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 2ia2_1_D DATA FIRST_RESID 16 DATA SEQUENCE YVQSLARGLA VIRCFDHRNQ RRTLSDVARA TDLTRATARR FLLTLVELGY DATA SEQUENCE VAXXXXAFWL TPRVLELGYS YLSSLSLPEV AQPHLEKLSH KVHESSSVSI DATA SEQUENCE LDGADIVYVA RVPVSRIXTV GITIGTRLPA YATSXGRVLL AGLPDDELDA DATA SEQUENCE YLEKLDIQRL TERTITARDE LKAAILAVRA DGICVLDQEL EAGLRSXAAP DATA SEQUENCE IRGASGLTVA AVNISTPAAR YSLEDLHSDL IPSLRVTATD IEQDLATVN 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 16 Y HA 0.000 nan 4.550 nan 0.000 0.201 16 Y C 0.000 175.904 175.900 0.006 0.000 1.272 16 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 16 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 17 V N 7.727 127.391 119.914 -0.416 0.000 2.288 17 V HA 0.145 4.266 4.120 0.002 0.000 0.266 17 V C 0.971 176.816 176.094 -0.414 0.000 1.048 17 V CA 0.055 62.188 62.300 -0.280 0.000 0.842 17 V CB 1.223 32.931 31.823 -0.192 0.000 1.064 17 V HN 0.960 nan 8.190 nan 0.000 0.472 18 Q N 3.208 122.925 119.800 -0.138 0.000 2.124 18 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 18 Q C 2.153 178.155 176.000 0.003 0.000 0.977 18 Q CA 2.085 57.891 55.803 0.005 0.000 0.850 18 Q CB 0.193 29.047 28.738 0.194 0.000 0.901 18 Q HN 0.906 nan 8.270 nan 0.000 0.429 19 S N 0.289 116.019 115.700 0.051 0.000 2.423 19 S HA -0.147 4.324 4.470 0.002 0.000 0.231 19 S C 1.875 176.487 174.600 0.020 0.000 1.014 19 S CA 0.839 59.150 58.200 0.186 0.000 0.965 19 S CB -0.418 62.937 63.200 0.257 0.000 0.785 19 S HN 0.398 nan 8.310 nan 0.000 0.495 20 L N 2.582 123.756 121.223 -0.081 0.000 1.989 20 L HA 0.067 4.408 4.340 0.002 0.000 0.211 20 L C 2.725 179.466 176.870 -0.215 0.000 1.071 20 L CA 1.890 56.638 54.840 -0.154 0.000 0.749 20 L CB -1.501 40.453 42.059 -0.175 0.000 0.890 20 L HN 0.332 nan 8.230 nan 0.000 0.431 21 A N -0.359 122.323 122.820 -0.230 0.000 1.917 21 A HA -0.266 4.055 4.320 0.002 0.000 0.219 21 A C 2.408 179.881 177.584 -0.186 0.000 1.182 21 A CA 2.185 54.124 52.037 -0.164 0.000 0.633 21 A CB -0.590 18.374 19.000 -0.059 0.000 0.819 21 A HN 0.568 nan 8.150 nan 0.000 0.448 22 R N -1.167 119.181 120.500 -0.254 0.000 2.073 22 R HA -0.042 4.299 4.340 0.002 0.000 0.229 22 R C 2.462 178.302 176.300 -0.767 0.000 1.120 22 R CA 1.005 56.856 56.100 -0.415 0.000 0.967 22 R CB -0.714 29.400 30.300 -0.310 0.000 0.862 22 R HN 0.515 nan 8.270 nan 0.000 0.436 23 G N 1.356 109.548 108.800 -1.013 0.000 2.442 23 G HA2 -0.233 3.728 3.960 0.002 0.000 0.219 23 G HA3 -0.233 3.728 3.960 0.002 0.000 0.219 23 G C 1.424 176.104 174.900 -0.368 0.000 1.141 23 G CA 0.619 45.251 45.100 -0.780 0.000 0.763 23 G HN 0.127 nan 8.290 nan 0.000 0.554 24 L N 0.395 121.450 121.223 -0.281 0.000 2.179 24 L HA 0.117 4.457 4.340 0.002 0.000 0.208 24 L C 3.328 180.119 176.870 -0.132 0.000 1.096 24 L CA 0.717 55.450 54.840 -0.178 0.000 0.779 24 L CB -0.258 41.713 42.059 -0.147 0.000 0.922 24 L HN 0.276 nan 8.230 nan 0.000 0.443 25 A N -0.194 122.536 122.820 -0.150 0.000 1.933 25 A HA -0.140 4.180 4.320 0.002 0.000 0.218 25 A C 2.320 179.860 177.584 -0.072 0.000 1.175 25 A CA 1.635 53.613 52.037 -0.098 0.000 0.628 25 A CB -0.735 18.207 19.000 -0.097 0.000 0.814 25 A HN 0.188 nan 8.150 nan 0.000 0.444 26 V N 0.244 120.093 119.914 -0.110 0.000 2.295 26 V HA -0.287 3.833 4.120 0.002 0.000 0.246 26 V C 2.403 178.600 176.094 0.171 0.000 1.049 26 V CA 2.113 64.410 62.300 -0.006 0.000 1.024 26 V CB -0.722 31.075 31.823 -0.043 0.000 0.648 26 V HN 0.588 nan 8.190 nan 0.000 0.447 27 I N -0.792 119.831 120.570 0.088 0.000 2.226 27 I HA -0.181 3.990 4.170 0.002 0.000 0.245 27 I C 2.761 178.998 176.117 0.199 0.000 1.100 27 I CA 1.210 62.587 61.300 0.129 0.000 1.374 27 I CB -0.448 37.528 38.000 -0.040 0.000 1.057 27 I HN 0.172 nan 8.210 nan 0.000 0.413 28 R N 0.735 121.286 120.500 0.086 0.000 2.120 28 R HA -0.160 4.181 4.340 0.002 0.000 0.234 28 R C 2.375 178.720 176.300 0.074 0.000 1.123 28 R CA 1.670 57.806 56.100 0.059 0.000 0.975 28 R CB -1.095 29.207 30.300 0.004 0.000 0.866 28 R HN 0.591 nan 8.270 nan 0.000 0.446 29 C N -0.612 118.722 119.300 0.056 0.000 2.491 29 C HA 0.180 4.641 4.460 0.002 0.000 0.277 29 C C 0.819 175.754 174.990 -0.092 0.000 1.455 29 C CA -0.985 58.004 59.018 -0.048 0.000 1.758 29 C CB -1.577 26.081 27.740 -0.136 0.000 1.745 29 C HN -0.006 nan 8.230 nan 0.000 0.558 30 F N 3.287 123.250 119.950 0.022 0.000 2.420 30 F HA 0.498 5.026 4.527 0.002 0.000 0.352 30 F C 0.503 176.327 175.800 0.039 0.000 1.108 30 F CA -0.143 57.886 58.000 0.047 0.000 1.162 30 F CB 0.615 39.657 39.000 0.071 0.000 1.118 30 F HN 0.405 nan 8.300 nan 0.000 0.510 31 D N -0.158 120.353 120.400 0.184 0.000 2.781 31 D HA 0.296 4.937 4.640 0.002 0.000 0.295 31 D C 1.069 177.434 176.300 0.109 0.000 1.143 31 D CA -0.294 53.779 54.000 0.122 0.000 1.076 31 D CB -0.093 40.748 40.800 0.067 0.000 1.444 31 D HN 0.411 nan 8.370 nan 0.000 0.567 32 H N -1.935 117.177 119.070 0.071 0.000 2.422 32 H HA 0.161 4.718 4.556 0.002 0.000 0.298 32 H C 2.168 177.526 175.328 0.050 0.000 1.098 32 H CA 3.378 59.460 56.048 0.056 0.000 1.315 32 H CB -0.631 29.150 29.762 0.032 0.000 1.382 32 H HN 0.630 nan 8.280 nan 0.000 0.523 33 R N 0.708 121.235 120.500 0.044 0.000 2.100 33 R HA 0.068 4.409 4.340 0.002 0.000 0.220 33 R C 1.158 177.485 176.300 0.045 0.000 1.091 33 R CA 0.874 56.994 56.100 0.034 0.000 0.986 33 R CB -0.373 29.940 30.300 0.022 0.000 0.888 33 R HN 0.657 nan 8.270 nan 0.000 0.444 34 N N 1.129 119.865 118.700 0.060 0.000 2.908 34 N HA 0.096 4.837 4.740 0.002 0.000 0.316 34 N C -0.019 175.591 175.510 0.167 0.000 1.619 34 N CA -0.113 52.975 53.050 0.063 0.000 1.045 34 N CB 1.344 39.827 38.487 -0.006 0.000 1.357 34 N HN 0.567 nan 8.380 nan 0.000 0.501 35 Q N -0.184 119.735 119.800 0.198 0.000 2.331 35 Q HA 0.098 4.439 4.340 0.002 0.000 0.203 35 Q C 0.151 176.409 176.000 0.430 0.000 0.944 35 Q CA 0.779 56.763 55.803 0.301 0.000 0.892 35 Q CB 0.538 29.375 28.738 0.164 0.000 0.983 35 Q HN 0.181 nan 8.270 nan 0.000 0.482 36 R N -0.220 120.476 120.500 0.327 0.000 2.561 36 R HA 0.653 4.994 4.340 0.002 0.000 0.297 36 R C -0.741 175.736 176.300 0.295 0.000 0.969 36 R CA -0.106 56.219 56.100 0.376 0.000 0.879 36 R CB 1.719 32.148 30.300 0.216 0.000 1.178 36 R HN -0.040 nan 8.270 nan 0.000 0.445 37 R N 0.984 121.717 120.500 0.388 0.000 2.584 37 R HA 0.673 5.014 4.340 0.002 0.000 0.276 37 R C -0.235 176.277 176.300 0.352 0.000 1.046 37 R CA -0.146 56.088 56.100 0.223 0.000 0.906 37 R CB 0.511 nan 30.300 nan 0.000 1.215 37 R HN 0.864 nan 8.270 nan 0.000 0.449 38 T N 0.063 114.768 114.554 0.252 0.000 2.766 38 T HA 0.627 4.978 4.350 0.002 0.000 0.295 38 T C 2.086 176.967 174.700 0.301 0.000 1.024 38 T CA 0.468 62.747 62.100 0.298 0.000 1.018 38 T CB 0.252 nan 68.868 nan 0.000 1.002 38 T HN 1.912 nan 8.240 nan 0.000 0.532 39 L N 0.575 122.006 121.223 0.348 0.000 2.131 39 L HA 0.270 4.611 4.340 0.002 0.000 0.210 39 L C 3.184 180.109 176.870 0.090 0.000 1.092 39 L CA 3.079 58.028 54.840 0.182 0.000 0.759 39 L CB -2.141 40.039 42.059 0.202 0.000 0.903 39 L HN 1.106 nan 8.230 nan 0.000 0.435 40 S N 0.027 115.785 115.700 0.095 0.000 2.387 40 S HA -0.028 4.443 4.470 0.002 0.000 0.226 40 S C 2.101 176.722 174.600 0.035 0.000 1.026 40 S CA 1.977 60.210 58.200 0.055 0.000 0.972 40 S CB -1.174 nan 63.200 nan 0.000 0.814 40 S HN 0.862 nan 8.310 nan 0.000 0.477 41 D N 0.552 120.979 120.400 0.045 0.000 2.133 41 D HA 0.157 4.798 4.640 0.002 0.000 0.195 41 D C 2.109 178.386 176.300 -0.038 0.000 0.997 41 D CA 2.503 56.508 54.000 0.008 0.000 0.840 41 D CB -1.161 39.653 40.800 0.022 0.000 0.947 41 D HN 0.753 nan 8.370 nan 0.000 0.452 42 V N -0.317 119.576 119.914 -0.034 0.000 2.649 42 V HA 0.454 4.575 4.120 0.002 0.000 0.248 42 V C 2.847 178.910 176.094 -0.051 0.000 1.054 42 V CA 2.171 64.416 62.300 -0.091 0.000 1.073 42 V CB -0.631 31.147 31.823 -0.074 0.000 0.699 42 V HN 0.619 nan 8.190 nan 0.000 0.463 43 A N 0.310 123.121 122.820 -0.015 0.000 1.855 43 A HA 0.025 4.346 4.320 0.002 0.000 0.213 43 A C 2.622 180.204 177.584 -0.004 0.000 1.195 43 A CA 2.648 54.687 52.037 0.003 0.000 0.610 43 A CB -0.804 18.205 19.000 0.015 0.000 0.837 43 A HN 0.835 nan 8.150 nan 0.000 0.444 