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 1qap_1_A DATA FIRST_RESID 8 DATA SEQUENCE DDRRDALLER INLDIPAAVA QALREDLGGE VDAGNDITAQ LLPADTQAHA DATA SEQUENCE TVITREDGVF CGKRWVEEVF IQLAGDDVRL TWHVDDGDAI HANQTVFELQ DATA SEQUENCE GPARVLLTGE RTALNFVQTL SGVASEVRRY VGLLAGTQTQ LLDTRKTLPG DATA SEQUENCE LRTALKYAVL CGGGANHRLG LTDAFLIKEN HIIASGSVRQ AVEKAFWLHP DATA SEQUENCE DVPVEVEVEN LDELDDALKA GADIIMLDNF NTDQMREAVK RVNGQARLEV DATA SEQUENCE SGNVTAETLR EFAETGVDFI SVGALTKHVR ALDLSMRFC 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.312 176.300 0.021 0.000 2.045 8 D CA 0.000 54.018 54.000 0.030 0.000 0.868 8 D CB 0.000 40.820 40.800 0.034 0.000 0.688 9 D N 0.010 120.420 120.400 0.016 0.000 2.389 9 D HA 0.082 4.723 4.640 0.001 0.000 0.206 9 D C 1.804 178.107 176.300 0.005 0.000 1.055 9 D CA 0.114 54.120 54.000 0.009 0.000 0.856 9 D CB 0.258 41.062 40.800 0.006 0.000 0.957 9 D HN 0.414 nan 8.370 nan 0.000 0.509 10 R N 0.623 121.126 120.500 0.004 0.000 2.154 10 R HA -0.142 4.199 4.340 0.001 0.000 0.248 10 R C 2.094 178.397 176.300 0.005 0.000 1.155 10 R CA 1.199 57.298 56.100 -0.001 0.000 0.979 10 R CB 0.097 30.394 30.300 -0.005 0.000 0.869 10 R HN 0.009 nan 8.270 nan 0.000 0.452 11 R N 0.102 120.609 120.500 0.011 0.000 2.066 11 R HA -0.113 4.228 4.340 0.001 0.000 0.232 11 R C 1.085 177.396 176.300 0.018 0.000 1.131 11 R CA 1.908 58.021 56.100 0.021 0.000 0.955 11 R CB -0.139 30.175 30.300 0.022 0.000 0.851 11 R HN 0.339 nan 8.270 nan 0.000 0.432 12 D N -0.099 120.305 120.400 0.008 0.000 2.224 12 D HA -0.058 4.583 4.640 0.001 0.000 0.205 12 D C 1.562 177.856 176.300 -0.010 0.000 0.965 12 D CA 0.977 54.977 54.000 -0.002 0.000 0.852 12 D CB -0.022 40.776 40.800 -0.003 0.000 0.947 12 D HN 0.266 nan 8.370 nan 0.000 0.494 13 A N 0.555 123.370 122.820 -0.008 0.000 1.930 13 A HA -0.011 4.310 4.320 0.001 0.000 0.215 13 A C 2.298 179.873 177.584 -0.015 0.000 1.176 13 A CA 0.544 52.572 52.037 -0.015 0.000 0.632 13 A CB -0.535 18.455 19.000 -0.016 0.000 0.819 13 A HN 0.132 nan 8.150 nan 0.000 0.445 14 L N -0.573 120.649 121.223 -0.002 0.000 2.023 14 L HA -0.108 4.232 4.340 0.001 0.000 0.205 14 L C 2.496 179.361 176.870 -0.008 0.000 1.073 14 L CA 0.973 55.819 54.840 0.010 0.000 0.745 14 L CB -0.525 41.560 42.059 0.043 0.000 0.900 14 L HN 0.334 nan 8.230 nan 0.000 0.435 15 L N -0.335 120.884 121.223 -0.007 0.000 2.129 15 L HA -0.251 4.090 4.340 0.001 0.000 0.212 15 L C 2.763 179.584 176.870 -0.081 0.000 1.087 15 L CA 1.172 55.986 54.840 -0.043 0.000 0.757 15 L CB -0.487 41.560 42.059 -0.020 0.000 0.896 15 L HN 0.413 nan 8.230 nan 0.000 0.434 16 E N 0.566 120.729 120.200 -0.061 0.000 2.033 16 E HA -0.228 4.123 4.350 0.001 0.000 0.189 16 E C 2.209 178.760 176.600 -0.082 0.000 0.979 16 E CA 0.983 57.341 56.400 -0.071 0.000 0.802 16 E CB 0.011 29.681 29.700 -0.051 0.000 0.763 16 E HN 0.172 nan 8.360 nan 0.000 0.449 17 R N 1.353 121.816 120.500 -0.062 0.000 2.119 17 R HA -0.140 4.201 4.340 0.001 0.000 0.246 17 R C 2.480 178.735 176.300 -0.075 0.000 1.146 17 R CA 2.064 58.130 56.100 -0.056 0.000 0.962 17 R CB -0.898 29.382 30.300 -0.034 0.000 0.863 17 R HN 0.394 nan 8.270 nan 0.000 0.442 18 I N -0.499 120.014 120.570 -0.095 0.000 2.226 18 I HA -0.235 3.936 4.170 0.001 0.000 0.245 18 I C 1.381 177.344 176.117 -0.257 0.000 1.100 18 I CA 1.427 62.641 61.300 -0.143 0.000 1.374 18 I CB -0.783 37.101 38.000 -0.194 0.000 1.057 18 I HN 0.086 nan 8.210 nan 0.000 0.413 19 N N 1.760 120.308 118.700 -0.253 0.000 2.104 19 N HA -0.181 4.560 4.740 0.001 0.000 0.190 19 N C 1.862 177.245 175.510 -0.210 0.000 1.024 19 N CA 1.412 54.302 53.050 -0.267 0.000 0.853 19 N CB -0.558 37.808 38.487 -0.202 0.000 1.008 19 N HN 0.358 nan 8.380 nan 0.000 0.424 20 L N 0.684 121.818 121.223 -0.148 0.000 2.313 20 L HA 0.040 4.381 4.340 0.001 0.000 0.214 20 L C 0.771 177.581 176.870 -0.100 0.000 1.119 20 L CA 1.721 56.495 54.840 -0.109 0.000 0.809 20 L CB -0.298 41.714 42.059 -0.079 0.000 0.933 20 L HN -0.109 nan 8.230 nan 0.000 0.449 21 D N -0.744 119.591 120.400 -0.108 0.000 2.301 21 D HA 0.062 4.703 4.640 0.001 0.000 0.206 21 D C 2.277 178.522 176.300 -0.091 0.000 0.979 21 D CA 0.852 54.813 54.000 -0.065 0.000 0.874 21 D CB 0.120 40.912 40.800 -0.014 0.000 0.968 21 D HN 0.347 nan 8.370 nan 0.000 0.510 22 I N 2.176 122.602 120.570 -0.240 0.000 2.091 22 I HA -0.203 3.967 4.170 0.001 0.000 0.239 22 I C -0.529 175.435 176.117 -0.254 0.000 1.061 22 I CA 1.357 62.412 61.300 -0.408 0.000 1.317 22 I CB -1.519 35.967 38.000 -0.858 0.000 1.031 22 I HN 0.063 nan 8.210 nan 0.000 0.401 23 P HA -0.195 nan 4.420 nan 0.000 0.215 23 P C 1.456 178.726 177.300 -0.051 0.000 1.153 23 P CA 2.167 65.193 63.100 -0.123 0.000 0.853 23 P CB -0.084 31.550 31.700 -0.109 0.000 0.788 24 A N 0.316 123.112 122.820 -0.039 0.000 1.986 24 A HA -0.113 4.208 4.320 0.001 0.000 0.220 24 A C 2.427 180.040 177.584 0.049 0.000 1.171 24 A CA 2.399 54.436 52.037 0.001 0.000 0.640 24 A CB -1.372 17.627 19.000 -0.003 0.000 0.811 24 A HN 0.292 nan 8.150 nan 0.000 0.451 25 A N -1.104 121.768 122.820 0.085 0.000 1.887 25 A HA 0.223 4.544 4.320 0.001 0.000 0.212 25 A C 2.141 179.900 177.584 0.292 0.000 1.198 25 A CA 1.101 53.257 52.037 0.199 0.000 0.628 25 A CB -0.735 18.442 19.000 0.295 0.000 0.847 25 A HN 0.320 nan 8.150 nan 0.000 0.449 26 V N 0.545 120.587 119.914 0.214 0.000 2.332 26 V HA -0.312 3.809 4.120 0.001 0.000 0.248 26 V C 3.073 179.272 176.094 0.174 0.000 1.055 26 V CA 2.050 64.492 62.300 0.236 0.000 1.038 26 V CB -1.341 30.468 31.823 -0.024 0.000 0.651 26 V HN 0.597 nan 8.190 nan 0.000 0.450 27 A N -1.153 121.718 122.820 0.086 0.000 1.892 27 A HA -0.357 3.963 4.320 0.001 0.000 0.218 27 A C 2.255 179.879 177.584 0.066 0.000 1.188 27 A CA 2.427 54.496 52.037 0.054 0.000 0.631 27 A CB -0.604 18.412 19.000 0.028 0.000 0.822 27 A HN 0.591 nan 8.150 nan 0.000 0.447 28 Q N -1.161 118.690 119.800 0.085 0.000 2.079 28 Q HA -0.103 4.237 4.340 0.001 0.000 0.200 28 Q C 2.419 178.457 176.000 0.063 0.000 0.974 28 Q CA 1.282 57.126 55.803 0.067 0.000 0.840 28 Q CB -0.296 28.485 28.738 0.070 0.000 0.898 28 Q HN 0.667 nan 8.270 nan 0.000 0.430 29 A N 0.681 123.565 122.820 0.106 0.000 1.908 29 A HA -0.179 4.142 4.320 0.001 0.000 0.218 29 A C 2.023 179.626 177.584 0.032 0.000 1.181 29 A CA 1.172 53.236 52.037 0.045 0.000 0.627 29 A CB -0.653 18.385 19.000 0.063 0.000 0.818 29 A HN 0.362 nan 8.150 nan 0.000 0.445 30 L N -1.265 119.996 121.223 0.063 0.000 2.109 30 L HA -0.128 4.213 4.340 0.001 0.000 0.207 30 L C 2.835 179.714 176.870 0.016 0.000 1.086 30 L CA 1.060 55.917 54.840 0.029 0.000 0.760 30 L CB -0.468 41.606 42.059 0.025 0.000 0.910 30 L HN 0.329 nan 8.230 nan 0.000 0.437 31 R N 0.591 121.105 120.500 0.022 0.000 2.091 31 R HA -0.201 4.139 4.340 0.001 0.000 0.238 31 R C 2.137 178.442 176.300 0.007 0.000 1.136 31 R CA 1.840 57.949 56.100 0.014 0.000 0.959 31 R CB -0.413 29.897 30.300 0.017 0.000 0.856 31 R HN 0.597 nan 8.270 nan 0.000 0.437 32 E N 0.334 120.536 120.200 0.004 0.000 2.204 32 E HA -0.178 4.173 4.350 0.001 0.000 0.194 32 E C 1.022 177.617 176.600 -0.007 0.000 0.989 32 E CA 1.219 57.616 56.400 -0.005 0.000 0.824 32 E CB -0.038 29.654 29.700 -0.013 0.000 0.756 32 E HN 0.169 nan 8.360 nan 0.000 0.477 33 D N 0.880 121.276 120.400 -0.007 0.000 2.216 33 D HA 0.053 4.694 4.640 0.001 0.000 0.208 33 D C 1.294 177.593 176.300 -0.001 0.000 0.960 33 D CA 0.557 54.553 54.000 -0.006 0.000 0.861 33 D CB 0.220 41.015 40.800 -0.008 0.000 0.985 33 D HN 0.161 nan 8.370 nan 0.000 0.493 34 L N 0.033 121.257 121.223 0.001 0.000 2.851 34 L HA 0.350 4.691 4.340 0.001 0.000 0.237 34 L C 0.678 177.550 176.870 0.004 0.000 1.257 34 L CA -0.241 54.601 54.840 0.004 0.000 1.061 34 L CB 0.056 42.118 42.059 0.005 0.000 1.372 34 L HN 0.034 nan 8.230 nan 0.000 0.493 35 G N 0.348 109.150 108.800 0.002 0.000 2.354 35 G HA2 -0.127 3.833 3.960 0.001 0.000 0.278 35 G HA3 -0.127 3.833 3.960 0.001 0.000 0.278 35 G C 1.068 175.970 174.900 0.003 0.000 0.953 35 G CA 0.357 45.458 45.100 0.002 0.000 1.346 35 G HN 0.719 nan 8.290 nan 0.000 0.467 36 G N 0.139 108.941 108.800 0.003 0.000 2.674 36 G HA2 -0.364 3.597 3.960 0.001 0.000 0.236 36 G HA3 -0.364 3.597 3.960 0.001 0.000 0.236 36 G C 0.617 175.521 174.900 0.006 0.000 1.178 36 G CA 1.627 46.730 45.100 0.004 0.000 0.721 36 G HN 1.448 nan 8.290 nan 0.000 0.515 37 E N -0.120 120.084 120.200 0.006 0.000 2.283 37 E HA 0.553 4.904 4.350 0.001 0.000 0.267 37 E C -0.046 176.559 176.600 0.007 0.000 1.045 37 E CA -0.493 55.911 56.400 0.006 0.000 0.884 37 E CB 1.460 31.164 29.700 0.006 0.000 1.106 37 E HN 0.179 nan 8.360 nan 0.000 0.408 38 V N 3.474 123.393 119.914 0.008 0.000 2.370 38 V HA 0.134 4.255 4.120 0.001 0.000 0.279 38 V C -0.643 175.456 176.094 0.008 0.000 1.280 38 V CA -0.284 62.021 62.300 0.007 0.000 1.392 38 V CB 0.218 32.045 31.823 0.008 0.000 1.464 38 V HN 0.492 nan 8.190 nan 0.000 0.525 39 D N 1.528 121.933 120.400 0.008 0.000 2.414 39 D HA 0.530 5.171 4.640 0.001 0.000 0.232 39 D C 1.059 177.367 176.300 0.013 0.000 1.070 39 D CA 0.028 54.034 54.000 0.011 0.000 0.839 39 D CB 2.190 42.996 40.800 0.010 0.000 1.079 39 D HN 0.273 nan 8.370 nan 0.000 0.521 40 A N 3.175 126.005 122.820 0.017 0.000 1.997 40 A HA -0.120 4.201 4.320 0.001 0.000 0.221 40 A C 1.999 179.598 177.584 0.025 0.000 1.172 40 