2.096 17 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 17 R C 2.441 178.664 176.300 -0.129 0.000 1.127 17 R CA 1.104 57.215 56.100 0.019 0.000 0.968 17 R CB -0.790 29.545 30.300 0.058 0.000 0.861 17 R HN 0.407 nan 8.270 nan 0.000 0.440 18 A N 1.177 123.856 122.820 -0.235 0.000 1.902 18 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 18 A C 2.343 179.742 177.584 -0.308 0.000 1.181 18 A CA 1.623 53.384 52.037 -0.461 0.000 0.623 18 A CB -0.548 17.868 19.000 -0.973 0.000 0.818 18 A HN 0.390 nan 8.150 nan 0.000 0.443 19 A N -0.274 122.374 122.820 -0.286 0.000 1.972 19 A HA -0.022 4.298 4.320 -0.001 0.000 0.219 19 A C 2.081 179.505 177.584 -0.268 0.000 1.169 19 A CA 1.344 53.223 52.037 -0.264 0.000 0.635 19 A CB -0.591 18.244 19.000 -0.276 0.000 0.810 19 A HN 0.483 nan 8.150 nan 0.000 0.446 20 L N -0.957 120.074 121.223 -0.320 0.000 2.187 20 L HA -0.159 4.180 4.340 -0.001 0.000 0.213 20 L C 1.423 178.210 176.870 -0.137 0.000 1.100 20 L CA 1.349 56.040 54.840 -0.248 0.000 0.765 20 L CB -0.245 41.689 42.059 -0.209 0.000 0.904 20 L HN 0.334 nan 8.230 nan 0.000 0.437 21 K N -0.384 119.948 120.400 -0.113 0.000 2.576 21 K HA 0.150 4.469 4.320 -0.001 0.000 0.209 21 K C -0.071 176.493 176.600 -0.059 0.000 1.049 21 K CA -0.130 56.119 56.287 -0.062 0.000 1.140 21 K CB 0.104 32.590 32.500 -0.024 0.000 0.871 21 K HN 0.101 nan 8.250 nan 0.000 0.479 22 N N 1.767 120.416 118.700 -0.086 0.000 2.354 22 N HA 0.174 4.914 4.740 -0.001 0.000 0.287 22 N C -2.198 173.272 175.510 -0.067 0.000 1.016 22 N CA -1.642 51.366 53.050 -0.071 0.000 0.871 22 N CB 2.050 40.484 38.487 -0.088 0.000 1.299 22 N HN -0.135 nan 8.380 nan 0.000 0.482 23 P HA 0.120 nan 4.420 nan 0.000 0.235 23 P C 0.053 177.328 177.300 -0.042 0.000 1.177 23 P CA 0.590 63.665 63.100 -0.041 0.000 0.785 23 P CB 0.726 32.409 31.700 -0.029 0.000 0.885 24 D N 0.451 120.825 120.400 -0.044 0.000 2.323 24 D HA 0.078 4.717 4.640 -0.001 0.000 0.209 24 D C 1.262 177.531 176.300 -0.052 0.000 0.973 24 D CA 0.499 54.473 54.000 -0.042 0.000 0.874 24 D CB 0.593 41.371 40.800 -0.036 0.000 0.930 24 D HN 0.372 nan 8.370 nan 0.000 0.521 25 I N -1.854 118.676 120.570 -0.066 0.000 2.689 25 I HA 0.515 4.685 4.170 -0.001 0.000 0.299 25 I C -1.178 174.887 176.117 -0.085 0.000 1.059 25 I CA -0.923 60.332 61.300 -0.075 0.000 1.055 25 I CB 3.152 41.101 38.000 -0.086 0.000 1.243 25 I HN -0.357 nan 8.210 nan 0.000 0.425 26 E N 5.057 125.212 120.200 -0.075 0.000 2.244 26 E HA 0.439 4.788 4.350 -0.001 0.000 0.260 26 E C -1.773 174.794 176.600 -0.055 0.000 0.884 26 E CA -0.755 55.602 56.400 -0.072 0.000 0.777 26 E CB 2.265 31.938 29.700 -0.044 0.000 1.197 26 E HN 0.641 nan 8.360 nan 0.000 0.416 27 V N 5.569 125.444 119.914 -0.064 0.000 2.455 27 V HA 0.054 4.173 4.120 -0.001 0.000 0.273 27 V C 1.129 177.272 176.094 0.081 0.000 1.045 27 V CA 0.053 62.365 62.300 0.020 0.000 0.976 27 V CB 0.975 32.857 31.823 0.099 0.000 0.993 27 V HN 0.714 nan 8.190 nan 0.000 0.475 28 V N 1.929 121.888 119.914 0.075 0.000 3.645 28 V HA 0.784 4.904 4.120 -0.001 0.000 0.275 28 V C 0.532 176.692 176.094 0.110 0.000 1.356 28 V CA 0.624 62.977 62.300 0.087 0.000 1.051 28 V CB 0.155 32.017 31.823 0.065 0.000 0.828 28 V HN 0.899 nan 8.190 nan 0.000 0.441 29 A N 0.410 123.313 122.820 0.139 0.000 2.589 29 A HA 0.828 5.148 4.320 -0.001 0.000 0.296 29 A C -0.951 176.725 177.584 0.154 0.000 1.062 29 A CA 0.038 52.171 52.037 0.160 0.000 0.686 29 A CB 1.980 21.165 19.000 0.308 0.000 1.282 29 A HN 1.444 nan 8.150 nan 0.000 0.404 30 V N -0.546 119.383 119.914 0.025 0.000 2.962 30 V HA 0.934 5.053 4.120 -0.001 0.000 0.313 30 V C -0.865 175.243 176.094 0.024 0.000 1.099 30 V CA -0.880 61.389 62.300 -0.052 0.000 0.971 30 V CB 1.941 33.386 31.823 -0.629 0.000 1.028 30 V HN 1.083 nan 8.190 nan 0.000 0.430 31 N N 1.745 120.530 118.700 0.142 0.000 2.238 31 N HA 0.647 5.387 4.740 -0.001 0.000 0.302 31 N C -1.098 174.504 175.510 0.153 0.000 1.072 31 N CA -0.334 52.791 53.050 0.125 0.000 0.792 31 N CB 2.485 41.080 38.487 0.180 0.000 1.425 31 N HN 1.089 nan 8.380 nan 0.000 0.478 32 D N 1.542 122.009 120.400 0.113 0.000 3.455 32 D HA 0.334 4.974 4.640 -0.001 0.000 0.320 32 D C -0.728 175.631 176.300 0.098 0.000 1.401 32 D CA -0.253 53.829 54.000 0.136 0.000 0.982 32 D CB 0.733 41.630 40.800 0.162 0.000 1.397 32 D HN 0.426 nan 8.370 nan 0.000 0.607 33 L N 1.006 122.282 121.223 0.089 0.000 3.218 33 L HA 0.292 4.632 4.340 -0.001 0.000 0.279 33 L C 0.369 177.271 176.870 0.053 0.000 1.287 33 L CA 0.063 54.942 54.840 0.066 0.000 1.024 33 L CB 1.221 43.318 42.059 0.063 0.000 1.409 33 L HN 0.183 nan 8.230 nan 0.000 0.580 37 A N 0.557 123.383 122.820 0.010 0.000 1.908 37 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 37 A C 1.682 179.286 177.584 0.034 0.000 1.181 37 A CA 1.963 54.003 52.037 0.006 0.000 0.627 37 A CB -0.946 18.050 19.000 -0.007 0.000 0.818 37 A HN 0.564 nan 8.150 nan 0.000 0.445 38 N N -0.216 118.507 118.700 0.038 0.000 2.069 38 N HA -0.119 4.620 4.740 -0.001 0.000 0.191 38 N C 1.770 177.336 175.510 0.093 0.000 1.031 38 N CA 2.071 55.155 53.050 0.056 0.000 0.852 38 N CB -0.829 37.679 38.487 0.036 0.000 1.018 38 N HN 0.528 nan 8.380 nan 0.000 0.423 39 T N 1.727 116.331 114.554 0.083 0.000 2.777 39 T HA 0.032 4.382 4.350 -0.001 0.000 0.266 39 T C 2.109 176.905 174.700 0.159 0.000 1.040 39 T CA 0.570 62.739 62.100 0.116 0.000 1.141 39 T CB -0.205 68.713 68.868 0.083 0.000 0.868 39 T HN 0.137 nan 8.240 nan 0.000 0.444 40 L N 0.778 122.083 121.223 0.137 0.000 2.083 40 L HA -0.071 4.269 4.340 -0.001 0.000 0.209 40 L C 3.087 180.062 176.870 0.175 0.000 1.083 40 L CA 1.178 56.132 54.840 0.190 0.000 0.752 40 L CB -0.751 41.402 42.059 0.156 0.000 0.899 40 L HN 0.255 nan 8.230 nan 0.000 0.433 41 A N -0.417 122.475 122.820 0.119 0.000 1.902 41 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 41 A C 2.111 179.766 177.584 0.118 0.000 1.181 41 A CA 2.028 54.120 52.037 0.093 0.000 0.623 41 A CB -0.821 18.224 19.000 0.074 0.000 0.818 41 A HN 0.510 nan 8.150 nan 0.000 0.443 42 H N -0.225 118.900 119.070 0.092 0.000 2.357 42 H HA 0.037 4.592 4.556 -0.001 0.000 0.301 42 H C 1.733 177.155 175.328 0.155 0.000 1.082 42 H CA 1.849 57.988 56.048 0.151 0.000 1.342 42 H CB -0.229 29.620 29.762 0.147 0.000 1.389 42 H HN 0.360 nan 8.280 nan 0.000 0.511 43 L N -0.546 120.752 121.223 0.125 0.000 2.093 43 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 43 L C 2.311 179.160 176.870 -0.035 0.000 1.085 43 L CA 0.764 55.631 54.840 0.044 0.000 0.755 43 L CB -0.316 41.791 42.059 0.081 0.000 0.904 43 L HN 0.305 nan 8.230 nan 0.000 0.435 44 L N 0.054 121.264 121.223 -0.022 0.000 2.109 44 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 44 L C 2.474 179.277 176.870 -0.112 0.000 1.086 44 L CA 1.709 56.510 54.840 -0.065 0.000 0.760 44 L CB -0.464 41.597 42.059 0.002 0.000 0.910 44 L HN 0.098 nan 8.230 nan 0.000 0.437 45 K N -1.537 118.745 120.400 -0.197 0.000 2.062 45 K HA -0.111 4.208 4.320 -0.001 0.000 0.205 45 K C -0.441 175.795 176.600 -0.607 0.000 1.051 45 K CA 0.965 56.987 56.287 -0.441 0.000 0.941 45 K CB 0.008 32.109 32.500 -0.664 0.000 0.719 45 K HN 0.255 nan 8.250 nan 0.000 0.440 46 Y N 0.707 120.901 120.300 -0.176 0.000 2.326 46 Y HA 0.280 4.830 4.550 -0.000 0.000 0.331 46 Y C -0.837 175.000 175.900 -0.106 0.000 0.962 46 Y CA -1.370 56.638 58.100 -0.152 0.000 1.167 46 Y CB 1.458 39.772 38.460 -0.244 0.000 1.148 46 Y HN -0.056 nan 8.280 nan 0.000 0.463 47 D N 1.386 121.830 120.400 0.072 0.000 2.391 47 D HA 0.208 4.847 4.640 -0.001 0.000 0.245 47 D C 0.219 176.542 176.300 0.038 0.000 1.069 47 D CA -0.121 53.911 54.000 0.053 0.000 0.831 47 D CB 2.021 42.864 40.800 0.072 0.000 1.204 47 D HN 0.538 nan 8.370 nan 0.000 0.503 48 S N 1.798 117.510 115.700 0.020 0.000 2.419 48 S HA -0.081 4.389 4.470 -0.001 0.000 0.233 48 S C 1.779 176.341 174.600 -0.062 0.000 1.016 48 S CA 0.525 58.724 58.200 -0.002 0.000 0.974 48 S CB 0.370 63.578 63.200 0.013 0.000 0.786 48 S HN 0.456 nan 8.310 nan 0.000 0.492 49 V N 0.270 120.102 119.914 -0.137 0.000 2.581 49 V HA 0.059 4.179 4.120 -0.001 0.000 0.240 49 V C 1.504 177.333 176.094 -0.441 0.000 1.054 49 V CA 0.820 62.916 62.300 -0.341 0.000 1.076 49 V CB -0.357 31.147 31.823 -0.531 0.000 0.748 49 V HN 0.481 nan 8.190 nan 0.000 0.474 50 H N 0.232 119.301 119.070 -0.002 0.000 2.551 50 H HA 0.429 4.984 4.556 -0.000 0.000 0.271 50 H C 1.320 176.649 175.328 0.001 0.000 0.984 50 H CA 0.837 56.884 56.048 -0.002 0.000 1.164 50 H CB 0.306 30.071 29.762 0.005 0.000 1.437 50 H HN 0.482 nan 8.280 nan 0.000 0.550 51 G N 1.649 110.487 108.800 0.063 0.000 2.642 51 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.231 51 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.231 51 G C -0.210 174.720 174.900 0.051 0.000 1.338 51 G CA -0.289 44.844 45.100 0.055 0.000 0.883 51 G HN 0.441 nan 8.290 nan 0.000 0.570 52 R N -0.570 119.951 120.500 0.035 0.000 2.537 52 R HA 0.496 4.836 4.340 -0.001 0.000 0.280 52 R C 0.545 176.818 176.300 -0.045 0.000 1.058 52 R CA -0.384 55.695 56.100 -0.035 0.000 1.057 52 R CB 0.400 30.691 30.300 -0.015 0.000 0.973 52 R HN 1.095 nan 8.270 nan 0.000 0.438 53 L N 3.350 124.515 121.223 -0.097 0.000 2.499 53 L HA 0.096 4.436 4.340 -0.001 0.000 0.273 53 L C -0.235 176.619 176.870 -0.028 0.000 1.195 53 L CA 0.641 55.456 54.840 -0.042 0.000 0.882 53 L CB 0.526 42.554 42.059 -0.051 0.000 1.133 53 L HN 0.723 nan 8.230 nan 0.000 0.483 54 D N 4.659 125.061 120.400 0.003 0.000 2.688 54 D HA 0.531 5.170 4.640 -0.001 0.000 0.228 54 D C -0.564 175.743 176.300 0.013 0.000 1.116 54 D CA 0.707 54.710 54.000 0.005 0.000 1.023 54 D CB -0.335 40.472 40.800 0.011 0.000 1.100 54 D HN 0.775 nan 8.370 nan 0.000 0.487 55 A N 1.733 124.558 122.820 0.008 0.000 2.549 55 A HA 0.454 4.774 4.320 -0.001 0.000 0.291 55 A C -1.147 176.444 177.584 0.012 0.000 1.034 55 A CA -0.930 51.121 52.037 0.024 0.000 0.655 55 A CB 0.722 19.759 19.000 0.062 0.000 1.299 55 A HN 0.242 nan 8.150 nan 0.000 0.427 56 E N 0.386 120.599 120.200 0.022 0.000 2.174 56 E HA 0.589 4.938 4.350 -0.001 0.000 0.282 56 E C -1.227 175.389 176.600 0.026 0.000 0.992 56 E CA -0.386 56.023 56.400 0.015 0.000 0.803 56 E CB 1.234 30.945 29.700 0.020 0.000 1.090 56 E HN 0.529 nan 8.360 nan 0.000 0.396 57 V N 3.763 123.683 119.914 0.011 0.000 2.604 57 V HA 0.600 4.719 4.120 -0.001 0.000 0.305 57 V C -0.263 175.843 176.094 0.021 0.000 1.043 57 V CA -0.533 61.778 62.300 0.018 0.000 0.888 57 V CB 1.558 33.378 31.823 -0.005 0.000 0.995 57 V HN 0.838 nan 8.190 nan 0.000 0.429 58 S N 2.783 118.499 115.700 0.027 0.000 2.688 58 S HA 0.838 5.308 4.470 -0.001 0.000 0.275 58 S C -1.334 173.282 174.600 0.026 0.000 1.175 58 S CA -0.788 57.431 58.200 0.031 0.000 0.818 58 S CB 1.979 65.197 63.200 0.030 0.000 1.157 58 S HN 0.457 nan 8.310 nan 0.000 0.482 59 V N 1.986 121.916 119.914 0.027 0.000 2.555 59 V HA 0.672 4.792 4.120 -0.001 0.000 0.302 59 V C -0.910 175.193 176.094 0.016 0.000 1.038 59 V CA -0.593 61.719 