44 R N -0.429 120.067 120.500 -0.007 0.000 2.159 44 R HA -0.162 4.179 4.340 0.002 0.000 0.249 44 R C 2.538 178.825 176.300 -0.023 0.000 1.136 44 R CA 2.964 59.057 56.100 -0.011 0.000 0.951 44 R CB -1.849 nan 30.300 nan 0.000 0.876 44 R HN 1.111 nan 8.270 nan 0.000 0.440 45 A N -0.932 121.862 122.820 -0.044 0.000 1.933 45 A HA 0.146 4.467 4.320 0.002 0.000 0.218 45 A C 2.581 180.136 177.584 -0.048 0.000 1.175 45 A CA 2.426 54.427 52.037 -0.061 0.000 0.628 45 A CB -0.813 nan 19.000 nan 0.000 0.814 45 A HN 0.911 nan 8.150 nan 0.000 0.444 46 T N -2.537 111.994 114.554 -0.039 0.000 3.092 46 T HA 0.415 4.766 4.350 0.002 0.000 0.258 46 T C 0.785 175.481 174.700 -0.007 0.000 1.031 46 T CA 1.508 63.591 62.100 -0.028 0.000 0.925 46 T CB -0.868 67.980 68.868 -0.032 0.000 1.036 46 T HN 1.468 nan 8.240 nan 0.000 0.544 47 D N -1.228 119.171 120.400 -0.002 0.000 2.708 47 D HA 0.303 4.944 4.640 0.002 0.000 0.236 47 D C 0.485 176.799 176.300 0.024 0.000 1.146 47 D CA 1.036 55.041 54.000 0.008 0.000 0.662 47 D CB -2.604 nan 40.800 nan 0.000 1.059 47 D HN 1.538 nan 8.370 nan 0.000 0.428 48 L N -1.846 119.397 121.223 0.033 0.000 2.352 48 L HA 1.053 5.394 4.340 0.002 0.000 0.269 48 L C 1.547 178.441 176.870 0.041 0.000 1.034 48 L CA 0.062 54.937 54.840 0.058 0.000 0.806 48 L CB 0.449 nan 42.059 nan 0.000 1.244 48 L HN 1.449 nan 8.230 nan 0.000 0.447 49 T N 0.015 114.592 114.554 0.038 0.000 2.940 49 T HA 0.489 4.840 4.350 0.002 0.000 0.309 49 T C 1.588 176.298 174.700 0.017 0.000 1.056 49 T CA 0.791 62.903 62.100 0.021 0.000 1.137 49 T CB -0.140 68.734 68.868 0.011 0.000 0.976 49 T HN 1.829 nan 8.240 nan 0.000 0.547 50 R N 1.711 122.218 120.500 0.012 0.000 2.133 50 R HA 0.046 4.387 4.340 0.002 0.000 0.247 50 R C 2.813 179.111 176.300 -0.004 0.000 1.151 50 R CA 2.730 58.836 56.100 0.011 0.000 0.971 50 R CB -1.617 nan 30.300 nan 0.000 0.866 50 R HN 1.165 nan 8.270 nan 0.000 0.447 51 A N -0.422 122.389 122.820 -0.014 0.000 1.872 51 A HA 0.148 4.469 4.320 0.002 0.000 0.214 51 A C 2.846 180.382 177.584 -0.080 0.000 1.187 51 A CA 2.495 54.509 52.037 -0.038 0.000 0.614 51 A CB -1.162 nan 19.000 nan 0.000 0.826 51 A HN 0.712 nan 8.150 nan 0.000 0.442 52 T N -0.538 113.971 114.554 -0.074 0.000 2.668 52 T HA 0.194 4.545 4.350 0.002 0.000 0.258 52 T C 2.221 176.859 174.700 -0.103 0.000 1.051 52 T CA 2.821 64.834 62.100 -0.146 0.000 1.155 52 T CB -0.842 nan 68.868 nan 0.000 0.864 52 T HN 0.887 nan 8.240 nan 0.000 0.413 53 A N 0.814 123.672 122.820 0.064 0.000 2.023 53 A HA -0.190 4.131 4.320 0.002 0.000 0.223 53 A C 2.574 180.161 177.584 0.006 0.000 1.180 53 A CA 2.949 55.047 52.037 0.101 0.000 0.659 53 A CB -0.897 nan 19.000 nan 0.000 0.817 53 A HN 0.495 nan 8.150 nan 0.000 0.466 54 R N -1.238 119.228 120.500 -0.057 0.000 2.075 54 R HA -0.045 4.296 4.340 0.002 0.000 0.226 54 R C 2.816 179.047 176.300 -0.115 0.000 1.114 54 R CA 2.025 58.075 56.100 -0.083 0.000 0.972 54 R CB -1.411 28.866 30.300 -0.039 0.000 0.869 54 R HN 0.812 nan 8.270 nan 0.000 0.437 55 R N -0.301 120.082 120.500 -0.195 0.000 2.092 55 R HA 0.035 4.376 4.340 0.002 0.000 0.231 55 R C 2.253 178.432 176.300 -0.203 0.000 1.119 55 R CA 1.924 57.882 56.100 -0.237 0.000 0.970 55 R CB -1.360 nan 30.300 nan 0.000 0.864 55 R HN 0.562 nan 8.270 nan 0.000 0.440 56 F N 0.891 120.804 119.950 -0.062 0.000 2.046 56 F HA -0.175 4.353 4.527 0.002 0.000 0.297 56 F C 2.648 178.389 175.800 -0.098 0.000 1.123 56 F CA 1.437 59.397 58.000 -0.067 0.000 1.199 56 F CB -1.279 37.685 39.000 -0.060 0.000 0.972 56 F HN 0.023 nan 8.300 nan 0.000 0.474 57 L N -0.192 121.033 121.223 0.004 0.000 2.089 57 L HA -0.251 4.090 4.340 0.002 0.000 0.213 57 L C 2.850 179.664 176.870 -0.094 0.000 1.079 57 L CA 1.629 56.345 54.840 -0.206 0.000 0.758 57 L CB -2.196 39.446 42.059 -0.695 0.000 0.891 57 L HN 0.479 nan 8.230 nan 0.000 0.433 58 L N -2.834 118.366 121.223 -0.039 0.000 2.354 58 L HA 0.071 4.412 4.340 0.002 0.000 0.212 58 L C 2.492 179.375 176.870 0.022 0.000 1.091 58 L CA 1.884 56.731 54.840 0.012 0.000 0.828 58 L CB -1.680 nan 42.059 nan 0.000 0.973 58 L HN 0.426 nan 8.230 nan 0.000 0.461 59 T N 0.244 114.816 114.554 0.031 0.000 2.708 59 T HA -0.109 4.242 4.350 0.002 0.000 0.266 59 T C 2.026 176.771 174.700 0.075 0.000 1.037 59 T CA 1.734 63.866 62.100 0.054 0.000 1.146 59 T CB -0.347 68.570 68.868 0.081 0.000 0.865 59 T HN 0.556 nan 8.240 nan 0.000 0.435 60 L N 0.825 122.098 121.223 0.084 0.000 2.083 60 L HA -0.090 4.251 4.340 0.002 0.000 0.209 60 L C 2.623 179.530 176.870 0.062 0.000 1.083 60 L CA 0.752 55.659 54.840 0.111 0.000 0.752 60 L CB -0.781 41.318 42.059 0.066 0.000 0.899 60 L HN 0.145 nan 8.230 nan 0.000 0.433 61 V N 0.254 120.184 119.914 0.027 0.000 2.295 61 V HA -0.284 3.837 4.120 0.002 0.000 0.246 61 V C 3.069 179.151 176.094 -0.019 0.000 1.049 61 V CA 2.312 64.611 62.300 -0.003 0.000 1.024 61 V CB -1.090 30.755 31.823 0.036 0.000 0.648 61 V HN 0.625 nan 8.190 nan 0.000 0.447 62 E N -0.124 120.077 120.200 0.000 0.000 2.110 62 E HA -0.151 4.200 4.350 0.002 0.000 0.193 62 E C 1.956 178.537 176.600 -0.032 0.000 0.988 62 E CA 1.580 57.973 56.400 -0.011 0.000 0.804 62 E CB -0.599 29.103 29.700 0.004 0.000 0.745 62 E HN 0.652 nan 8.360 nan 0.000 0.458 63 L N -1.114 120.100 121.223 -0.016 0.000 2.552 63 L HA 0.273 4.614 4.340 0.002 0.000 0.227 63 L C 2.179 178.881 176.870 -0.280 0.000 1.146 63 L CA 0.571 55.374 54.840 -0.062 0.000 0.858 63 L CB 0.193 42.328 42.059 0.126 0.000 0.969 63 L HN 0.586 nan 8.230 nan 0.000 0.451 64 G N -0.974 107.698 108.800 -0.214 0.000 2.176 64 G HA2 -0.355 3.606 3.960 0.002 0.000 0.253 64 G HA3 -0.355 3.606 3.960 0.002 0.000 0.253 64 G C 0.548 175.278 174.900 -0.284 0.000 0.979 64 G CA 0.372 45.311 45.100 -0.267 0.000 0.641 64 G HN 0.410 nan 8.290 nan 0.000 0.530 65 Y N -0.359 119.902 120.300 -0.065 0.000 2.519 65 Y HA 0.466 5.017 4.550 0.002 0.000 0.287 65 Y C 1.481 177.297 175.900 -0.141 0.000 1.128 65 Y CA 0.658 58.709 58.100 -0.082 0.000 1.282 65 Y CB 0.633 39.053 38.460 -0.068 0.000 1.027 65 Y HN 0.214 nan 8.280 nan 0.000 0.551 66 V N -0.618 119.277 119.914 -0.032 0.000 2.962 66 V HA 0.823 4.944 4.120 0.002 0.000 0.313 66 V C -0.294 175.626 176.094 -0.290 0.000 1.099 66 V CA -1.092 61.103 62.300 -0.174 0.000 0.971 66 V CB 1.700 33.452 31.823 -0.117 0.000 1.028 66 V HN 0.064 nan 8.190 nan 0.000 0.430 73 F N -0.053 120.105 119.950 0.346 0.000 2.563 73 F HA 0.817 5.345 4.527 0.001 0.000 0.316 73 F C -0.261 175.811 175.800 0.452 0.000 1.076 73 F CA 0.019 58.152 58.000 0.222 0.000 0.921 73 F CB 2.010 41.131 39.000 0.202 0.000 1.209 73 F HN 0.887 nan 8.300 nan 0.000 0.462 74 W N 1.889 123.312 121.300 0.204 0.000 3.137 74 W HA 0.745 5.406 4.660 0.001 0.000 0.324 74 W C -2.469 173.903 176.519 -0.245 0.000 1.253 74 W CA -1.360 55.977 57.345 -0.012 0.000 1.183 74 W CB 0.438 29.931 29.460 0.056 0.000 1.424 74 W HN 0.347 nan 8.180 nan 0.000 0.566 75 L N 3.300 124.396 121.223 -0.212 0.000 2.426 75 L HA 0.399 4.740 4.340 0.002 0.000 0.271 75 L C 1.131 178.047 176.870 0.076 0.000 1.169 75 L CA -0.216 54.517 54.840 -0.179 0.000 0.836 75 L CB 0.803 42.755 42.059 -0.179 0.000 1.112 75 L HN 0.672 nan 8.230 nan 0.000 0.465 76 T N -0.965 113.606 114.554 0.028 0.000 2.902 76 T HA 0.317 4.668 4.350 0.002 0.000 0.280 76 T C -1.894 172.857 174.700 0.085 0.000 0.992 76 T CA -1.884 60.270 62.100 0.091 0.000 1.015 76 T CB 1.595 70.475 68.868 0.021 0.000 1.044 76 T HN 0.325 nan 8.240 nan 0.000 0.520 77 P HA -0.026 nan 4.420 nan 0.000 0.223 77 P C 1.472 178.807 177.300 0.058 0.000 1.144 77 P CA 0.594 63.730 63.100 0.060 0.000 0.783 77 P CB 0.016 31.741 31.700 0.041 0.000 0.771 78 R N 0.066 120.592 120.500 0.043 0.000 2.152 78 R HA -0.097 4.244 4.340 0.002 0.000 0.232 78 R C 1.553 177.988 176.300 0.225 0.000 1.117 78 R CA 0.991 57.114 56.100 0.038 0.000 0.981 78 R CB -0.660 29.555 30.300 -0.142 0.000 0.870 78 R HN 0.031 nan 8.270 nan 0.000 0.451 79 V N 1.445 121.515 119.914 0.261 0.000 2.568 79 V HA -0.246 3.875 4.120 0.002 0.000 0.253 79 V C 2.197 178.381 176.094 0.149 0.000 1.072 79 V CA 1.513 63.956 62.300 0.238 0.000 1.084 79 V CB -0.359 31.529 31.823 0.107 0.000 0.676 79 V HN 0.376 nan 8.190 nan 