A CA 2.022 54.073 52.037 0.023 0.000 0.645 40 A CB -0.716 18.305 19.000 0.035 0.000 0.813 40 A HN 0.626 nan 8.150 nan 0.000 0.454 41 G N -0.256 108.557 108.800 0.022 0.000 2.448 41 G HA2 -0.236 3.725 3.960 0.001 0.000 0.219 41 G HA3 -0.236 3.725 3.960 0.001 0.000 0.219 41 G C 1.178 176.088 174.900 0.016 0.000 1.127 41 G CA 0.992 46.104 45.100 0.019 0.000 0.766 41 G HN 0.679 nan 8.290 nan 0.000 0.552 42 N N 0.696 119.404 118.700 0.013 0.000 2.513 42 N HA -0.041 4.700 4.740 0.001 0.000 0.187 42 N C 0.519 176.035 175.510 0.011 0.000 1.056 42 N CA 0.676 53.732 53.050 0.011 0.000 0.907 42 N CB 0.008 38.500 38.487 0.009 0.000 0.954 42 N HN 0.150 nan 8.380 nan 0.000 0.445 43 D N 0.911 121.320 120.400 0.014 0.000 2.348 43 D HA -0.010 4.631 4.640 0.001 0.000 0.259 43 D C 1.365 177.673 176.300 0.013 0.000 1.296 43 D CA -0.189 53.820 54.000 0.015 0.000 0.931 43 D CB 0.175 40.989 40.800 0.023 0.000 1.067 43 D HN 0.295 nan 8.370 nan 0.000 0.503 44 I N 1.349 121.924 120.570 0.009 0.000 2.099 44 I HA -0.251 3.920 4.170 0.001 0.000 0.239 44 I C 1.502 177.622 176.117 0.005 0.000 1.066 44 I CA 1.177 62.480 61.300 0.006 0.000 1.324 44 I CB -0.995 37.007 38.000 0.004 0.000 1.037 44 I HN 0.168 nan 8.210 nan 0.000 0.401 45 T N 1.298 115.854 114.554 0.004 0.000 2.822 45 T HA -0.067 4.284 4.350 0.001 0.000 0.270 45 T C 2.005 176.704 174.700 -0.001 0.000 1.064 45 T CA 1.409 63.509 62.100 0.000 0.000 1.131 45 T CB -0.626 68.243 68.868 0.001 0.000 0.858 45 T HN 0.619 nan 8.240 nan 0.000 0.483 46 A N 1.213 124.036 122.820 0.005 0.000 2.067 46 A HA -0.022 4.299 4.320 0.001 0.000 0.217 46 A C 2.365 179.951 177.584 0.005 0.000 1.156 46 A CA 0.521 52.562 52.037 0.007 0.000 0.683 46 A CB -0.350 18.663 19.000 0.022 0.000 0.808 46 A HN 0.299 nan 8.150 nan 0.000 0.455 47 Q N -0.006 119.797 119.800 0.005 0.000 2.297 47 Q HA -0.079 4.262 4.340 0.001 0.000 0.208 47 Q C 1.608 177.607 176.000 -0.000 0.000 0.981 47 Q CA 0.857 56.663 55.803 0.004 0.000 0.876 47 Q CB -0.450 28.291 28.738 0.004 0.000 0.921 47 Q HN 0.745 nan 8.270 nan 0.000 0.446 48 L N 0.378 121.597 121.223 -0.006 0.000 2.622 48 L HA 0.011 4.352 4.340 0.001 0.000 0.233 48 L C 0.646 177.508 176.870 -0.013 0.000 1.156 48 L CA 0.249 55.083 54.840 -0.010 0.000 0.866 48 L CB -0.284 41.766 42.059 -0.015 0.000 0.980 48 L HN 0.037 nan 8.230 nan 0.000 0.448 49 L N -0.408 120.809 121.223 -0.011 0.000 2.334 49 L HA 0.472 4.813 4.340 0.001 0.000 0.276 49 L C -2.328 174.540 176.870 -0.002 0.000 1.014 49 L CA -2.214 52.619 54.840 -0.012 0.000 0.815 49 L CB 1.184 43.233 42.059 -0.016 0.000 1.268 49 L HN -0.290 nan 8.230 nan 0.000 0.428 50 P HA 0.030 nan 4.420 nan 0.000 0.267 50 P C 0.106 177.412 177.300 0.009 0.000 1.205 50 P CA -0.136 62.966 63.100 0.003 0.000 0.765 50 P CB 0.900 32.601 31.700 0.002 0.000 0.828 51 A N 3.329 126.156 122.820 0.012 0.000 2.207 51 A HA -0.094 4.227 4.320 0.001 0.000 0.205 51 A C 0.808 178.404 177.584 0.021 0.000 1.310 51 A CA 1.150 53.198 52.037 0.018 0.000 0.926 51 A CB -1.049 17.961 19.000 0.017 0.000 0.778 51 A HN 0.639 nan 8.150 nan 0.000 0.497 52 D N -3.902 116.509 120.400 0.019 0.000 2.480 52 D HA -0.017 4.623 4.640 0.001 0.000 0.276 52 D C -0.122 176.192 176.300 0.022 0.000 1.294 52 D CA 0.049 54.062 54.000 0.021 0.000 0.829 52 D CB -1.190 39.620 40.800 0.017 0.000 1.242 52 D HN -0.003 nan 8.370 nan 0.000 0.513 53 T N 2.141 116.706 114.554 0.019 0.000 2.734 53 T HA 0.026 4.377 4.350 0.001 0.000 0.269 53 T C 0.245 174.964 174.700 0.032 0.000 0.964 53 T CA 0.492 62.603 62.100 0.018 0.000 1.226 53 T CB 0.230 69.103 68.868 0.008 0.000 0.910 53 T HN 0.151 nan 8.240 nan 0.000 0.534 54 Q N 1.948 121.769 119.800 0.035 0.000 2.421 54 Q HA 0.526 4.867 4.340 0.001 0.000 0.255 54 Q C -0.298 175.745 176.000 0.072 0.000 1.013 54 Q CA -0.025 55.807 55.803 0.049 0.000 0.895 54 Q CB 0.525 29.286 28.738 0.039 0.000 1.271 54 Q HN 0.817 nan 8.270 nan 0.000 0.460 55 A N 2.405 125.288 122.820 0.105 0.000 2.593 55 A HA 0.596 4.917 4.320 0.001 0.000 0.290 55 A C -1.948 175.756 177.584 0.199 0.000 1.126 55 A CA -0.537 51.601 52.037 0.168 0.000 0.695 55 A CB 1.664 20.795 19.000 0.217 0.000 1.290 55 A HN 0.840 nan 8.150 nan 0.000 0.414 56 H N 0.320 119.448 119.070 0.096 0.000 3.277 56 H HA 0.635 5.192 4.556 0.001 0.000 0.329 56 H C -0.991 174.284 175.328 -0.087 0.000 1.034 56 H CA 0.347 56.387 56.048 -0.013 0.000 1.530 56 H CB 0.908 30.657 29.762 -0.022 0.000 1.837 56 H HN 1.103 nan 8.280 nan 0.000 0.493 57 A N 3.207 125.640 122.820 -0.643 0.000 2.352 57 A HA 0.838 5.159 4.320 0.001 0.000 0.299 57 A C -0.506 176.583 177.584 -0.825 0.000 1.160 57 A CA -0.507 51.017 52.037 -0.854 0.000 0.933 57 A CB 1.184 19.392 19.000 -1.320 0.000 1.387 57 A HN 0.632 nan 8.150 nan 0.000 0.487 58 T N -0.416 113.737 114.554 -0.667 0.000 2.952 58 T HA 0.528 4.879 4.350 0.001 0.000 0.305 58 T C -1.093 173.279 174.700 -0.545 0.000 1.064 58 T CA -0.436 61.322 62.100 -0.571 0.000 1.008 58 T CB 1.388 70.036 68.868 -0.367 0.000 1.078 58 T HN 0.531 nan 8.240 nan 0.000 0.459 59 V N 3.336 122.822 119.914 -0.713 0.000 2.394 59 V HA 0.574 4.695 4.120 0.001 0.000 0.282 59 V C -0.484 175.398 176.094 -0.354 0.000 1.031 59 V CA -0.650 61.302 62.300 -0.581 0.000 0.881 59 V CB 1.042 32.352 31.823 -0.855 0.000 0.982 59 V HN 0.766 nan 8.190 nan 0.000 0.451 60 I N 3.250 123.715 120.570 -0.175 0.000 2.509 60 I HA 0.398 4.569 4.170 0.001 0.000 0.293 60 I C 0.332 176.450 176.117 0.001 0.000 1.020 60 I CA -0.112 61.147 61.300 -0.067 0.000 1.088 60 I CB 2.315 40.284 38.000 -0.053 0.000 1.267 60 I HN 0.615 nan 8.210 nan 0.000 0.430 61 T N 4.605 119.191 114.554 0.054 0.000 2.909 61 T HA 0.352 4.703 4.350 0.001 0.000 0.289 61 T C 0.857 175.589 174.700 0.055 0.000 1.005 61 T CA -0.239 61.908 62.100 0.078 0.000 1.084 61 T CB 0.553 69.492 68.868 0.119 0.000 0.975 61 T HN 0.601 nan 8.240 nan 0.000 0.509 62 R N 1.985 122.512 120.500 0.045 0.000 2.432 62 R HA 0.230 4.571 4.340 0.001 0.000 0.260 62 R C 0.051 176.372 176.300 0.036 0.000 0.935 62 R CA -0.033 56.088 56.100 0.035 0.000 1.080 62 R CB 0.369 30.683 30.300 0.025 0.000 1.155 62 R HN 0.785 nan 8.270 nan 0.000 0.531 63 E N 0.019 120.244 120.200 0.041 0.000 2.392 63 E HA 0.230 4.581 4.350 0.001 0.000 0.279 63 E C -1.541 175.079 176.600 0.033 0.000 0.964 63 E CA -0.970 55.451 56.400 0.034 0.000 0.777 63 E CB 1.137 30.851 29.700 0.023 0.000 1.249 63 E HN -0.208 nan 8.360 nan 0.000 0.449 64 D N 0.752 121.163 120.400 0.019 0.000 2.443 64 D HA 0.398 5.038 4.640 0.001 0.000 0.239 64 D C 0.194 176.484 176.300 -0.017 0.000 1.136 64 D CA 1.105 55.096 54.000 -0.015 0.000 0.879 64 D CB 1.484 42.267 40.800 -0.029 0.000 1.195 64 D HN 0.691 nan 8.370 nan 0.000 0.443 65 G N -0.371 108.410 108.800 -0.033 0.000 2.500 65 G HA2 0.433 4.394 3.960 0.001 0.000 0.299 65 G HA3 0.433 4.394 3.960 0.001 0.000 0.299 65 G C -1.680 173.218 174.900 -0.003 0.000 1.242 65 G CA -0.422 44.672 45.100 -0.009 0.000 0.859 65 G HN 0.393 nan 8.290 nan 0.000 0.481 66 V N 0.425 120.352 119.914 0.020 0.000 2.638 66 V HA 0.571 4.692 4.120 0.001 0.000 0.306 66 V C -1.106 175.035 176.094 0.078 0.000 1.052 66 V CA -0.615 61.712 62.300 0.044 0.000 0.885 66 V CB 1.751 33.577 31.823 0.006 0.000 0.999 66 V HN 0.704 nan 8.190 nan 0.000 0.424 67 F N 4.356 124.312 119.950 0.010 0.000 2.389 67 F HA 0.687 5.215 4.527 0.001 0.000 0.337 67 F C 0.085 175.886 175.800 0.002 0.000 1.112 67 F CA 0.221 58.243 58.000 0.037 0.000 1.192 67 F CB 1.049 40.099 39.000 0.084 0.000 1.185 67 F HN 0.654 nan 8.300 nan 0.000 0.552 68 C N 3.743 122.685 119.300 -0.597 0.000 3.247 68 C HA 0.593 5.054 4.460 0.001 0.000 0.375 68 C C 0.174 174.876 174.990 -0.480 0.000 1.102 68 C CA 0.164 58.999 59.018 -0.304 0.000 1.227 68 C CB 0.905 28.495 27.740 -0.250 0.000 1.586 68 C HN 1.358 nan 8.230 nan 0.000 0.544 69 G N 4.247 113.022 108.800 -0.042 0.000 2.227 69 G HA2 -0.188 3.773 3.960 0.001 0.000 0.168 69 G HA3 -0.188 3.773 3.960 0.001 0.000 0.168 69 G C 0.749 175.867 174.900 0.364 0.000 1.006 69 G CA 0.707 45.854 45.100 0.078 0.000 0.684 69 G HN 1.050 nan 8.290 nan 0.000 0.489 70 K N 0.360 120.940 120.400 0.301 0.000 2.001 70 K HA -0.072 4.249 4.320 0.001 0.000 0.214 70 K C 2.532 179.112 176.600 -0.034 0.000 1.050 70 K CA 1.593 57.805 56.287 -0.125 0.000 0.934 70 K CB -0.208 31.974 32.500 -0.530 0.000 0.718 70 K HN 0.190 nan 8.250 nan 0.000 0.443 71 R N 0.059 120.550 120.500 -0.017 0.000 2.117 71 R HA -0.164 4.177 4.340 0.001 0.000 0.243 71 R C 2.152 178.289 176.300 -0.271 0.000 1.143 71 R CA 1.685 57.636 56.100 -0.248 0.000 0.968 71 R CB -0.428 29.528 30.300 -0.572 0.000 0.863 71 R HN 0.551 nan 8.270 nan 0.000 0.444 72 W N 0.187 121.377 121.300 -0.184 0.000 2.388 72 W HA -0.131 4.530 4.660 0.001 0.000 0.294 72 W C 2.089 178.514 176.519 -0.156 0.000 1.212 72 W CA 0.557 57.708 57.345 -0.325 0.000 1.271 72 W CB -0.449 28.678 29.460 -0.556 0.000 1.126 72 W HN -0.073 nan 8.180 nan 0.000 0.535 73 V N 0.927 121.013 119.914 0.286 0.000 2.223 73 V HA -0.309 3.812 4.120 0.001 0.000 0.244 73 V C 2.042 178.338 176.094 0.338 0.000 1.045 73 V CA 2.090 64.604 62.300 0.356 0.000 1.000 73 V CB -1.148 30.959 31.823 0.472 0.000 0.635 73 V HN 0.114 nan 8.190 nan 0.000 0.445 74 E N -0.176 120.214 120.200 0.318 0.000 2.114 74 E HA -0.345 4.006 4.350 0.001 0.000 0.199 74 E C 2.202 178.892 176.600 0.149 