62.300 0.019 0.000 0.887 59 V CB 1.518 33.355 31.823 0.024 0.000 0.991 59 V HN 0.938 nan 8.190 nan 0.000 0.434 60 N N 3.157 121.863 118.700 0.010 0.000 2.531 60 N HA 0.599 5.339 4.740 -0.001 0.000 0.268 60 N C 0.335 175.848 175.510 0.005 0.000 1.023 60 N CA 0.936 53.991 53.050 0.009 0.000 0.896 60 N CB 1.538 40.031 38.487 0.010 0.000 1.233 60 N HN 0.997 nan 8.380 nan 0.000 0.512 61 G N 3.770 112.573 108.800 0.005 0.000 2.565 61 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.295 61 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.295 61 G C 0.463 175.362 174.900 -0.001 0.000 1.165 61 G CA 0.520 45.620 45.100 0.001 0.000 0.977 61 G HN 0.666 nan 8.290 nan 0.000 0.546 62 N N 1.801 120.497 118.700 -0.006 0.000 2.270 62 N HA 0.206 4.946 4.740 -0.001 0.000 0.198 62 N C -0.051 175.448 175.510 -0.019 0.000 1.117 62 N CA -0.173 52.871 53.050 -0.011 0.000 0.845 62 N CB 0.172 38.650 38.487 -0.015 0.000 0.980 62 N HN 0.323 nan 8.380 nan 0.000 0.486 63 N N 0.393 119.084 118.700 -0.016 0.000 2.432 63 N HA 0.412 5.151 4.740 -0.001 0.000 0.292 63 N C -0.759 174.737 175.510 -0.024 0.000 1.193 63 N CA -0.479 52.556 53.050 -0.025 0.000 0.878 63 N CB 1.533 40.012 38.487 -0.013 0.000 1.252 63 N HN -0.072 nan 8.380 nan 0.000 0.520 64 L N 0.480 121.677 121.223 -0.043 0.000 2.379 64 L HA 0.550 4.890 4.340 -0.001 0.000 0.269 64 L C -0.385 176.484 176.870 -0.002 0.000 1.084 64 L CA -0.914 53.904 54.840 -0.037 0.000 0.802 64 L CB 1.147 43.147 42.059 -0.098 0.000 1.175 64 L HN 0.057 nan 8.230 nan 0.000 0.448 65 V N 3.002 122.926 119.914 0.016 0.000 2.443 65 V HA 0.375 4.494 4.120 -0.001 0.000 0.293 65 V C -0.326 175.801 176.094 0.056 0.000 1.021 65 V CA -0.551 61.771 62.300 0.037 0.000 0.848 65 V CB 1.976 33.816 31.823 0.029 0.000 0.998 65 V HN 0.410 nan 8.190 nan 0.000 0.424 66 V N 4.872 124.843 119.914 0.094 0.000 2.407 66 V HA 0.495 4.615 4.120 -0.001 0.000 0.291 66 V C 0.246 176.401 176.094 0.103 0.000 1.018 66 V CA -0.753 61.626 62.300 0.131 0.000 0.842 66 V CB 1.483 33.471 31.823 0.276 0.000 0.996 66 V HN 0.961 nan 8.190 nan 0.000 0.426 67 N N 4.080 122.822 118.700 0.070 0.000 2.740 67 N HA -0.208 4.531 4.740 -0.001 0.000 0.248 67 N C 1.237 176.770 175.510 0.038 0.000 1.062 67 N CA 1.640 54.718 53.050 0.046 0.000 0.704 67 N CB -1.113 37.398 38.487 0.039 0.000 0.968 67 N HN 1.526 nan 8.380 nan 0.000 0.547 68 G N -1.475 107.348 108.800 0.039 0.000 2.184 68 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.264 68 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.264 68 G C 0.053 174.974 174.900 0.034 0.000 0.975 68 G CA 0.962 46.081 45.100 0.031 0.000 0.642 68 G HN 0.528 nan 8.290 nan 0.000 0.536 69 K N 0.834 121.262 120.400 0.046 0.000 2.211 69 K HA 0.435 4.755 4.320 -0.001 0.000 0.275 69 K C -0.043 176.592 176.600 0.058 0.000 1.024 69 K CA -0.527 55.789 56.287 0.048 0.000 0.887 69 K CB 1.642 34.174 32.500 0.053 0.000 1.084 69 K HN 0.325 nan 8.250 nan 0.000 0.463 70 E N 3.411 123.637 120.200 0.044 0.000 2.316 70 E HA 0.114 4.463 4.350 -0.001 0.000 0.275 70 E C -0.651 175.977 176.600 0.047 0.000 1.029 70 E CA -0.387 56.036 56.400 0.038 0.000 0.871 70 E CB 0.565 30.279 29.700 0.025 0.000 1.022 70 E HN 0.310 nan 8.360 nan 0.000 0.418 71 I N 6.053 126.645 120.570 0.037 0.000 2.389 71 I HA 0.257 4.427 4.170 -0.001 0.000 0.288 71 I C 0.138 176.247 176.117 -0.013 0.000 0.999 71 I CA -0.668 60.651 61.300 0.032 0.000 1.129 71 I CB 1.004 39.020 38.000 0.027 0.000 1.288 71 I HN 0.583 nan 8.210 nan 0.000 0.444 72 I N 6.126 126.699 120.570 0.006 0.000 2.618 72 I HA 0.067 4.236 4.170 -0.001 0.000 0.284 72 I C 0.109 176.200 176.117 -0.043 0.000 1.146 72 I CA -0.022 61.273 61.300 -0.008 0.000 1.425 72 I CB 0.867 38.877 38.000 0.016 0.000 1.383 72 I HN 0.200 nan 8.210 nan 0.000 0.562 73 V N 7.577 127.455 119.914 -0.060 0.000 2.370 73 V HA 0.326 4.446 4.120 -0.001 0.000 0.283 73 V C 0.116 176.173 176.094 -0.062 0.000 1.023 73 V CA -0.699 61.551 62.300 -0.083 0.000 0.857 73 V CB 1.269 33.041 31.823 -0.083 0.000 0.985 73 V HN 0.650 nan 8.190 nan 0.000 0.443 74 K N 2.820 123.182 120.400 -0.064 0.000 2.221 74 K HA 0.870 5.190 4.320 -0.001 0.000 0.243 74 K C -0.258 176.320 176.600 -0.037 0.000 0.968 74 K CA -0.638 55.605 56.287 -0.074 0.000 0.846 74 K CB 2.163 34.579 32.500 -0.141 0.000 1.141 74 K HN 0.697 nan 8.250 nan 0.000 0.434 75 A N 2.279 125.080 122.820 -0.032 0.000 3.410 75 A HA 0.185 4.505 4.320 -0.001 0.000 0.276 75 A C -1.087 176.496 177.584 -0.002 0.000 0.995 75 A CA -0.557 51.480 52.037 -0.000 0.000 0.934 75 A CB 0.328 19.331 19.000 0.004 0.000 1.191 75 A HN 0.488 nan 8.150 nan 0.000 0.511 76 E N 0.712 120.908 120.200 -0.006 0.000 2.092 76 E HA 0.223 4.572 4.350 -0.001 0.000 0.271 76 E C 0.745 177.373 176.600 0.047 0.000 0.919 76 E CA -0.502 55.892 56.400 -0.010 0.000 0.760 76 E CB 1.654 31.310 29.700 -0.073 0.000 1.106 76 E HN 0.616 nan 8.360 nan 0.000 0.408 77 R N 1.841 122.377 120.500 0.060 0.000 2.120 77 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 77 R C 0.252 176.643 176.300 0.152 0.000 1.123 77 R CA 0.968 57.141 56.100 0.121 0.000 0.975 77 R CB 0.360 30.716 30.300 0.093 0.000 0.866 77 R HN 0.284 nan 8.270 nan 0.000 0.446 78 D N -0.034 120.392 120.400 0.043 0.000 2.317 78 D HA 0.115 4.754 4.640 -0.001 0.000 0.234 78 D C -1.862 174.359 176.300 -0.132 0.000 1.112 78 D CA -2.618 51.354 54.000 -0.046 0.000 0.840 78 D CB 1.834 42.604 40.800 -0.051 0.000 1.078 78 D HN -0.024 nan 8.370 nan 0.000 0.486 79 P HA -0.095 nan 4.420 nan 0.000 0.225 79 P C 0.871 178.026 177.300 -0.241 0.000 1.148 79 P CA 0.740 63.663 63.100 -0.293 0.000 0.779 79 P CB 0.469 31.742 31.700 -0.712 0.000 0.780 80 E N -0.409 119.660 120.200 -0.219 0.000 2.268 80 E HA -0.101 4.249 4.350 -0.001 0.000 0.195 80 E C 0.999 177.519 176.600 -0.132 0.000 0.995 80 E CA 0.557 56.867 56.400 -0.151 0.000 0.836 80 E CB -0.297 29.330 29.700 -0.122 0.000 0.763 80 E HN 0.235 nan 8.360 nan 0.000 0.491 81 N N 0.141 118.754 118.700 -0.144 0.000 2.370 81 N HA 0.029 4.769 4.740 -0.001 0.000 0.198 81 N C 1.021 176.399 175.510 -0.221 0.000 1.156 81 N CA 0.229 53.193 53.050 -0.144 0.000 0.839 81 N CB 0.327 38.749 38.487 -0.109 0.000 0.989 81 N HN 0.205 nan 8.380 nan 0.000 0.468 82 L N 0.309 121.336 121.223 -0.327 0.000 2.313 82 L HA 0.109 4.448 4.340 -0.001 0.000 0.214 82 L C 0.958 177.438 176.870 -0.651 0.000 1.119 82 L CA 0.157 54.614 54.840 -0.639 0.000 0.809 82 L CB -0.341 41.080 42.059 -1.063 0.000 0.933 82 L HN 0.072 nan 8.230 nan 0.000 0.449 83 A N -0.768 121.841 122.820 -0.351 0.000 2.640 83 A HA -0.246 4.073 4.320 -0.001 0.000 0.300 83 A C 0.917 178.446 177.584 -0.092 0.000 1.499 83 A CA 1.033 52.966 52.037 -0.173 0.000 0.759 83 A CB -2.346 16.572 19.000 -0.136 0.000 1.048 83 A HN 0.661 nan 8.150 nan 0.000 0.450 84 W N -0.796 120.518 121.300 0.022 0.000 2.358 84 W HA 0.007 4.666 4.660 -0.001 0.000 0.303 84 W C 2.308 178.831 176.519 0.007 0.000 1.208 84 W CA 0.971 58.327 57.345 0.018 0.000 1.274 84 W CB -0.401 29.076 29.460 0.028 0.000 1.138 84 W HN 0.673 nan 8.180 nan 0.000 0.515 85 G N 0.495 109.440 108.800 0.241 0.000 2.442 85 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 85 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 85 G C 1.185 176.140 174.900 0.091 0.000 1.141 85 G CA 1.133 46.313 45.100 0.134 0.000 0.763 85 G HN 0.319 nan 8.290 nan 0.000 0.554 86 E N 0.056 120.299 120.200 0.072 0.000 2.204 86 E HA -0.092 4.258 4.350 -0.001 0.000 0.195 86 E C 2.167 178.797 176.600 0.051 0.000 0.990 86 E CA 0.987 57.412 56.400 0.042 0.000 0.821 86 E CB -0.149 29.559 29.700 0.014 0.000 0.750 86 E HN 0.797 nan 8.360 nan 0.000 0.477 87 I N -4.205 116.415 120.570 0.084 0.000 3.941 87 I HA 0.423 4.593 4.170 -0.001 0.000 0.335 87 I C 1.048 177.218 176.117 0.088 0.000 1.402 87 I CA 0.157 61.508 61.300 0.085 0.000 1.112 87 I CB 0.514 38.573 38.000 0.099 0.000 1.043 87 I HN 0.034 nan 8.210 nan 0.000 0.395 88 G N 1.666 110.517 108.800 0.084 0.000 2.143 88 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.248 88 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.248 88 G C 0.180 175.113 174.900 0.055 0.000 0.991 88 G CA 0.179 45.315 45.100 0.059 0.000 0.689 88 G HN 0.314 nan 8.290 nan 0.000 0.522 89 V N 1.017 120.989 119.914 0.098 0.000 2.479 89 V HA 0.209 4.329 4.120 -0.001 0.000 0.281 89 V C 1.157 177.230 176.094 -0.035 0.000 1.031 89 V CA 0.725 63.042 62.300 0.028 0.000 1.038 89 V CB 1.300 33.165 31.823 0.070 0.000 0.981 89 V HN 0.304 nan 8.190 nan 0.000 0.478 90 D N 3.591 123.945 120.400 -0.076 0.000 2.323 90 D HA 0.247 4.886 4.640 -0.001 0.000 0.218 90 D C 0.463 176.685 176.300 -0.129 0.000 0.973 90 D CA 0.898 54.853 54.000 -0.075 0.000 0.890 90 D CB 0.560 41.331 40.800 -0.048 0.000 1.011 90 D HN 0.438 nan 8.370 nan 0.000 0.499 91 I N 1.192 121.656 120.570 -0.178 0.000 2.433 91 I HA 0.238 4.408 4.170 -0.001 0.000 0.292 91 I C -0.653 175.251 176.117 -0.355 0.000 1.001 91 I CA -0.747 60.430 61.300 -0.205 0.000 1.119 91 I CB 2.810 40.724 38.000 -0.142 0.000 1.289 91 I HN -0.386 nan 8.210 nan 0.000 0.438 92 V N 6.962 126.623 119.914 -0.420 0.000 2.459 92 V HA 0.338 4.457 4.120 -0.001 0.000 0.295 92 V C -0.073 175.807 176.094 -0.357 0.000 1.029 92 V CA -0.721 61.204 62.300 -0.624 0.000 0.874 92 V CB 2.229 33.451 31.823 -1.001 0.000 0.985 92 V HN 0.369 nan 8.190 nan 0.000 0.438 93 V N 4.035 123.786 119.914 -0.271 0.000 2.364 93 V HA 0.315 4.435 4.120 -0.001 0.000 0.272 93 V C 0.140 176.200 176.094 -0.058 0.000 1.036 93 V CA -0.446 61.791 62.300 -0.105 0.000 0.880 93 V CB 1.451 33.254 31.823 -0.034 0.000 0.991 93 V HN 0.912 nan 8.190 nan 0.000 0.460 94 E N 4.200 124.409 120.200 0.015 0.000 1.993 94 E HA 0.265 4.615 4.350 -0.001 0.000 0.271 94 E C 0.455 177.162 176.600 0.178 0.000 1.008 94 E CA -0.220 56.268 56.400 0.147 0.000 0.814 94 E CB 0.611 30.460 29.700 0.249 0.000 1.098 94 E HN 0.646 nan 8.360 nan 0.000 0.407 95 S N 1.344 117.151 115.700 0.179 0.000 2.711 95 S HA 0.045 4.514 4.470 -0.001 0.000 0.247 95 S C 1.048 175.728 174.600 0.133 0.000 1.079 95 S CA 0.036 58.328 58.200 0.153 0.000 1.050 95 S CB -0.097 63.194 63.200 0.153 0.000 0.885 95 S HN 0.425 nan 8.310 nan 0.000 0.498 96 T N -2.271 112.362 114.554 0.132 0.000 3.014 96 T HA 0.384 4.733 4.350 -0.001 0.000 0.263 96 T C 1.853 176.529 174.700 -0.041 0.000 1.078 96 T CA 1.027 63.155 62.100 0.048 0.000 1.135 96 T CB -0.602 68.259 68.868 -0.012 0.000 0.895 96 T HN 1.322 nan 8.240 nan 0.000 0.480 97 G N 1.684 110.464 108.800 -0.035 0.000 2.179 97 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.260 97 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.260 97 G C 1.128 175.936 174.900 -0.154 0.000 0.977 97 G CA 0.269 45.335 45.100 -0.058 0.000 0.641 97 G HN 0.496 nan 8.290 nan 0.000 0.533 98 R N -0.718 119.563 120.500 -0.364 0.000 2.282 98 R HA 0.328 4.668 4.340 -0.001 0.000 0.195 98 R C 0.428 176.405 176.300 -0.537 0.000 0.909 98 R CA 0.316 56.050 56.100 -0.609 0.000 1.039 98 R CB -0.051 29.591 30.300 -1.096 0.000 1.015 