0.000 0.469 80 L N -0.255 121.044 121.223 0.127 0.000 2.265 80 L HA -0.136 4.205 4.340 0.002 0.000 0.215 80 L C 2.525 179.489 176.870 0.157 0.000 1.117 80 L CA 1.045 55.955 54.840 0.117 0.000 0.782 80 L CB -0.601 41.503 42.059 0.074 0.000 0.914 80 L HN 0.356 nan 8.230 nan 0.000 0.441 81 E N 0.217 120.520 120.200 0.172 0.000 2.338 81 E HA -0.141 4.210 4.350 0.002 0.000 0.197 81 E C 2.225 178.947 176.600 0.204 0.000 1.007 81 E CA 0.875 57.397 56.400 0.204 0.000 0.849 81 E CB -0.056 29.759 29.700 0.192 0.000 0.774 81 E HN 0.550 nan 8.360 nan 0.000 0.506 82 L N 0.024 121.341 121.223 0.157 0.000 1.993 82 L HA -0.022 4.319 4.340 0.002 0.000 0.206 82 L C 2.606 179.543 176.870 0.112 0.000 1.074 82 L CA 1.307 56.197 54.840 0.084 0.000 0.746 82 L CB -0.985 41.062 42.059 -0.021 0.000 0.896 82 L HN 0.154 nan 8.230 nan 0.000 0.435 83 G N -1.053 107.820 108.800 0.122 0.000 2.469 83 G HA2 -0.362 3.599 3.960 0.002 0.000 0.220 83 G HA3 -0.362 3.599 3.960 0.002 0.000 0.220 83 G C 1.517 176.556 174.900 0.232 0.000 1.136 83 G CA 0.916 46.115 45.100 0.166 0.000 0.759 83 G HN 0.326 nan 8.290 nan 0.000 0.562 84 Y N 1.734 122.096 120.300 0.104 0.000 2.439 84 Y HA 0.018 4.569 4.550 0.002 0.000 0.292 84 Y C 3.000 178.943 175.900 0.073 0.000 1.130 84 Y CA 1.047 59.196 58.100 0.083 0.000 1.254 84 Y CB 0.084 38.580 38.460 0.061 0.000 1.000 84 Y HN 0.220 nan 8.280 nan 0.000 0.554 85 S N -0.642 115.119 115.700 0.101 0.000 2.368 85 S HA -0.225 4.246 4.470 0.002 0.000 0.225 85 S C 1.661 176.256 174.600 -0.008 0.000 1.030 85 S CA 1.381 59.600 58.200 0.032 0.000 0.999 85 S CB -0.761 62.487 63.200 0.080 0.000 0.844 85 S HN 0.677 nan 8.310 nan 0.000 0.459 86 Y N 2.609 122.869 120.300 -0.067 0.000 2.049 86 Y HA -0.155 4.396 4.550 0.002 0.000 0.277 86 Y C 1.937 177.758 175.900 -0.131 0.000 1.143 86 Y CA 1.408 59.464 58.100 -0.073 0.000 1.115 86 Y CB -0.810 37.629 38.460 -0.036 0.000 0.975 86 Y HN 0.117 nan 8.280 nan 0.000 0.487 87 L N 0.068 121.104 121.223 -0.311 0.000 2.043 87 L HA -0.279 4.061 4.340 0.002 0.000 0.212 87 L C 2.698 179.248 176.870 -0.535 0.000 1.075 87 L CA 2.007 56.569 54.840 -0.463 0.000 0.752 87 L CB -0.966 40.943 42.059 -0.250 0.000 0.891 87 L HN 0.452 nan 8.230 nan 0.000 0.432 88 S N -1.405 113.903 115.700 -0.652 0.000 2.436 88 S HA -0.106 4.365 4.470 0.002 0.000 0.228 88 S C 2.021 176.443 174.600 -0.296 0.000 1.014 88 S CA 0.757 58.626 58.200 -0.551 0.000 0.950 88 S CB -0.280 62.539 63.200 -0.635 0.000 0.784 88 S HN 0.517 nan 8.310 nan 0.000 0.504 89 S N 0.495 116.036 115.700 -0.266 0.000 2.501 89 S HA 0.255 4.726 4.470 0.002 0.000 0.220 89 S C 0.470 174.956 174.600 -0.191 0.000 0.997 89 S CA -0.442 57.655 58.200 -0.171 0.000 0.919 89 S CB -0.650 62.489 63.200 -0.102 0.000 0.778 89 S HN 0.337 nan 8.310 nan 0.000 0.523 90 L N 2.935 123.977 121.223 -0.301 0.000 2.416 90 L HA 0.339 4.680 4.340 0.002 0.000 0.272 90 L C 1.320 178.076 176.870 -0.189 0.000 1.161 90 L CA 0.306 54.980 54.840 -0.275 0.000 0.845 90 L CB 0.718 42.510 42.059 -0.445 0.000 1.119 90 L HN 0.176 nan 8.230 nan 0.000 0.464 91 S N 3.654 119.278 115.700 -0.127 0.000 2.355 91 S HA -0.173 4.298 4.470 0.002 0.000 0.222 91 S C 1.579 176.128 174.600 -0.085 0.000 1.031 91 S CA 1.180 59.327 58.200 -0.089 0.000 0.993 91 S CB -0.443 62.721 63.200 -0.060 0.000 0.859 91 S HN 0.653 nan 8.310 nan 0.000 0.453 92 L N 3.225 124.394 121.223 -0.091 0.000 1.990 92 L HA -0.064 4.277 4.340 0.002 0.000 0.213 92 L C -1.164 175.672 176.870 -0.058 0.000 1.072 92 L CA 2.099 56.897 54.840 -0.069 0.000 0.755 92 L CB -1.535 40.482 42.059 -0.070 0.000 0.889 92 L HN 0.125 nan 8.230 nan 0.000 0.432 93 P HA -0.180 nan 4.420 nan 0.000 0.215 93 P C 1.241 178.533 177.300 -0.013 0.000 1.157 93 P CA 1.832 64.901 63.100 -0.051 0.000 0.868 93 P CB -0.059 31.586 31.700 -0.092 0.000 0.788 94 E N -0.953 119.230 120.200 -0.029 0.000 2.208 94 E HA -0.067 4.284 4.350 0.002 0.000 0.193 94 E C 1.925 178.536 176.600 0.018 0.000 0.988 94 E CA 0.502 56.907 56.400 0.009 0.000 0.828 94 E CB -0.412 29.285 29.700 -0.004 0.000 0.763 94 E HN 0.035 nan 8.360 nan 0.000 0.478 95 V N 1.283 121.206 119.914 0.014 0.000 2.358 95 V HA -0.245 3.876 4.120 0.002 0.000 0.246 95 V C 2.257 178.427 176.094 0.127 0.000 1.047 95 V CA 1.923 64.255 62.300 0.054 0.000 1.035 95 V CB -0.423 31.419 31.823 0.032 0.000 0.658 95 V HN 0.311 nan 8.190 nan 0.000 0.452 96 A N -0.991 121.883 122.820 0.090 0.000 1.968 96 A HA -0.218 4.103 4.320 0.002 0.000 0.217 96 A C 2.104 179.758 177.584 0.117 0.000 1.169 96 A CA 1.671 53.781 52.037 0.121 0.000 0.638 96 A CB -0.426 18.599 19.000 0.042 0.000 0.812 96 A HN 0.521 nan 8.150 nan 0.000 0.446 97 Q N 0.432 120.270 119.800 0.063 0.000 2.030 97 Q HA -0.113 4.228 4.340 0.002 0.000 0.204 97 Q C -0.746 175.254 176.000 -0.000 0.000 0.986 97 Q CA 2.629 58.455 55.803 0.038 0.000 0.843 97 Q CB -0.932 27.830 28.738 0.039 0.000 0.904 97 Q HN 0.515 nan 8.270 nan 0.000 0.420 98 P HA -0.140 nan 4.420 nan 0.000 0.223 98 P C 0.493 177.662 177.300 -0.218 0.000 1.151 98 P CA 1.312 64.318 63.100 -0.156 0.000 0.787 98 P CB -0.085 31.475 31.700 -0.234 0.000 0.788 99 H N -0.276 118.791 119.070 -0.004 0.000 2.395 99 H HA 0.093 4.650 4.556 0.002 0.000 0.299 99 H C 2.188 177.514 175.328 -0.002 0.000 1.070 99 H CA 0.840 56.884 56.048 -0.006 0.000 1.356 99 H CB -0.558 29.198 29.762 -0.011 0.000 1.401 99 H HN 0.150 nan 8.280 nan 0.000 0.524 100 L N 0.739 122.024 121.223 0.103 0.000 2.046 100 L HA -0.142 4.199 4.340 0.002 0.000 0.208 100 L C 2.514 179.410 176.870 0.043 0.000 1.077 100 L CA 0.998 55.876 54.840 0.062 0.000 0.747 100 L CB -0.272 41.820 42.059 0.055 0.000 0.896 100 L HN 0.178 nan 8.230 nan 0.000 0.432 101 E N 0.738 120.952 120.200 0.023 0.000 2.085 101 E HA -0.231 4.120 4.350 0.002 0.000 0.194 101 E C 2.147 178.765 176.600 0.030 0.000 0.994 101 E CA 1.307 57.716 56.400 0.015 0.000 0.801 101 E CB -0.120 29.567 29.700 -0.022 0.000 0.743 101 E HN 0.484 nan 8.360 nan 0.000 0.453 102 K N 0.362 120.772 120.400 0.016 0.000 2.097 102 K HA -0.113 4.208 4.320 0.002 0.000 0.205 102 K C 2.171 178.803 176.600 0.053 0.000 1.050 102 K CA 0.514 56.827 56.287 0.042 0.000 0.938 102 K CB -0.147 32.368 32.500 0.026 0.000 0.718 102 K HN -0.020 nan 8.250 nan 0.000 0.442 103 L N 0.758 122.004 121.223 0.039 0.000 2.056 103 L HA -0.111 4.230 4.340 0.002 0.000 0.207 103 L C 1.919 178.779 176.870 -0.017 0.000 1.078 103 L CA 1.808 56.655 54.840 0.011 0.000 0.749 103 L CB -0.443 41.626 42.059 0.017 0.000 0.901 103 L HN -0.040 nan 8.230 nan 0.000 0.433 104 S N -1.806 113.900 115.700 0.011 0.000 2.395 104 S HA -0.174 4.297 4.470 0.002 0.000 0.225 104 S C 1.904 176.484 174.600 -0.033 0.000 1.027 104 S CA 1.043 59.246 58.200 0.005 0.000 0.965 104 S CB -0.452 62.778 63.200 0.048 0.000 0.812 104 S HN 0.715 nan 8.310 nan 0.000 0.482 105 H N 1.790 120.801 119.070 -0.098 0.000 2.389 105 H HA 0.068 4.624 4.556 0.001 0.000 0.299 105 H C 2.062 177.164 175.328 -0.377 0.000 1.081 105 H CA 1.884 57.842 56.048 -0.151 0.000 1.345 105 H CB 0.011 29.739 29.762 -0.056 0.000 1.393 105 H HN 0.265 nan 8.280 nan 0.000 0.520 106 K N 0.121 120.349 120.400 -0.285 0.000 2.031 106 K HA -0.068 4.253 4.320 0.002 0.000 0.205 106 K C 1.801 178.147 176.600 -0.424 0.000 1.049 106 K CA 1.527 57.618 56.287 -0.325 0.000 0.939 106 K CB 0.087 32.516 32.500 -0.119 0.000 0.717 106 K HN 0.321 nan 8.250 nan 0.000 0.438 107 V N -2.876 116.856 119.914 -0.303 0.000 3.660 107 V HA 0.126 4.247 4.120 0.002 0.000 0.276 107 V C -0.219 175.842 176.094 -0.055 0.000 1.317 107 V CA 0.008 62.213 62.300 -0.158 0.000 1.097 107 V CB -0.556 31.204 31.823 -0.105 0.000 0.863 107 V HN 0.404 nan 8.190 nan 0.000 0.438 108 H N 0.520 119.595 119.070 0.009 0.000 2.770 108 H HA -0.090 4.467 4.556 0.001 0.000 0.309 108 H C -0.190 175.178 175.328 0.067 0.000 1.206 108 H CA 1.307 57.372 56.048 0.030 0.000 1.147 108 H CB -1.401 28.374 29.762 0.022 0.000 1.422 108 H HN 0.718 nan 8.280 nan 0.000 0.420 109 E N -0.287 119.978 120.200 0.109 0.000 2.393 109 E HA 0.397 4.748 4.350 0.002 0.000 0.273 109 E C -0.029 176.611 176.600 0.066 0.000 0.918 109 E CA -0.836 55.622 56.400 0.098 0.000 0.773 109 E CB 1.543 31.285 29.700 0.070 