0.000 1.008 74 E CA 1.803 58.354 56.400 0.252 0.000 0.810 74 E CB -0.200 29.605 29.700 0.174 0.000 0.739 74 E HN 0.621 nan 8.360 nan 0.000 0.456 75 E N 0.810 121.028 120.200 0.030 0.000 2.051 75 E HA -0.165 4.186 4.350 0.001 0.000 0.192 75 E C 2.015 178.610 176.600 -0.008 0.000 0.991 75 E CA 0.989 57.363 56.400 -0.044 0.000 0.799 75 E CB -0.380 29.210 29.700 -0.183 0.000 0.748 75 E HN 0.131 nan 8.360 nan 0.000 0.449 76 V N -0.352 119.558 119.914 -0.006 0.000 2.282 76 V HA -0.262 3.859 4.120 0.001 0.000 0.249 76 V C 1.914 177.889 176.094 -0.200 0.000 1.057 76 V CA 2.220 64.460 62.300 -0.100 0.000 1.032 76 V CB -0.467 31.269 31.823 -0.146 0.000 0.645 76 V HN 0.371 nan 8.190 nan 0.000 0.447 77 F N -0.397 119.594 119.950 0.070 0.000 2.259 77 F HA 0.039 4.567 4.527 0.001 0.000 0.298 77 F C 2.129 177.953 175.800 0.040 0.000 1.088 77 F CA 1.568 59.603 58.000 0.058 0.000 1.358 77 F CB -0.408 38.625 39.000 0.056 0.000 1.040 77 F HN 0.108 nan 8.300 nan 0.000 0.505 78 I N -0.317 120.354 120.570 0.169 0.000 2.163 78 I HA -0.346 3.825 4.170 0.001 0.000 0.243 78 I C 2.482 178.630 176.117 0.052 0.000 1.085 78 I CA 1.402 62.758 61.300 0.094 0.000 1.347 78 I CB -0.349 37.682 38.000 0.052 0.000 1.044 78 I HN 0.155 nan 8.210 nan 0.000 0.408 79 Q N 0.549 120.362 119.800 0.023 0.000 2.030 79 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 79 Q C 2.239 178.248 176.000 0.015 0.000 0.986 79 Q CA 1.788 57.594 55.803 0.005 0.000 0.843 79 Q CB -0.097 28.634 28.738 -0.012 0.000 0.904 79 Q HN 0.467 nan 8.270 nan 0.000 0.420 80 L N -1.463 119.768 121.223 0.013 0.000 2.056 80 L HA -0.002 4.339 4.340 0.001 0.000 0.207 80 L C 0.552 177.460 176.870 0.063 0.000 1.078 80 L CA 0.842 55.699 54.840 0.027 0.000 0.749 80 L CB 0.013 42.072 42.059 -0.000 0.000 0.901 80 L HN 0.169 nan 8.230 nan 0.000 0.433 81 A N -0.159 122.719 122.820 0.096 0.000 3.330 81 A HA 0.469 4.790 4.320 0.001 0.000 0.256 81 A C 0.275 177.918 177.584 0.097 0.000 1.185 81 A CA -0.169 51.923 52.037 0.093 0.000 0.940 81 A CB -0.606 18.459 19.000 0.108 0.000 1.397 81 A HN 0.196 nan 8.150 nan 0.000 0.678 82 G N 0.131 108.976 108.800 0.076 0.000 2.670 82 G HA2 0.335 4.296 3.960 0.001 0.000 0.233 82 G HA3 0.335 4.296 3.960 0.001 0.000 0.233 82 G C 0.433 175.367 174.900 0.056 0.000 1.251 82 G CA 0.921 46.061 45.100 0.068 0.000 0.849 82 G HN 0.770 nan 8.290 nan 0.000 0.588 83 D N -0.073 120.356 120.400 0.050 0.000 2.853 83 D HA -0.167 4.474 4.640 0.001 0.000 0.198 83 D C 0.978 177.299 176.300 0.036 0.000 1.076 83 D CA 2.155 56.177 54.000 0.037 0.000 1.019 83 D CB -0.721 40.096 40.800 0.029 0.000 1.115 83 D HN 0.544 nan 8.370 nan 0.000 0.409 84 D N -0.633 119.795 120.400 0.047 0.000 2.369 84 D HA 0.179 4.819 4.640 0.001 0.000 0.211 84 D C -0.100 176.222 176.300 0.037 0.000 1.077 84 D CA 0.233 54.260 54.000 0.044 0.000 0.842 84 D CB 0.830 41.661 40.800 0.052 0.000 0.947 84 D HN 0.127 nan 8.370 nan 0.000 0.509 85 V N 1.661 121.593 119.914 0.031 0.000 2.482 85 V HA 0.393 4.514 4.120 0.001 0.000 0.295 85 V C -0.087 175.971 176.094 -0.060 0.000 1.026 85 V CA -1.070 61.212 62.300 -0.031 0.000 0.856 85 V CB 1.801 33.589 31.823 -0.057 0.000 1.001 85 V HN -0.092 nan 8.190 nan 0.000 0.424 86 R N 3.787 124.245 120.500 -0.071 0.000 2.357 86 R HA 0.634 4.975 4.340 0.001 0.000 0.296 86 R C -1.224 174.995 176.300 -0.134 0.000 1.052 86 R CA -0.734 55.328 56.100 -0.063 0.000 0.988 86 R CB 1.731 32.013 30.300 -0.030 0.000 1.025 86 R HN 0.383 nan 8.270 nan 0.000 0.469 87 L N 1.753 122.891 121.223 -0.142 0.000 2.346 87 L HA 0.404 4.745 4.340 0.001 0.000 0.274 87 L C -0.169 176.534 176.870 -0.277 0.000 1.007 87 L CA -0.226 54.431 54.840 -0.304 0.000 0.818 87 L CB 2.088 43.907 42.059 -0.400 0.000 1.284 87 L HN 0.711 nan 8.230 nan 0.000 0.424 88 T N -0.645 113.694 114.554 -0.359 0.000 3.009 88 T HA 0.384 4.735 4.350 0.001 0.000 0.346 88 T C -0.721 173.826 174.700 -0.255 0.000 1.092 88 T CA -0.598 61.395 62.100 -0.178 0.000 1.080 88 T CB -0.175 68.674 68.868 -0.032 0.000 1.037 88 T HN 0.320 nan 8.240 nan 0.000 0.487 89 W N 1.467 122.770 121.300 0.005 0.000 2.184 89 W HA 0.438 5.099 4.660 0.002 0.000 0.338 89 W C 1.112 177.685 176.519 0.091 0.000 1.257 89 W CA -0.506 56.820 57.345 -0.031 0.000 1.243 89 W CB 0.447 29.865 29.460 -0.070 0.000 1.122 89 W HN 0.652 nan 8.180 nan 0.000 0.585 90 H N 0.509 119.716 119.070 0.229 0.000 3.058 90 H HA 0.232 4.789 4.556 0.001 0.000 0.258 90 H C 0.190 175.554 175.328 0.060 0.000 1.015 90 H CA 0.157 56.270 56.048 0.108 0.000 1.210 90 H CB -0.245 29.556 29.762 0.065 0.000 1.481 90 H HN 0.159 nan 8.280 nan 0.000 0.492 91 V N -2.212 117.775 119.914 0.122 0.000 3.160 91 V HA 0.594 4.715 4.120 0.001 0.000 0.310 91 V C -0.591 175.405 176.094 -0.163 0.000 1.181 91 V CA -1.054 61.219 62.300 -0.044 0.000 1.047 91 V CB 3.341 35.071 31.823 -0.155 0.000 1.068 91 V HN -0.183 nan 8.190 nan 0.000 0.441 92 D N -0.387 119.951 120.400 -0.104 0.000 2.497 92 D HA 0.378 5.019 4.640 0.001 0.000 0.243 92 D C -0.901 175.468 176.300 0.115 0.000 1.039 92 D CA -0.373 53.585 54.000 -0.070 0.000 1.052 92 D CB 1.824 42.602 40.800 -0.036 0.000 1.344 92 D HN 0.706 nan 8.370 nan 0.000 0.553 93 D N -0.066 120.419 120.400 0.142 0.000 2.911 93 D HA 0.303 4.944 4.640 0.001 0.000 0.233 93 D C 0.845 177.189 176.300 0.073 0.000 1.134 93 D CA 0.426 54.550 54.000 0.207 0.000 1.011 93 D CB -0.335 40.602 40.800 0.228 0.000 1.174 93 D HN 0.546 nan 8.370 nan 0.000 0.440 94 G N 0.432 109.293 108.800 0.102 0.000 4.589 94 G HA2 -0.123 3.838 3.960 0.001 0.000 0.218 94 G HA3 -0.123 3.838 3.960 0.001 0.000 0.218 94 G C -0.199 174.734 174.900 0.055 0.000 0.678 94 G CA -0.630 44.488 45.100 0.030 0.000 0.859 94 G HN 0.122 nan 8.290 nan 0.000 0.650 95 D N 1.272 121.733 120.400 0.101 0.000 2.341 95 D HA 0.562 5.203 4.640 0.001 0.000 0.245 95 D C 0.625 176.975 176.300 0.083 0.000 1.106 95 D CA 0.482 54.534 54.000 0.085 0.000 0.905 95 D CB 1.562 42.412 40.800 0.084 0.000 1.202 95 D HN 0.374 nan 8.370 nan 0.000 0.426 96 A N 2.026 124.868 122.820 0.038 0.000 2.302 96 A HA 0.390 4.711 4.320 0.001 0.000 0.295 96 A C -0.320 177.216 177.584 -0.080 0.000 1.235 96 A CA -0.369 51.648 52.037 -0.033 0.000 0.876 96 A CB -0.284 18.675 19.000 -0.067 0.000 1.133 96 A HN 0.399 nan 8.150 nan 0.000 0.533 97 I N 2.402 122.935 120.570 -0.061 0.000 2.428 97 I HA 0.331 4.502 4.170 0.001 0.000 0.296 97 I C 0.249 176.259 176.117 -0.179 0.000 0.985 97 I CA -0.002 61.291 61.300 -0.013 0.000 1.260 97 I CB 1.227 39.314 38.000 0.145 0.000 1.389 97 I HN 0.676 nan 8.210 nan 0.000 0.484 98 H N 3.257 122.372 119.070 0.074 0.000 2.502 98 H HA 0.705 5.262 4.556 0.001 0.000 0.338 98 H C 0.084 175.444 175.328 0.053 0.000 1.155 98 H CA -0.756 55.325 56.048 0.054 0.000 1.237 98 H CB 1.051 30.838 29.762 0.041 0.000 1.534 98 H HN 0.721 nan 8.280 nan 0.000 0.523 99 A N 1.622 124.533 122.820 0.151 0.000 2.567 99 A HA -0.016 4.305 4.320 0.001 0.000 0.240 99 A C 0.613 178.255 177.584 0.095 0.000 1.053 99 A CA 0.627 52.722 52.037 0.097 0.000 0.755 99 A CB -0.775 18.270 19.000 0.075 0.000 0.978 99 A HN 1.113 nan 8.150 nan 0.000 0.507 100 N N -1.211 117.531 118.700 0.071 0.000 2.929 100 N HA -0.250 4.491 4.740 0.001 0.000 0.234 100 N C 0.387 175.934 175.510 0.062 0.000 0.908 100 N CA 1.487 54.569 53.050 0.054 0.000 0.993 100 N CB -1.156 37.356 38.487 0.041 0.000 1.075 100 N HN 0.974 nan 8.380 nan 0.000 0.603 101 Q N 1.794 121.652 119.800 0.096 0.000 2.300 101 Q HA 0.102 4.443 4.340 0.001 0.000 0.280 101 Q C 0.036 176.095 176.000 0.098 0.000 1.033 101 Q CA 0.502 56.370 55.803 0.108 0.000 0.903 101 Q CB 0.660 29.496 28.738 0.164 0.000 1.195 101 Q HN 0.247 nan 8.270 nan 0.000 0.386 102 T N 2.017 116.631 114.554 0.099 0.000 2.832 102 T HA 0.222 4.573 4.350 0.001 0.000 0.296 102 T C 0.994 175.762 174.700 0.114 0.000 0.968 102 T CA -0.275 61.862 62.100 0.062 0.000 1.107 102 T CB 0.864 69.755 68.868 0.039 0.000 0.916 102 T HN 0.526 nan 8.240 nan 0.000 0.517 103 V N 2.780 122.686 119.914 -0.013 0.000 2.725 103 V HA 0.375 4.496 4.120 0.001 0.000 0.247 103 V C 0.385 176.460 176.094 -0.030 0.000 1.058 103 V CA 0.508 62.835 62.300 0.044 0.000 1.080 103 V CB -1.561 30.405 31.823 0.239 0.000 0.713 103 V HN 0.966 nan 8.190 nan 0.000 0.465 104 F N -1.907 117.783 119.950 -0.434 0.000 2.799 104 F HA 0.773 5.300 4.527 0.001 0.000 0.316 104 F C -1.292 174.150 175.800 -0.597 0.000 1.155 104 F CA -1.369 56.215 58.000 -0.693 0.000 0.916 104 F CB 0.811 39.364 39.000 -0.746 0.000 1.294 104 F HN -0.034 nan 8.300 nan 0.000 0.447 105 E N 1.702 121.615 120.200 -0.478 0.000 2.277 105 E HA 0.733 5.084 4.350 0.001 0.000 0.266 105 E C -1.717 174.681 176.600 -0.337 0.000 0.901 105 E CA -1.156 54.981 56.400 -0.439 0.000 0.782 105 E CB 3.053 32.608 29.700 -0.242 0.000 1.228 105 E HN 0.536 nan 8.360 nan 0.000 0.424 106 L N 1.495 122.468 121.223 -0.417 0.000 2.342 106 L HA 0.379 4.720 4.340 0.001 0.000 0.271 106 L C -0.433 176.312 176.870 -0.208 0.000 1.008 106 L CA -0.713 53.924 54.840 -0.339 0.000 0.818 106 L CB 1.535 43.348 42.059 -0.411 0.000 1.296 106 L HN 0.275 nan 8.230 nan 0.000 0.427 107 Q N 1.799 121.521 119.800 -0.130 0.000 2.292 107 Q HA 0.787 5.128 4.340 0.001 0.000 0.270 107 Q C -0.427 175.553 176.000 -0.034 0.000 1.024 107 Q CA -0.441 55.356 55.803 -0.009 0.000 0.768 107 Q CB 2.625 31.374 28.738 0.019 0.000 