98 R HN 0.434 nan 8.270 nan 0.000 0.513 99 F N 0.829 120.827 119.950 0.080 0.000 2.739 99 F HA 0.226 4.753 4.527 -0.001 0.000 0.345 99 F C 1.227 177.081 175.800 0.089 0.000 1.373 99 F CA -0.842 57.207 58.000 0.081 0.000 1.160 99 F CB 0.268 39.330 39.000 0.104 0.000 1.137 99 F HN -0.151 nan 8.300 nan 0.000 0.524 100 T N -3.309 111.353 114.554 0.180 0.000 3.081 100 T HA 0.115 4.465 4.350 -0.001 0.000 0.255 100 T C 0.757 175.532 174.700 0.124 0.000 1.113 100 T CA 0.175 62.356 62.100 0.135 0.000 1.082 100 T CB -0.024 68.892 68.868 0.081 0.000 0.939 100 T HN 0.096 nan 8.240 nan 0.000 0.506 101 K N 1.156 121.637 120.400 0.134 0.000 2.174 101 K HA 0.373 4.693 4.320 -0.001 0.000 0.275 101 K C 1.274 177.941 176.600 0.111 0.000 1.015 101 K CA -0.788 55.562 56.287 0.105 0.000 0.933 101 K CB 1.166 33.723 32.500 0.095 0.000 1.025 101 K HN -0.083 nan 8.250 nan 0.000 0.463 102 R N 2.437 122.990 120.500 0.088 0.000 2.103 102 R HA -0.222 4.118 4.340 -0.001 0.000 0.242 102 R C 1.715 178.058 176.300 0.072 0.000 1.142 102 R CA 2.239 58.390 56.100 0.086 0.000 0.960 102 R CB -0.005 30.339 30.300 0.074 0.000 0.858 102 R HN 0.827 nan 8.270 nan 0.000 0.439 103 E N -0.355 119.880 120.200 0.058 0.000 2.265 103 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 103 E C 0.802 177.409 176.600 0.012 0.000 0.996 103 E CA 1.295 57.716 56.400 0.035 0.000 0.832 103 E CB -0.085 29.634 29.700 0.032 0.000 0.756 103 E HN 0.379 nan 8.360 nan 0.000 0.491 104 D N 1.144 121.568 120.400 0.040 0.000 2.197 104 D HA 0.046 4.686 4.640 -0.001 0.000 0.212 104 D C 2.054 178.302 176.300 -0.088 0.000 0.963 104 D CA 1.288 55.275 54.000 -0.022 0.000 0.864 104 D CB -0.088 40.825 40.800 0.189 0.000 1.009 104 D HN 0.287 nan 8.370 nan 0.000 0.479 105 A N 1.492 124.357 122.820 0.075 0.000 1.933 105 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 105 A C 2.260 179.901 177.584 0.095 0.000 1.175 105 A CA 1.961 54.087 52.037 0.148 0.000 0.628 105 A CB -0.594 18.533 19.000 0.211 0.000 0.814 105 A HN 0.225 nan 8.150 nan 0.000 0.444 106 A N -0.321 122.534 122.820 0.058 0.000 2.178 106 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 106 A C 1.929 179.517 177.584 0.006 0.000 1.157 106 A CA 1.600 53.673 52.037 0.059 0.000 0.689 106 A CB -0.429 18.606 19.000 0.059 0.000 0.787 106 A HN 0.590 nan 8.150 nan 0.000 0.465 107 K N -0.866 119.469 120.400 -0.109 0.000 2.209 107 K HA -0.142 4.178 4.320 -0.001 0.000 0.204 107 K C 1.667 178.210 176.600 -0.094 0.000 1.048 107 K CA 1.254 57.442 56.287 -0.166 0.000 0.940 107 K CB -0.260 32.046 32.500 -0.324 0.000 0.729 107 K HN 0.599 nan 8.250 nan 0.000 0.451 108 H N 0.688 119.811 119.070 0.089 0.000 2.389 108 H HA -0.062 4.494 4.556 -0.001 0.000 0.299 108 H C 2.108 177.551 175.328 0.192 0.000 1.081 108 H CA 1.104 57.298 56.048 0.243 0.000 1.345 108 H CB -0.110 29.765 29.762 0.189 0.000 1.393 108 H HN 0.146 nan 8.280 nan 0.000 0.520 109 L N 0.480 121.820 121.223 0.195 0.000 2.056 109 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 109 L C 2.390 179.306 176.870 0.076 0.000 1.078 109 L CA 1.137 56.035 54.840 0.097 0.000 0.749 109 L CB -0.388 41.695 42.059 0.040 0.000 0.901 109 L HN 0.198 nan 8.230 nan 0.000 0.433 110 E N 0.564 120.798 120.200 0.057 0.000 2.160 110 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 110 E C 2.019 178.646 176.600 0.046 0.000 0.991 110 E CA 1.144 57.562 56.400 0.030 0.000 0.810 110 E CB -0.188 29.511 29.700 -0.001 0.000 0.742 110 E HN 0.495 nan 8.360 nan 0.000 0.466 111 A N -0.023 122.852 122.820 0.091 0.000 2.252 111 A HA 0.268 4.587 4.320 -0.001 0.000 0.207 111 A C 1.628 179.311 177.584 0.165 0.000 1.194 111 A CA 0.842 52.938 52.037 0.098 0.000 0.809 111 A CB -0.231 18.816 19.000 0.079 0.000 0.814 111 A HN 0.358 nan 8.150 nan 0.000 0.482 112 G N -2.428 106.466 108.800 0.157 0.000 2.201 112 G HA2 0.145 4.105 3.960 -0.001 0.000 0.212 112 G HA3 0.145 4.105 3.960 -0.001 0.000 0.212 112 G C 0.465 175.449 174.900 0.139 0.000 0.994 112 G CA 0.092 45.275 45.100 0.138 0.000 0.644 112 G HN 1.473 nan 8.290 nan 0.000 0.508 113 A N 0.056 122.978 122.820 0.170 0.000 2.313 113 A HA 0.723 5.042 4.320 -0.001 0.000 0.261 113 A C 1.309 178.879 177.584 -0.022 0.000 1.090 113 A CA 0.659 52.715 52.037 0.031 0.000 0.807 113 A CB 0.483 19.422 19.000 -0.102 0.000 1.055 113 A HN 0.143 nan 8.150 nan 0.000 0.492 114 K N -0.042 120.320 120.400 -0.063 0.000 2.335 114 K HA 0.164 4.483 4.320 -0.001 0.000 0.195 114 K C -0.203 176.340 176.600 -0.095 0.000 1.058 114 K CA 0.734 56.957 56.287 -0.108 0.000 0.988 114 K CB 0.278 32.738 32.500 -0.067 0.000 0.880 114 K HN 0.529 nan 8.250 nan 0.000 0.513 115 K N 0.979 121.356 120.400 -0.039 0.000 2.508 115 K HA 0.448 4.768 4.320 -0.001 0.000 0.260 115 K C -0.918 175.670 176.600 -0.020 0.000 0.949 115 K CA -0.776 55.530 56.287 0.032 0.000 0.834 115 K CB 2.877 35.414 32.500 0.061 0.000 1.365 115 K HN -0.286 nan 8.250 nan 0.000 0.437 116 V N 2.768 122.705 119.914 0.038 0.000 2.588 116 V HA 0.497 4.617 4.120 -0.001 0.000 0.304 116 V C -0.353 175.759 176.094 0.030 0.000 1.042 116 V CA -0.845 61.459 62.300 0.007 0.000 0.877 116 V CB 1.920 33.803 31.823 0.100 0.000 0.996 116 V HN 0.600 nan 8.190 nan 0.000 0.425 117 I N 5.426 125.990 120.570 -0.011 0.000 2.330 117 I HA 0.439 4.608 4.170 -0.001 0.000 0.289 117 I C -0.312 175.838 176.117 0.054 0.000 1.001 117 I CA -0.296 61.011 61.300 0.011 0.000 1.193 117 I CB 1.451 39.432 38.000 -0.032 0.000 1.345 117 I HN 0.443 nan 8.210 nan 0.000 0.461 118 I N 5.529 126.155 120.570 0.093 0.000 2.396 118 I HA 0.049 4.218 4.170 -0.001 0.000 0.289 118 I C 1.112 177.322 176.117 0.156 0.000 1.056 118 I CA -0.001 61.378 61.300 0.132 0.000 1.365 118 I CB 1.213 39.294 38.000 0.136 0.000 1.407 118 I HN 0.634 nan 8.210 nan 0.000 0.509 119 S N 5.202 121.015 115.700 0.188 0.000 2.930 119 S HA 0.600 5.069 4.470 -0.001 0.000 0.257 119 S C 0.112 174.858 174.600 0.243 0.000 1.208 119 S CA -0.292 58.097 58.200 0.315 0.000 1.233 119 S CB -0.325 63.058 63.200 0.304 0.000 0.900 119 S HN 0.764 nan 8.310 nan 0.000 0.472 120 A N 0.557 123.489 122.820 0.187 0.000 2.544 120 A HA 0.738 5.057 4.320 -0.001 0.000 0.291 120 A C -3.280 174.357 177.584 0.088 0.000 1.055 120 A CA -1.489 50.595 52.037 0.078 0.000 0.651 120 A CB -0.001 19.021 19.000 0.038 0.000 1.296 120 A HN 0.294 nan 8.150 nan 0.000 0.431 121 P HA 0.272 nan 4.420 nan 0.000 0.271 121 P C -0.815 176.515 177.300 0.050 0.000 1.238 121 P CA 0.079 63.206 63.100 0.046 0.000 0.794 121 P CB 0.405 32.119 31.700 0.024 0.000 0.959 122 K N 1.708 122.139 120.400 0.051 0.000 2.535 122 K HA 0.243 4.562 4.320 -0.001 0.000 0.250 122 K C -0.635 175.992 176.600 0.046 0.000 0.948 122 K CA -0.445 55.868 56.287 0.042 0.000 0.796 122 K CB 0.587 33.112 32.500 0.042 0.000 1.216 122 K HN 0.369 nan 8.250 nan 0.000 0.432 123 N N 1.390 120.112 118.700 0.036 0.000 2.800 123 N HA -0.175 4.565 4.740 -0.001 0.000 0.250 123 N C -0.320 175.215 175.510 0.042 0.000 1.078 123 N CA 1.461 54.533 53.050 0.037 0.000 0.804 123 N CB -0.811 37.700 38.487 0.041 0.000 1.135 123 N HN 0.869 nan 8.380 nan 0.000 0.565 124 E N 0.918 121.141 120.200 0.040 0.000 2.409 124 E HA 0.053 4.402 4.350 -0.001 0.000 0.257 124 E C 0.308 176.920 176.600 0.021 0.000 1.150 124 E CA 0.115 56.541 56.400 0.043 0.000 0.942 124 E CB 0.691 30.415 29.700 0.040 0.000 0.979 124 E HN -0.021 nan 8.360 nan 0.000 0.447 125 D N 0.781 121.198 120.400 0.027 0.000 2.144 125 D HA 0.135 4.775 4.640 -0.001 0.000 0.200 125 D C 0.651 176.832 176.300 -0.199 0.000 0.978 125 D CA 1.037 55.038 54.000 0.002 0.000 0.833 125 D CB 0.212 41.076 40.800 0.107 0.000 0.961 125 D HN 0.463 nan 8.370 nan 0.000 0.470 126 I N -1.278 119.165 120.570 -0.213 0.000 2.882 126 I HA 0.117 4.287 4.170 -0.001 0.000 0.298 126 I C -1.527 174.526 176.117 -0.106 0.000 1.462 126 I CA -0.333 60.801 61.300 -0.278 0.000 1.000 126 I CB 2.361 39.985 38.000 -0.627 0.000 1.340 126 I HN -0.338 nan 8.210 nan 0.000 0.462 127 T N 6.595 121.104 114.554 -0.074 0.000 2.792 127 T HA 0.616 4.966 4.350 -0.001 0.000 0.280 127 T C -0.649 174.033 174.700 -0.031 0.000 0.990 127 T CA -0.346 61.737 62.100 -0.029 0.000 0.960 127 T CB 0.980 69.840 68.868 -0.014 0.000 0.939 127 T HN 0.191 nan 8.240 nan 0.000 0.439 128 I N 3.346 123.900 120.570 -0.027 0.000 2.569 128 I HA 0.500 4.670 4.170 -0.001 0.000 0.296 128 I C -0.451 175.631 176.117 -0.057 0.000 1.028 128 I CA -1.013 60.260 61.300 -0.046 0.000 1.082 128 I CB 2.055 40.018 38.000 -0.062 0.000 1.264 128 I HN 0.296 nan 8.210 nan 0.000 0.429 129 V N 5.956 125.829 119.914 -0.068 0.000 2.376 129 V HA 0.335 4.454 4.120 -0.001 0.000 0.287 129 V C 0.344 176.376 176.094 -0.104 0.000 1.015 129 V CA -0.760 61.497 62.300 -0.072 0.000 0.834 129 V CB 1.649 33.440 31.823 -0.052 0.000 1.001 129 V HN 0.575 nan 8.190 nan 0.000 0.428 130 M N 3.358 122.882 119.600 -0.128 0.000 2.260 130 M HA 0.224 4.703 4.480 -0.001 0.000 0.348 130 M C 1.480 177.718 176.300 -0.104 0.000 1.342 130 M CA 1.375 56.583 55.300 -0.153 0.000 1.040 130 M CB -0.503 32.008 32.600 -0.148 0.000 1.810 130 M HN 1.044 nan 8.290 nan 0.000 0.453 131 G N 2.520 111.254 108.800 -0.110 0.000 2.217 131 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.246 131 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.246 131 G C 0.555 175.422 174.900 -0.055 0.000 0.990 131 G CA 0.313 45.374 45.100 -0.065 0.000 0.627 131 G HN 0.540 nan 8.290 nan 0.000 0.522 132 V N 0.663 120.536 119.914 -0.068 0.000 2.911 132 V HA 0.241 4.361 4.120 -0.001 0.000 0.237 132 V C 1.389 177.453 176.094 -0.050 0.000 1.156 132 V CA 1.794 64.063 62.300 -0.052 0.000 1.180 132 V CB 0.355 32.146 31.823 -0.054 0.000 0.932 132 V HN 0.751 nan 8.190 nan 0.000 0.483 133 N N 0.150 118.811 118.700 -0.065 0.000 2.381 133 N HA -0.032 4.708 4.740 -0.001 0.000 0.257 133 N C 1.307 176.785 175.510 -0.054 0.000 1.409 133 N CA 0.112 53.137 53.050 -0.043 0.000 0.836 133 N CB -0.202 38.270 38.487 -0.024 0.000 1.384 133 N HN 0.477 nan 8.380 nan 0.000 0.490 134 Q N 1.097 120.806 119.800 -0.152 0.000 2.234 134 Q HA -0.195 4.144 4.340 -0.001 0.000 0.206 134 Q C 0.298 176.283 176.000 -0.024 0.000 0.980 134 Q CA 2.002 57.641 55.803 -0.273 0.000 0.869 134 Q CB -0.570 27.671 28.738 -0.828 0.000 0.912 134 Q HN 0.454 nan 8.270 nan 0.000 0.436 135 D N 0.771 121.192 120.400 0.036 0.000 2.350 135 D HA -0.143 4.496 4.640 -0.001 0.000 0.216 135 D C 1.237 177.635 176.300 0.164 0.000 0.968 135 D CA 0.745 54.842 54.000 0.162 0.000 0.894 135 D CB -0.028 40.837 40.800 0.109 0.000 0.909 135 D HN 0.063 nan 8.370 nan 0.000 0.520 136 K N -0.420 120.062 120.400 0.137 0.000 2.366 136 K HA -0.019 4.301 4.320 -0.001 0.000 0.198 136 K C 0.791 177.540 176.600 0.248 0.000 1.044 136 K CA -0.089 56.284 56.287 0.144 0.000 0.973 136 K CB -0.557 31.999 32.500 0.093 0.000 0.767 136 K HN 0.434 nan 8.250 nan 0.000 0.475 137 Y N 2.694 123.112 120.300 0.198 0.000 2.227 137 Y HA -0.074 4.475 4.550 -0.001 0.000 0.405 137 Y C -1.227 174.822 175.900 0.249 0.000 1.290 137 Y CA -0.022 