0.000 1.275 109 E HN 0.076 nan 8.360 nan 0.000 0.451 110 S N 1.020 116.761 115.700 0.068 0.000 2.537 110 S HA 0.252 4.723 4.470 0.002 0.000 0.286 110 S C 0.270 174.904 174.600 0.056 0.000 1.299 110 S CA -0.158 58.080 58.200 0.064 0.000 1.067 110 S CB 0.119 63.359 63.200 0.067 0.000 0.864 110 S HN 0.499 nan 8.310 nan 0.000 0.494 111 S N 2.098 117.833 115.700 0.058 0.000 2.599 111 S HA 0.877 5.348 4.470 0.002 0.000 0.294 111 S C -0.557 174.086 174.600 0.071 0.000 1.094 111 S CA -0.736 57.493 58.200 0.048 0.000 0.931 111 S CB 1.873 65.089 63.200 0.028 0.000 1.093 111 S HN 0.508 nan 8.310 nan 0.000 0.488 112 S N -0.062 115.668 115.700 0.050 0.000 2.625 112 S HA 0.786 5.257 4.470 0.002 0.000 0.271 112 S C -1.469 173.101 174.600 -0.050 0.000 1.161 112 S CA -0.682 57.544 58.200 0.044 0.000 0.820 112 S CB 1.659 64.910 63.200 0.086 0.000 1.137 112 S HN 0.810 nan 8.310 nan 0.000 0.470 113 V N 1.953 121.813 119.914 -0.091 0.000 2.789 113 V HA 0.868 4.989 4.120 0.002 0.000 0.311 113 V C -0.525 175.430 176.094 -0.232 0.000 1.073 113 V CA -0.495 61.724 62.300 -0.135 0.000 0.921 113 V CB 1.980 33.765 31.823 -0.063 0.000 1.009 113 V HN 1.060 nan 8.190 nan 0.000 0.426 114 S N 4.288 119.832 115.700 -0.259 0.000 2.651 114 S HA 0.893 5.364 4.470 0.002 0.000 0.279 114 S C -0.867 173.652 174.600 -0.135 0.000 1.148 114 S CA -0.786 57.253 58.200 -0.268 0.000 0.837 114 S CB 2.280 65.190 63.200 -0.483 0.000 1.138 114 S HN 0.976 nan 8.310 nan 0.000 0.478 115 I N -1.754 118.771 120.570 -0.075 0.000 3.145 115 I HA 0.744 4.915 4.170 0.002 0.000 0.313 115 I C -1.530 174.572 176.117 -0.025 0.000 1.122 115 I CA -1.508 59.769 61.300 -0.040 0.000 0.987 115 I CB 1.540 39.541 38.000 0.002 0.000 1.236 115 I HN 0.610 nan 8.210 nan 0.000 0.453 116 L N 2.256 123.465 121.223 -0.023 0.000 2.305 116 L HA 0.466 4.807 4.340 0.002 0.000 0.281 116 L C -0.933 175.940 176.870 0.006 0.000 1.085 116 L CA 0.687 55.515 54.840 -0.021 0.000 0.813 116 L CB 0.691 42.723 42.059 -0.046 0.000 1.157 116 L HN 0.717 nan 8.230 nan 0.000 0.436 117 D N 4.026 124.437 120.400 0.018 0.000 2.405 117 D HA 0.537 5.178 4.640 0.002 0.000 0.264 117 D C 0.433 176.757 176.300 0.041 0.000 1.240 117 D CA 0.811 54.827 54.000 0.028 0.000 0.893 117 D CB 0.402 41.217 40.800 0.026 0.000 1.198 117 D HN 0.863 nan 8.370 nan 0.000 0.514 118 G N 2.286 111.113 108.800 0.045 0.000 2.531 118 G HA2 -0.273 3.688 3.960 0.002 0.000 0.274 118 G HA3 -0.273 3.688 3.960 0.002 0.000 0.274 118 G C 1.151 176.126 174.900 0.125 0.000 1.159 118 G CA 0.334 45.481 45.100 0.079 0.000 0.969 118 G HN 1.012 nan 8.290 nan 0.000 0.554 119 A N -0.003 122.925 122.820 0.181 0.000 2.235 119 A HA 0.396 4.717 4.320 0.002 0.000 0.208 119 A C 0.739 178.455 177.584 0.220 0.000 1.172 119 A CA 1.803 54.025 52.037 0.308 0.000 0.786 119 A CB -0.171 19.001 19.000 0.286 0.000 0.804 119 A HN 0.580 nan 8.150 nan 0.000 0.479 120 D N -0.350 120.124 120.400 0.123 0.000 2.299 120 D HA 0.499 5.140 4.640 0.002 0.000 0.243 120 D C -0.018 176.316 176.300 0.057 0.000 0.982 120 D CA -0.258 53.797 54.000 0.092 0.000 0.924 120 D CB 1.627 42.476 40.800 0.081 0.000 1.238 120 D HN 0.390 nan 8.370 nan 0.000 0.484 121 I N -1.815 118.789 120.570 0.056 0.000 2.566 121 I HA 0.613 4.784 4.170 0.002 0.000 0.303 121 I C -0.472 175.700 176.117 0.092 0.000 0.983 121 I CA -0.877 60.444 61.300 0.034 0.000 1.235 121 I CB 1.869 39.862 38.000 -0.012 0.000 1.386 121 I HN 0.018 nan 8.210 nan 0.000 0.494 122 V N 6.152 126.110 119.914 0.073 0.000 2.588 122 V HA 0.439 4.560 4.120 0.002 0.000 0.304 122 V C -1.091 175.086 176.094 0.137 0.000 1.042 122 V CA -0.409 61.980 62.300 0.147 0.000 0.877 122 V CB 1.558 33.446 31.823 0.107 0.000 0.996 122 V HN 0.643 nan 8.190 nan 0.000 0.425 123 Y N 5.364 125.690 120.300 0.042 0.000 2.465 123 Y HA 0.304 4.855 4.550 0.001 0.000 0.331 123 Y C 1.199 177.140 175.900 0.068 0.000 1.102 123 Y CA 0.893 59.021 58.100 0.046 0.000 1.358 123 Y CB 1.567 40.050 38.460 0.039 0.000 1.213 123 Y HN 0.617 nan 8.280 nan 0.000 0.525 124 V N -0.260 119.724 119.914 0.116 0.000 3.548 124 V HA 0.748 4.869 4.120 0.002 0.000 0.279 124 V C 0.380 176.528 176.094 0.090 0.000 1.446 124 V CA 0.332 62.698 62.300 0.111 0.000 1.023 124 V CB -0.152 31.707 31.823 0.060 0.000 0.820 124 V HN 0.676 nan 8.190 nan 0.000 0.438 125 A N 1.027 123.899 122.820 0.087 0.000 2.604 125 A HA 0.915 5.236 4.320 0.002 0.000 0.295 125 A C -0.691 176.958 177.584 0.109 0.000 1.067 125 A CA -0.561 51.528 52.037 0.087 0.000 0.683 125 A CB 1.971 20.999 19.000 0.047 0.000 1.281 125 A HN 0.672 nan 8.150 nan 0.000 0.407 126 R N 0.156 120.721 120.500 0.108 0.000 2.692 126 R HA 0.762 5.103 4.340 0.002 0.000 0.269 126 R C -2.497 173.853 176.300 0.084 0.000 1.030 126 R CA -0.576 55.594 56.100 0.116 0.000 0.882 126 R CB 1.613 31.998 30.300 0.141 0.000 1.250 126 R HN 0.727 nan 8.270 nan 0.000 0.465 127 V N 2.980 122.941 119.914 0.078 0.000 2.567 127 V HA 0.464 4.585 4.120 0.002 0.000 0.298 127 V C -2.405 173.729 176.094 0.066 0.000 1.047 127 V CA -1.517 60.822 62.300 0.065 0.000 0.880 127 V CB 2.139 33.997 31.823 0.057 0.000 1.009 127 V HN 0.739 nan 8.190 nan 0.000 0.429 128 P HA 0.487 nan 4.420 nan 0.000 0.286 128 P C -1.122 176.214 177.300 0.061 0.000 1.261 128 P CA -0.465 62.669 63.100 0.056 0.000 0.821 128 P CB 2.167 33.893 31.700 0.044 0.000 1.013 129 V N 1.631 121.583 119.914 0.063 0.000 2.444 129 V HA 0.324 4.445 4.120 0.002 0.000 0.294 129 V C 0.269 176.396 176.094 0.056 0.000 1.022 129 V CA -0.385 61.959 62.300 0.072 0.000 0.850 129 V CB 1.643 33.522 31.823 0.094 0.000 0.992 129 V HN 0.584 nan 8.190 nan 0.000 0.426 130 S N 5.612 121.341 115.700 0.047 0.000 2.462 130 S HA 0.792 5.262 4.470 0.002 0.000 0.294 130 S C -0.099 174.516 174.600 0.025 0.000 1.144 130 S CA -0.626 57.593 58.200 0.032 0.000 1.088 130 S CB 0.472 63.688 63.200 0.026 0.000 1.009 130 S HN 0.885 nan 8.310 nan 0.000 0.484 131 R N 3.059 123.571 120.500 0.019 0.000 3.278 131 R HA 0.587 4.928 4.340 0.002 0.000 0.256 131 R C -0.405 175.898 176.300 0.005 0.000 1.230 131 R CA -1.055 55.050 56.100 0.009 0.000 1.006 131 R CB 0.033 30.337 30.300 0.006 0.000 1.440 131 R HN 0.442 nan 8.270 nan 0.000 0.449 135 V N 2.443 122.372 119.914 0.025 0.000 2.353 135 V HA 0.698 4.819 4.120 0.002 0.000 0.264 135 V C 0.774 176.877 176.094 0.014 0.000 1.049 135 V CA -0.135 62.178 62.300 0.021 0.000 0.896 135 V CB 0.920 32.765 31.823 0.037 0.000 1.025 135 V HN 1.073 nan 8.190 nan 0.000 0.475 136 G N 5.608 114.403 108.800 -0.008 0.000 2.702 136 G HA2 0.747 4.708 3.960 0.002 0.000 0.295 136 G HA3 0.747 4.708 3.960 0.002 0.000 0.295 136 G C -1.108 173.750 174.900 -0.071 0.000 1.446 136 G CA -0.376 44.712 45.100 -0.021 0.000 0.983 136 G HN 0.577 nan 8.290 nan 0.000 0.520 137 I N 2.194 122.695 120.570 -0.114 0.000 2.533 137 I HA 0.354 4.525 4.170 0.002 0.000 0.290 137 I C 0.434 176.432 176.117 -0.199 0.000 1.056 137 I CA -0.829 60.316 61.300 -0.258 0.000 1.057 137 I CB 2.713 40.371 38.000 -0.570 0.000 1.240 137 I HN 0.547 nan 8.210 nan 0.000 0.423 138 T N 3.496 117.959 114.554 -0.151 0.000 2.899 138 T HA 0.577 4.928 4.350 0.002 0.000 0.284 138 T C 0.202 174.903 174.700 0.003 0.000 1.004 138 T CA -0.702 61.373 62.100 -0.041 0.000 1.043 138 T CB 1.219 70.079 68.868 -0.014 0.000 1.013 138 T HN 0.283 nan 8.240 nan 0.000 0.518 139 I N 1.974 122.601 120.570 0.094 0.000 2.845 139 I HA 0.256 4.427 4.170 0.002 0.000 0.296 139 I C 1.686 177.880 176.117 0.127 0.000 1.216 139 I CA 1.375 62.769 61.300 0.158 0.000 1.438 139 I CB -0.062 38.033 38.000 0.158 0.000 1.342 139 I HN 1.141 nan 8.210 nan 0.000 0.577 140 G N 3.431 112.325 108.800 0.158 0.000 2.217 140 G HA2 -0.243 3.718 3.960 0.002 0.000 0.246 140 G HA3 -0.243 3.718 3.960 0.002 0.000 0.246 140 G C 0.422 175.374 174.900 0.085 0.000 0.990 140 G CA 0.080 45.248 45.100 0.114 0.000 0.627 140 G HN 0.586 nan 8.290 nan 0.000 0.522 141 T N 1.957 116.547 114.554 0.060 0.000 2.916 141 T HA 0.501 4.852 4.350 0.002 0.000 0.303 141 T C 0.588 175.342 174.700 0.090 0.000 1.025 141 T CA 0.288 62.385 62.100 -0.006 0.000 1.142 141 T CB 0.769 69.523 68.868 -0.190 0.000 0.947 141 T HN 0.463 nan 8.240 nan 0.000 0.544 142 R N 2.362 122.901 