1.250 107 Q HN 0.898 nan 8.270 nan 0.000 0.447 108 G N 2.667 111.474 108.800 0.011 0.000 2.320 108 G HA2 0.242 4.203 3.960 0.001 0.000 0.297 108 G HA3 0.242 4.203 3.960 0.001 0.000 0.297 108 G C -3.151 171.783 174.900 0.057 0.000 1.344 108 G CA -0.818 44.295 45.100 0.022 0.000 0.851 108 G HN 0.286 nan 8.290 nan 0.000 0.567 109 P HA 0.280 nan 4.420 nan 0.000 0.264 109 P C 1.122 178.477 177.300 0.092 0.000 1.193 109 P CA 0.858 64.000 63.100 0.069 0.000 0.763 109 P CB 1.222 32.961 31.700 0.065 0.000 0.810 110 A N 5.916 128.785 122.820 0.083 0.000 1.859 110 A HA -0.280 4.041 4.320 0.001 0.000 0.218 110 A C 2.285 179.927 177.584 0.096 0.000 1.209 110 A CA 1.791 53.882 52.037 0.090 0.000 0.639 110 A CB -1.151 17.869 19.000 0.034 0.000 0.835 110 A HN 0.536 nan 8.150 nan 0.000 0.450 111 R N -1.019 119.521 120.500 0.067 0.000 2.162 111 R HA -0.223 4.118 4.340 0.001 0.000 0.245 111 R C 2.077 178.442 176.300 0.108 0.000 1.129 111 R CA 2.006 58.147 56.100 0.068 0.000 0.940 111 R CB -1.175 29.157 30.300 0.054 0.000 0.875 111 R HN 0.428 nan 8.270 nan 0.000 0.437 112 V N 1.708 121.703 119.914 0.135 0.000 2.233 112 V HA -0.262 3.859 4.120 0.001 0.000 0.247 112 V C 2.466 178.739 176.094 0.299 0.000 1.050 112 V CA 2.034 64.451 62.300 0.194 0.000 1.010 112 V CB -0.547 31.405 31.823 0.215 0.000 0.637 112 V HN 0.293 nan 8.190 nan 0.000 0.444 113 L N -0.723 120.686 121.223 0.311 0.000 2.051 113 L HA -0.258 4.083 4.340 0.001 0.000 0.214 113 L C 2.415 179.507 176.870 0.370 0.000 1.076 113 L CA 1.613 56.678 54.840 0.374 0.000 0.758 113 L CB -0.801 41.418 42.059 0.266 0.000 0.890 113 L HN 0.304 nan 8.230 nan 0.000 0.433 114 L N -0.993 120.403 121.223 0.288 0.000 2.027 114 L HA -0.162 4.179 4.340 0.001 0.000 0.206 114 L C 2.676 179.643 176.870 0.162 0.000 1.074 114 L CA 1.504 56.478 54.840 0.224 0.000 0.745 114 L CB -0.872 41.258 42.059 0.118 0.000 0.898 114 L HN 0.246 nan 8.230 nan 0.000 0.433 115 T N -0.309 114.324 114.554 0.132 0.000 2.668 115 T HA -0.126 4.225 4.350 0.001 0.000 0.262 115 T C 1.779 176.510 174.700 0.052 0.000 1.045 115 T CA 1.438 63.584 62.100 0.076 0.000 1.152 115 T CB -0.669 68.232 68.868 0.055 0.000 0.864 115 T HN 0.528 nan 8.240 nan 0.000 0.419 116 G N 0.851 109.674 108.800 0.039 0.000 2.535 116 G HA2 -0.201 3.760 3.960 0.001 0.000 0.218 116 G HA3 -0.201 3.760 3.960 0.001 0.000 0.218 116 G C 1.249 176.162 174.900 0.021 0.000 1.122 116 G CA 0.926 45.918 45.100 -0.180 0.000 0.769 116 G HN 0.616 nan 8.290 nan 0.000 0.549 117 E N 0.317 120.631 120.200 0.190 0.000 2.013 117 E HA -0.269 4.082 4.350 0.001 0.000 0.202 117 E C 2.502 179.185 176.600 0.140 0.000 1.018 117 E CA 1.335 57.861 56.400 0.210 0.000 0.834 117 E CB -0.129 29.688 29.700 0.195 0.000 0.770 117 E HN 0.258 nan 8.360 nan 0.000 0.459 118 R N -0.011 120.542 120.500 0.088 0.000 2.122 118 R HA -0.141 4.200 4.340 0.001 0.000 0.236 118 R C 2.461 178.784 176.300 0.039 0.000 1.129 118 R CA 2.638 58.769 56.100 0.052 0.000 0.925 118 R CB -1.083 29.232 30.300 0.025 0.000 0.850 118 R HN 0.255 nan 8.270 nan 0.000 0.431 119 T N 0.346 114.912 114.554 0.021 0.000 2.699 119 T HA -0.206 4.145 4.350 0.001 0.000 0.268 119 T C 1.749 176.544 174.700 0.159 0.000 1.036 119 T CA 1.587 63.702 62.100 0.025 0.000 1.147 119 T CB -0.565 68.329 68.868 0.042 0.000 0.862 119 T HN 0.479 nan 8.240 nan 0.000 0.446 120 A N 1.504 124.429 122.820 0.175 0.000 1.883 120 A HA -0.033 4.288 4.320 0.001 0.000 0.217 120 A C 2.228 180.001 177.584 0.316 0.000 1.186 120 A CA 1.157 53.380 52.037 0.309 0.000 0.624 120 A CB -0.733 18.511 19.000 0.407 0.000 0.822 120 A HN 0.350 nan 8.150 nan 0.000 0.444 121 L N 0.172 121.532 121.223 0.228 0.000 2.141 121 L HA -0.112 4.229 4.340 0.001 0.000 0.209 121 L C 1.968 178.896 176.870 0.097 0.000 1.094 121 L CA 1.558 56.504 54.840 0.177 0.000 0.763 121 L CB -1.716 40.418 42.059 0.124 0.000 0.908 121 L HN 0.383 nan 8.230 nan 0.000 0.437 122 N N -0.505 118.212 118.700 0.029 0.000 2.188 122 N HA -0.156 4.585 4.740 0.001 0.000 0.184 122 N C 1.780 177.209 175.510 -0.134 0.000 1.018 122 N CA 0.998 53.993 53.050 -0.091 0.000 0.858 122 N CB -0.239 38.132 38.487 -0.194 0.000 0.989 122 N HN 0.150 nan 8.380 nan 0.000 0.426 123 F N 0.669 120.607 119.950 -0.021 0.000 2.084 123 F HA -0.076 4.452 4.527 0.001 0.000 0.296 123 F C 2.406 178.108 175.800 -0.164 0.000 1.111 123 F CA 0.663 58.600 58.000 -0.104 0.000 1.224 123 F CB -0.805 38.173 39.000 -0.036 0.000 0.991 123 F HN -0.194 nan 8.300 nan 0.000 0.471 124 V N -0.104 119.883 119.914 0.122 0.000 2.295 124 V HA -0.324 3.797 4.120 0.001 0.000 0.246 124 V C 2.267 178.310 176.094 -0.085 0.000 1.049 124 V CA 1.966 64.248 62.300 -0.032 0.000 1.024 124 V CB -0.801 31.061 31.823 0.065 0.000 0.648 124 V HN 0.377 nan 8.190 nan 0.000 0.447 125 Q N -0.311 119.477 119.800 -0.021 0.000 2.112 125 Q HA -0.217 4.123 4.340 0.001 0.000 0.206 125 Q C 2.265 178.223 176.000 -0.069 0.000 0.987 125 Q CA 2.287 58.070 55.803 -0.033 0.000 0.858 125 Q CB -0.456 28.274 28.738 -0.013 0.000 0.905 125 Q HN 0.751 nan 8.270 nan 0.000 0.420 126 T N 1.562 116.064 114.554 -0.087 0.000 2.668 126 T HA -0.076 4.275 4.350 0.001 0.000 0.258 126 T C 1.990 176.612 174.700 -0.131 0.000 1.051 126 T CA 0.826 62.865 62.100 -0.101 0.000 1.155 126 T CB -0.469 68.330 68.868 -0.114 0.000 0.864 126 T HN 0.149 nan 8.240 nan 0.000 0.413 127 L N 1.164 122.274 121.223 -0.188 0.000 2.043 127 L HA -0.149 4.191 4.340 0.001 0.000 0.212 127 L C 2.865 179.608 176.870 -0.212 0.000 1.075 127 L CA 1.262 55.958 54.840 -0.241 0.000 0.752 127 L CB -0.848 40.978 42.059 -0.388 0.000 0.891 127 L HN 0.281 nan 8.230 nan 0.000 0.432 128 S N -0.083 115.483 115.700 -0.223 0.000 2.387 128 S HA -0.053 4.417 4.470 0.001 0.000 0.226 128 S C 2.041 176.576 174.600 -0.109 0.000 1.026 128 S CA 0.957 59.037 58.200 -0.199 0.000 0.972 128 S CB -0.335 62.714 63.200 -0.251 0.000 0.814 128 S HN 0.599 nan 8.310 nan 0.000 0.477 129 G N 1.588 110.336 108.800 -0.087 0.000 2.418 129 G HA2 -0.167 3.794 3.960 0.001 0.000 0.217 129 G HA3 -0.167 3.794 3.960 0.001 0.000 0.217 129 G C 1.439 176.314 174.900 -0.041 0.000 1.158 129 G CA 1.110 46.181 45.100 -0.049 0.000 0.771 129 G HN 0.420 nan 8.290 nan 0.000 0.545 130 V N 1.586 121.463 119.914 -0.062 0.000 2.270 130 V HA -0.097 4.024 4.120 0.001 0.000 0.245 130 V C 3.344 179.405 176.094 -0.056 0.000 1.043 130 V CA 1.968 64.235 62.300 -0.055 0.000 1.014 130 V CB -1.003 30.774 31.823 -0.076 0.000 0.645 130 V HN 0.467 nan 8.190 nan 0.000 0.447 131 A N -0.089 122.680 122.820 -0.085 0.000 1.940 131 A HA -0.236 4.085 4.320 0.001 0.000 0.219 131 A C 2.464 180.023 177.584 -0.042 0.000 1.176 131 A CA 2.421 54.407 52.037 -0.084 0.000 0.631 131 A CB -0.710 18.218 19.000 -0.121 0.000 0.814 131 A HN 0.531 nan 8.150 nan 0.000 0.446 132 S N -0.739 114.942 115.700 -0.031 0.000 2.383 132 S HA -0.119 4.352 4.470 0.001 0.000 0.227 132 S C 1.952 176.564 174.600 0.021 0.000 1.026 132 S CA 1.449 59.644 58.200 -0.007 0.000 0.981 132 S CB -0.220 62.975 63.200 -0.008 0.000 0.818 132 S HN 0.687 nan 8.310 nan 0.000 0.472 133 E N 1.441 121.662 120.200 0.035 0.000 2.047 133 E HA -0.071 4.280 4.350 0.001 0.000 0.191 133 E C 1.942 178.635 176.600 0.155 0.000 0.987 133 E CA 0.933 57.392 56.400 0.099 0.000 0.799 133 E CB -0.429 29.325 29.700 0.091 0.000 0.752 133 E HN 0.252 nan 8.360 nan 0.000 0.449 134 V N 0.877 120.833 119.914 0.070 0.000 2.252 134 V HA -0.301 3.820 4.120 0.001 0.000 0.249 134 V C 2.591 178.746 176.094 0.103 0.000 1.056 134 V CA 2.336 64.674 62.300 0.063 0.000 1.022 134 V CB -0.636 31.180 31.823 -0.012 0.000 0.641 134 V HN 0.260 nan 8.190 nan 0.000 0.445 135 R N -0.130 120.401 120.500 0.053 0.000 2.096 135 R HA -0.241 4.100 4.340 0.001 0.000 0.240 135 R C 2.586 178.917 176.300 0.051 0.000 1.139 135 R CA 2.239 58.364 56.100 0.041 0.000 0.952 135 R CB -0.347 29.960 30.300 0.013 0.000 0.854 135 R HN 0.439 nan 8.270 nan 0.000 0.436 136 R N -0.890 119.639 120.500 0.048 0.000 2.127 136 R HA -0.208 4.133 4.340 0.001 0.000 0.238 136 R C 1.832 178.115 176.300 -0.028 0.000 1.134 136 R CA 1.757 57.857 56.100 -0.000 0.000 0.975 136 R CB -0.281 30.007 30.300 -0.019 0.000 0.865 136 R HN 0.319 nan 8.270 nan 0.000 0.447 137 Y N -1.054 119.240 120.300 -0.011 0.000 2.220 137 Y HA -0.127 4.423 4.550 0.001 0.000 0.291 137 Y C 2.138 178.035 175.900 -0.005 0.000 1.129 137 Y CA 1.428 59.524 58.100 -0.008 0.000 1.161 137 Y CB -0.016 38.440 38.460 -0.006 0.000 0.997 137 Y HN -0.083 nan 8.280 nan 0.000 0.522 138 V N -0.419 119.585 119.914 0.149 0.000 3.217 138 V HA -0.084 4.037 4.120 0.001 0.000 0.264 138 V C 2.113 178.234 176.094 0.045 0.000 1.135 138 V CA 1.559 63.912 62.300 0.088 0.000 1.142 138 V CB -0.828 31.034 31.823 0.064 0.000 0.754 138 V HN 0.529 nan 8.190 nan 0.000 0.484 139 G N 0.696 109.510 108.800 0.024 0.000 2.432 139 G HA2 -0.222 3.739 3.960 0.001 0.000 0.219 139 G HA3 -0.222 3.739 3.960 0.001 0.000 0.219 139 G C 1.266 176.162 174.900 -0.006 0.000 1.135 139 G CA 1.289 46.391 45.100 0.002 0.000 0.767 139 G HN 0.634 nan 8.290 nan 0.000 0.550 140 L N -0.921 120.292 121.223 -0.016 0.000 2.492 140 L HA 0.362 4.703 4.340 0.001 0.000 0.223 140 L C 1.701 178.571 176.870 0.001 0.000 1.132 140 L CA 0.324 55.152 54.840 -0.021 0.000 0.850 140 L CB -0.313 41.714 42.059 -0.052 0.000 0.966 140 L HN -0.064 nan 8.230 nan 0.000 