58.266 58.100 0.313 0.000 1.892 137 Y CB 0.336 38.987 38.460 0.318 0.000 1.626 137 Y HN -0.091 nan 8.280 nan 0.000 0.700 138 P HA 0.165 nan 4.420 nan 0.000 0.328 138 P C 0.300 177.458 177.300 -0.236 0.000 1.148 138 P CA 0.349 63.212 63.100 -0.394 0.000 1.138 138 P CB 1.032 32.675 31.700 -0.096 0.000 1.381 139 K N 0.583 120.807 120.400 -0.293 0.000 2.128 139 K HA 0.250 4.570 4.320 -0.001 0.000 0.202 139 K C 1.970 178.345 176.600 -0.375 0.000 1.050 139 K CA 1.299 57.449 56.287 -0.228 0.000 0.966 139 K CB -0.752 31.640 32.500 -0.178 0.000 0.759 139 K HN 0.011 nan 8.250 nan 0.000 0.454 140 A N 0.753 123.276 122.820 -0.496 0.000 2.072 140 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 140 A C 0.157 177.488 177.584 -0.421 0.000 1.156 140 A CA 0.448 52.183 52.037 -0.503 0.000 0.701 140 A CB -0.341 18.303 19.000 -0.593 0.000 0.816 140 A HN 0.346 nan 8.150 nan 0.000 0.458 141 H N -0.950 117.922 119.070 -0.331 0.000 2.673 141 H HA 0.386 4.942 4.556 -0.001 0.000 0.293 141 H C 0.148 175.489 175.328 0.020 0.000 1.065 141 H CA -0.773 55.195 56.048 -0.133 0.000 1.236 141 H CB 0.776 30.524 29.762 -0.023 0.000 1.389 141 H HN 0.307 nan 8.280 nan 0.000 0.481 142 H N 1.688 120.888 119.070 0.217 0.000 2.557 142 H HA 0.135 4.690 4.556 -0.001 0.000 0.281 142 H C 0.263 175.682 175.328 0.151 0.000 0.990 142 H CA 0.324 56.473 56.048 0.168 0.000 1.278 142 H CB 0.942 30.769 29.762 0.110 0.000 1.451 142 H HN 0.263 nan 8.280 nan 0.000 0.516 143 V N 2.870 122.938 119.914 0.256 0.000 2.313 143 V HA 0.266 4.386 4.120 -0.001 0.000 0.278 143 V C -0.386 175.790 176.094 0.136 0.000 1.017 143 V CA -0.385 62.020 62.300 0.176 0.000 0.823 143 V CB 1.112 33.027 31.823 0.153 0.000 1.010 143 V HN 0.035 nan 8.190 nan 0.000 0.443 144 I N 3.666 124.307 120.570 0.119 0.000 2.509 144 I HA 0.488 4.657 4.170 -0.001 0.000 0.293 144 I C 0.239 176.392 176.117 0.059 0.000 1.020 144 I CA -0.080 61.268 61.300 0.081 0.000 1.088 144 I CB 2.234 40.286 38.000 0.087 0.000 1.267 144 I HN 0.541 nan 8.210 nan 0.000 0.430 145 S N 4.050 119.777 115.700 0.045 0.000 2.541 145 S HA 0.291 4.760 4.470 -0.001 0.000 0.283 145 S C 0.439 175.068 174.600 0.047 0.000 1.196 145 S CA -0.549 57.688 58.200 0.061 0.000 1.062 145 S CB 0.676 63.912 63.200 0.060 0.000 1.009 145 S HN 0.761 nan 8.310 nan 0.000 0.502 146 N N 2.745 121.493 118.700 0.080 0.000 2.276 146 N HA 0.268 5.007 4.740 -0.001 0.000 0.212 146 N C 0.611 176.216 175.510 0.160 0.000 1.127 146 N CA 0.437 53.510 53.050 0.038 0.000 0.834 146 N CB -0.185 38.247 38.487 -0.092 0.000 1.014 146 N HN 0.905 nan 8.380 nan 0.000 0.491 147 A N 0.347 123.264 122.820 0.163 0.000 6.086 147 A HA -0.231 4.089 4.320 -0.001 0.000 0.252 147 A C 0.200 177.925 177.584 0.236 0.000 2.197 147 A CA 0.641 52.770 52.037 0.154 0.000 0.706 147 A CB -1.864 17.193 19.000 0.095 0.000 1.023 147 A HN 0.574 nan 8.150 nan 0.000 0.358 148 S N -1.486 114.294 115.700 0.134 0.000 2.718 148 S HA 0.526 4.996 4.470 -0.001 0.000 0.300 148 S C 1.442 176.078 174.600 0.060 0.000 1.117 148 S CA 0.243 58.442 58.200 -0.001 0.000 1.002 148 S CB 0.970 64.162 63.200 -0.013 0.000 1.092 148 S HN 2.396 nan 8.310 nan 0.000 0.542 149 C N -0.143 119.104 119.300 -0.088 0.000 2.429 149 C HA 0.004 4.463 4.460 -0.001 0.000 0.277 149 C C 2.514 177.535 174.990 0.052 0.000 1.262 149 C CA 1.177 60.293 59.018 0.163 0.000 1.733 149 C CB -2.276 25.610 27.740 0.242 0.000 2.010 149 C HN 0.898 nan 8.230 nan 0.000 0.483 150 T N 1.456 116.042 114.554 0.053 0.000 2.746 150 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 150 T C 1.865 176.436 174.700 -0.215 0.000 1.039 150 T CA 2.381 64.374 62.100 -0.177 0.000 1.142 150 T CB -0.715 68.194 68.868 0.067 0.000 0.866 150 T HN 0.698 nan 8.240 nan 0.000 0.444 151 T N 2.446 116.949 114.554 -0.086 0.000 2.788 151 T HA -0.086 4.264 4.350 -0.001 0.000 0.268 151 T C 1.961 176.605 174.700 -0.094 0.000 1.044 151 T CA 0.830 62.879 62.100 -0.084 0.000 1.139 151 T CB -0.343 68.507 68.868 -0.030 0.000 0.867 151 T HN 0.403 nan 8.240 nan 0.000 0.454 152 N N 0.351 119.029 118.700 -0.036 0.000 2.289 152 N HA -0.090 4.650 4.740 -0.001 0.000 0.184 152 N C 2.113 177.570 175.510 -0.089 0.000 1.016 152 N CA 0.845 53.884 53.050 -0.018 0.000 0.872 152 N CB -0.244 38.303 38.487 0.099 0.000 0.973 152 N HN 0.408 nan 8.380 nan 0.000 0.433 153 C N 0.228 119.382 119.300 -0.243 0.000 2.522 153 C HA 0.091 4.550 4.460 -0.001 0.000 0.280 153 C C 2.618 177.531 174.990 -0.128 0.000 1.303 153 C CA 0.072 58.929 59.018 -0.267 0.000 1.709 153 C CB -1.011 26.231 27.740 -0.829 0.000 2.071 153 C HN 0.328 nan 8.230 nan 0.000 0.492 154 L N 2.200 123.262 121.223 -0.269 0.000 2.044 154 L HA 0.235 4.574 4.340 -0.001 0.000 0.205 154 L C 2.668 179.191 176.870 -0.579 0.000 1.075 154 L CA 2.500 57.026 54.840 -0.523 0.000 0.747 154 L CB -1.194 40.635 42.059 -0.383 0.000 0.903 154 L HN 0.354 nan 8.230 nan 0.000 0.435 155 A N 0.228 122.867 122.820 -0.303 0.000 1.917 155 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 155 A C 0.021 177.499 177.584 -0.176 0.000 1.182 155 A CA 2.087 53.990 52.037 -0.224 0.000 0.633 155 A CB -2.088 16.832 19.000 -0.133 0.000 0.819 155 A HN 0.454 nan 8.150 nan 0.000 0.448 156 P HA -0.138 nan 4.420 nan 0.000 0.216 156 P C 1.464 178.799 177.300 0.058 0.000 1.153 156 P CA 1.375 64.471 63.100 -0.007 0.000 0.848 156 P CB -0.232 31.496 31.700 0.047 0.000 0.787 157 F N -1.356 118.593 119.950 -0.001 0.000 2.512 157 F HA 0.335 4.862 4.527 -0.001 0.000 0.296 157 F C 1.960 177.778 175.800 0.030 0.000 1.110 157 F CA 0.529 58.542 58.000 0.022 0.000 1.446 157 F CB -1.296 37.724 39.000 0.033 0.000 1.092 157 F HN -0.192 nan 8.300 nan 0.000 0.554 158 A N 1.644 124.236 122.820 -0.381 0.000 1.930 158 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 158 A C 2.392 179.955 177.584 -0.035 0.000 1.175 158 A CA 1.684 53.584 52.037 -0.228 0.000 0.627 158 A CB -0.813 17.992 19.000 -0.326 0.000 0.815 158 A HN 0.511 nan 8.150 nan 0.000 0.443 159 K N -0.022 120.354 120.400 -0.039 0.000 2.020 159 K HA -0.154 4.165 4.320 -0.001 0.000 0.212 159 K C 1.783 178.407 176.600 0.039 0.000 1.050 159 K CA 2.059 58.355 56.287 0.014 0.000 0.929 159 K CB -0.405 32.092 32.500 -0.005 0.000 0.714 159 K HN 0.207 nan 8.250 nan 0.000 0.443 160 V N 1.905 121.848 119.914 0.047 0.000 2.295 160 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 160 V C 2.454 178.543 176.094 -0.008 0.000 1.049 160 V CA 1.819 64.132 62.300 0.022 0.000 1.024 160 V CB -0.457 31.409 31.823 0.072 0.000 0.648 160 V HN 0.334 nan 8.190 nan 0.000 0.447 161 L N -0.665 120.631 121.223 0.122 0.000 2.017 161 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 161 L C 2.646 179.597 176.870 0.135 0.000 1.073 161 L CA 2.123 57.091 54.840 0.213 0.000 0.745 161 L CB -0.848 41.396 42.059 0.309 0.000 0.894 161 L HN 0.427 nan 8.230 nan 0.000 0.432 162 H N 0.443 119.523 119.070 0.018 0.000 2.321 162 H HA -0.156 4.399 4.556 -0.001 0.000 0.300 162 H C 2.159 177.458 175.328 -0.048 0.000 1.087 162 H CA 1.899 57.946 56.048 -0.001 0.000 1.319 162 H CB 0.092 29.846 29.762 -0.014 0.000 1.379 162 H HN 0.289 nan 8.280 nan 0.000 0.501 163 E N -0.405 119.706 120.200 -0.147 0.000 2.077 163 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 163 E C 2.162 178.589 176.600 -0.289 0.000 0.989 163 E CA 1.147 57.414 56.400 -0.221 0.000 0.800 163 E CB 0.117 29.739 29.700 -0.129 0.000 0.746 163 E HN 0.558 nan 8.360 nan 0.000 0.452 164 Q N -0.856 118.691 119.800 -0.421 0.000 2.163 164 Q HA 0.004 4.343 4.340 -0.001 0.000 0.198 164 Q C 1.577 177.154 176.000 -0.705 0.000 0.954 164 Q CA 1.135 56.504 55.803 -0.723 0.000 0.851 164 Q CB 0.217 28.214 28.738 -1.235 0.000 0.928 164 Q HN 0.384 nan 8.270 nan 0.000 0.459 165 F N -1.065 118.868 119.950 -0.027 0.000 2.834 165 F HA 0.416 4.942 4.527 -0.001 0.000 0.332 165 F C 0.805 176.591 175.800 -0.023 0.000 1.056 165 F CA 0.011 58.002 58.000 -0.015 0.000 1.178 165 F CB 0.777 39.787 39.000 0.016 0.000 1.037 165 F HN 0.008 nan 8.300 nan 0.000 0.580 166 G N 2.747 111.586 108.800 0.064 0.000 3.285 166 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.685 166 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.685 166 G C -0.803 174.245 174.900 0.247 0.000 0.938 166 G CA -0.862 44.263 45.100 0.042 0.000 0.778 166 G HN 0.218 nan 8.290 nan 0.000 0.515 167 I N 2.825 123.675 120.570 0.466 0.000 2.342 167 I HA 0.200 4.369 4.170 -0.001 0.000 0.291 167 I C 1.686 177.895 176.117 0.155 0.000 1.010 167 I CA -0.871 60.572 61.300 0.240 0.000 1.308 167 I CB 1.457 39.539 38.000 0.137 0.000 1.400 167 I HN 0.339 nan 8.210 nan 0.000 0.488 168 V N 6.205 126.177 119.914 0.097 0.000 2.331 168 V HA 0.046 4.165 4.120 -0.001 0.000 0.242 168 V C 0.668 176.779 176.094 0.028 0.000 1.034 168 V CA 1.172 63.509 62.300 0.061 0.000 1.027 168 V CB -0.507 31.345 31.823 0.049 0.000 0.667 168 V HN 0.902 nan 8.190 nan 0.000 0.457 169 R N -1.228 119.285 120.500 0.022 0.000 2.709 169 R HA 0.633 4.972 4.340 -0.001 0.000 0.270 169 R C -0.756 175.547 176.300 0.006 0.000 1.038 169 R CA -0.335 55.766 56.100 0.002 0.000 0.872 169 R CB 1.433 31.734 30.300 0.001 0.000 1.259 169 R HN 0.210 nan 8.270 nan 0.000 0.473 170 G N 0.838 109.634 108.800 -0.006 0.000 2.632 170 G HA2 0.592 4.551 3.960 -0.001 0.000 0.292 170 G HA3 0.592 4.551 3.960 -0.001 0.000 0.292 170 G C -1.660 173.235 174.900 -0.007 0.000 1.465 170 G CA -0.976 44.125 45.100 0.001 0.000 0.824 170 G HN 0.407 nan 8.290 nan 0.000 0.509 171 M N 0.571 120.172 119.600 0.001 0.000 2.457 171 M HA 0.626 5.106 4.480 -0.001 0.000 0.300 171 M C -0.459 175.844 176.300 0.005 0.000 1.141 171 M CA -0.823 54.476 55.300 -0.003 0.000 0.901 171 M CB 2.678 35.277 32.600 -0.002 0.000 1.687 171 M HN 0.744 nan 8.290 nan 0.000 0.449 172 M N 0.226 119.827 119.600 0.001 0.000 2.727 172 M HA 0.858 5.337 4.480 -0.001 0.000 0.300 172 M C -0.976 175.331 176.300 0.013 0.000 1.246 172 M CA -0.369 54.939 55.300 0.013 0.000 0.835 172 M CB 2.161 34.767 32.600 0.010 0.000 1.755 172 M HN 0.396 nan 8.290 nan 0.000 0.473 173 T N 0.207 114.774 114.554 0.021 0.000 2.952 173 T HA 0.573 4.923 4.350 -0.001 0.000 0.305 173 T C -1.337 173.390 174.700 0.045 0.000 1.064 173 T CA -0.648 61.467 62.100 0.024 0.000 1.008 173 T CB 1.821 70.696 68.868 0.012 0.000 1.078 173 T HN 0.861 nan 8.240 nan 0.000 0.459 174 T N 2.396 116.998 114.554 0.079 0.000 2.771 174 T HA 0.542 4.891 4.350 -0.001 0.000 0.281 174 T C -0.439 174.334 174.700 0.121 0.000 0.982 174 T CA -0.472 61.713 62.100 0.141 0.000 0.978 174 T CB 0.371 69.410 68.868 0.285 0.000 0.930 174 T HN 0.327 nan 8.240 nan 0.000 0.447 175 V N 7.655 127.610 119.914 0.069 0.000 2.368 175 V HA 0.344 4.463 4.120 -0.001 0.000 0.266 175 V C 0.162 176.297 176.094 0.068 0.000 1.045 175 V CA -0.561 61.769 62.300 0.050 0.000 0.899 175 V CB 0.300 32.120 31.823 -0.005 0.000 1.006 175 V HN 0.822 nan 8.190 nan 0.000 0.470 176 H N 3.207 122.265 119.070 -0.019 0.000 2.600 176 H HA 0.445 5.000 4.556 -0.001 0.000 0.357 176 H C -0.093 175.201 175.328 -0.057 0.000 