120.500 0.064 0.000 2.562 142 R HA 0.714 5.055 4.340 0.002 0.000 0.298 142 R C -0.827 175.519 176.300 0.077 0.000 0.961 142 R CA -0.710 55.449 56.100 0.098 0.000 0.881 142 R CB 1.460 31.799 30.300 0.066 0.000 1.159 142 R HN 0.471 nan 8.270 nan 0.000 0.450 143 L N 2.880 124.166 121.223 0.106 0.000 2.376 143 L HA 0.569 4.910 4.340 0.002 0.000 0.258 143 L C -2.368 174.530 176.870 0.048 0.000 1.013 143 L CA -2.624 52.254 54.840 0.063 0.000 0.822 143 L CB 2.826 44.933 42.059 0.080 0.000 1.388 143 L HN 0.385 nan 8.230 nan 0.000 0.413 144 P HA 0.057 nan 4.420 nan 0.000 0.271 144 P C 0.102 177.374 177.300 -0.045 0.000 1.220 144 P CA -0.118 62.987 63.100 0.009 0.000 0.768 144 P CB 1.273 32.919 31.700 -0.090 0.000 0.848 145 A N 4.451 127.319 122.820 0.080 0.000 1.940 145 A HA -0.235 4.086 4.320 0.002 0.000 0.219 145 A C 1.906 179.519 177.584 0.049 0.000 1.176 145 A CA 1.752 53.813 52.037 0.041 0.000 0.631 145 A CB -1.782 17.217 19.000 -0.003 0.000 0.814 145 A HN 0.704 nan 8.150 nan 0.000 0.446 146 Y N -2.009 118.385 120.300 0.157 0.000 2.421 146 Y HA 0.316 4.867 4.550 0.002 0.000 0.292 146 Y C 1.752 177.705 175.900 0.089 0.000 1.136 146 Y CA 0.621 58.812 58.100 0.151 0.000 1.255 146 Y CB -0.476 38.107 38.460 0.205 0.000 0.991 146 Y HN 0.177 nan 8.280 nan 0.000 0.552 147 A N 0.653 123.116 122.820 -0.594 0.000 2.500 147 A HA 0.376 4.697 4.320 0.002 0.000 0.267 147 A C 0.500 177.981 177.584 -0.172 0.000 1.290 147 A CA 0.303 52.096 52.037 -0.407 0.000 0.928 147 A CB -0.786 17.829 19.000 -0.643 0.000 1.066 147 A HN 0.432 nan 8.150 nan 0.000 0.516 148 T N -2.043 112.451 114.554 -0.101 0.000 2.906 148 T HA 0.594 4.945 4.350 0.002 0.000 0.295 148 T C 0.227 174.915 174.700 -0.020 0.000 1.061 148 T CA 0.058 62.136 62.100 -0.037 0.000 1.000 148 T CB 1.413 70.279 68.868 -0.003 0.000 1.103 148 T HN 0.443 nan 8.240 nan 0.000 0.486 152 R N 0.674 121.156 120.500 -0.030 0.000 2.092 152 R HA 0.068 4.409 4.340 0.002 0.000 0.231 152 R C 2.452 178.732 176.300 -0.033 0.000 1.119 152 R CA 1.442 57.532 56.100 -0.017 0.000 0.970 152 R CB -0.360 29.948 30.300 0.012 0.000 0.864 152 R HN 0.274 nan 8.270 nan 0.000 0.440 153 V N 1.616 121.507 119.914 -0.038 0.000 2.295 153 V HA -0.242 3.879 4.120 0.002 0.000 0.246 153 V C 2.302 178.362 176.094 -0.055 0.000 1.049 153 V CA 1.697 63.971 62.300 -0.042 0.000 1.024 153 V CB -0.367 31.429 31.823 -0.046 0.000 0.648 153 V HN 0.268 nan 8.190 nan 0.000 0.447 154 L N -0.938 120.242 121.223 -0.071 0.000 2.027 154 L HA -0.166 4.175 4.340 0.002 0.000 0.206 154 L C 2.380 179.189 176.870 -0.101 0.000 1.074 154 L CA 1.444 56.235 54.840 -0.082 0.000 0.745 154 L CB -0.497 41.509 42.059 -0.088 0.000 0.898 154 L HN 0.283 nan 8.230 nan 0.000 0.433 155 L N -0.386 120.756 121.223 -0.136 0.000 2.079 155 L HA -0.219 4.122 4.340 0.002 0.000 0.210 155 L C 2.847 179.661 176.870 -0.093 0.000 1.081 155 L CA 1.131 55.865 54.840 -0.176 0.000 0.752 155 L CB -0.806 41.110 42.059 -0.239 0.000 0.896 155 L HN 0.257 nan 8.230 nan 0.000 0.433 156 A N 0.269 123.054 122.820 -0.058 0.000 2.024 156 A HA -0.150 4.171 4.320 0.002 0.000 0.220 156 A C 2.258 179.823 177.584 -0.032 0.000 1.164 156 A CA 1.761 53.779 52.037 -0.033 0.000 0.643 156 A CB -1.015 17.972 19.000 -0.023 0.000 0.806 156 A HN 0.474 nan 8.150 nan 0.000 0.451 157 G N -1.191 107.583 108.800 -0.042 0.000 2.985 157 G HA2 0.338 4.299 3.960 0.002 0.000 0.209 157 G HA3 0.338 4.299 3.960 0.002 0.000 0.209 157 G C 0.510 175.389 174.900 -0.034 0.000 1.165 157 G CA -0.304 44.775 45.100 -0.036 0.000 0.776 157 G HN 0.396 nan 8.290 nan 0.000 0.541 158 L N 1.251 122.449 121.223 -0.040 0.000 2.417 158 L HA 0.276 4.617 4.340 0.002 0.000 0.268 158 L C -1.890 174.971 176.870 -0.014 0.000 1.158 158 L CA -1.867 52.954 54.840 -0.031 0.000 0.819 158 L CB 1.021 43.055 42.059 -0.042 0.000 1.112 158 L HN -0.071 nan 8.230 nan 0.000 0.458 159 P HA 0.025 nan 4.420 nan 0.000 0.269 159 P C -0.146 177.158 177.300 0.008 0.000 1.215 159 P CA -0.265 62.836 63.100 0.001 0.000 0.780 159 P CB 0.554 32.255 31.700 0.003 0.000 0.898 160 D N 1.010 121.416 120.400 0.010 0.000 2.158 160 D HA -0.191 4.450 4.640 0.002 0.000 0.197 160 D C 1.347 177.662 176.300 0.024 0.000 0.995 160 D CA 1.496 55.506 54.000 0.017 0.000 0.846 160 D CB -0.353 40.455 40.800 0.014 0.000 0.941 160 D HN 0.557 nan 8.370 nan 0.000 0.456 161 D N 0.572 120.984 120.400 0.021 0.000 2.149 161 D HA -0.144 4.497 4.640 0.002 0.000 0.201 161 D C 1.630 177.951 176.300 0.035 0.000 0.972 161 D CA 0.829 54.843 54.000 0.024 0.000 0.835 161 D CB -0.654 40.157 40.800 0.017 0.000 0.966 161 D HN 0.272 nan 8.370 nan 0.000 0.476 162 E N -0.183 120.038 120.200 0.034 0.000 2.072 162 E HA -0.079 4.272 4.350 0.002 0.000 0.190 162 E C 2.139 178.787 176.600 0.080 0.000 0.982 162 E CA 0.234 56.663 56.400 0.048 0.000 0.803 162 E CB -0.099 29.619 29.700 0.029 0.000 0.755 162 E HN 0.124 nan 8.360 nan 0.000 0.453 163 L N 1.907 123.167 121.223 0.062 0.000 1.989 163 L HA -0.225 4.116 4.340 0.002 0.000 0.211 163 L C 1.554 178.510 176.870 0.144 0.000 1.071 163 L CA 1.978 56.875 54.840 0.094 0.000 0.749 163 L CB -0.434 41.656 42.059 0.051 0.000 0.890 163 L HN 0.003 nan 8.230 nan 0.000 0.431 164 D N -0.253 120.198 120.400 0.086 0.000 2.117 164 D HA -0.159 4.481 4.640 0.002 0.000 0.197 164 D C 2.168 178.505 176.300 0.062 0.000 0.987 164 D CA 1.538 55.578 54.000 0.066 0.000 0.829 164 D CB -0.198 40.625 40.800 0.038 0.000 0.961 164 D HN 0.525 nan 8.370 nan 0.000 0.460 165 A N 0.308 123.170 122.820 0.070 0.000 1.898 165 A HA -0.214 4.107 4.320 0.002 0.000 0.216 165 A C 2.189 179.815 177.584 0.070 0.000 1.181 165 A CA 1.313 53.383 52.037 0.055 0.000 0.620 165 A CB -1.116 17.916 19.000 0.053 0.000 0.819 165 A HN 0.344 nan 8.150 nan 0.000 0.442 166 Y N 0.703 121.006 120.300 0.006 0.000 2.114 166 Y HA -0.237 4.314 4.550 0.002 0.000 0.282 166 Y C 1.882 177.783 175.900 0.001 0.000 1.165 166 Y CA 2.123 60.229 58.100 0.010 0.000 1.148 166 Y CB -0.341 38.131 38.460 0.020 0.000 0.972 166 Y HN 0.219 nan 8.280 nan 0.000 0.504 167 L N -0.122 121.054 121.223 -0.078 0.000 2.093 167 L HA -0.147 4.194 4.340 0.002 0.000 0.208 167 L C 2.465 179.229 176.870 -0.177 0.000 1.085 167 L CA 1.548 56.285 54.840 -0.170 0.000 0.755 167 L CB -0.572 41.495 42.059 0.014 0.000 0.904 167 L HN 0.191 nan 8.230 nan 0.000 0.435 168 E N 1.092 121.231 120.200 -0.101 0.000 2.118 168 E HA -0.220 4.131 4.350 0.002 0.000 0.195 168 E C 1.865 178.397 176.600 -0.113 0.000 0.992 168 E CA 1.521 57.872 56.400 -0.083 0.000 0.804 168 E CB 0.037 29.712 29.700 -0.041 0.000 0.741 168 E HN 0.277 nan 8.360 nan 0.000 0.458 169 K N -0.560 119.753 120.400 -0.145 0.000 2.487 169 K HA 0.072 4.393 4.320 0.002 0.000 0.192 169 K C -0.093 176.383 176.600 -0.207 0.000 1.027 169 K CA -0.249 55.952 56.287 -0.144 0.000 1.054 169 K CB 0.143 32.581 32.500 -0.103 0.000 0.824 169 K HN 0.081 nan 8.250 nan 0.000 0.510 170 L N 1.749 122.787 121.223 -0.309 0.000 2.290 170 L HA 0.159 4.500 4.340 0.002 0.000 0.284 170 L C -0.650 176.062 176.870 -0.262 0.000 1.078 170 L CA 0.117 54.737 54.840 -0.368 0.000 0.815 170 L CB 0.889 42.595 42.059 -0.587 0.000 1.162 170 L HN -0.072 nan 8.230 nan 0.000 0.435 171 D N 6.120 126.391 120.400 -0.215 0.000 2.443 171 D HA 0.221 4.862 4.640 0.002 0.000 0.221 171 D C -0.159 175.995 176.300 -0.244 0.000 1.097 171 D CA -0.325 53.569 54.000 -0.177 0.000 0.865 171 D CB 0.532 41.272 40.800 -0.100 0.000 1.034 171 D HN 0.502 nan 8.370 nan 0.000 0.511 172 I N 3.112 123.486 120.570 -0.326 0.000 2.533 172 I HA -0.030 4.141 4.170 0.002 0.000 0.284 172 I C 0.924 176.944 176.117 -0.163 0.000 1.109 172 I CA 0.169 61.190 61.300 -0.465 0.000 1.412 172 I CB 0.665 38.420 38.000 -0.408 0.000 1.396 172 I HN 0.142 nan 8.210 nan 0.000 0.543 173 Q N 5.556 125.358 119.800 0.003 0.000 2.235 173 Q HA 0.372 4.713 4.340 0.002 0.000 0.256 173 Q C -0.029 176.054 176.000 0.138 0.000 0.951 173 Q CA -0.918 54.942 55.803 0.095 0.000 0.890 173 Q CB 1.771 30.591 28.738 0.136 0.000 1.279 173 Q HN 0.431 nan 8.270 nan 0.000 0.444 174 R N 2.964 123.514 120.500 0.083 0.000 2.878 174 R HA 0.062 4.403 4.340 0.002 0.000 0.239 174 R C 0.362 176.707 176.300 0.076 0.000 1.515 174 R