0.454 141 L N 0.869 122.105 121.223 0.022 0.000 2.627 141 L HA 0.329 4.670 4.340 0.001 0.000 0.232 141 L C 1.397 178.283 176.870 0.026 0.000 1.150 141 L CA -0.087 54.773 54.840 0.033 0.000 0.917 141 L CB -1.118 40.974 42.059 0.055 0.000 1.104 141 L HN 0.233 nan 8.230 nan 0.000 0.445 142 A N -0.373 122.457 122.820 0.017 0.000 2.498 142 A HA 0.430 4.751 4.320 0.001 0.000 0.239 142 A C 1.562 179.153 177.584 0.013 0.000 1.068 142 A CA 0.447 52.493 52.037 0.015 0.000 0.766 142 A CB -0.388 18.617 19.000 0.009 0.000 1.003 142 A HN 0.640 nan 8.150 nan 0.000 0.497 143 G N 1.572 110.380 108.800 0.013 0.000 2.179 143 G HA2 -0.148 3.812 3.960 0.001 0.000 0.257 143 G HA3 -0.148 3.812 3.960 0.001 0.000 0.257 143 G C 0.305 175.213 174.900 0.013 0.000 1.010 143 G CA 0.744 45.851 45.100 0.012 0.000 0.736 143 G HN 1.290 nan 8.290 nan 0.000 0.513 144 T N -0.785 113.779 114.554 0.016 0.000 2.887 144 T HA 0.645 4.996 4.350 0.001 0.000 0.292 144 T C 0.058 174.767 174.700 0.016 0.000 1.087 144 T CA -0.597 61.514 62.100 0.017 0.000 1.009 144 T CB 1.785 70.668 68.868 0.025 0.000 1.203 144 T HN 0.157 nan 8.240 nan 0.000 0.518 145 Q N 1.007 120.811 119.800 0.008 0.000 2.628 145 Q HA 0.371 4.712 4.340 0.001 0.000 0.397 145 Q C -0.859 175.132 176.000 -0.015 0.000 0.916 145 Q CA -0.269 55.533 55.803 -0.002 0.000 1.071 145 Q CB 0.885 29.614 28.738 -0.013 0.000 1.367 145 Q HN 0.466 nan 8.270 nan 0.000 0.404 146 T N 0.535 115.097 114.554 0.012 0.000 2.900 146 T HA 0.412 4.763 4.350 0.001 0.000 0.295 146 T C -1.168 173.583 174.700 0.084 0.000 1.044 146 T CA -0.553 61.560 62.100 0.021 0.000 0.995 146 T CB 2.494 71.388 68.868 0.043 0.000 1.072 146 T HN 0.209 nan 8.240 nan 0.000 0.473 147 Q N 1.979 121.882 119.800 0.171 0.000 2.375 147 Q HA 0.592 4.933 4.340 0.001 0.000 0.271 147 Q C -1.041 175.082 176.000 0.206 0.000 1.074 147 Q CA -0.786 55.153 55.803 0.227 0.000 0.808 147 Q CB 1.619 30.562 28.738 0.342 0.000 1.327 147 Q HN 0.549 nan 8.270 nan 0.000 0.441 148 L N 3.223 124.507 121.223 0.101 0.000 2.472 148 L HA 0.402 4.742 4.340 0.001 0.000 0.260 148 L C -0.489 176.353 176.870 -0.047 0.000 1.209 148 L CA 0.066 54.931 54.840 0.042 0.000 0.817 148 L CB 0.667 42.744 42.059 0.030 0.000 1.106 148 L HN 0.697 nan 8.230 nan 0.000 0.479 149 L N 0.273 121.437 121.223 -0.099 0.000 2.568 149 L HA 0.295 4.636 4.340 0.001 0.000 0.257 149 L C -1.102 175.680 176.870 -0.146 0.000 1.024 149 L CA -0.605 54.120 54.840 -0.192 0.000 0.854 149 L CB 2.514 44.364 42.059 -0.349 0.000 1.460 149 L HN 0.670 nan 8.230 nan 0.000 0.409 150 D N -1.028 119.299 120.400 -0.122 0.000 2.564 150 D HA 0.752 5.393 4.640 0.001 0.000 0.273 150 D C -0.239 176.060 176.300 -0.001 0.000 1.192 150 D CA -0.157 53.802 54.000 -0.069 0.000 1.080 150 D CB 1.272 42.040 40.800 -0.053 0.000 1.160 150 D HN 0.615 nan 8.370 nan 0.000 0.607 151 T N -4.437 110.119 114.554 0.003 0.000 2.590 151 T HA 0.506 4.857 4.350 0.001 0.000 0.282 151 T C 0.277 174.972 174.700 -0.009 0.000 0.989 151 T CA -0.986 61.134 62.100 0.033 0.000 1.091 151 T CB 1.036 69.905 68.868 0.002 0.000 1.460 151 T HN 0.330 nan 8.240 nan 0.000 0.499 152 R N 0.105 120.589 120.500 -0.027 0.000 2.507 152 R HA 0.261 4.602 4.340 0.001 0.000 0.298 152 R C -0.098 176.177 176.300 -0.042 0.000 0.999 152 R CA -0.209 55.867 56.100 -0.041 0.000 1.082 152 R CB 0.245 30.513 30.300 -0.054 0.000 1.246 152 R HN 0.397 nan 8.270 nan 0.000 0.553 153 K N 2.059 122.431 120.400 -0.048 0.000 2.222 153 K HA 0.081 4.401 4.320 0.001 0.000 0.243 153 K C -0.117 176.441 176.600 -0.070 0.000 1.160 153 K CA -0.015 56.235 56.287 -0.061 0.000 1.090 153 K CB 0.679 33.133 32.500 -0.077 0.000 1.694 153 K HN 0.053 nan 8.250 nan 0.000 0.361 154 T N -1.685 112.837 114.554 -0.052 0.000 2.916 154 T HA 0.448 4.799 4.350 0.001 0.000 0.292 154 T C 0.058 174.736 174.700 -0.036 0.000 1.064 154 T CA -1.056 61.016 62.100 -0.047 0.000 1.011 154 T CB 0.961 69.809 68.868 -0.033 0.000 1.152 154 T HN 0.177 nan 8.240 nan 0.000 0.510 155 L N 2.061 123.265 121.223 -0.032 0.000 2.513 155 L HA 0.280 4.621 4.340 0.001 0.000 0.272 155 L C -2.141 174.720 176.870 -0.015 0.000 1.187 155 L CA -1.645 53.181 54.840 -0.024 0.000 0.895 155 L CB -0.324 41.719 42.059 -0.026 0.000 1.147 155 L HN 0.492 nan 8.230 nan 0.000 0.483 156 P HA 0.023 nan 4.420 nan 0.000 0.257 156 P C 0.799 178.101 177.300 0.004 0.000 1.189 156 P CA 1.031 64.128 63.100 -0.006 0.000 0.780 156 P CB 0.657 32.353 31.700 -0.007 0.000 0.772 157 G N 3.178 111.986 108.800 0.014 0.000 2.493 157 G HA2 -0.228 3.732 3.960 0.001 0.000 0.206 157 G HA3 -0.228 3.732 3.960 0.001 0.000 0.206 157 G C 0.445 175.378 174.900 0.055 0.000 1.109 157 G CA -0.421 44.700 45.100 0.034 0.000 0.689 157 G HN 0.417 nan 8.290 nan 0.000 0.516 158 L N 2.425 123.674 121.223 0.043 0.000 2.675 158 L HA 0.324 4.665 4.340 0.001 0.000 0.239 158 L C 2.402 179.299 176.870 0.044 0.000 1.151 158 L CA 1.282 56.155 54.840 0.055 0.000 0.905 158 L CB -0.958 41.111 42.059 0.017 0.000 1.057 158 L HN 0.471 nan 8.230 nan 0.000 0.435 159 R N 1.617 122.137 120.500 0.034 0.000 2.179 159 R HA -0.264 4.077 4.340 0.001 0.000 0.238 159 R C 2.428 178.753 176.300 0.043 0.000 1.119 159 R CA 2.901 59.014 56.100 0.023 0.000 0.915 159 R CB -1.048 29.259 30.300 0.012 0.000 0.870 159 R HN 0.487 nan 8.270 nan 0.000 0.432 160 T N -2.008 112.585 114.554 0.066 0.000 2.746 160 T HA -0.048 4.303 4.350 0.001 0.000 0.267 160 T C 1.972 176.766 174.700 0.157 0.000 1.039 160 T CA 1.619 63.774 62.100 0.091 0.000 1.142 160 T CB -0.678 68.236 68.868 0.077 0.000 0.866 160 T HN 0.379 nan 8.240 nan 0.000 0.444 161 A N 1.392 124.325 122.820 0.190 0.000 1.933 161 A HA 0.189 4.510 4.320 0.001 0.000 0.218 161 A C 2.502 180.130 177.584 0.073 0.000 1.175 161 A CA 1.353 53.509 52.037 0.198 0.000 0.628 161 A CB -0.869 18.174 19.000 0.072 0.000 0.814 161 A HN 0.575 nan 8.150 nan 0.000 0.444 162 L N -0.767 120.475 121.223 0.032 0.000 2.109 162 L HA -0.150 4.190 4.340 0.001 0.000 0.207 162 L C 2.429 179.307 176.870 0.013 0.000 1.086 162 L CA 1.342 56.175 54.840 -0.010 0.000 0.760 162 L CB -0.344 41.701 42.059 -0.024 0.000 0.910 162 L HN 0.371 nan 8.230 nan 0.000 0.437 163 K N -0.992 119.440 120.400 0.053 0.000 2.211 163 K HA -0.204 4.117 4.320 0.001 0.000 0.203 163 K C 2.023 178.685 176.600 0.103 0.000 1.050 163 K CA 1.176 57.495 56.287 0.054 0.000 0.945 163 K CB -0.185 32.350 32.500 0.058 0.000 0.732 163 K HN 0.193 nan 8.250 nan 0.000 0.451 164 Y N 1.701 122.013 120.300 0.020 0.000 2.184 164 Y HA -0.112 4.439 4.550 0.002 0.000 0.290 164 Y C 2.295 178.195 175.900 0.001 0.000 1.129 164 Y CA 1.037 59.166 58.100 0.048 0.000 1.144 164 Y CB -0.464 38.094 38.460 0.164 0.000 0.995 164 Y HN 0.002 nan 8.280 nan 0.000 0.513 165 A N -0.703 122.058 122.820 -0.099 0.000 1.933 165 A HA -0.122 4.198 4.320 0.001 0.000 0.218 165 A C 2.344 179.826 177.584 -0.169 0.000 1.175 165 A CA 1.815 53.725 52.037 -0.212 0.000 0.628 165 A CB -1.284 17.621 19.000 -0.158 0.000 0.814 165 A HN 0.325 nan 8.150 nan 0.000 0.444 166 V N -0.403 119.448 119.914 -0.105 0.000 2.407 166 V HA -0.223 3.898 4.120 0.001 0.000 0.248 166 V C 2.477 178.514 176.094 -0.095 0.000 1.055 166 V CA 1.838 64.087 62.300 -0.086 0.000 1.049 166 V CB -0.678 31.107 31.823 -0.063 0.000 0.662 166 V HN 0.516 nan 8.190 nan 0.000 0.455 167 L N -0.192 120.963 121.223 -0.114 0.000 2.005 167 L HA -0.144 4.197 4.340 0.001 0.000 0.207 167 L C 2.455 179.227 176.870 -0.164 0.000 1.072 167 L CA 2.090 56.860 54.840 -0.116 0.000 0.744 167 L CB -1.027 40.978 42.059 -0.089 0.000 0.895 167 L HN 0.399 nan 8.230 nan 0.000 0.433 168 C N -0.756 118.374 119.300 -0.283 0.000 2.432 168 C HA -0.007 4.453 4.460 0.001 0.000 0.280 168 C C 2.663 177.578 174.990 -0.126 0.000 1.353 168 C CA 0.411 59.288 59.018 -0.236 0.000 1.766 168 C CB -1.885 25.659 27.740 -0.326 0.000 1.924 168 C HN 0.699 nan 8.230 nan 0.000 0.509 169 G N -0.524 108.209 108.800 -0.112 0.000 2.484 169 G HA2 0.332 4.293 3.960 0.001 0.000 0.218 169 G HA3 0.332 4.293 3.960 0.001 0.000 0.218 169 G C 1.252 176.132 174.900 -0.033 0.000 1.130 169 G CA 1.157 46.221 45.100 -0.060 0.000 0.784 169 G HN 0.986 nan 8.290 nan 0.000 0.543 170 G N -1.789 106.986 108.800 -0.042 0.000 2.148 170 G HA2 0.172 4.132 3.960 0.001 0.000 0.157 170 G HA3 0.172 4.132 3.960 0.001 0.000 0.157 170 G C 0.484 175.377 174.900 -0.012 0.000 1.012 170 G CA 0.091 45.180 45.100 -0.019 0.000 0.677 170 G HN 0.997 nan 8.290 nan 0.000 0.506 171 G N -0.663 108.119 108.800 -0.029 0.000 2.521 171 G HA2 0.919 4.880 3.960 0.001 0.000 0.323 171 G HA3 0.919 4.880 3.960 0.001 0.000 0.323 171 G C 0.035 174.904 174.900 -0.051 0.000 1.211 171 G CA 0.262 45.341 45.100 -0.034 0.000 0.979 171 G HN 1.426 nan 8.290 nan 0.000 0.490 172 A N 0.033 122.804 122.820 -0.081 0.000 2.311 172 A HA 0.713 5.034 4.320 0.001 0.000 0.334 172 A C 0.089 177.592 177.584 -0.135 0.000 1.139 172 A CA -0.892 51.078 52.037 -0.110 0.000 0.830 172 A CB 0.975 19.876 19.000 -0.165 0.000 1.234 172 A HN 0.626 nan 8.150 nan 0.000 0.483 173 N N 0.338 118.975 118.700 -0.104 0.000 2.495 173 N HA 0.297 5.038 4.740 0.001 0.000 0.280 173 N C -0.752 174.723 175.510 -0.058 0.000 1.168 173 N CA -0.322 52.688 53.050 -0.067 0.000 0.978 173 N CB 0.913 39.388 38.487 -0.021 0.000 1.191 173 N HN 0.763 nan 8.380 nan 0.000 0.497 174 H N 0.528 119.518 119.070 -0.133 