1.106 176 H CA -0.481 55.536 56.048 -0.051 0.000 1.193 176 H CB 2.224 31.987 29.762 0.001 0.000 1.594 176 H HN 0.573 nan 8.280 nan 0.000 0.526 177 S N 3.130 118.793 115.700 -0.061 0.000 2.566 177 S HA 0.016 4.486 4.470 -0.001 0.000 0.280 177 S C -0.321 174.352 174.600 0.122 0.000 1.343 177 S CA -0.230 57.918 58.200 -0.087 0.000 1.036 177 S CB -0.110 62.922 63.200 -0.280 0.000 0.866 177 S HN 0.463 nan 8.310 nan 0.000 0.526 178 Y N 0.508 120.867 120.300 0.099 0.000 2.357 178 Y HA 0.554 5.103 4.550 -0.001 0.000 0.340 178 Y C 0.725 176.675 175.900 0.084 0.000 1.260 178 Y CA -0.848 57.300 58.100 0.079 0.000 1.425 178 Y CB -0.330 38.152 38.460 0.035 0.000 1.326 178 Y HN 0.610 nan 8.280 nan 0.000 0.580 179 T N -2.052 112.703 114.554 0.335 0.000 2.831 179 T HA 0.321 4.670 4.350 -0.001 0.000 0.287 179 T C 0.280 175.096 174.700 0.192 0.000 1.070 179 T CA -1.031 61.207 62.100 0.231 0.000 1.010 179 T CB 1.221 70.176 68.868 0.145 0.000 1.264 179 T HN 0.605 nan 8.240 nan 0.000 0.532 180 N N 0.350 119.132 118.700 0.136 0.000 2.573 180 N HA -0.040 4.700 4.740 -0.001 0.000 0.187 180 N C 0.955 176.510 175.510 0.076 0.000 1.107 180 N CA 0.698 53.804 53.050 0.094 0.000 0.918 180 N CB -0.352 38.179 38.487 0.073 0.000 0.966 180 N HN 0.758 nan 8.380 nan 0.000 0.448 181 D N -0.070 120.383 120.400 0.088 0.000 2.363 181 D HA 0.001 4.641 4.640 -0.001 0.000 0.220 181 D C 0.719 177.129 176.300 0.183 0.000 0.994 181 D CA 0.448 54.517 54.000 0.115 0.000 0.890 181 D CB 0.475 41.343 40.800 0.113 0.000 0.906 181 D HN 0.278 nan 8.370 nan 0.000 0.530 182 Q N -0.435 119.430 119.800 0.109 0.000 2.214 182 Q HA 0.432 4.771 4.340 -0.001 0.000 0.168 182 Q C -0.105 175.931 176.000 0.060 0.000 1.047 182 Q CA -0.528 55.313 55.803 0.064 0.000 1.102 182 Q CB 0.765 29.510 28.738 0.011 0.000 1.458 182 Q HN -0.067 nan 8.270 nan 0.000 0.561 183 R N 0.088 120.588 120.500 -0.001 0.000 2.725 183 R HA 0.367 4.706 4.340 -0.001 0.000 0.277 183 R C 0.910 177.168 176.300 -0.070 0.000 0.987 183 R CA -0.379 55.716 56.100 -0.009 0.000 0.901 183 R CB 0.915 31.227 30.300 0.018 0.000 1.207 183 R HN 0.628 nan 8.270 nan 0.000 0.463 184 I N 0.869 121.397 120.570 -0.070 0.000 2.133 184 I HA -0.086 4.083 4.170 -0.001 0.000 0.238 184 I C 0.508 176.580 176.117 -0.075 0.000 1.074 184 I CA 1.443 62.685 61.300 -0.096 0.000 1.342 184 I CB 0.155 38.114 38.000 -0.068 0.000 1.053 184 I HN 0.194 nan 8.210 nan 0.000 0.404 185 L N 0.853 122.048 121.223 -0.046 0.000 2.406 185 L HA 0.272 4.611 4.340 -0.001 0.000 0.272 185 L C -1.283 175.574 176.870 -0.021 0.000 0.980 185 L CA -0.947 53.873 54.840 -0.034 0.000 0.831 185 L CB 1.710 43.753 42.059 -0.028 0.000 1.253 185 L HN 0.046 nan 8.230 nan 0.000 0.406 186 D N 4.008 124.396 120.400 -0.020 0.000 8.176 186 D HA -0.149 4.490 4.640 -0.001 0.000 0.129 186 D C -0.698 175.602 176.300 0.001 0.000 1.240 186 D CA 1.420 55.414 54.000 -0.009 0.000 0.870 186 D CB -0.121 40.673 40.800 -0.010 0.000 1.709 186 D HN 0.231 nan 8.370 nan 0.000 0.979 187 L N 2.725 123.956 121.223 0.013 0.000 2.376 187 L HA 0.511 4.851 4.340 -0.001 0.000 0.258 187 L C -2.020 174.875 176.870 0.043 0.000 1.013 187 L CA -2.223 52.630 54.840 0.020 0.000 0.822 187 L CB 2.152 44.222 42.059 0.019 0.000 1.388 187 L HN 0.083 nan 8.230 nan 0.000 0.413 191 K N 0.692 121.180 120.400 0.147 0.000 2.209 191 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 191 K C 0.325 177.044 176.600 0.198 0.000 1.048 191 K CA 1.014 57.381 56.287 0.133 0.000 0.940 191 K CB 0.201 32.736 32.500 0.058 0.000 0.729 191 K HN 0.262 nan 8.250 nan 0.000 0.451 192 D N 0.954 121.586 120.400 0.387 0.000 2.412 192 D HA 0.084 4.724 4.640 -0.001 0.000 0.224 192 D C 0.866 177.141 176.300 -0.041 0.000 1.093 192 D CA -0.176 53.862 54.000 0.063 0.000 0.850 192 D CB 0.929 41.680 40.800 -0.081 0.000 1.046 192 D HN -0.055 nan 8.370 nan 0.000 0.507 193 L N 3.494 124.711 121.223 -0.010 0.000 2.353 193 L HA -0.121 4.219 4.340 -0.001 0.000 0.220 193 L C 2.385 179.221 176.870 -0.056 0.000 1.133 193 L CA 0.662 55.492 54.840 -0.017 0.000 0.798 193 L CB -0.123 41.934 42.059 -0.003 0.000 0.922 193 L HN 0.288 nan 8.230 nan 0.000 0.445 194 R N 0.075 120.522 120.500 -0.089 0.000 2.080 194 R HA -0.011 4.328 4.340 -0.001 0.000 0.222 194 R C 2.124 178.333 176.300 -0.151 0.000 1.107 194 R CA 0.647 56.690 56.100 -0.095 0.000 0.980 194 R CB -0.336 29.916 30.300 -0.081 0.000 0.879 194 R HN 0.342 nan 8.270 nan 0.000 0.439 195 R N 0.887 121.215 120.500 -0.285 0.000 2.285 195 R HA 0.049 4.389 4.340 -0.001 0.000 0.213 195 R C 1.985 178.082 176.300 -0.339 0.000 1.068 195 R CA 0.729 56.573 56.100 -0.427 0.000 1.004 195 R CB -0.135 29.652 30.300 -0.854 0.000 0.873 195 R HN 0.182 nan 8.270 nan 0.000 0.467 196 A N 1.163 123.870 122.820 -0.188 0.000 2.067 196 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 196 A C 0.733 178.303 177.584 -0.024 0.000 1.158 196 A CA 0.689 52.720 52.037 -0.011 0.000 0.661 196 A CB 0.033 19.049 19.000 0.027 0.000 0.801 196 A HN 0.028 nan 8.150 nan 0.000 0.452 197 R N -0.166 120.302 120.500 -0.053 0.000 2.490 197 R HA 0.465 4.804 4.340 -0.001 0.000 0.278 197 R C 0.281 176.552 176.300 -0.049 0.000 1.069 197 R CA 0.165 56.240 56.100 -0.041 0.000 1.080 197 R CB -0.106 30.170 30.300 -0.039 0.000 1.030 197 R HN 0.230 nan 8.270 nan 0.000 0.491 198 A N 2.083 124.876 122.820 -0.045 0.000 2.547 198 A HA 0.062 4.381 4.320 -0.001 0.000 0.269 198 A C 1.484 179.020 177.584 -0.080 0.000 1.041 198 A CA 0.859 52.858 52.037 -0.063 0.000 0.855 198 A CB -0.309 18.661 19.000 -0.050 0.000 0.934 198 A HN 0.863 nan 8.150 nan 0.000 0.521 199 A N 3.367 126.106 122.820 -0.135 0.000 1.902 199 A HA 0.135 4.454 4.320 -0.001 0.000 0.217 199 A C 2.167 179.667 177.584 -0.141 0.000 1.181 199 A CA 1.955 53.892 52.037 -0.165 0.000 0.623 199 A CB -0.495 18.297 19.000 -0.345 0.000 0.818 199 A HN 1.829 nan 8.150 nan 0.000 0.443 200 A N -1.379 121.319 122.820 -0.203 0.000 2.251 200 A HA 0.199 4.519 4.320 -0.001 0.000 0.209 200 A C 1.536 179.120 177.584 0.001 0.000 1.187 200 A CA 0.666 52.660 52.037 -0.071 0.000 0.823 200 A CB -0.083 18.855 19.000 -0.104 0.000 0.846 200 A HN 0.378 nan 8.150 nan 0.000 0.486 201 E N -0.545 119.646 120.200 -0.015 0.000 2.447 201 E HA 0.196 4.546 4.350 -0.001 0.000 0.204 201 E C -0.239 176.366 176.600 0.008 0.000 0.977 201 E CA 0.359 56.757 56.400 -0.003 0.000 0.950 201 E CB 0.632 30.322 29.700 -0.016 0.000 0.975 201 E HN 0.374 nan 8.360 nan 0.000 0.496 202 S N -0.123 115.584 115.700 0.012 0.000 2.627 202 S HA 0.525 4.994 4.470 -0.001 0.000 0.283 202 S C -0.239 174.378 174.600 0.028 0.000 1.127 202 S CA -0.666 57.543 58.200 0.014 0.000 0.863 202 S CB 1.792 64.992 63.200 0.000 0.000 1.121 202 S HN -0.015 nan 8.310 nan 0.000 0.479 203 I N 2.067 122.650 120.570 0.022 0.000 2.396 203 I HA 0.329 4.499 4.170 -0.001 0.000 0.289 203 I C -0.734 175.389 176.117 0.011 0.000 1.056 203 I CA 0.189 61.503 61.300 0.024 0.000 1.365 203 I CB 0.309 38.320 38.000 0.019 0.000 1.407 203 I HN 0.374 nan 8.210 nan 0.000 0.509 204 I N 8.842 129.418 120.570 0.011 0.000 2.437 204 I HA 0.316 4.486 4.170 -0.001 0.000 0.279 204 I C -2.433 173.675 176.117 -0.015 0.000 1.028 204 I CA -2.033 59.261 61.300 -0.009 0.000 1.142 204 I CB 1.433 39.421 38.000 -0.019 0.000 1.266 204 I HN 0.214 nan 8.210 nan 0.000 0.461 205 P HA 0.187 nan 4.420 nan 0.000 0.271 205 P C -0.148 177.131 177.300 -0.036 0.000 1.216 205 P CA 0.309 63.397 63.100 -0.019 0.000 0.776 205 P CB 1.168 32.858 31.700 -0.016 0.000 0.881 206 T N 0.095 114.627 114.554 -0.037 0.000 2.661 206 T HA 0.448 4.798 4.350 -0.001 0.000 0.305 206 T C -1.041 173.633 174.700 -0.043 0.000 1.535 206 T CA -0.372 61.697 62.100 -0.052 0.000 1.000 206 T CB 0.104 68.923 68.868 -0.081 0.000 1.811 206 T HN 0.377 nan 8.240 nan 0.000 0.471 207 T N 0.141 114.666 114.554 -0.048 0.000 2.913 207 T HA 0.612 4.962 4.350 -0.001 0.000 0.287 207 T C -0.073 174.598 174.700 -0.049 0.000 1.008 207 T CA -0.449 61.629 62.100 -0.038 0.000 1.067 207 T CB 1.219 70.071 68.868 -0.027 0.000 0.996 207 T HN 0.700 nan 8.240 nan 0.000 0.513 208 T N 0.273 114.809 114.554 -0.030 0.000 2.879 208 T HA 0.549 4.898 4.350 -0.001 0.000 0.290 208 T C 1.456 176.146 174.700 -0.016 0.000 0.993 208 T CA -0.094 61.993 62.100 -0.022 0.000 0.975 208 T CB 0.882 69.755 68.868 0.009 0.000 0.981 208 T HN 0.842 nan 8.240 nan 0.000 0.439 209 G N 2.490 111.281 108.800 -0.014 0.000 2.479 209 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.220 209 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.220 209 G C 1.598 176.490 174.900 -0.014 0.000 1.115 209 G CA 0.875 45.968 45.100 -0.011 0.000 0.757 209 G HN 0.952 nan 8.290 nan 0.000 0.560 210 A N 0.459 123.269 122.820 -0.017 0.000 2.067 210 A HA 0.542 4.861 4.320 -0.001 0.000 0.219 210 A C 1.787 179.345 177.584 -0.043 0.000 1.158 210 A CA 1.041 53.055 52.037 -0.038 0.000 0.661 210 A CB -0.371 18.598 19.000 -0.052 0.000 0.801 210 A HN 0.838 nan 8.150 nan 0.000 0.452 211 A N -0.203 122.599 122.820 -0.030 0.000 2.491 211 A HA 0.433 4.752 4.320 -0.001 0.000 0.261 211 A C 1.032 178.596 177.584 -0.033 0.000 1.101 211 A CA 0.637 52.656 52.037 -0.031 0.000 0.772 211 A CB -0.335 18.652 19.000 -0.021 0.000 1.043 211 A HN 0.552 nan 8.150 nan 0.000 0.501 212 K N 0.448 120.824 120.400 -0.041 0.000 3.495 212 K HA -0.328 3.992 4.320 -0.001 0.000 0.288 212 K C 1.368 177.944 176.600 -0.041 0.000 0.908 212 K CA 1.611 57.874 56.287 -0.039 0.000 1.231 212 K CB -1.869 30.614 32.500 -0.028 0.000 1.399 212 K HN 1.049 nan 8.250 nan 0.000 0.465 213 A N 1.242 124.039 122.820 -0.039 0.000 2.119 213 A HA 0.061 4.380 4.320 -0.001 0.000 0.217 213 A C 2.071 179.626 177.584 -0.049 0.000 1.153 213 A CA 1.460 53.477 52.037 -0.035 0.000 0.692 213 A CB -0.103 18.883 19.000 -0.023 0.000 0.799 213 A HN 0.135 nan 8.150 nan 0.000 0.458 214 V N -0.159 119.714 119.914 -0.069 0.000 2.490 214 V HA -0.275 3.845 4.120 -0.001 0.000 0.250 214 V C 2.959 179.006 176.094 -0.080 0.000 1.061 214 V CA 1.729 63.976 62.300 -0.089 0.000 1.064 214 V CB -0.992 30.756 31.823 -0.126 0.000 0.670 214 V HN 0.613 nan 8.190 nan 0.000 0.461 215 A N -0.405 122.373 122.820 -0.071 0.000 2.019 215 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 215 A C 2.165 179.721 177.584 -0.047 0.000 1.164 215 A CA 1.431 53.430 52.037 -0.063 0.000 0.644 215 A CB -0.445 18.522 19.000 -0.055 0.000 0.805 215 A HN 0.532 nan 8.150 nan 0.000 0.449 216 L N -0.382 120.816 121.223 -0.040 0.000 2.131 216 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 216 L C 2.356 179.206 176.870 -0.033 0.000 1.092 216 L CA 1.574 56.395 54.840 -0.032 0.000 0.759 216 L CB -0.301 41.742 42.059 -0.026 0.000 0.903 216 L HN 0.496 nan 8.230 nan 0.000 0.435 217 V N -4.516 115.373 119.914 -0.041 0.000 3.621 217 V HA 0.186 4.305 4.120 -0.001 0.000 0.263 217 V C 0.884 176.954 176.094 -0.040 0.000 1.272 217 V CA 0.008 62.284 62.300 -0.040 0.000 1.080 217 V CB 0.357 32.152 31.823 -0.046 0.000 0.816 217 V HN 0.186 nan 8.190 nan 0.000 0.451 218 L N 