CA 0.047 56.193 56.100 0.077 0.000 1.210 174 R CB -0.380 29.948 30.300 0.047 0.000 1.209 174 R HN 0.727 nan 8.270 nan 0.000 0.610 175 L N 1.135 122.414 121.223 0.092 0.000 2.109 175 L HA -0.043 4.298 4.340 0.002 0.000 0.207 175 L C 1.362 178.257 176.870 0.040 0.000 1.086 175 L CA 1.164 56.040 54.840 0.060 0.000 0.760 175 L CB -0.318 41.767 42.059 0.044 0.000 0.910 175 L HN 0.562 nan 8.230 nan 0.000 0.437 176 T N -4.483 110.097 114.554 0.043 0.000 2.804 176 T HA 0.152 4.503 4.350 0.002 0.000 0.290 176 T C 0.640 175.362 174.700 0.036 0.000 1.099 176 T CA -0.417 61.702 62.100 0.033 0.000 1.011 176 T CB 1.740 70.625 68.868 0.028 0.000 1.291 176 T HN 0.276 nan 8.240 nan 0.000 0.523 177 E N 0.198 120.415 120.200 0.029 0.000 2.333 177 E HA -0.113 4.238 4.350 0.002 0.000 0.198 177 E C 1.648 178.268 176.600 0.032 0.000 1.007 177 E CA 0.553 56.970 56.400 0.028 0.000 0.845 177 E CB -0.103 29.610 29.700 0.022 0.000 0.766 177 E HN 0.588 nan 8.360 nan 0.000 0.507 178 R N 0.641 121.162 120.500 0.035 0.000 2.265 178 R HA 0.104 4.445 4.340 0.002 0.000 0.194 178 R C 0.266 176.596 176.300 0.050 0.000 0.931 178 R CA 0.351 56.474 56.100 0.038 0.000 1.032 178 R CB 0.304 30.625 30.300 0.035 0.000 0.980 178 R HN 0.048 nan 8.270 nan 0.000 0.497 179 T N 2.191 116.782 114.554 0.061 0.000 2.905 179 T HA 0.018 4.369 4.350 0.002 0.000 0.299 179 T C 0.738 175.493 174.700 0.093 0.000 1.024 179 T CA 0.250 62.404 62.100 0.090 0.000 1.151 179 T CB 0.700 69.641 68.868 0.122 0.000 0.987 179 T HN 0.068 nan 8.240 nan 0.000 0.535 180 I N 3.407 124.041 120.570 0.106 0.000 2.775 180 I HA -0.056 4.115 4.170 0.002 0.000 0.290 180 I C 1.835 177.998 176.117 0.076 0.000 1.203 180 I CA 0.369 61.721 61.300 0.086 0.000 1.433 180 I CB 0.800 38.859 38.000 0.098 0.000 1.354 180 I HN 0.876 nan 8.210 nan 0.000 0.579 181 T N 1.682 116.260 114.554 0.039 0.000 3.001 181 T HA 0.402 4.753 4.350 0.002 0.000 0.251 181 T C 0.335 175.025 174.700 -0.018 0.000 1.040 181 T CA -0.124 61.982 62.100 0.010 0.000 0.985 181 T CB 0.411 69.285 68.868 0.010 0.000 1.011 181 T HN 0.587 nan 8.240 nan 0.000 0.509 182 A N 1.006 123.822 122.820 -0.008 0.000 2.350 182 A HA 0.713 5.034 4.320 0.002 0.000 0.324 182 A C 0.991 178.564 177.584 -0.019 0.000 1.118 182 A CA -0.920 51.107 52.037 -0.017 0.000 0.783 182 A CB 1.271 20.268 19.000 -0.004 0.000 1.236 182 A HN 0.204 nan 8.150 nan 0.000 0.457 183 R N 0.591 121.071 120.500 -0.033 0.000 2.075 183 R HA -0.145 4.196 4.340 0.002 0.000 0.232 183 R C 1.215 177.515 176.300 -0.000 0.000 1.126 183 R CA 1.949 58.032 56.100 -0.029 0.000 0.963 183 R CB -0.101 30.170 30.300 -0.048 0.000 0.858 183 R HN 0.936 nan 8.270 nan 0.000 0.435 184 D N 0.266 120.666 120.400 -0.000 0.000 2.144 184 D HA -0.204 4.437 4.640 0.002 0.000 0.200 184 D C 1.598 177.909 176.300 0.018 0.000 0.978 184 D CA 1.010 55.016 54.000 0.010 0.000 0.833 184 D CB -0.496 40.307 40.800 0.005 0.000 0.961 184 D HN 0.251 nan 8.370 nan 0.000 0.470 185 E N -0.379 119.832 120.200 0.018 0.000 2.085 185 E HA -0.172 4.179 4.350 0.002 0.000 0.194 185 E C 2.062 178.686 176.600 0.040 0.000 0.994 185 E CA 0.606 57.022 56.400 0.026 0.000 0.801 185 E CB -0.120 29.595 29.700 0.025 0.000 0.743 185 E HN 0.230 nan 8.360 nan 0.000 0.453 186 L N 1.627 122.878 121.223 0.047 0.000 2.046 186 L HA -0.179 4.161 4.340 0.002 0.000 0.208 186 L C 2.357 179.272 176.870 0.075 0.000 1.077 186 L CA 1.958 56.843 54.840 0.075 0.000 0.747 186 L CB -0.445 41.666 42.059 0.085 0.000 0.896 186 L HN -0.027 nan 8.230 nan 0.000 0.432 187 K N -0.708 119.728 120.400 0.061 0.000 2.026 187 K HA -0.166 4.155 4.320 0.002 0.000 0.208 187 K C 2.010 178.636 176.600 0.044 0.000 1.048 187 K CA 1.352 57.675 56.287 0.059 0.000 0.929 187 K CB -0.285 32.244 32.500 0.047 0.000 0.713 187 K HN 0.428 nan 8.250 nan 0.000 0.439 188 A N 1.152 123.993 122.820 0.036 0.000 1.908 188 A HA -0.148 4.173 4.320 0.002 0.000 0.218 188 A C 2.341 179.944 177.584 0.032 0.000 1.181 188 A CA 1.991 54.046 52.037 0.029 0.000 0.627 188 A CB -0.879 18.135 19.000 0.024 0.000 0.818 188 A HN 0.515 nan 8.150 nan 0.000 0.445 189 A N -0.122 122.723 122.820 0.040 0.000 1.908 189 A HA -0.134 4.187 4.320 0.002 0.000 0.218 189 A C 2.124 179.731 177.584 0.038 0.000 1.181 189 A CA 1.657 53.719 52.037 0.042 0.000 0.627 189 A CB -0.614 18.419 19.000 0.054 0.000 0.818 189 A HN 0.517 nan 8.150 nan 0.000 0.445 190 I N -1.071 119.525 120.570 0.043 0.000 2.252 190 I HA -0.212 3.959 4.170 0.002 0.000 0.245 190 I C 2.197 178.326 176.117 0.019 0.000 1.102 190 I CA 0.749 62.068 61.300 0.031 0.000 1.385 190 I CB -0.203 37.821 38.000 0.040 0.000 1.064 190 I HN 0.222 nan 8.210 nan 0.000 0.414 191 L N 0.566 121.802 121.223 0.022 0.000 2.093 191 L HA -0.100 4.241 4.340 0.002 0.000 0.208 191 L C 2.584 179.461 176.870 0.012 0.000 1.085 191 L CA 1.895 56.744 54.840 0.015 0.000 0.755 191 L CB -1.069 41.000 42.059 0.016 0.000 0.904 191 L HN 0.181 nan 8.230 nan 0.000 0.435 192 A N -1.469 121.360 122.820 0.016 0.000 2.014 192 A HA -0.087 4.234 4.320 0.002 0.000 0.218 192 A C 2.332 179.924 177.584 0.013 0.000 1.163 192 A CA 1.413 53.459 52.037 0.014 0.000 0.652 192 A CB -0.644 18.367 19.000 0.018 0.000 0.808 192 A HN 0.205 nan 8.150 nan 0.000 0.449 193 V N -0.010 119.913 119.914 0.014 0.000 2.358 193 V HA -0.219 3.902 4.120 0.002 0.000 0.246 193 V C 2.597 178.692 176.094 0.002 0.000 1.047 193 V CA 2.104 64.409 62.300 0.009 0.000 1.035 193 V CB -0.764 31.064 31.823 0.007 0.000 0.658 193 V HN 0.666 nan 8.190 nan 0.000 0.452 194 R N 0.282 120.782 120.500 0.000 0.000 2.091 194 R HA -0.186 4.155 4.340 0.002 0.000 0.238 194 R C 2.266 178.564 176.300 -0.003 0.000 1.136 194 R CA 1.791 57.889 56.100 -0.004 0.000 0.959 194 R CB -0.389 29.909 30.300 -0.003 0.000 0.856 194 R HN 0.491 nan 8.270 nan 0.000 0.437 195 A N 0.969 123.789 122.820 0.001 0.000 1.898 195 A HA -0.135 4.186 4.320 0.002 0.000 0.216 195 A C 1.523 179.107 177.584 0.001 0.000 1.181 195 A CA 1.715 53.752 52.037 0.000 0.000 0.620 195 A CB -0.287 18.714 19.000 0.002 0.000 0.819 195 A HN 0.392 nan 8.150 nan 0.000 0.442 196 D N -1.316 119.087 120.400 0.004 0.000 2.289 196 D HA 0.180 4.821 4.640 0.002 0.000 0.207 196 D C 1.503 177.807 176.300 0.006 0.000 0.966 196 D CA 1.216 55.220 54.000 0.007 0.000 0.868 196 D CB -0.258 40.552 40.800 0.017 0.000 0.943 196 D HN 0.633 nan 8.370 nan 0.000 0.514 197 G N 1.112 109.913 108.800 0.001 0.000 2.162 197 G HA2 -0.272 3.689 3.960 0.002 0.000 0.260 197 G HA3 -0.272 3.689 3.960 0.002 0.000 0.260 197 G C 0.359 175.256 174.900 -0.005 0.000 0.976 197 G CA 0.790 45.887 45.100 -0.005 0.000 0.655 197 G HN 0.512 nan 8.290 nan 0.000 0.533 198 I N -4.008 116.564 120.570 0.004 0.000 3.093 198 I HA 0.772 4.943 4.170 0.002 0.000 0.308 198 I C -0.486 175.636 176.117 0.009 0.000 1.303 198 I CA -1.497 59.804 61.300 0.002 0.000 0.975 198 I CB 1.912 39.918 38.000 0.010 0.000 1.286 198 I HN 0.370 nan 8.210 nan 0.000 0.459 199 C N 3.647 122.947 119.300 -0.001 0.000 2.482 199 C HA 0.838 5.299 4.460 0.002 0.000 0.317 199 C C -0.700 174.288 174.990 -0.004 0.000 1.197 199 C CA -0.250 58.773 59.018 0.007 0.000 1.432 199 C CB 1.108 28.848 27.740 -0.000 0.000 2.062 199 C HN 0.656 nan 8.230 nan 0.000 0.471 200 V N 6.803 126.723 119.914 0.009 0.000 2.370 200 V HA 0.455 4.576 4.120 0.002 0.000 0.283 200 V C -0.229 175.869 176.094 0.007 0.000 1.023 200 V CA -0.379 61.912 62.300 -0.015 0.000 0.857 200 V CB 1.326 33.131 31.823 -0.030 0.000 0.985 200 V HN 0.770 nan 8.190 nan 0.000 0.443 201 L N 4.441 125.665 121.223 0.000 0.000 2.277 201 L HA 0.566 4.907 4.340 0.002 0.000 0.284 201 L C -0.333 176.545 176.870 0.013 0.000 1.028 201 L CA -0.007 54.840 54.840 0.011 0.000 0.835 201 L CB 1.213 43.275 42.059 0.006 0.000 1.215 201 L HN 0.654 nan 8.230 nan 0.000 0.425 202 D N 4.820 125.233 120.400 0.023 0.000 2.499 202 D HA 0.237 4.878 4.640 0.002 0.000 0.225 202 D C -0.048 176.268 176.300 0.027 0.000 1.124 202 D CA 0.193 54.208 54.000 0.026 0.000 0.938 202 D CB 0.334 41.154 40.800 0.034 0.000 1.014 202 D HN 0.600 nan 8.370 nan 0.000 0.517 203 Q N 1.298 121.112 119.800 0.023 0.000 2.503 203 Q HA -0.217 4.124 4.340 0.002 0.000 0.267 203 Q C 0.382 176.396 176.000 0.023 