0.000 2.850 174 H HA 0.274 4.831 4.556 0.002 0.000 0.297 174 H C 0.044 175.312 175.328 -0.099 0.000 1.508 174 H CA -0.818 55.148 56.048 -0.137 0.000 1.513 174 H CB 0.838 30.527 29.762 -0.122 0.000 1.803 174 H HN 0.453 nan 8.280 nan 0.000 0.830 175 R N 1.075 121.477 120.500 -0.163 0.000 2.619 175 R HA -0.067 4.274 4.340 0.001 0.000 0.268 175 R C 0.584 176.806 176.300 -0.130 0.000 0.990 175 R CA -0.266 55.721 56.100 -0.189 0.000 1.092 175 R CB 0.223 30.337 30.300 -0.310 0.000 0.935 175 R HN 0.395 nan 8.270 nan 0.000 0.415 176 L N 1.179 122.343 121.223 -0.099 0.000 2.141 176 L HA 0.022 4.363 4.340 0.001 0.000 0.209 176 L C 1.104 177.922 176.870 -0.086 0.000 1.094 176 L CA 2.453 57.250 54.840 -0.073 0.000 0.763 176 L CB -1.016 41.006 42.059 -0.061 0.000 0.908 176 L HN 1.059 nan 8.230 nan 0.000 0.437 177 G N -2.545 106.183 108.800 -0.119 0.000 2.529 177 G HA2 0.194 4.155 3.960 0.001 0.000 0.238 177 G HA3 0.194 4.155 3.960 0.001 0.000 0.238 177 G C 0.119 174.926 174.900 -0.154 0.000 1.207 177 G CA -0.313 44.716 45.100 -0.118 0.000 0.928 177 G HN -0.025 nan 8.290 nan 0.000 0.495 178 L N 0.730 121.866 121.223 -0.145 0.000 2.418 178 L HA 0.134 4.475 4.340 0.001 0.000 0.218 178 L C 2.817 179.542 176.870 -0.243 0.000 1.125 178 L CA 1.224 55.960 54.840 -0.173 0.000 0.835 178 L CB -0.182 41.801 42.059 -0.126 0.000 0.953 178 L HN 0.523 nan 8.230 nan 0.000 0.454 179 T N -0.465 113.957 114.554 -0.220 0.000 2.770 179 T HA -0.113 4.238 4.350 0.001 0.000 0.258 179 T C 1.382 175.900 174.700 -0.302 0.000 1.039 179 T CA 1.466 63.409 62.100 -0.261 0.000 1.143 179 T CB -0.144 68.616 68.868 -0.181 0.000 0.866 179 T HN 0.466 nan 8.240 nan 0.000 0.428 180 D N 1.150 121.414 120.400 -0.227 0.000 2.349 180 D HA 0.322 4.962 4.640 0.001 0.000 0.224 180 D C 0.274 176.452 176.300 -0.203 0.000 1.029 180 D CA -0.010 53.873 54.000 -0.195 0.000 0.879 180 D CB 0.069 40.795 40.800 -0.123 0.000 0.906 180 D HN 0.382 nan 8.370 nan 0.000 0.528 181 A N -0.455 122.198 122.820 -0.279 0.000 2.589 181 A HA 0.542 4.863 4.320 0.001 0.000 0.296 181 A C -1.759 175.643 177.584 -0.304 0.000 1.062 181 A CA -0.856 51.043 52.037 -0.231 0.000 0.686 181 A CB 0.808 19.711 19.000 -0.163 0.000 1.282 181 A HN 0.007 nan 8.150 nan 0.000 0.404 182 F N 0.860 120.715 119.950 -0.159 0.000 2.410 182 F HA 0.543 5.071 4.527 0.001 0.000 0.349 182 F C 0.323 176.015 175.800 -0.180 0.000 1.117 182 F CA -0.272 57.623 58.000 -0.175 0.000 1.104 182 F CB 1.722 40.614 39.000 -0.180 0.000 1.122 182 F HN 0.432 nan 8.300 nan 0.000 0.483 183 L N 6.101 127.323 121.223 -0.003 0.000 2.445 183 L HA 0.403 4.744 4.340 0.001 0.000 0.252 183 L C -0.787 176.006 176.870 -0.127 0.000 1.105 183 L CA -0.547 54.263 54.840 -0.051 0.000 0.943 183 L CB -0.066 41.957 42.059 -0.059 0.000 1.277 183 L HN 0.410 nan 8.230 nan 0.000 0.465 184 I N 2.876 123.368 120.570 -0.131 0.000 2.710 184 I HA 0.051 4.222 4.170 0.001 0.000 0.286 184 I C 0.428 176.567 176.117 0.036 0.000 1.181 184 I CA 0.592 61.788 61.300 -0.172 0.000 1.430 184 I CB 0.534 38.476 38.000 -0.098 0.000 1.367 184 I HN 0.596 nan 8.210 nan 0.000 0.577 185 K N 3.567 124.137 120.400 0.284 0.000 2.263 185 K HA 0.257 4.578 4.320 0.001 0.000 0.249 185 K C 0.888 177.605 176.600 0.194 0.000 1.076 185 K CA -0.830 55.613 56.287 0.259 0.000 0.884 185 K CB 1.790 34.458 32.500 0.281 0.000 1.394 185 K HN 0.440 nan 8.250 nan 0.000 0.476 186 E N 0.869 121.132 120.200 0.105 0.000 2.048 186 E HA -0.302 4.049 4.350 0.001 0.000 0.202 186 E C 1.126 177.743 176.600 0.028 0.000 1.021 186 E CA 2.335 58.769 56.400 0.057 0.000 0.825 186 E CB -0.058 29.664 29.700 0.037 0.000 0.756 186 E HN 0.412 nan 8.360 nan 0.000 0.454 187 N N -0.355 118.327 118.700 -0.030 0.000 2.036 187 N HA -0.190 4.551 4.740 0.001 0.000 0.195 187 N C 1.625 177.071 175.510 -0.107 0.000 1.037 187 N CA 1.887 54.868 53.050 -0.115 0.000 0.855 187 N CB -0.679 37.659 38.487 -0.249 0.000 1.033 187 N HN 0.337 nan 8.380 nan 0.000 0.423 188 H N 0.259 119.341 119.070 0.021 0.000 2.290 188 H HA -0.000 4.557 4.556 0.001 0.000 0.298 188 H C 1.800 177.134 175.328 0.010 0.000 1.087 188 H CA 1.296 57.357 56.048 0.021 0.000 1.291 188 H CB -0.126 29.652 29.762 0.028 0.000 1.369 188 H HN 0.103 nan 8.280 nan 0.000 0.492 189 I N 0.543 121.195 120.570 0.137 0.000 2.264 189 I HA -0.242 3.929 4.170 0.001 0.000 0.248 189 I C 2.235 178.378 176.117 0.043 0.000 1.111 189 I CA 1.458 62.801 61.300 0.072 0.000 1.382 189 I CB -0.887 37.147 38.000 0.057 0.000 1.060 189 I HN 0.324 nan 8.210 nan 0.000 0.418 190 I N 1.006 121.595 120.570 0.032 0.000 2.202 190 I HA -0.225 3.946 4.170 0.001 0.000 0.242 190 I C 2.802 178.927 176.117 0.012 0.000 1.091 190 I CA 1.279 62.588 61.300 0.014 0.000 1.368 190 I CB -0.471 37.529 38.000 0.002 0.000 1.058 190 I HN 0.107 nan 8.210 nan 0.000 0.410 191 A N 0.159 122.987 122.820 0.014 0.000 1.940 191 A HA -0.188 4.133 4.320 0.001 0.000 0.219 191 A C 2.370 179.966 177.584 0.020 0.000 1.176 191 A CA 2.267 54.313 52.037 0.015 0.000 0.631 191 A CB -0.614 18.398 19.000 0.020 0.000 0.814 191 A HN 0.432 nan 8.150 nan 0.000 0.446 192 S N -2.155 113.562 115.700 0.027 0.000 2.558 192 S HA 0.369 4.840 4.470 0.001 0.000 0.217 192 S C 1.571 176.175 174.600 0.006 0.000 0.975 192 S CA 0.964 59.173 58.200 0.016 0.000 0.912 192 S CB 0.286 63.496 63.200 0.018 0.000 0.776 192 S HN 1.525 nan 8.310 nan 0.000 0.526 193 G N 1.536 110.341 108.800 0.008 0.000 2.399 193 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 193 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 193 G C 0.224 175.128 174.900 0.007 0.000 1.096 193 G CA 0.152 45.254 45.100 0.004 0.000 0.650 193 G HN 1.208 nan 8.290 nan 0.000 0.512 194 S N -1.601 114.104 115.700 0.008 0.000 2.615 194 S HA 0.672 5.143 4.470 0.001 0.000 0.269 194 S C 0.784 175.391 174.600 0.012 0.000 1.161 194 S CA 0.204 58.411 58.200 0.010 0.000 0.817 194 S CB 1.678 64.882 63.200 0.007 0.000 1.131 194 S HN 0.998 nan 8.310 nan 0.000 0.467 195 V N 1.417 121.340 119.914 0.015 0.000 2.295 195 V HA -0.143 3.978 4.120 0.001 0.000 0.246 195 V C 2.929 179.027 176.094 0.007 0.000 1.049 195 V CA 1.756 64.064 62.300 0.012 0.000 1.024 195 V CB -0.988 30.846 31.823 0.017 0.000 0.648 195 V HN 0.800 nan 8.190 nan 0.000 0.447 196 R N 0.046 120.553 120.500 0.012 0.000 2.115 196 R HA -0.247 4.094 4.340 0.001 0.000 0.239 196 R C 2.349 178.655 176.300 0.010 0.000 1.133 196 R CA 2.173 58.283 56.100 0.015 0.000 0.935 196 R CB -0.803 29.505 30.300 0.013 0.000 0.853 196 R HN 0.596 nan 8.270 nan 0.000 0.433 197 Q N -0.761 119.039 119.800 0.001 0.000 2.224 197 Q HA -0.023 4.318 4.340 0.001 0.000 0.203 197 Q C 1.927 177.919 176.000 -0.014 0.000 0.970 197 Q CA 1.409 57.206 55.803 -0.009 0.000 0.865 197 Q CB 0.008 28.738 28.738 -0.013 0.000 0.922 197 Q HN 0.412 nan 8.270 nan 0.000 0.445 198 A N -0.024 122.787 122.820 -0.014 0.000 1.855 198 A HA -0.140 4.181 4.320 0.001 0.000 0.215 198 A C 2.101 179.631 177.584 -0.090 0.000 1.191 198 A CA 1.558 53.573 52.037 -0.035 0.000 0.613 198 A CB -1.041 17.949 19.000 -0.017 0.000 0.829 198 A HN 0.400 nan 8.150 nan 0.000 0.442 199 V N -1.314 118.555 119.914 -0.075 0.000 3.141 199 V HA -0.115 4.006 4.120 0.001 0.000 0.265 199 V C 1.624 177.721 176.094 0.004 0.000 1.126 199 V CA 2.281 64.514 62.300 -0.111 0.000 1.141 199 V CB -0.675 31.107 31.823 -0.069 0.000 0.743 199 V HN 0.610 nan 8.190 nan 0.000 0.492 200 E N 0.588 120.811 120.200 0.039 0.000 2.051 200 E HA -0.124 4.227 4.350 0.001 0.000 0.189 200 E C 2.102 178.770 176.600 0.114 0.000 0.979 200 E CA 1.090 57.554 56.400 0.107 0.000 0.803 200 E CB -0.167 29.565 29.700 0.053 0.000 0.761 200 E HN 0.597 nan 8.360 nan 0.000 0.451 201 K N 0.733 121.149 120.400 0.027 0.000 2.283 201 K HA -0.088 4.233 4.320 0.001 0.000 0.202 201 K C 1.943 178.571 176.600 0.047 0.000 1.048 201 K CA 0.824 57.139 56.287 0.048 0.000 0.948 201 K CB 0.041 32.542 32.500 0.001 0.000 0.742 201 K HN 0.050 nan 8.250 nan 0.000 0.458 202 A N 0.638 123.359 122.820 -0.165 0.000 1.840 202 A HA -0.098 4.223 4.320 0.001 0.000 0.214 202 A C 1.690 179.147 177.584 -0.211 0.000 1.198 202 A CA 0.892 52.567 52.037 -0.604 0.000 0.608 202 A CB -0.739 17.591 19.000 -1.116 0.000 0.839 202 A HN 0.320 nan 8.150 nan 0.000 0.443 203 F N -1.321 118.559 119.950 -0.117 0.000 2.583 203 F HA -0.104 4.424 4.527 0.001 0.000 0.297 203 F C 1.819 177.676 175.800 0.096 0.000 1.131 203 F CA 0.074 58.087 58.000 0.021 0.000 1.467 203 F CB -0.150 38.868 39.000 0.030 0.000 1.097 203 F HN 0.606 nan 8.300 nan 0.000 0.586 204 W N -1.204 120.177 121.300 0.135 0.000 2.792 204 W HA 0.043 4.704 4.660 0.001 0.000 0.262 204 W C 1.593 178.130 176.519 0.030 0.000 1.212 204 W CA 0.286 57.671 57.345 0.067 0.000 1.433 204 W CB -0.143 29.334 29.460 0.028 0.000 1.004 204 W HN -0.208 nan 8.180 nan 0.000 0.608 205 L N 0.360 121.726 121.223 0.238 0.000 2.017 205 L HA -0.133 4.208 4.340 0.001 0.000 0.208 205 L C -0.207 176.464 176.870 -0.332 0.000 1.073 205 L CA 1.934 56.822 54.840 0.080 0.000 0.745 205 L CB -1.123 41.159 42.059 0.372 0.000 0.894 205 L HN -0.047 nan 8.230 nan 0.000 0.432 206 H N -2.528 116.690 119.070 0.247 0.000 2.852 206 H HA 0.205 4.761 4.556 0.001 0.000 0.274 206 H C -1.895 173.562 175.328 0.214 0.000 1.321 206 H CA -1.260 54.891 56.048 0.170 0.000 1.582 206 H CB 0.827 30.677 29.762 0.146 0.000 1.699 206 H