1.259 122.450 121.223 -0.052 0.000 2.529 218 L HA 0.457 4.796 4.340 -0.001 0.000 0.246 218 L C -1.894 174.938 176.870 -0.063 0.000 1.394 218 L CA -1.356 53.451 54.840 -0.055 0.000 0.906 218 L CB 1.742 43.752 42.059 -0.082 0.000 1.170 218 L HN 0.038 nan 8.230 nan 0.000 0.501 219 P HA -0.215 nan 4.420 nan 0.000 0.217 219 P C 1.081 178.354 177.300 -0.045 0.000 1.148 219 P CA 1.345 64.424 63.100 -0.035 0.000 0.834 219 P CB 0.325 32.016 31.700 -0.015 0.000 0.783 220 E N -0.923 119.250 120.200 -0.045 0.000 2.333 220 E HA -0.097 4.253 4.350 -0.001 0.000 0.198 220 E C 1.319 177.821 176.600 -0.163 0.000 1.007 220 E CA 0.613 56.983 56.400 -0.051 0.000 0.845 220 E CB -0.389 29.340 29.700 0.049 0.000 0.766 220 E HN 0.331 nan 8.360 nan 0.000 0.507 221 L N 0.702 121.803 121.223 -0.203 0.000 2.628 221 L HA 0.118 4.457 4.340 -0.001 0.000 0.229 221 L C 0.768 177.563 176.870 -0.126 0.000 1.137 221 L CA -0.242 54.464 54.840 -0.225 0.000 0.909 221 L CB -0.015 41.891 42.059 -0.255 0.000 1.137 221 L HN -0.080 nan 8.230 nan 0.000 0.470 222 K N 1.083 121.430 120.400 -0.087 0.000 2.511 222 K HA 0.073 4.392 4.320 -0.001 0.000 0.280 222 K C 1.275 177.845 176.600 -0.050 0.000 1.008 222 K CA 1.002 57.254 56.287 -0.058 0.000 1.050 222 K CB 0.295 32.772 32.500 -0.039 0.000 0.889 222 K HN 0.249 nan 8.250 nan 0.000 0.484 223 G N 3.560 112.335 108.800 -0.043 0.000 2.175 223 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.265 223 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.265 223 G C 0.577 175.455 174.900 -0.036 0.000 0.979 223 G CA 0.874 45.954 45.100 -0.033 0.000 0.663 223 G HN 0.754 nan 8.290 nan 0.000 0.533 224 K N -0.875 119.494 120.400 -0.052 0.000 2.361 224 K HA 0.426 4.746 4.320 -0.001 0.000 0.194 224 K C 0.782 177.353 176.600 -0.049 0.000 1.032 224 K CA 0.287 56.543 56.287 -0.051 0.000 1.048 224 K CB 0.466 32.920 32.500 -0.077 0.000 0.842 224 K HN 0.412 nan 8.250 nan 0.000 0.526 225 L N 0.280 121.471 121.223 -0.054 0.000 2.371 225 L HA 0.447 4.787 4.340 -0.001 0.000 0.262 225 L C -0.590 176.256 176.870 -0.039 0.000 1.006 225 L CA -1.102 53.709 54.840 -0.050 0.000 0.818 225 L CB 1.780 43.796 42.059 -0.072 0.000 1.354 225 L HN -0.088 nan 8.230 nan 0.000 0.415 226 N N -0.407 118.274 118.700 -0.032 0.000 3.116 226 N HA 0.822 5.561 4.740 -0.001 0.000 0.244 226 N C -1.135 174.363 175.510 -0.020 0.000 1.485 226 N CA 0.254 53.289 53.050 -0.025 0.000 0.884 226 N CB 2.604 41.080 38.487 -0.019 0.000 1.415 226 N HN 0.857 nan 8.380 nan 0.000 0.524 227 G N -0.455 108.336 108.800 -0.015 0.000 2.321 227 G HA2 0.524 4.484 3.960 -0.001 0.000 0.296 227 G HA3 0.524 4.484 3.960 -0.001 0.000 0.296 227 G C -1.541 173.355 174.900 -0.007 0.000 1.287 227 G CA -0.092 45.003 45.100 -0.009 0.000 0.846 227 G HN 0.752 nan 8.290 nan 0.000 0.508 228 M N -1.511 118.089 119.600 -0.000 0.000 2.843 228 M HA 0.909 5.388 4.480 -0.001 0.000 0.273 228 M C -0.823 175.483 176.300 0.010 0.000 1.286 228 M CA -1.013 54.287 55.300 -0.001 0.000 0.807 228 M CB 1.703 34.301 32.600 -0.004 0.000 1.684 228 M HN 1.744 nan 8.290 nan 0.000 0.458 229 A N 1.262 124.083 122.820 0.002 0.000 2.386 229 A HA 0.946 5.266 4.320 -0.001 0.000 0.308 229 A C -1.064 176.526 177.584 0.009 0.000 1.128 229 A CA -0.848 51.197 52.037 0.015 0.000 0.789 229 A CB 2.044 21.029 19.000 -0.026 0.000 1.325 229 A HN 0.847 nan 8.150 nan 0.000 0.437 230 M N 2.387 122.006 119.600 0.032 0.000 2.060 230 M HA 0.312 4.792 4.480 -0.001 0.000 0.275 230 M C -0.770 175.562 176.300 0.053 0.000 0.919 230 M CA -0.397 54.920 55.300 0.028 0.000 0.970 230 M CB 1.165 33.781 32.600 0.027 0.000 1.670 230 M HN 0.627 nan 8.290 nan 0.000 0.440 231 R N 2.028 122.550 120.500 0.038 0.000 2.438 231 R HA 0.634 4.973 4.340 -0.001 0.000 0.287 231 R C -0.059 176.295 176.300 0.091 0.000 1.077 231 R CA -0.162 55.983 56.100 0.076 0.000 1.034 231 R CB 0.922 31.249 30.300 0.046 0.000 0.993 231 R HN 0.598 nan 8.270 nan 0.000 0.459 232 V N 0.279 120.265 119.914 0.120 0.000 3.141 232 V HA 0.582 4.702 4.120 -0.001 0.000 0.312 232 V C -2.513 173.689 176.094 0.180 0.000 1.157 232 V CA -2.567 59.800 62.300 0.112 0.000 1.041 232 V CB 2.583 34.448 31.823 0.069 0.000 1.071 232 V HN 0.444 nan 8.190 nan 0.000 0.441 233 P HA 0.261 nan 4.420 nan 0.000 0.225 233 P C -0.383 177.013 177.300 0.160 0.000 1.768 233 P CA 0.371 63.635 63.100 0.272 0.000 0.943 233 P CB -0.647 31.153 31.700 0.167 0.000 1.936 234 T N -2.910 111.619 114.554 -0.041 0.000 2.893 234 T HA 0.478 4.828 4.350 -0.001 0.000 0.291 234 T C -2.402 171.867 174.700 -0.718 0.000 1.028 234 T CA -2.420 59.548 62.100 -0.219 0.000 0.995 234 T CB 2.564 71.352 68.868 -0.134 0.000 1.051 234 T HN -0.151 nan 8.240 nan 0.000 0.470 235 P HA 0.207 nan 4.420 nan 0.000 0.245 235 P C -0.177 176.842 177.300 -0.469 0.000 1.203 235 P CA 0.285 62.888 63.100 -0.828 0.000 0.792 235 P CB 0.170 31.682 31.700 -0.313 0.000 0.997 236 N N -1.181 117.320 118.700 -0.333 0.000 2.935 236 N HA 0.348 5.087 4.740 -0.001 0.000 0.248 236 N C -1.926 173.464 175.510 -0.200 0.000 1.276 236 N CA -0.303 52.610 53.050 -0.228 0.000 0.906 236 N CB 1.234 39.620 38.487 -0.169 0.000 1.564 236 N HN -0.284 nan 8.380 nan 0.000 0.500 237 V N 0.177 119.961 119.914 -0.217 0.000 3.256 237 V HA -0.019 4.101 4.120 -0.001 0.000 0.469 237 V C -0.804 175.100 176.094 -0.316 0.000 0.682 237 V CA -0.061 62.114 62.300 -0.208 0.000 2.010 237 V CB -1.255 30.524 31.823 -0.072 0.000 2.471 237 V HN 0.819 nan 8.190 nan 0.000 0.498 238 S N 1.944 117.317 115.700 -0.544 0.000 2.697 238 S HA 0.928 5.397 4.470 -0.001 0.000 0.289 238 S C -0.733 173.600 174.600 -0.445 0.000 1.149 238 S CA -0.311 57.487 58.200 -0.669 0.000 0.850 238 S CB 2.560 64.971 63.200 -1.315 0.000 1.151 238 S HN 1.805 nan 8.310 nan 0.000 0.491 239 V N 1.557 121.361 119.914 -0.183 0.000 2.711 239 V HA 0.593 4.712 4.120 -0.001 0.000 0.304 239 V C -1.345 174.781 176.094 0.052 0.000 1.097 239 V CA -0.433 61.778 62.300 -0.148 0.000 0.906 239 V CB 1.740 33.127 31.823 -0.728 0.000 1.015 239 V HN 0.700 nan 8.190 nan 0.000 0.427 240 V N 5.349 125.338 119.914 0.124 0.000 2.509 240 V HA 0.495 4.615 4.120 -0.001 0.000 0.284 240 V C -0.409 175.686 176.094 0.002 0.000 1.047 240 V CA -0.180 62.184 62.300 0.107 0.000 0.952 240 V CB 1.798 33.709 31.823 0.146 0.000 0.988 240 V HN 0.967 nan 8.190 nan 0.000 0.469 241 D N 4.485 124.893 120.400 0.014 0.000 2.454 241 D HA 0.366 5.006 4.640 -0.001 0.000 0.247 241 D C -1.026 175.300 176.300 0.043 0.000 1.129 241 D CA -0.383 53.607 54.000 -0.017 0.000 0.877 241 D CB 1.399 42.171 40.800 -0.047 0.000 1.082 241 D HN 0.328 nan 8.370 nan 0.000 0.537 242 L N 4.207 125.490 121.223 0.099 0.000 2.295 242 L HA 0.617 4.957 4.340 -0.001 0.000 0.285 242 L C -1.408 175.508 176.870 0.076 0.000 1.035 242 L CA -0.582 54.328 54.840 0.118 0.000 0.806 242 L CB 1.747 43.957 42.059 0.252 0.000 1.214 242 L HN 0.189 nan 8.230 nan 0.000 0.426 243 V N 5.372 125.314 119.914 0.046 0.000 2.378 243 V HA 0.890 5.010 4.120 -0.001 0.000 0.288 243 V C -0.032 176.082 176.094 0.034 0.000 1.016 243 V CA -0.100 62.219 62.300 0.031 0.000 0.840 243 V CB 1.028 32.859 31.823 0.013 0.000 0.994 243 V HN 1.010 nan 8.190 nan 0.000 0.431 244 A N 4.194 127.039 122.820 0.042 0.000 2.454 244 A HA 0.874 5.193 4.320 -0.001 0.000 0.302 244 A C -0.781 176.824 177.584 0.036 0.000 1.079 244 A CA -0.690 51.373 52.037 0.043 0.000 0.731 244 A CB 1.684 20.726 19.000 0.069 0.000 1.299 244 A HN 0.597 nan 8.150 nan 0.000 0.413 245 E N 1.204 121.425 120.200 0.034 0.000 2.197 245 E HA 0.516 4.866 4.350 -0.001 0.000 0.281 245 E C -0.890 175.741 176.600 0.051 0.000 0.995 245 E CA -0.133 56.285 56.400 0.030 0.000 0.808 245 E CB 1.424 31.138 29.700 0.024 0.000 1.093 245 E HN 0.557 nan 8.360 nan 0.000 0.394 246 L N 1.797 123.049 121.223 0.048 0.000 2.332 246 L HA 0.333 4.672 4.340 -0.001 0.000 0.269 246 L C 1.542 178.454 176.870 0.069 0.000 1.016 246 L CA -0.605 54.283 54.840 0.080 0.000 0.809 246 L CB 1.060 43.160 42.059 0.069 0.000 1.280 246 L HN 0.498 nan 8.230 nan 0.000 0.447 247 E N 0.185 120.442 120.200 0.095 0.000 2.051 247 E HA 0.005 4.355 4.350 -0.001 0.000 0.189 247 E C -0.123 176.514 176.600 0.062 0.000 0.979 247 E CA 0.787 57.230 56.400 0.071 0.000 0.803 247 E CB 0.343 30.084 29.700 0.068 0.000 0.761 247 E HN 0.370 nan 8.360 nan 0.000 0.451 248 K N 1.756 122.212 120.400 0.094 0.000 2.144 248 K HA 0.146 4.465 4.320 -0.001 0.000 0.270 248 K C -0.233 176.380 176.600 0.022 0.000 1.005 248 K CA -0.236 56.100 56.287 0.083 0.000 0.932 248 K CB 1.397 33.999 32.500 0.170 0.000 1.021 248 K HN 0.016 nan 8.250 nan 0.000 0.462 249 E N 1.927 122.128 120.200 0.002 0.000 2.344 249 E HA 0.163 4.512 4.350 -0.001 0.000 0.270 249 E C -0.597 175.951 176.600 -0.087 0.000 1.021 249 E CA -0.588 55.789 56.400 -0.038 0.000 0.887 249 E CB 0.722 30.410 29.700 -0.020 0.000 0.997 249 E HN 0.384 nan 8.360 nan 0.000 0.429 250 V N 0.894 120.716 119.914 -0.155 0.000 3.160 250 V HA 0.736 4.856 4.120 -0.001 0.000 0.310 250 V C -0.208 175.789 176.094 -0.163 0.000 1.181 250 V CA -0.309 61.847 62.300 -0.241 0.000 1.047 250 V CB 1.499 32.982 31.823 -0.567 0.000 1.068 250 V HN 0.834 nan 8.190 nan 0.000 0.441 251 T N -1.677 112.790 114.554 -0.145 0.000 2.949 251 T HA 0.599 4.949 4.350 -0.001 0.000 0.287 251 T C 0.868 175.510 174.700 -0.096 0.000 1.034 251 T CA -0.017 62.029 62.100 -0.090 0.000 1.018 251 T CB 1.563 70.402 68.868 -0.048 0.000 1.135 251 T HN 0.707 nan 8.240 nan 0.000 0.532 252 V N 1.290 121.170 119.914 -0.056 0.000 2.287 252 V HA -0.145 3.975 4.120 -0.001 0.000 0.248 252 V C 2.718 178.808 176.094 -0.006 0.000 1.053 252 V CA 2.206 64.485 62.300 -0.034 0.000 1.027 252 V CB -1.079 30.735 31.823 -0.016 0.000 0.646 252 V HN 0.917 nan 8.190 nan 0.000 0.447 253 E N 0.144 120.345 120.200 0.002 0.000 2.130 253 E HA -0.242 4.107 4.350 -0.001 0.000 0.196 253 E C 2.155 178.775 176.600 0.033 0.000 0.998 253 E CA 1.660 58.075 56.400 0.024 0.000 0.806 253 E CB -0.277 29.434 29.700 0.018 0.000 0.738 253 E HN 0.702 nan 8.360 nan 0.000 0.459 254 E N -0.263 119.944 120.200 0.012 0.000 2.072 254 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 254 E C 2.091 178.768 176.600 0.129 0.000 0.982 254 E CA 0.968 57.400 56.400 0.054 0.000 0.803 254 E CB 0.053 29.759 29.700 0.011 0.000 0.755 254 E HN 0.050 nan 8.360 nan 0.000 0.453 255 V N 1.732 121.651 119.914 0.008 0.000 2.261 255 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 255 V C 1.830 178.031 176.094 0.177 0.000 1.047 255 V CA 2.070 64.427 62.300 0.094 0.000 1.015 255 V CB -0.652 31.146 31.823 -0.043 0.000 0.642 255 V HN 0.290 nan 8.190 nan 0.000 0.446 256 N N 0.045 118.826 118.700 0.134 0.000 2.166 256 N HA -0.164 4.575 4.740 -0.001 0.000 0.186 256 N C 1.903 177.456 175.510 0.073 0.000 1.019 256 N CA 1.169 54.346 53.050 0.212 0.000 0.856 256 N CB -0.265 38.374 38.487 0.254 0.000 0.993 256 N HN 0.496 nan 8.380 nan 0.000 0.426 257 A N 1.075 123.920 122.820 0.042 0.000 1.933 257 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 257 A