0.000 1.030 203 Q CA 0.845 56.662 55.803 0.023 0.000 1.041 203 Q CB -1.069 27.684 28.738 0.025 0.000 1.406 203 Q HN 0.645 nan 8.270 nan 0.000 0.524 204 E N -0.237 119.977 120.200 0.022 0.000 2.385 204 E HA -0.018 4.333 4.350 0.002 0.000 0.194 204 E C 1.526 178.131 176.600 0.009 0.000 1.013 204 E CA 0.579 56.994 56.400 0.025 0.000 0.866 204 E CB 0.272 29.992 29.700 0.033 0.000 0.832 204 E HN 0.317 nan 8.360 nan 0.000 0.500 205 L N 0.391 121.611 121.223 -0.004 0.000 2.349 205 L HA 0.224 4.565 4.340 0.002 0.000 0.200 205 L C -0.036 176.831 176.870 -0.005 0.000 1.064 205 L CA 1.143 55.971 54.840 -0.020 0.000 0.821 205 L CB 0.778 42.820 42.059 -0.028 0.000 1.027 205 L HN -0.206 nan 8.230 nan 0.000 0.476 206 E N -0.276 119.926 120.200 0.003 0.000 2.308 206 E HA 0.554 4.905 4.350 0.002 0.000 0.275 206 E C -0.985 175.622 176.600 0.012 0.000 0.890 206 E CA -0.556 55.847 56.400 0.006 0.000 0.754 206 E CB 1.842 31.544 29.700 0.003 0.000 1.207 206 E HN 0.237 nan 8.360 nan 0.000 0.426 207 A N 1.293 124.120 122.820 0.013 0.000 2.540 207 A HA 0.402 4.723 4.320 0.002 0.000 0.239 207 A C 1.250 178.843 177.584 0.015 0.000 1.061 207 A CA 1.167 53.212 52.037 0.015 0.000 0.758 207 A CB -0.477 18.531 19.000 0.014 0.000 0.991 207 A HN 0.951 nan 8.150 nan 0.000 0.502 208 G N 0.263 109.074 108.800 0.018 0.000 2.184 208 G HA2 -0.124 3.837 3.960 0.002 0.000 0.264 208 G HA3 -0.124 3.837 3.960 0.002 0.000 0.264 208 G C -0.048 174.867 174.900 0.024 0.000 0.975 208 G CA 0.626 45.737 45.100 0.019 0.000 0.642 208 G HN 1.739 nan 8.290 nan 0.000 0.536 209 L N 0.461 121.698 121.223 0.024 0.000 2.322 209 L HA 0.907 5.248 4.340 0.002 0.000 0.281 209 L C 0.125 177.012 176.870 0.028 0.000 1.014 209 L CA -1.115 53.741 54.840 0.027 0.000 0.815 209 L CB 1.250 43.321 42.059 0.020 0.000 1.247 209 L HN 0.201 nan 8.230 nan 0.000 0.421 210 R N 2.472 122.992 120.500 0.034 0.000 2.740 210 R HA 0.844 5.185 4.340 0.002 0.000 0.282 210 R C -0.953 175.356 176.300 0.014 0.000 0.969 210 R CA -0.524 55.590 56.100 0.023 0.000 0.918 210 R CB 2.172 32.488 30.300 0.027 0.000 1.175 210 R HN 0.883 nan 8.270 nan 0.000 0.464 214 A N 2.002 124.794 122.820 -0.046 0.000 2.413 214 A HA 1.013 5.334 4.320 0.002 0.000 0.307 214 A C -3.065 174.491 177.584 -0.048 0.000 1.087 214 A CA -1.832 50.180 52.037 -0.041 0.000 0.750 214 A CB 1.599 20.574 19.000 -0.041 0.000 1.296 214 A HN 0.611 nan 8.150 nan 0.000 0.423 215 P HA 0.528 nan 4.420 nan 0.000 0.276 215 P C -0.967 176.302 177.300 -0.052 0.000 1.244 215 P CA -0.130 62.941 63.100 -0.048 0.000 0.801 215 P CB 0.967 32.643 31.700 -0.041 0.000 1.006 216 I N 1.727 122.264 120.570 -0.055 0.000 2.410 216 I HA 0.351 4.522 4.170 0.002 0.000 0.286 216 I C 0.791 176.879 176.117 -0.049 0.000 1.009 216 I CA -0.744 60.522 61.300 -0.057 0.000 1.111 216 I CB 1.610 39.572 38.000 -0.063 0.000 1.262 216 I HN 0.121 nan 8.210 nan 0.000 0.443 217 R N 3.561 124.033 120.500 -0.046 0.000 2.410 217 R HA 0.572 4.913 4.340 0.002 0.000 0.288 217 R C 0.471 176.748 176.300 -0.037 0.000 1.051 217 R CA -0.342 55.735 56.100 -0.038 0.000 1.021 217 R CB 1.377 31.657 30.300 -0.034 0.000 1.032 217 R HN 0.773 nan 8.270 nan 0.000 0.481 218 G N 0.149 108.929 108.800 -0.032 0.000 2.583 218 G HA2 0.368 4.329 3.960 0.002 0.000 0.280 218 G HA3 0.368 4.329 3.960 0.002 0.000 0.280 218 G C 0.702 175.586 174.900 -0.026 0.000 1.376 218 G CA -0.021 45.061 45.100 -0.030 0.000 1.043 218 G HN 0.610 nan 8.290 nan 0.000 0.538 219 A N -0.329 122.477 122.820 -0.023 0.000 1.917 219 A HA -0.095 4.226 4.320 0.002 0.000 0.219 219 A C 2.553 180.127 177.584 -0.017 0.000 1.182 219 A CA 2.866 54.892 52.037 -0.019 0.000 0.633 219 A CB -1.011 17.979 19.000 -0.017 0.000 0.819 219 A HN 1.187 nan 8.150 nan 0.000 0.448 220 S N -1.477 114.213 115.700 -0.016 0.000 2.500 220 S HA 0.229 4.700 4.470 0.002 0.000 0.239 220 S C 1.635 176.226 174.600 -0.015 0.000 0.989 220 S CA 1.221 59.413 58.200 -0.015 0.000 0.951 220 S CB -0.773 62.418 63.200 -0.014 0.000 0.759 220 S HN 1.973 nan 8.310 nan 0.000 0.523 221 G N -0.004 108.786 108.800 -0.018 0.000 2.184 221 G HA2 -0.234 3.727 3.960 0.002 0.000 0.264 221 G HA3 -0.234 3.727 3.960 0.002 0.000 0.264 221 G C -0.160 174.728 174.900 -0.020 0.000 0.975 221 G CA 0.377 45.466 45.100 -0.019 0.000 0.642 221 G HN 0.463 nan 8.290 nan 0.000 0.536 222 L N 1.335 122.546 121.223 -0.020 0.000 2.343 222 L HA 0.578 4.919 4.340 0.002 0.000 0.275 222 L C 1.099 177.953 176.870 -0.026 0.000 1.056 222 L CA -0.275 54.553 54.840 -0.021 0.000 0.804 222 L CB 1.284 43.331 42.059 -0.019 0.000 1.203 222 L HN 0.085 nan 8.230 nan 0.000 0.440 223 T N 2.438 116.975 114.554 -0.029 0.000 2.831 223 T HA 0.173 4.524 4.350 0.002 0.000 0.291 223 T C 1.143 175.822 174.700 -0.036 0.000 0.981 223 T CA 0.233 62.312 62.100 -0.035 0.000 1.174 223 T CB 0.233 69.078 68.868 -0.038 0.000 0.929 223 T HN 0.553 nan 8.240 nan 0.000 0.532 224 V N 0.561 120.452 119.914 -0.038 0.000 3.645 224 V HA 0.784 4.905 4.120 0.002 0.000 0.275 224 V C 0.475 176.544 176.094 -0.042 0.000 1.356 224 V CA 0.426 62.705 62.300 -0.036 0.000 1.051 224 V CB -0.542 31.261 31.823 -0.033 0.000 0.828 224 V HN 0.965 nan 8.190 nan 0.000 0.441 225 A N -0.311 122.478 122.820 -0.051 0.000 2.536 225 A HA 0.988 5.309 4.320 0.002 0.000 0.293 225 A C -0.924 176.617 177.584 -0.071 0.000 1.119 225 A CA -0.217 51.782 52.037 -0.062 0.000 0.654 225 A CB 0.979 19.943 19.000 -0.061 0.000 1.291 225 A HN 1.691 nan 8.150 nan 0.000 0.439 226 A N -0.972 121.795 122.820 -0.089 0.000 2.572 226 A HA 0.820 5.141 4.320 0.002 0.000 0.295 226 A C -1.258 176.265 177.584 -0.100 0.000 1.072 226 A CA -0.075 51.908 52.037 -0.089 0.000 0.691 226 A CB 1.327 20.271 19.000 -0.094 0.000 1.291 226 A HN 2.252 nan 8.150 nan 0.000 0.404 227 V N 1.962 121.827 119.914 -0.082 0.000 2.864 227 V HA 0.849 4.970 4.120 0.002 0.000 0.314 227 V C -1.295 174.759 176.094 -0.067 0.000 1.073 227 V CA -0.485 61.770 62.300 -0.075 0.000 0.956 227 V CB 1.969 33.760 31.823 -0.054 0.000 1.023 227 V HN 1.373 nan 8.190 nan 0.000 0.435 228 N N 4.548 123.214 118.700 -0.055 0.000 2.525 228 N HA 0.540 5.281 4.740 0.002 0.000 0.270 228 N C -1.706 173.792 175.510 -0.019 0.000 1.321 228 N CA -0.670 52.356 53.050 -0.040 0.000 0.797 228 N CB 1.961 40.425 38.487 -0.038 0.000 1.529 228 N HN 0.606 nan 8.380 nan 0.000 0.491 229 I N 0.368 120.921 120.570 -0.028 0.000 2.530 229 I HA 0.435 4.606 4.170 0.002 0.000 0.297 229 I C -0.261 175.851 176.117 -0.009 0.000 1.011 229 I CA -0.593 60.693 61.300 -0.023 0.000 1.107 229 I CB 2.046 40.005 38.000 -0.067 0.000 1.285 229 I HN 0.433 nan 8.210 nan 0.000 0.436 230 S N 2.504 118.217 115.700 0.021 0.000 2.542 230 S HA 0.764 5.235 4.470 0.002 0.000 0.293 230 S C -0.629 173.999 174.600 0.047 0.000 1.089 230 S CA -0.604 57.615 58.200 0.032 0.000 0.961 230 S CB 2.243 65.476 63.200 0.055 0.000 1.062 230 S HN 0.691 nan 8.310 nan 0.000 0.483 231 T N 2.084 116.674 114.554 0.060 0.000 2.885 231 T HA 0.529 4.880 4.350 0.002 0.000 0.322 231 T C -3.132 171.631 174.700 0.106 0.000 1.387 231 T CA -1.571 60.596 62.100 0.112 0.000 1.041 231 T CB 1.303 70.281 68.868 0.183 0.000 1.287 231 T HN 0.191 nan 8.240 nan 0.000 0.491 232 P HA 0.218 nan 4.420 nan 0.000 0.265 232 P C 0.356 177.708 177.300 0.087 0.000 1.193 232 P CA 0.067 63.208 63.100 0.068 0.000 0.765 232 P CB 0.396 32.121 31.700 0.041 0.000 0.823 233 A N 4.258 127.115 122.820 0.062 0.000 1.986 233 A HA -0.204 4.117 4.320 0.002 0.000 0.220 233 A C 2.024 179.638 177.584 0.049 0.000 1.171 233 A CA 2.166 54.240 52.037 0.063 0.000 0.640 233 A CB -1.462 17.563 19.000 0.042 0.000 0.811 233 A HN 0.558 nan 8.150 nan 0.000 0.451 234 A N -1.012 121.820 122.820 0.020 0.000 2.167 234 A HA 0.022 4.343 4.320 0.002 0.000 0.214 234 A C 2.103 179.648 177.584 -0.064 0.000 1.151 234 A CA 0.876 52.905 52.037 -0.012 0.000 0.735 234 A CB -0.334 18.657 19.000 -0.016 0.000 0.802 234 A HN 0.538 nan 8.150 nan 0.000 0.467 235 R N -2.087 118.358 120.500 -0.091 0.000 2.153 235 R HA 0.089 4.430 4.340 0.002 0.000 0.218 235 R C -0.683 175.243 176.300 -0.625 0.000 1.072 235 R CA 0.745 56.644 56.100 -0.334 0.000 0.990 235 R CB 0.044 30.126 30.300 -0.363 0.000 0.889 235 R HN 