HN -0.106 nan 8.280 nan 0.000 0.546 207 P HA -0.246 nan 4.420 nan 0.000 0.217 207 P C 1.080 178.561 177.300 0.302 0.000 1.158 207 P CA 1.826 65.056 63.100 0.216 0.000 0.887 207 P CB 0.323 32.027 31.700 0.007 0.000 0.792 208 D N -0.926 119.591 120.400 0.195 0.000 2.312 208 D HA -0.060 4.581 4.640 0.001 0.000 0.211 208 D C 0.812 177.215 176.300 0.172 0.000 0.964 208 D CA 0.282 54.381 54.000 0.166 0.000 0.877 208 D CB -1.225 39.630 40.800 0.091 0.000 0.924 208 D HN 0.171 nan 8.370 nan 0.000 0.515 209 V N -2.697 117.330 119.914 0.188 0.000 3.083 209 V HA 0.494 4.615 4.120 0.001 0.000 0.306 209 V C -2.394 173.763 176.094 0.106 0.000 1.077 209 V CA -1.792 60.578 62.300 0.116 0.000 1.073 209 V CB 0.952 32.797 31.823 0.037 0.000 1.081 209 V HN -0.068 nan 8.190 nan 0.000 0.474 210 P HA 0.464 nan 4.420 nan 0.000 0.284 210 P C -1.064 176.223 177.300 -0.022 0.000 1.258 210 P CA -0.411 62.692 63.100 0.004 0.000 0.824 210 P CB 1.769 33.491 31.700 0.035 0.000 1.038 211 V N 1.981 121.801 119.914 -0.157 0.000 2.495 211 V HA 0.411 4.532 4.120 0.001 0.000 0.298 211 V C 0.217 176.265 176.094 -0.078 0.000 1.031 211 V CA -0.469 61.742 62.300 -0.148 0.000 0.871 211 V CB 1.466 33.040 31.823 -0.415 0.000 0.988 211 V HN 0.625 nan 8.190 nan 0.000 0.432 212 E N 3.117 123.301 120.200 -0.026 0.000 2.222 212 E HA 0.705 5.056 4.350 0.001 0.000 0.267 212 E C -1.853 174.736 176.600 -0.018 0.000 0.884 212 E CA -0.533 55.866 56.400 -0.002 0.000 0.764 212 E CB 2.309 32.035 29.700 0.043 0.000 1.169 212 E HN 0.468 nan 8.360 nan 0.000 0.413 213 V N 3.863 123.769 119.914 -0.013 0.000 2.448 213 V HA 0.246 4.367 4.120 0.001 0.000 0.295 213 V C -0.267 175.832 176.094 0.008 0.000 1.025 213 V CA -0.778 61.518 62.300 -0.008 0.000 0.859 213 V CB 1.567 33.385 31.823 -0.009 0.000 0.988 213 V HN 0.743 nan 8.190 nan 0.000 0.431 214 E N 3.713 123.928 120.200 0.024 0.000 2.194 214 E HA 0.488 4.839 4.350 0.001 0.000 0.284 214 E C -1.228 175.400 176.600 0.046 0.000 1.035 214 E CA -0.280 56.137 56.400 0.028 0.000 0.836 214 E CB 1.418 31.145 29.700 0.045 0.000 1.070 214 E HN 0.499 nan 8.360 nan 0.000 0.401 215 V N 4.340 124.279 119.914 0.042 0.000 2.667 215 V HA 0.171 4.291 4.120 0.001 0.000 0.308 215 V C 0.707 176.935 176.094 0.224 0.000 1.048 215 V CA -0.427 61.942 62.300 0.116 0.000 0.928 215 V CB 1.638 33.538 31.823 0.127 0.000 1.004 215 V HN 0.899 nan 8.190 nan 0.000 0.444 216 E N 2.154 122.511 120.200 0.262 0.000 2.514 216 E HA 0.160 4.511 4.350 0.001 0.000 0.215 216 E C 0.206 176.898 176.600 0.155 0.000 0.946 216 E CA 0.081 56.646 56.400 0.276 0.000 1.038 216 E CB 0.576 30.350 29.700 0.122 0.000 1.069 216 E HN 0.890 nan 8.360 nan 0.000 0.503 217 N N -1.514 117.236 118.700 0.084 0.000 2.710 217 N HA 0.046 4.787 4.740 0.001 0.000 0.257 217 N C 0.290 175.744 175.510 -0.092 0.000 1.327 217 N CA -0.630 52.270 53.050 -0.251 0.000 0.861 217 N CB 0.498 38.895 38.487 -0.151 0.000 1.532 217 N HN -0.180 nan 8.380 nan 0.000 0.499 218 L N 0.762 121.848 121.223 -0.229 0.000 2.089 218 L HA -0.166 4.175 4.340 0.001 0.000 0.213 218 L C 0.730 177.619 176.870 0.031 0.000 1.079 218 L CA 2.038 56.864 54.840 -0.023 0.000 0.758 218 L CB -1.241 40.777 42.059 -0.068 0.000 0.891 218 L HN 0.746 nan 8.230 nan 0.000 0.433 219 D N -0.793 119.605 120.400 -0.002 0.000 2.123 219 D HA -0.177 4.464 4.640 0.001 0.000 0.200 219 D C 2.149 178.469 176.300 0.033 0.000 0.976 219 D CA 0.896 54.903 54.000 0.012 0.000 0.831 219 D CB 0.030 40.827 40.800 -0.004 0.000 0.974 219 D HN 0.308 nan 8.370 nan 0.000 0.469 220 E N 0.043 120.269 120.200 0.043 0.000 2.160 220 E HA -0.156 4.195 4.350 0.001 0.000 0.195 220 E C 1.923 178.567 176.600 0.074 0.000 0.991 220 E CA 0.401 56.836 56.400 0.058 0.000 0.810 220 E CB -0.002 29.741 29.700 0.072 0.000 0.742 220 E HN 0.165 nan 8.360 nan 0.000 0.466 221 L N 1.016 122.302 121.223 0.105 0.000 2.093 221 L HA -0.174 4.166 4.340 0.001 0.000 0.208 221 L C 1.318 178.226 176.870 0.064 0.000 1.085 221 L CA 1.898 56.800 54.840 0.103 0.000 0.755 221 L CB -0.698 41.464 42.059 0.171 0.000 0.904 221 L HN 0.130 nan 8.230 nan 0.000 0.435 222 D N 0.645 121.077 120.400 0.054 0.000 2.084 222 D HA -0.196 4.444 4.640 0.001 0.000 0.194 222 D C 1.711 178.031 176.300 0.032 0.000 0.990 222 D CA 1.730 55.752 54.000 0.037 0.000 0.826 222 D CB -0.172 40.645 40.800 0.029 0.000 0.971 222 D HN 0.410 nan 8.370 nan 0.000 0.453 223 D N 0.331 120.750 120.400 0.031 0.000 2.228 223 D HA -0.111 4.529 4.640 0.001 0.000 0.203 223 D C 1.822 178.139 176.300 0.029 0.000 0.988 223 D CA 1.217 55.234 54.000 0.027 0.000 0.864 223 D CB -0.051 40.764 40.800 0.025 0.000 0.928 223 D HN 0.178 nan 8.370 nan 0.000 0.469 224 A N -0.011 122.829 122.820 0.033 0.000 1.898 224 A HA -0.008 4.313 4.320 0.001 0.000 0.214 224 A C 2.077 179.679 177.584 0.030 0.000 1.183 224 A CA 0.388 52.443 52.037 0.029 0.000 0.622 224 A CB -0.586 18.432 19.000 0.030 0.000 0.824 224 A HN 0.195 nan 8.150 nan 0.000 0.444 225 L N 0.340 121.582 121.223 0.031 0.000 1.955 225 L HA -0.274 4.067 4.340 0.001 0.000 0.213 225 L C 2.793 179.684 176.870 0.035 0.000 1.072 225 L CA 2.542 57.400 54.840 0.030 0.000 0.755 225 L CB -0.479 41.596 42.059 0.027 0.000 0.888 225 L HN 0.646 nan 8.230 nan 0.000 0.432 226 K N -0.050 120.369 120.400 0.031 0.000 2.211 226 K HA -0.154 4.167 4.320 0.001 0.000 0.204 226 K C 1.745 178.369 176.600 0.040 0.000 1.047 226 K CA 1.432 57.737 56.287 0.032 0.000 0.935 226 K CB -0.503 32.012 32.500 0.025 0.000 0.728 226 K HN 0.296 nan 8.250 nan 0.000 0.452 227 A N 1.160 124.005 122.820 0.042 0.000 2.125 227 A HA 0.122 4.443 4.320 0.001 0.000 0.219 227 A C 1.854 179.490 177.584 0.087 0.000 1.156 227 A CA 1.041 53.109 52.037 0.051 0.000 0.671 227 A CB -0.831 18.190 19.000 0.036 0.000 0.794 227 A HN 0.695 nan 8.150 nan 0.000 0.459 228 G N -2.458 106.397 108.800 0.092 0.000 2.141 228 G HA2 0.115 4.076 3.960 0.001 0.000 0.242 228 G HA3 0.115 4.076 3.960 0.001 0.000 0.242 228 G C 0.336 175.338 174.900 0.171 0.000 0.982 228 G CA 0.242 45.432 45.100 0.150 0.000 0.662 228 G HN 1.628 nan 8.290 nan 0.000 0.527 229 A N 0.997 123.864 122.820 0.078 0.000 2.491 229 A HA 0.501 4.822 4.320 0.001 0.000 0.261 229 A C 1.407 179.015 177.584 0.039 0.000 1.101 229 A CA 0.718 52.765 52.037 0.017 0.000 0.772 229 A CB 0.226 19.221 19.000 -0.007 0.000 1.043 229 A HN 0.513 nan 8.150 nan 0.000 0.501 230 D N 2.041 122.462 120.400 0.035 0.000 2.312 230 D HA -0.009 4.632 4.640 0.001 0.000 0.211 230 D C 0.273 176.605 176.300 0.053 0.000 0.964 230 D CA 0.906 54.945 54.000 0.064 0.000 0.877 230 D CB 0.027 40.883 40.800 0.094 0.000 0.924 230 D HN 0.561 nan 8.370 nan 0.000 0.515 231 I N 0.337 120.930 120.570 0.038 0.000 2.656 231 I HA 0.364 4.535 4.170 0.001 0.000 0.292 231 I C -0.937 175.195 176.117 0.025 0.000 1.144 231 I CA -0.865 60.467 61.300 0.053 0.000 1.038 231 I CB 2.877 40.940 38.000 0.105 0.000 1.244 231 I HN -0.259 nan 8.210 nan 0.000 0.420 232 I N 5.755 126.328 120.570 0.005 0.000 2.468 232 I HA 0.394 4.565 4.170 0.001 0.000 0.284 232 I C -0.548 175.529 176.117 -0.066 0.000 1.038 232 I CA -0.391 60.894 61.300 -0.026 0.000 1.083 232 I CB 1.963 39.942 38.000 -0.036 0.000 1.223 232 I HN 0.554 nan 8.210 nan 0.000 0.443 233 M N 7.583 127.148 119.600 -0.059 0.000 2.233 233 M HA 0.553 5.034 4.480 0.001 0.000 0.355 233 M C -1.504 174.676 176.300 -0.200 0.000 1.191 233 M CA -0.394 54.845 55.300 -0.101 0.000 1.101 233 M CB 1.104 33.687 32.600 -0.028 0.000 1.592 233 M HN 0.468 nan 8.290 nan 0.000 0.461 234 L N 4.007 125.009 121.223 -0.367 0.000 2.282 234 L HA 0.445 4.786 4.340 0.001 0.000 0.288 234 L C -0.526 176.146 176.870 -0.331 0.000 1.033 234 L CA -0.747 53.681 54.840 -0.687 0.000 0.807 234 L CB 0.972 42.155 42.059 -1.459 0.000 1.209 234 L HN 0.630 nan 8.230 nan 0.000 0.423 235 D N 4.831 125.194 120.400 -0.063 0.000 2.427 235 D HA 0.142 4.783 4.640 0.001 0.000 0.226 235 D C -0.518 175.923 176.300 0.235 0.000 1.076 235 D CA -0.228 53.814 54.000 0.069 0.000 0.849 235 D CB 0.534 41.381 40.800 0.079 0.000 1.052 235 D HN 0.488 nan 8.370 nan 0.000 0.515 236 N N 3.027 121.843 118.700 0.193 0.000 2.590 236 N HA -0.208 4.533 4.740 0.001 0.000 0.273 236 N C -1.439 174.296 175.510 0.374 0.000 1.210 236 N CA 0.617 53.799 53.050 0.220 0.000 0.676 236 N CB -1.275 37.288 38.487 0.127 0.000 0.881 236 N HN 0.276 nan 8.380 nan 0.000 0.550 237 F N 0.915 120.819 119.950 -0.075 0.000 2.563 237 F HA 0.439 4.967 4.527 0.001 0.000 0.316 237 F C 1.068 176.820 175.800 -0.079 0.000 1.076 237 F CA -1.268 56.689 58.000 -0.072 0.000 0.921 237 F CB 1.168 40.109 39.000 -0.098 0.000 1.209 237 F HN 0.167 nan 8.300 nan 0.000 0.462 238 N N -0.725 118.038 118.700 0.105 0.000 2.476 238 N HA 0.172 4.913 4.740 0.001 0.000 0.276 238 N C 0.776 176.344 175.510 0.097 0.000 1.204 238 N CA 0.061 53.168 53.050 0.094 0.000 0.974 238 N CB 1.232 39.762 38.487 0.071 0.000 1.204 238 N HN 0.676 nan 8.380 nan 0.000 0.543 239 T N -1.374 113.262 114.554 0.137 0.000 2.684 239 T HA -0.309 4.042 4.350 0.001 0.000 0.267 239 T C 0.841 175.595 174.700 0.090 0.000 1.032 239 T CA 2.315 64.499 62.100 0.140 0.000 1.155 239 T CB -0.821 68.141 68.868 0.156 0.000 0.857 239 T HN 0.591 nan 8.240 nan 0.000 0.457 240 D N 1.419 121.861 120.400 0.070 0.000 2.097 240 D HA -0.063 4.578 4.640 0.001 0.000 0.197 240 D C 2.584 178.915 176.300 0.051 0.000 