C 2.295 179.858 177.584 -0.035 0.000 1.175 257 A CA 1.650 53.667 52.037 -0.034 0.000 0.628 257 A CB -0.704 18.304 19.000 0.013 0.000 0.814 257 A HN 0.360 nan 8.150 nan 0.000 0.444 258 A N -0.267 122.597 122.820 0.073 0.000 1.898 258 A HA 0.017 4.337 4.320 -0.001 0.000 0.216 258 A C 2.166 179.761 177.584 0.017 0.000 1.181 258 A CA 1.379 53.449 52.037 0.054 0.000 0.620 258 A CB -0.559 18.520 19.000 0.132 0.000 0.819 258 A HN 0.461 nan 8.150 nan 0.000 0.442 259 L N -0.650 120.611 121.223 0.063 0.000 2.017 259 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 259 L C 2.653 179.492 176.870 -0.052 0.000 1.073 259 L CA 1.965 56.852 54.840 0.079 0.000 0.745 259 L CB -0.460 41.719 42.059 0.199 0.000 0.894 259 L HN 0.451 nan 8.230 nan 0.000 0.432 260 K N 0.332 120.504 120.400 -0.380 0.000 2.063 260 K HA -0.213 4.107 4.320 -0.001 0.000 0.208 260 K C 2.144 178.590 176.600 -0.257 0.000 1.048 260 K CA 1.446 57.330 56.287 -0.672 0.000 0.928 260 K CB -0.103 31.761 32.500 -1.060 0.000 0.713 260 K HN 0.276 nan 8.250 nan 0.000 0.442 261 A N 0.990 123.709 122.820 -0.169 0.000 1.902 261 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 261 A C 2.323 179.875 177.584 -0.053 0.000 1.181 261 A CA 1.979 53.961 52.037 -0.091 0.000 0.623 261 A CB -0.839 18.121 19.000 -0.066 0.000 0.818 261 A HN 0.493 nan 8.150 nan 0.000 0.443 262 A N -0.288 122.511 122.820 -0.035 0.000 1.930 262 A HA 0.194 4.513 4.320 -0.001 0.000 0.217 262 A C 2.477 180.068 177.584 0.012 0.000 1.175 262 A CA 1.971 54.005 52.037 -0.005 0.000 0.627 262 A CB -0.934 18.076 19.000 0.017 0.000 0.815 262 A HN 1.058 nan 8.150 nan 0.000 0.443 263 A N -0.323 122.509 122.820 0.020 0.000 1.933 263 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 263 A C 1.877 179.480 177.584 0.031 0.000 1.175 263 A CA 1.637 53.703 52.037 0.050 0.000 0.628 263 A CB -0.381 18.679 19.000 0.100 0.000 0.814 263 A HN 0.625 nan 8.150 nan 0.000 0.444 264 E N -0.979 119.221 120.200 0.000 0.000 2.385 264 E HA 0.139 4.488 4.350 -0.001 0.000 0.194 264 E C 1.493 178.092 176.600 -0.002 0.000 1.013 264 E CA 0.247 56.646 56.400 -0.001 0.000 0.866 264 E CB 0.151 29.839 29.700 -0.020 0.000 0.832 264 E HN 0.584 nan 8.360 nan 0.000 0.500 265 G N 1.422 110.219 108.800 -0.005 0.000 3.345 265 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.202 265 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.202 265 G C 0.880 175.781 174.900 0.001 0.000 1.740 265 G CA 0.193 45.290 45.100 -0.005 0.000 0.806 265 G HN 0.194 nan 8.290 nan 0.000 0.718 266 E N 0.057 120.255 120.200 -0.002 0.000 2.147 266 E HA -0.146 4.204 4.350 -0.001 0.000 0.199 266 E C 1.821 178.424 176.600 0.005 0.000 1.005 266 E CA 1.182 57.582 56.400 -0.000 0.000 0.810 266 E CB -0.275 29.421 29.700 -0.006 0.000 0.736 266 E HN 0.296 nan 8.360 nan 0.000 0.460 267 L N 0.745 121.975 121.223 0.012 0.000 2.818 267 L HA 0.192 4.531 4.340 -0.001 0.000 0.243 267 L C 0.668 177.555 176.870 0.029 0.000 1.185 267 L CA -0.482 54.371 54.840 0.021 0.000 0.988 267 L CB 0.230 42.309 42.059 0.033 0.000 1.292 267 L HN 0.007 nan 8.230 nan 0.000 0.519 268 K N 0.641 121.056 120.400 0.025 0.000 2.484 268 K HA 0.162 4.481 4.320 -0.001 0.000 0.280 268 K C 1.248 177.865 176.600 0.029 0.000 1.013 268 K CA 1.160 57.465 56.287 0.030 0.000 1.029 268 K CB 0.317 32.830 32.500 0.022 0.000 0.902 268 K HN 0.230 nan 8.250 nan 0.000 0.481 269 G N 3.671 112.492 108.800 0.036 0.000 2.241 269 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.244 269 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.244 269 G C 0.561 175.482 174.900 0.035 0.000 0.998 269 G CA 0.225 45.344 45.100 0.031 0.000 0.621 269 G HN 0.534 nan 8.290 nan 0.000 0.519 270 I N -0.586 120.008 120.570 0.039 0.000 3.136 270 I HA 0.433 4.602 4.170 -0.001 0.000 0.262 270 I C 0.965 177.123 176.117 0.068 0.000 1.132 270 I CA 0.408 61.733 61.300 0.041 0.000 1.450 270 I CB -0.563 37.450 38.000 0.022 0.000 1.315 270 I HN 0.244 nan 8.210 nan 0.000 0.460 271 L N 1.179 122.448 121.223 0.077 0.000 2.317 271 L HA 0.751 5.090 4.340 -0.001 0.000 0.281 271 L C -0.306 176.633 176.870 0.115 0.000 1.024 271 L CA -0.199 54.706 54.840 0.109 0.000 0.810 271 L CB 1.317 43.447 42.059 0.118 0.000 1.240 271 L HN 0.164 nan 8.230 nan 0.000 0.427 272 A N 4.028 126.932 122.820 0.140 0.000 2.435 272 A HA 0.719 5.039 4.320 -0.001 0.000 0.296 272 A C -2.026 175.692 177.584 0.224 0.000 1.147 272 A CA -0.479 51.657 52.037 0.164 0.000 0.775 272 A CB 1.181 20.273 19.000 0.154 0.000 1.340 272 A HN 0.746 nan 8.150 nan 0.000 0.427 273 Y N 0.521 120.866 120.300 0.075 0.000 2.354 273 Y HA 0.596 5.146 4.550 -0.000 0.000 0.330 273 Y C -0.345 175.605 175.900 0.084 0.000 1.011 273 Y CA -0.227 57.913 58.100 0.066 0.000 1.099 273 Y CB 1.900 40.387 38.460 0.044 0.000 1.179 273 Y HN 0.754 nan 8.280 nan 0.000 0.442 274 S N 4.405 119.929 115.700 -0.293 0.000 2.502 274 S HA 0.392 4.862 4.470 -0.001 0.000 0.304 274 S C -0.406 174.008 174.600 -0.310 0.000 1.097 274 S CA -0.568 57.532 58.200 -0.166 0.000 1.045 274 S CB 1.231 64.468 63.200 0.061 0.000 1.019 274 S HN 0.894 nan 8.310 nan 0.000 0.481 275 E N 2.126 122.230 120.200 -0.161 0.000 2.499 275 E HA 0.158 4.508 4.350 -0.001 0.000 0.199 275 E C -0.332 176.250 176.600 -0.030 0.000 1.016 275 E CA -0.106 56.233 56.400 -0.102 0.000 0.933 275 E CB 0.476 30.171 29.700 -0.007 0.000 1.050 275 E HN 0.607 nan 8.360 nan 0.000 0.462 276 E N 2.034 122.224 120.200 -0.017 0.000 2.277 276 E HA 0.163 4.513 4.350 -0.001 0.000 0.274 276 E C -2.248 174.366 176.600 0.025 0.000 1.022 276 E CA -2.110 54.287 56.400 -0.005 0.000 0.853 276 E CB 1.216 30.898 29.700 -0.030 0.000 1.086 276 E HN -0.033 nan 8.360 nan 0.000 0.397 277 P HA 0.226 nan 4.420 nan 0.000 0.232 277 P C -0.305 177.022 177.300 0.045 0.000 1.814 277 P CA 0.054 63.184 63.100 0.050 0.000 1.085 277 P CB -0.023 31.695 31.700 0.030 0.000 1.901 278 L N 1.934 123.200 121.223 0.071 0.000 2.448 278 L HA 0.652 4.992 4.340 -0.001 0.000 0.258 278 L C 0.984 177.853 176.870 -0.001 0.000 1.104 278 L CA -1.168 53.653 54.840 -0.031 0.000 0.800 278 L CB 1.250 43.204 42.059 -0.175 0.000 1.241 278 L HN 0.053 nan 8.230 nan 0.000 0.472 279 V N -3.233 116.573 119.914 -0.180 0.000 3.141 279 V HA 0.375 4.495 4.120 -0.001 0.000 0.312 279 V C 0.820 176.643 176.094 -0.451 0.000 1.157 279 V CA -0.049 62.159 62.300 -0.154 0.000 1.041 279 V CB 1.457 33.267 31.823 -0.022 0.000 1.071 279 V HN 0.896 nan 8.190 nan 0.000 0.441 280 S N 0.740 116.246 115.700 -0.323 0.000 2.380 280 S HA -0.232 4.237 4.470 -0.001 0.000 0.229 280 S C 1.770 176.245 174.600 -0.207 0.000 1.043 280 S CA 1.765 59.788 58.200 -0.295 0.000 1.038 280 S CB -0.737 62.505 63.200 0.069 0.000 0.872 280 S HN 0.822 nan 8.310 nan 0.000 0.456 281 R N 1.623 122.027 120.500 -0.160 0.000 2.127 281 R HA -0.055 4.284 4.340 -0.001 0.000 0.238 281 R C 1.647 177.833 176.300 -0.191 0.000 1.134 281 R CA 1.474 57.488 56.100 -0.143 0.000 0.975 281 R CB -1.109 29.123 30.300 -0.112 0.000 0.865 281 R HN 0.583 nan 8.270 nan 0.000 0.447 282 D N -0.472 119.756 120.400 -0.286 0.000 2.263 282 D HA -0.150 4.490 4.640 -0.001 0.000 0.208 282 D C 1.042 177.013 176.300 -0.548 0.000 0.971 282 D CA 1.083 54.834 54.000 -0.415 0.000 0.867 282 D CB -0.085 40.390 40.800 -0.543 0.000 0.929 282 D HN 0.324 nan 8.370 nan 0.000 0.492 283 Y N -0.032 120.068 120.300 -0.332 0.000 2.468 283 Y HA 0.116 4.665 4.550 -0.001 0.000 0.268 283 Y C 0.589 176.409 175.900 -0.133 0.000 1.177 283 Y CA -0.645 57.306 58.100 -0.248 0.000 1.265 283 Y CB -0.119 38.157 38.460 -0.307 0.000 1.103 283 Y HN -0.219 nan 8.280 nan 0.000 0.522 284 N N 0.806 119.484 118.700 -0.037 0.000 2.438 284 N HA 0.283 5.023 4.740 -0.001 0.000 0.267 284 N C 0.987 176.527 175.510 0.050 0.000 1.222 284 N CA 1.469 54.525 53.050 0.010 0.000 0.930 284 N CB 0.380 38.837 38.487 -0.051 0.000 1.083 284 N HN 0.481 nan 8.380 nan 0.000 0.476 285 G N 1.521 110.396 108.800 0.126 0.000 2.176 285 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.232 285 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.232 285 G C 0.181 175.065 174.900 -0.027 0.000 0.986 285 G CA 0.195 45.330 45.100 0.059 0.000 0.643 285 G HN 0.848 nan 8.290 nan 0.000 0.522 286 S N 0.845 116.553 115.700 0.013 0.000 2.537 286 S HA 0.437 4.906 4.470 -0.001 0.000 0.286 286 S C 1.779 176.350 174.600 -0.049 0.000 1.299 286 S CA 1.378 59.588 58.200 0.017 0.000 1.067 286 S CB 0.861 64.163 63.200 0.171 0.000 0.864 286 S HN 1.237 nan 8.310 nan 0.000 0.494 287 T N 1.905 116.375 114.554 -0.139 0.000 3.060 287 T HA 0.183 4.533 4.350 -0.001 0.000 0.249 287 T C 0.821 175.470 174.700 -0.085 0.000 1.079 287 T CA 0.298 62.222 62.100 -0.292 0.000 1.013 287 T CB -0.646 67.884 68.868 -0.563 0.000 0.975 287 T HN 0.675 nan 8.240 nan 0.000 0.518 288 V N -0.121 119.798 119.914 0.008 0.000 3.133 288 V HA 0.467 4.586 4.120 -0.001 0.000 0.305 288 V C 1.277 177.430 176.094 0.099 0.000 1.084 288 V CA -0.291 62.044 62.300 0.060 0.000 1.089 288 V CB 0.936 32.811 31.823 0.086 0.000 1.073 288 V HN 0.201 nan 8.190 nan 0.000 0.477 289 S N 0.568 116.325 115.700 0.095 0.000 2.446 289 S HA 0.140 4.609 4.470 -0.001 0.000 0.225 289 S C 0.829 175.504 174.600 0.126 0.000 1.016 289 S CA 1.033 59.297 58.200 0.107 0.000 0.943 289 S CB -0.061 63.175 63.200 0.061 0.000 0.786 289 S HN 1.045 nan 8.310 nan 0.000 0.508 290 S N 0.426 116.206 115.700 0.134 0.000 2.584 290 S HA 0.439 4.908 4.470 -0.001 0.000 0.280 290 S C -1.432 173.250 174.600 0.136 0.000 1.162 290 S CA -0.542 57.746 58.200 0.145 0.000 0.951 290 S CB 1.506 64.811 63.200 0.174 0.000 1.108 290 S HN 0.052 nan 8.310 nan 0.000 0.464 291 T N 5.452 120.073 114.554 0.113 0.000 2.864 291 T HA 0.416 4.766 4.350 -0.001 0.000 0.299 291 T C -0.166 174.556 174.700 0.036 0.000 1.011 291 T CA -0.527 61.642 62.100 0.115 0.000 0.975 291 T CB 0.415 69.405 68.868 0.203 0.000 0.962 291 T HN 0.545 nan 8.240 nan 0.000 0.448 292 I N 2.981 123.541 120.570 -0.016 0.000 2.598 292 I HA 0.067 4.236 4.170 -0.001 0.000 0.284 292 I C 0.820 176.853 176.117 -0.140 0.000 1.140 292 I CA -0.248 60.961 61.300 -0.153 0.000 1.420 292 I CB 0.086 38.031 38.000 -0.091 0.000 1.387 292 I HN 0.712 nan 8.210 nan 0.000 0.553 293 D N 5.242 125.547 120.400 -0.158 0.000 2.494 293 D HA 0.398 5.037 4.640 -0.001 0.000 0.217 293 D C 1.128 177.335 176.300 -0.154 0.000 1.153 293 D CA -0.140 53.827 54.000 -0.055 0.000 0.954 293 D CB 0.835 41.594 40.800 -0.068 0.000 1.034 293 D HN 0.630 nan 8.370 nan 0.000 0.518 294 A N 3.617 126.277 122.820 -0.267 0.000 1.978 294 A HA -0.142 4.178 4.320 -0.001 0.000 0.220 294 A C 2.011 179.531 177.584 -0.106 0.000 1.170 294 A CA 0.864 52.745 52.037 -0.260 0.000 0.636 294 A CB -0.434 18.232 19.000 -0.557 0.000 0.810 294 A HN 0.689 nan 8.150 nan 0.000 0.448 295 L N -0.446 120.731 121.223 -0.076 0.000 2.275 295 L HA -0.113 4.226 4.340 -0.001 0.000 0.215 295 L C 2.276 179.128 176.870 -0.030 0.000 1.119 295 L CA 1.213 56.035 54.840 -0.030 0.000 0.790 295 L CB -0.191 41.866 42.059 -0.004 0.000 0.919 