0.580 nan 8.270 nan 0.000 0.452 236 Y N -0.858 119.444 120.300 0.004 0.000 2.504 236 Y HA 0.149 4.700 4.550 0.001 0.000 0.344 236 Y C 0.022 175.925 175.900 0.005 0.000 1.023 236 Y CA -1.181 56.921 58.100 0.003 0.000 1.020 236 Y CB 1.740 40.197 38.460 -0.005 0.000 1.282 236 Y HN -0.104 nan 8.280 nan 0.000 0.454 237 S N 1.710 117.507 115.700 0.161 0.000 2.600 237 S HA 0.256 4.727 4.470 0.002 0.000 0.265 237 S C 0.972 175.644 174.600 0.119 0.000 1.325 237 S CA -0.661 57.605 58.200 0.110 0.000 1.002 237 S CB 0.672 63.924 63.200 0.086 0.000 0.921 237 S HN 0.795 nan 8.310 nan 0.000 0.554 238 L N 0.639 121.921 121.223 0.099 0.000 2.042 238 L HA -0.158 4.183 4.340 0.002 0.000 0.210 238 L C 2.979 179.952 176.870 0.170 0.000 1.076 238 L CA 2.093 56.998 54.840 0.107 0.000 0.749 238 L CB -0.711 41.431 42.059 0.138 0.000 0.893 238 L HN 0.959 nan 8.230 nan 0.000 0.432 239 E N 0.472 120.769 120.200 0.163 0.000 2.065 239 E HA -0.305 4.046 4.350 0.002 0.000 0.201 239 E C 1.658 178.334 176.600 0.127 0.000 1.016 239 E CA 2.039 58.532 56.400 0.154 0.000 0.818 239 E CB -0.004 29.753 29.700 0.096 0.000 0.749 239 E HN 0.455 nan 8.360 nan 0.000 0.453 240 D N 0.577 121.043 120.400 0.111 0.000 2.123 240 D HA -0.181 4.460 4.640 0.002 0.000 0.196 240 D C 2.205 178.516 176.300 0.018 0.000 0.992 240 D CA 0.990 55.056 54.000 0.111 0.000 0.833 240 D CB -0.328 40.615 40.800 0.239 0.000 0.954 240 D HN 0.311 nan 8.370 nan 0.000 0.455 241 L N 0.332 121.527 121.223 -0.046 0.000 2.017 241 L HA -0.187 4.154 4.340 0.002 0.000 0.208 241 L C 2.526 179.278 176.870 -0.197 0.000 1.073 241 L CA 1.162 55.875 54.840 -0.211 0.000 0.745 241 L CB -0.630 41.254 42.059 -0.290 0.000 0.894 241 L HN 0.184 nan 8.230 nan 0.000 0.432 242 H N -0.886 118.170 119.070 -0.023 0.000 2.423 242 H HA -0.039 4.518 4.556 0.002 0.000 0.297 242 H C 2.536 177.854 175.328 -0.017 0.000 1.075 242 H CA 1.468 57.505 56.048 -0.018 0.000 1.342 242 H CB 0.217 29.975 29.762 -0.006 0.000 1.395 242 H HN 0.276 nan 8.280 nan 0.000 0.530 243 S N -0.077 115.680 115.700 0.095 0.000 2.421 243 S HA -0.049 4.422 4.470 0.002 0.000 0.224 243 S C 1.260 175.873 174.600 0.022 0.000 1.035 243 S CA 0.914 59.148 58.200 0.057 0.000 0.953 243 S CB 0.346 63.580 63.200 0.057 0.000 0.810 243 S HN 0.425 nan 8.310 nan 0.000 0.497 244 D N 0.397 120.794 120.400 -0.004 0.000 2.840 244 D HA 0.211 4.852 4.640 0.002 0.000 0.277 244 D C 1.654 177.914 176.300 -0.066 0.000 1.066 244 D CA 0.303 54.291 54.000 -0.020 0.000 0.979 244 D CB -0.405 40.397 40.800 0.005 0.000 1.157 244 D HN 0.110 nan 8.370 nan 0.000 0.466 245 L N 0.888 122.033 121.223 -0.131 0.000 2.102 245 L HA 0.131 4.472 4.340 0.002 0.000 0.202 245 L C 2.392 179.188 176.870 -0.123 0.000 1.076 245 L CA 0.853 55.590 54.840 -0.171 0.000 0.761 245 L CB -0.477 41.396 42.059 -0.310 0.000 0.921 245 L HN -0.020 nan 8.230 nan 0.000 0.444 246 I N -0.233 120.266 120.570 -0.118 0.000 2.286 246 I HA -0.222 3.948 4.170 0.002 0.000 0.248 246 I C -0.446 175.646 176.117 -0.042 0.000 1.115 246 I CA 1.195 62.445 61.300 -0.083 0.000 1.392 246 I CB -1.293 36.657 38.000 -0.083 0.000 1.065 246 I HN 0.228 nan 8.210 nan 0.000 0.418 247 P HA -0.114 nan 4.420 nan 0.000 0.216 247 P C 1.779 179.065 177.300 -0.024 0.000 1.150 247 P CA 1.413 64.503 63.100 -0.016 0.000 0.837 247 P CB 0.047 31.743 31.700 -0.007 0.000 0.786 248 S N -0.486 115.194 115.700 -0.034 0.000 2.368 248 S HA -0.142 4.329 4.470 0.002 0.000 0.225 248 S C 1.778 176.358 174.600 -0.034 0.000 1.030 248 S CA 1.020 59.200 58.200 -0.032 0.000 0.999 248 S CB -1.176 61.998 63.200 -0.043 0.000 0.844 248 S HN 0.077 nan 8.310 nan 0.000 0.459 249 L N 2.022 123.218 121.223 -0.045 0.000 2.046 249 L HA -0.038 4.303 4.340 0.002 0.000 0.208 249 L C 2.174 179.020 176.870 -0.040 0.000 1.077 249 L CA 1.695 56.508 54.840 -0.045 0.000 0.747 249 L CB -0.390 41.635 42.059 -0.057 0.000 0.896 249 L HN 0.110 nan 8.230 nan 0.000 0.432 250 R N -0.733 119.746 120.500 -0.036 0.000 2.096 250 R HA -0.117 4.223 4.340 0.002 0.000 0.235 250 R C 2.236 178.515 176.300 -0.036 0.000 1.127 250 R CA 1.693 57.773 56.100 -0.032 0.000 0.968 250 R CB -0.679 29.607 30.300 -0.022 0.000 0.861 250 R HN 0.555 nan 8.270 nan 0.000 0.440 251 V N -1.875 118.021 119.914 -0.030 0.000 2.453 251 V HA -0.122 3.999 4.120 0.002 0.000 0.247 251 V C 1.870 177.937 176.094 -0.044 0.000 1.048 251 V CA 1.916 64.198 62.300 -0.031 0.000 1.049 251 V CB -0.797 31.016 31.823 -0.016 0.000 0.672 251 V HN 0.129 nan 8.190 nan 0.000 0.457 252 T N 1.447 115.979 114.554 -0.037 0.000 2.684 252 T HA -0.141 4.210 4.350 0.002 0.000 0.267 252 T C 2.225 176.864 174.700 -0.100 0.000 1.036 252 T CA 2.294 64.366 62.100 -0.048 0.000 1.148 252 T CB -0.715 68.147 68.868 -0.011 0.000 0.863 252 T HN 0.799 nan 8.240 nan 0.000 0.436 253 A N 1.851 124.625 122.820 -0.078 0.000 1.892 253 A HA -0.196 4.124 4.320 0.002 0.000 0.218 253 A C 2.656 180.175 177.584 -0.107 0.000 1.188 253 A CA 2.663 54.649 52.037 -0.086 0.000 0.631 253 A CB -1.411 17.552 19.000 -0.063 0.000 0.822 253 A HN 0.663 nan 8.150 nan 0.000 0.447 254 T N -2.715 111.783 114.554 -0.093 0.000 2.904 254 T HA -0.105 4.246 4.350 0.002 0.000 0.267 254 T C 1.342 175.962 174.700 -0.133 0.000 1.059 254 T CA 1.414 63.459 62.100 -0.091 0.000 1.137 254 T CB -0.444 68.388 68.868 -0.060 0.000 0.879 254 T HN 0.348 nan 8.240 nan 0.000 0.467 255 D N 1.444 121.735 120.400 -0.183 0.000 2.117 255 D HA 0.018 4.659 4.640 0.002 0.000 0.197 255 D C 2.015 178.009 176.300 -0.510 0.000 0.987 255 D CA 0.838 54.655 54.000 -0.304 0.000 0.829 255 D CB -0.324 40.281 40.800 -0.325 0.000 0.961 255 D HN 0.443 nan 8.370 nan 0.000 0.460 256 I N 0.923 121.196 120.570 -0.494 0.000 2.202 256 I HA -0.205 3.966 4.170 0.002 0.000 0.242 256 I C 2.255 178.261 176.117 -0.184 0.000 1.091 256 I CA 0.963 62.039 61.300 -0.374 0.000 1.368 256 I CB -0.172 37.701 38.000 -0.211 0.000 1.058 256 I HN -0.025 nan 8.210 nan 0.000 0.410 257 E N 0.549 120.665 120.200 -0.140 0.000 2.070 257 E HA -0.312 4.039 4.350 0.002 0.000 0.197 257 E C 2.218 178.773 176.600 -0.075 0.000 1.004 257 E CA 1.442 57.789 56.400 -0.088 0.000 0.805 257 E CB -0.174 29.482 29.700 -0.073 0.000 0.744 257 E HN 0.560 nan 8.360 nan 0.000 0.451 258 Q N 0.433 120.182 119.800 -0.085 0.000 2.084 258 Q HA -0.189 4.151 4.340 0.002 0.000 0.202 258 Q C 1.793 177.771 176.000 -0.036 0.000 0.978 258 Q CA 1.344 57.114 55.803 -0.055 0.000 0.844 258 Q CB -0.026 28.681 28.738 -0.052 0.000 0.898 258 Q HN 0.215 nan 8.270 nan 0.000 0.426 259 D N 0.299 120.674 120.400 -0.042 0.000 2.178 259 D HA -0.114 4.527 4.640 0.002 0.000 0.202 259 D C 1.680 177.980 176.300 -0.001 0.000 0.974 259 D CA 0.560 54.568 54.000 0.013 0.000 0.841 259 D CB -0.031 40.828 40.800 0.098 0.000 0.953 259 D HN 0.058 nan 8.370 nan 0.000 0.478 260 L N 0.738 121.946 121.223 -0.024 0.000 2.056 260 L HA -0.038 4.302 4.340 0.002 0.000 0.207 260 L C 2.149 179.006 176.870 -0.023 0.000 1.078 260 L CA 1.458 56.283 54.840 -0.026 0.000 0.749 260 L CB -0.837 41.199 42.059 -0.039 0.000 0.901 260 L HN -0.028 nan 8.230 nan 0.000 0.433 261 A N -1.297 121.508 122.820 -0.025 0.000 1.940 261 A HA -0.269 4.052 4.320 0.002 0.000 0.219 261 A C 2.394 179.970 177.584 -0.013 0.000 1.176 261 A CA 2.456 54.481 52.037 -0.020 0.000 0.631 261 A CB -1.303 17.685 19.000 -0.021 0.000 0.814 261 A HN 0.601 nan 8.150 nan 0.000 0.446 262 T N -1.562 112.987 114.554 -0.009 0.000 2.821 262 T HA -0.128 4.223 4.350 0.002 0.000 0.267 262 T C 1.678 176.375 174.700 -0.005 0.000 1.046 262 T CA 2.007 64.104 62.100 -0.004 0.000 1.139 262 T CB -1.073 67.797 68.868 0.003 0.000 0.871 262 T HN 0.852 nan 8.240 nan 0.000 0.454 263 V N -0.956 118.953 119.914 -0.007 0.000 3.129 263 V HA 0.271 4.392 4.120 0.002 0.000 0.259 263 V C 0.725 176.810 176.094 -0.014 0.000 1.116 263 V CA -0.048 62.246 62.300 -0.010 0.000 1.127 263 V CB -0.847 30.969 31.823 -0.011 0.000 0.742 263 V HN 0.323 nan 8.190 nan 0.000 0.474 264 N N 0.000 118.691 118.700 -0.015 0.000 1.763 264 N HA 0.000 4.741 4.740 0.002 0.000 0.220 264 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 264 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 264 N HN 0.000 nan 8.380 nan 0.000 0.667