295 L HN 0.299 nan 8.230 nan 0.000 0.443 296 S N -1.632 114.037 115.700 -0.052 0.000 2.528 296 S HA 0.004 4.473 4.470 -0.001 0.000 0.219 296 S C 0.876 175.438 174.600 -0.063 0.000 0.985 296 S CA 0.034 58.198 58.200 -0.061 0.000 0.914 296 S CB -0.061 63.079 63.200 -0.099 0.000 0.776 296 S HN 0.339 nan 8.310 nan 0.000 0.526 297 T N 4.666 119.184 114.554 -0.060 0.000 2.908 297 T HA 0.286 4.635 4.350 -0.001 0.000 0.301 297 T C -0.044 174.637 174.700 -0.032 0.000 1.019 297 T CA 0.537 62.609 62.100 -0.046 0.000 1.152 297 T CB -0.070 68.784 68.868 -0.024 0.000 0.966 297 T HN 0.391 nan 8.240 nan 0.000 0.540 298 M N 1.193 120.773 119.600 -0.033 0.000 2.531 298 M HA 0.849 5.328 4.480 -0.001 0.000 0.286 298 M C -1.637 174.643 176.300 -0.033 0.000 1.232 298 M CA -1.221 54.061 55.300 -0.029 0.000 0.877 298 M CB 2.084 34.669 32.600 -0.025 0.000 1.726 298 M HN 0.185 nan 8.290 nan 0.000 0.463 299 V N 2.102 121.995 119.914 -0.034 0.000 2.925 299 V HA 0.652 4.771 4.120 -0.001 0.000 0.311 299 V C -0.881 175.193 176.094 -0.032 0.000 1.104 299 V CA -0.578 61.697 62.300 -0.042 0.000 0.954 299 V CB 2.503 34.288 31.823 -0.063 0.000 1.022 299 V HN 0.832 nan 8.190 nan 0.000 0.427 300 I N 2.270 122.822 120.570 -0.029 0.000 2.465 300 I HA 0.482 4.652 4.170 -0.001 0.000 0.291 300 I C -0.114 175.989 176.117 -0.024 0.000 1.014 300 I CA -0.420 60.866 61.300 -0.022 0.000 1.093 300 I CB 1.934 39.924 38.000 -0.016 0.000 1.267 300 I HN 0.673 nan 8.210 nan 0.000 0.431 301 D N 4.417 124.805 120.400 -0.021 0.000 2.983 301 D HA -0.205 4.435 4.640 -0.001 0.000 0.225 301 D C 1.254 177.538 176.300 -0.026 0.000 1.174 301 D CA 1.687 55.675 54.000 -0.019 0.000 0.831 301 D CB -1.121 39.670 40.800 -0.014 0.000 1.104 301 D HN 1.135 nan 8.370 nan 0.000 0.421 302 G N -0.658 108.120 108.800 -0.038 0.000 2.205 302 G HA2 -0.433 3.527 3.960 -0.001 0.000 0.269 302 G HA3 -0.433 3.527 3.960 -0.001 0.000 0.269 302 G C 1.221 176.084 174.900 -0.061 0.000 0.977 302 G CA 1.296 46.363 45.100 -0.055 0.000 0.652 302 G HN 0.433 nan 8.290 nan 0.000 0.539 303 K N -1.315 119.060 120.400 -0.042 0.000 2.424 303 K HA 0.335 4.655 4.320 -0.001 0.000 0.198 303 K C 1.119 177.705 176.600 -0.023 0.000 1.190 303 K CA 0.170 56.439 56.287 -0.030 0.000 0.935 303 K CB 0.335 32.828 32.500 -0.013 0.000 1.087 303 K HN 0.518 nan 8.250 nan 0.000 0.524 304 M N 2.010 121.596 119.600 -0.022 0.000 2.180 304 M HA 0.264 4.744 4.480 -0.001 0.000 0.350 304 M C -1.163 175.124 176.300 -0.020 0.000 1.125 304 M CA -0.456 54.836 55.300 -0.012 0.000 1.031 304 M CB 1.439 34.034 32.600 -0.008 0.000 1.623 304 M HN -0.199 nan 8.290 nan 0.000 0.451 305 V N 5.547 125.456 119.914 -0.009 0.000 2.769 305 V HA 0.602 4.722 4.120 -0.001 0.000 0.312 305 V C -1.350 174.748 176.094 0.006 0.000 1.061 305 V CA -0.680 61.612 62.300 -0.013 0.000 0.931 305 V CB 2.312 34.123 31.823 -0.020 0.000 1.010 305 V HN 0.931 nan 8.190 nan 0.000 0.433 306 K N 4.519 124.915 120.400 -0.006 0.000 2.323 306 K HA 0.765 5.084 4.320 -0.001 0.000 0.259 306 K C -1.951 174.633 176.600 -0.026 0.000 0.947 306 K CA -0.519 55.764 56.287 -0.007 0.000 0.819 306 K CB 1.935 34.420 32.500 -0.024 0.000 1.109 306 K HN 0.551 nan 8.250 nan 0.000 0.429 307 V N 4.405 124.305 119.914 -0.023 0.000 2.588 307 V HA 0.408 4.527 4.120 -0.001 0.000 0.304 307 V C -0.790 175.176 176.094 -0.212 0.000 1.042 307 V CA -0.902 61.319 62.300 -0.132 0.000 0.877 307 V CB 1.935 33.672 31.823 -0.143 0.000 0.996 307 V HN 0.547 nan 8.190 nan 0.000 0.425 308 V N 3.267 122.998 119.914 -0.306 0.000 2.555 308 V HA 0.749 4.869 4.120 -0.001 0.000 0.302 308 V C -0.157 175.656 176.094 -0.468 0.000 1.038 308 V CA -0.266 61.828 62.300 -0.343 0.000 0.887 308 V CB 2.044 33.670 31.823 -0.327 0.000 0.991 308 V HN 0.866 nan 8.190 nan 0.000 0.434 309 S N 3.394 118.831 115.700 -0.438 0.000 2.575 309 S HA 0.627 5.096 4.470 -0.001 0.000 0.278 309 S C -1.483 172.977 174.600 -0.234 0.000 1.139 309 S CA -0.595 57.395 58.200 -0.350 0.000 0.954 309 S CB 0.847 63.883 63.200 -0.273 0.000 1.054 309 S HN 0.548 nan 8.310 nan 0.000 0.483 310 W N 3.920 125.100 121.300 -0.201 0.000 2.303 310 W HA 0.612 5.272 4.660 -0.001 0.000 0.334 310 W C -0.292 176.228 176.519 0.002 0.000 1.197 310 W CA -0.405 56.768 57.345 -0.285 0.000 1.262 310 W CB 0.704 29.520 29.460 -1.073 0.000 1.153 310 W HN 0.689 nan 8.180 nan 0.000 0.596 311 Y N -0.418 119.930 120.300 0.080 0.000 2.480 311 Y HA 0.237 4.786 4.550 -0.000 0.000 0.329 311 Y C -0.992 174.949 175.900 0.068 0.000 1.127 311 Y CA -1.668 56.471 58.100 0.064 0.000 1.037 311 Y CB 0.943 39.441 38.460 0.063 0.000 1.320 311 Y HN 0.282 nan 8.280 nan 0.000 0.446 312 D N 4.077 124.558 120.400 0.135 0.000 2.374 312 D HA 0.007 4.647 4.640 -0.001 0.000 0.240 312 D C 0.688 177.039 176.300 0.084 0.000 1.229 312 D CA 0.022 54.055 54.000 0.055 0.000 0.895 312 D CB 0.606 41.473 40.800 0.111 0.000 1.046 312 D HN 0.857 nan 8.370 nan 0.000 0.498 313 N N 3.535 122.190 118.700 -0.075 0.000 2.205 313 N HA -0.205 4.535 4.740 -0.001 0.000 0.186 313 N C 0.840 176.430 175.510 0.134 0.000 1.015 313 N CA 0.999 54.072 53.050 0.037 0.000 0.862 313 N CB 0.046 38.414 38.487 -0.198 0.000 0.986 313 N HN 0.552 nan 8.380 nan 0.000 0.429 314 E N 0.218 120.490 120.200 0.120 0.000 2.042 314 E HA -0.014 4.335 4.350 -0.001 0.000 0.189 314 E C 1.751 178.458 176.600 0.179 0.000 0.974 314 E CA 1.353 57.850 56.400 0.162 0.000 0.806 314 E CB 0.010 29.831 29.700 0.201 0.000 0.769 314 E HN 0.383 nan 8.360 nan 0.000 0.451 315 T N 0.321 114.958 114.554 0.139 0.000 2.732 315 T HA -0.074 4.276 4.350 -0.001 0.000 0.261 315 T C 1.956 176.776 174.700 0.199 0.000 1.040 315 T CA 1.127 63.296 62.100 0.115 0.000 1.145 315 T CB -0.636 68.221 68.868 -0.018 0.000 0.866 315 T HN 0.310 nan 8.240 nan 0.000 0.427 316 G N 0.144 109.043 108.800 0.164 0.000 2.446 316 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 316 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 316 G C 1.422 176.447 174.900 0.208 0.000 1.168 316 G CA 0.810 46.007 45.100 0.162 0.000 0.771 316 G HN 0.522 nan 8.290 nan 0.000 0.551 317 Y N 1.884 122.266 120.300 0.138 0.000 2.224 317 Y HA -0.120 4.430 4.550 -0.001 0.000 0.289 317 Y C 3.088 179.045 175.900 0.095 0.000 1.146 317 Y CA 1.823 59.990 58.100 0.111 0.000 1.182 317 Y CB -0.058 38.474 38.460 0.120 0.000 0.983 317 Y HN 0.226 nan 8.280 nan 0.000 0.524 318 S N -0.979 114.850 115.700 0.215 0.000 2.383 318 S HA -0.178 4.292 4.470 -0.001 0.000 0.227 318 S C 1.490 176.065 174.600 -0.040 0.000 1.026 318 S CA 1.382 59.634 58.200 0.087 0.000 0.981 318 S CB -0.431 62.834 63.200 0.108 0.000 0.818 318 S HN 0.593 nan 8.310 nan 0.000 0.472 319 H N 1.165 120.211 119.070 -0.040 0.000 2.428 319 H HA 0.162 4.718 4.556 -0.001 0.000 0.296 319 H C 2.263 177.537 175.328 -0.091 0.000 1.062 319 H CA 0.974 56.990 56.048 -0.053 0.000 1.350 319 H CB 0.104 29.849 29.762 -0.028 0.000 1.403 319 H HN 0.041 nan 8.280 nan 0.000 0.533 320 R N 0.089 120.566 120.500 -0.039 0.000 2.092 320 R HA -0.054 4.285 4.340 -0.001 0.000 0.231 320 R C 2.282 178.451 176.300 -0.219 0.000 1.119 320 R CA 0.626 56.639 56.100 -0.146 0.000 0.970 320 R CB -0.852 29.323 30.300 -0.209 0.000 0.864 320 R HN 0.244 nan 8.270 nan 0.000 0.440 321 V N 0.654 120.397 119.914 -0.285 0.000 2.287 321 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 321 V C 2.558 178.563 176.094 -0.149 0.000 1.053 321 V CA 1.609 63.771 62.300 -0.230 0.000 1.027 321 V CB -0.500 31.213 31.823 -0.184 0.000 0.646 321 V HN 0.017 nan 8.190 nan 0.000 0.447 322 V N 0.186 120.014 119.914 -0.142 0.000 2.343 322 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 322 V C 2.285 178.324 176.094 -0.091 0.000 1.051 322 V CA 2.237 64.460 62.300 -0.128 0.000 1.036 322 V CB -0.702 31.014 31.823 -0.179 0.000 0.654 322 V HN 0.573 nan 8.190 nan 0.000 0.451 323 D N -0.241 120.112 120.400 -0.078 0.000 2.117 323 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 323 D C 1.943 178.223 176.300 -0.033 0.000 0.987 323 D CA 1.132 55.106 54.000 -0.043 0.000 0.829 323 D CB -0.268 40.507 40.800 -0.042 0.000 0.961 323 D HN 0.370 nan 8.370 nan 0.000 0.460 324 L N 0.823 121.996 121.223 -0.083 0.000 2.093 324 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 324 L C 2.075 178.910 176.870 -0.059 0.000 1.085 324 L CA 1.621 56.410 54.840 -0.084 0.000 0.755 324 L CB -0.712 41.263 42.059 -0.141 0.000 0.904 324 L HN -0.042 nan 8.230 nan 0.000 0.435 325 A N -0.339 122.434 122.820 -0.079 0.000 1.902 325 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 325 A C 2.453 180.001 177.584 -0.060 0.000 1.181 325 A CA 1.777 53.764 52.037 -0.083 0.000 0.623 325 A CB -1.165 17.780 19.000 -0.091 0.000 0.818 325 A HN 0.573 nan 8.150 nan 0.000 0.443 326 A N -1.686 121.113 122.820 -0.036 0.000 1.930 326 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 326 A C 2.131 179.711 177.584 -0.008 0.000 1.175 326 A CA 1.608 53.630 52.037 -0.024 0.000 0.627 326 A CB -0.768 18.224 19.000 -0.013 0.000 0.815 326 A HN 0.702 nan 8.150 nan 0.000 0.443 327 Y N 0.415 120.656 120.300 -0.098 0.000 2.145 327 Y HA -0.179 4.371 4.550 -0.001 0.000 0.286 327 Y C 2.034 177.864 175.900 -0.116 0.000 1.145 327 Y CA 1.826 59.870 58.100 -0.093 0.000 1.148 327 Y CB -0.246 38.148 38.460 -0.110 0.000 0.981 327 Y HN 0.261 nan 8.280 nan 0.000 0.507 328 I N -0.054 120.434 120.570 -0.137 0.000 2.208 328 I HA -0.360 3.809 4.170 -0.001 0.000 0.245 328 I C 2.624 178.673 176.117 -0.115 0.000 1.097 328 I CA 1.302 62.443 61.300 -0.266 0.000 1.363 328 I CB -0.712 37.108 38.000 -0.300 0.000 1.051 328 I HN 0.351 nan 8.210 nan 0.000 0.413 329 A N 0.507 123.271 122.820 -0.095 0.000 1.933 329 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 329 A C 2.453 179.991 177.584 -0.077 0.000 1.175 329 A CA 2.081 54.080 52.037 -0.063 0.000 0.628 329 A CB -0.799 18.166 19.000 -0.057 0.000 0.814 329 A HN 0.538 nan 8.150 nan 0.000 0.444 330 S N -0.801 114.820 115.700 -0.131 0.000 2.474 330 S HA -0.068 4.402 4.470 -0.001 0.000 0.235 330 S C 1.403 175.912 174.600 -0.152 0.000 0.997 330 S CA 1.198 59.310 58.200 -0.146 0.000 0.949 330 S CB -0.118 62.971 63.200 -0.184 0.000 0.766 330 S HN 0.402 nan 8.310 nan 0.000 0.517 331 K N 1.472 121.781 120.400 -0.151 0.000 2.404 331 K HA 0.349 4.669 4.320 -0.001 0.000 0.194 331 K C 0.921 177.518 176.600 -0.005 0.000 1.023 331 K CA 0.558 56.801 56.287 -0.073 0.000 1.094 331 K CB -0.147 32.357 32.500 0.007 0.000 0.841 331 K HN 0.591 nan 8.250 nan 0.000 0.523 332 G N 1.278 110.075 108.800 -0.004 0.000 3.209 332 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.686 332 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.686 332 G C -0.811 174.112 174.900 0.039 0.000 1.065 332 G CA -0.822 44.283 45.100 0.009 0.000 0.812 332 G HN 0.041 nan 8.290 nan 0.000 0.573 333 L N 0.000 121.238 121.223 0.025 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 333 L CA 0.000 54.859 54.840 0.032 0.000 0.813 333 L CB 0.000 42.069 42.059 0.017 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502