0.984 240 D CA 1.234 55.264 54.000 0.049 0.000 0.826 240 D CB -0.328 40.491 40.800 0.031 0.000 0.973 240 D HN 0.582 nan 8.370 nan 0.000 0.460 241 Q N -0.240 119.593 119.800 0.056 0.000 2.167 241 Q HA -0.055 4.286 4.340 0.001 0.000 0.202 241 Q C 2.171 178.289 176.000 0.196 0.000 0.970 241 Q CA 0.804 56.653 55.803 0.076 0.000 0.855 241 Q CB -0.112 28.611 28.738 -0.026 0.000 0.911 241 Q HN 0.385 nan 8.270 nan 0.000 0.438 242 M N 0.095 119.796 119.600 0.170 0.000 2.067 242 M HA -0.172 4.309 4.480 0.001 0.000 0.260 242 M C 2.340 178.673 176.300 0.056 0.000 1.069 242 M CA 1.472 56.829 55.300 0.094 0.000 1.117 242 M CB -0.303 32.289 32.600 -0.014 0.000 1.334 242 M HN 0.086 nan 8.290 nan 0.000 0.407 243 R N 0.263 120.795 120.500 0.052 0.000 2.096 243 R HA -0.182 4.158 4.340 0.001 0.000 0.240 243 R C 2.208 178.530 176.300 0.036 0.000 1.139 243 R CA 1.604 57.727 56.100 0.038 0.000 0.952 243 R CB -0.120 30.205 30.300 0.041 0.000 0.854 243 R HN 0.263 nan 8.270 nan 0.000 0.436 244 E N -0.127 120.101 120.200 0.047 0.000 2.106 244 E HA -0.139 4.212 4.350 0.001 0.000 0.192 244 E C 1.813 178.443 176.600 0.051 0.000 0.984 244 E CA 1.166 57.591 56.400 0.041 0.000 0.806 244 E CB -0.149 29.573 29.700 0.036 0.000 0.750 244 E HN 0.424 nan 8.360 nan 0.000 0.458 245 A N 0.836 123.706 122.820 0.083 0.000 1.859 245 A HA -0.200 4.121 4.320 0.001 0.000 0.217 245 A C 2.593 180.196 177.584 0.031 0.000 1.198 245 A CA 2.043 54.134 52.037 0.090 0.000 0.629 245 A CB -1.004 18.072 19.000 0.127 0.000 0.830 245 A HN 0.158 nan 8.150 nan 0.000 0.446 246 V N 0.214 120.132 119.914 0.007 0.000 2.282 246 V HA -0.351 3.770 4.120 0.001 0.000 0.249 246 V C 2.526 178.617 176.094 -0.006 0.000 1.057 246 V CA 2.603 64.894 62.300 -0.016 0.000 1.032 246 V CB -0.807 31.001 31.823 -0.024 0.000 0.645 246 V HN 0.661 nan 8.190 nan 0.000 0.447 247 K N 0.422 120.825 120.400 0.006 0.000 2.074 247 K HA -0.233 4.088 4.320 0.001 0.000 0.209 247 K C 2.145 178.749 176.600 0.007 0.000 1.048 247 K CA 1.970 58.261 56.287 0.007 0.000 0.926 247 K CB -0.154 32.353 32.500 0.012 0.000 0.713 247 K HN 0.647 nan 8.250 nan 0.000 0.444 248 R N -0.340 120.168 120.500 0.013 0.000 2.334 248 R HA 0.050 4.391 4.340 0.001 0.000 0.220 248 R C 1.076 177.383 176.300 0.010 0.000 0.917 248 R CA 0.304 56.412 56.100 0.014 0.000 1.073 248 R CB 0.339 30.651 30.300 0.021 0.000 1.056 248 R HN -0.008 nan 8.270 nan 0.000 0.506 249 V N 0.131 120.047 119.914 0.003 0.000 2.543 249 V HA 0.065 4.185 4.120 0.001 0.000 0.232 249 V C 0.922 177.012 176.094 -0.006 0.000 1.087 249 V CA 0.782 63.080 62.300 -0.003 0.000 1.113 249 V CB -0.864 30.951 31.823 -0.014 0.000 0.779 249 V HN 0.502 nan 8.190 nan 0.000 0.495 250 N N 0.118 118.809 118.700 -0.015 0.000 2.805 250 N HA -0.199 4.542 4.740 0.001 0.000 0.199 250 N C 0.896 176.396 175.510 -0.015 0.000 0.547 250 N CA 1.087 54.129 53.050 -0.015 0.000 1.738 250 N CB -1.629 36.854 38.487 -0.006 0.000 1.508 250 N HN 0.677 nan 8.380 nan 0.000 0.380 251 G N 0.655 109.452 108.800 -0.005 0.000 2.432 251 G HA2 0.332 4.293 3.960 0.001 0.000 0.257 251 G HA3 0.332 4.293 3.960 0.001 0.000 0.257 251 G C 0.589 175.492 174.900 0.004 0.000 1.238 251 G CA 1.105 46.205 45.100 -0.000 0.000 0.838 251 G HN 0.911 nan 8.290 nan 0.000 0.547 252 Q N -0.136 119.670 119.800 0.009 0.000 2.282 252 Q HA -0.224 4.117 4.340 0.001 0.000 0.182 252 Q C 0.906 176.909 176.000 0.004 0.000 0.609 252 Q CA 1.511 57.326 55.803 0.020 0.000 1.397 252 Q CB -1.807 26.950 28.738 0.033 0.000 1.458 252 Q HN 1.586 nan 8.270 nan 0.000 0.852 253 A N 1.572 124.382 122.820 -0.017 0.000 2.770 253 A HA 0.299 4.620 4.320 0.001 0.000 0.292 253 A C -0.157 177.382 177.584 -0.074 0.000 1.604 253 A CA 0.165 52.177 52.037 -0.041 0.000 1.271 253 A CB 0.011 18.982 19.000 -0.049 0.000 1.075 253 A HN 0.268 nan 8.150 nan 0.000 0.573 254 R N 2.725 123.192 120.500 -0.055 0.000 2.312 254 R HA 0.407 4.748 4.340 0.001 0.000 0.310 254 R C -1.118 175.141 176.300 -0.068 0.000 1.064 254 R CA -0.194 55.861 56.100 -0.075 0.000 0.983 254 R CB 0.648 30.967 30.300 0.033 0.000 1.139 254 R HN 0.685 nan 8.270 nan 0.000 0.536 255 L N 1.823 122.958 121.223 -0.147 0.000 2.295 255 L HA 0.457 4.798 4.340 0.001 0.000 0.285 255 L C 0.422 177.236 176.870 -0.095 0.000 1.035 255 L CA -0.485 54.279 54.840 -0.127 0.000 0.806 255 L CB 1.768 43.732 42.059 -0.158 0.000 1.214 255 L HN 0.384 nan 8.230 nan 0.000 0.426 256 E N 3.103 123.277 120.200 -0.042 0.000 2.185 256 E HA 0.421 4.772 4.350 0.001 0.000 0.261 256 E C -1.660 174.894 176.600 -0.077 0.000 0.879 256 E CA -0.608 55.802 56.400 0.017 0.000 0.756 256 E CB 2.190 31.924 29.700 0.056 0.000 1.152 256 E HN 0.301 nan 8.360 nan 0.000 0.416 257 V N 3.552 123.418 119.914 -0.079 0.000 2.439 257 V HA 0.166 4.287 4.120 0.001 0.000 0.282 257 V C 0.225 176.286 176.094 -0.056 0.000 1.039 257 V CA -0.388 61.826 62.300 -0.143 0.000 0.913 257 V CB 1.674 33.369 31.823 -0.213 0.000 0.983 257 V HN 0.690 nan 8.190 nan 0.000 0.460 258 S N 3.950 119.617 115.700 -0.055 0.000 3.363 258 S HA 0.281 4.752 4.470 0.001 0.000 0.267 258 S C 0.944 175.580 174.600 0.060 0.000 1.288 258 S CA -0.182 58.021 58.200 0.005 0.000 0.948 258 S CB -0.222 62.982 63.200 0.007 0.000 1.397 258 S HN 0.984 nan 8.310 nan 0.000 0.493 259 G N 2.843 111.720 108.800 0.128 0.000 3.639 259 G HA2 0.027 3.988 3.960 0.001 0.000 0.279 259 G HA3 0.027 3.988 3.960 0.001 0.000 0.279 259 G C 0.871 175.895 174.900 0.205 0.000 1.312 259 G CA -0.537 44.741 45.100 0.297 0.000 1.355 259 G HN 0.678 nan 8.290 nan 0.000 0.595 260 N N -0.296 118.477 118.700 0.122 0.000 2.586 260 N HA -0.115 4.626 4.740 0.001 0.000 0.191 260 N C 1.518 177.092 175.510 0.106 0.000 1.085 260 N CA 0.444 53.539 53.050 0.076 0.000 0.921 260 N CB 0.122 38.635 38.487 0.044 0.000 0.954 260 N HN 0.238 nan 8.380 nan 0.000 0.448 261 V N -0.908 119.090 119.914 0.140 0.000 4.031 261 V HA -0.014 4.107 4.120 0.001 0.000 0.263 261 V C 1.034 177.179 176.094 0.085 0.000 0.872 261 V CA 0.031 62.400 62.300 0.115 0.000 0.854 261 V CB 0.543 32.450 31.823 0.141 0.000 1.183 261 V HN 0.244 nan 8.190 nan 0.000 0.390 262 T N -0.375 114.194 114.554 0.024 0.000 2.860 262 T HA 0.384 4.734 4.350 0.001 0.000 0.299 262 T C 0.990 175.656 174.700 -0.056 0.000 1.045 262 T CA 0.226 62.320 62.100 -0.010 0.000 1.071 262 T CB 1.019 69.868 68.868 -0.030 0.000 0.985 262 T HN 0.911 nan 8.240 nan 0.000 0.537 263 A N 2.968 125.748 122.820 -0.068 0.000 1.859 263 A HA -0.100 4.221 4.320 0.001 0.000 0.217 263 A C 2.168 179.670 177.584 -0.137 0.000 1.198 263 A CA 1.542 53.501 52.037 -0.130 0.000 0.629 263 A CB -0.696 18.213 19.000 -0.151 0.000 0.830 263 A HN 0.818 nan 8.150 nan 0.000 0.446 264 E N -0.857 119.270 120.200 -0.122 0.000 2.347 264 E HA -0.068 4.283 4.350 0.001 0.000 0.196 264 E C 2.033 178.526 176.600 -0.179 0.000 1.008 264 E CA 1.077 57.403 56.400 -0.123 0.000 0.852 264 E CB -0.538 29.110 29.700 -0.088 0.000 0.783 264 E HN 0.568 nan 8.360 nan 0.000 0.505 265 T N 1.452 115.856 114.554 -0.251 0.000 2.857 265 T HA -0.057 4.294 4.350 0.001 0.000 0.266 265 T C 1.761 176.042 174.700 -0.699 0.000 1.048 265 T CA 0.161 61.972 62.100 -0.481 0.000 1.139 265 T CB -0.009 68.547 68.868 -0.521 0.000 0.874 265 T HN 0.085 nan 8.240 nan 0.000 0.455 266 L N 1.274 122.240 121.223 -0.428 0.000 2.034 266 L HA -0.172 4.168 4.340 0.001 0.000 0.217 266 L C 2.768 179.550 176.870 -0.146 0.000 1.077 266 L CA 1.884 56.580 54.840 -0.240 0.000 0.769 266 L CB -0.863 41.156 42.059 -0.068 0.000 0.890 266 L HN 0.205 nan 8.230 nan 0.000 0.435 267 R N 0.268 120.690 120.500 -0.130 0.000 2.083 267 R HA -0.172 4.169 4.340 0.001 0.000 0.237 267 R C 2.120 178.404 176.300 -0.027 0.000 1.137 267 R CA 1.400 57.464 56.100 -0.059 0.000 0.951 267 R CB -0.407 29.857 30.300 -0.059 0.000 0.851 267 R HN 0.537 nan 8.270 nan 0.000 0.434 268 E N -0.657 119.501 120.200 -0.070 0.000 2.077 268 E HA -0.164 4.187 4.350 0.001 0.000 0.193 268 E C 1.965 178.686 176.600 0.200 0.000 0.989 268 E CA 1.010 57.429 56.400 0.032 0.000 0.800 268 E CB -0.212 29.497 29.700 0.016 0.000 0.746 268 E HN 0.170 nan 8.360 nan 0.000 0.452 269 F N 1.096 121.060 119.950 0.023 0.000 2.051 269 F HA -0.133 4.395 4.527 0.001 0.000 0.296 269 F C 2.596 178.403 175.800 0.012 0.000 1.122 269 F CA 0.901 58.913 58.000 0.021 0.000 1.201 269 F CB -1.495 37.521 39.000 0.026 0.000 0.978 269 F HN -0.005 nan 8.300 nan 0.000 0.472 270 A N -0.152 122.802 122.820 0.225 0.000 1.927 270 A HA -0.294 4.027 4.320 0.001 0.000 0.220 270 A C 2.123 179.756 177.584 0.082 0.000 1.185 270 A CA 2.103 54.211 52.037 0.119 0.000 0.639 270 A CB -1.028 18.022 19.000 0.084 0.000 0.820 270 A HN 0.346 nan 8.150 nan 0.000 0.451 271 E N -0.160 120.089 120.200 0.082 0.000 2.114 271 E HA -0.180 4.171 4.350 0.001 0.000 0.199 271 E C 1.943 178.576 176.600 0.055 0.000 1.008 271 E CA 1.989 58.423 56.400 0.058 0.000 0.810 271 E CB -0.502 29.232 29.700 0.057 0.000 0.739 271 E HN 0.741 nan 8.360 nan 0.000 0.456 272 T N -2.850 111.749 114.554 0.075 0.000 3.400 272 T HA 0.136 4.487 4.350 0.001 0.000 0.254 272 T C 1.371 176.082 174.700 0.019 0.000 1.153 272 T CA 0.569 62.699 62.100 0.051 0.000 1.012 272 T CB -0.592 68.312 68.868 0.061 0.000 0.994 272 T HN 0.344 nan 8.240 nan 0.000 0.555 273 G N 0.492 109.300 108.800 0.013 0.000 2.187 273 G HA2 -0.258 3.703 3.960 0.001 0.000 0.261 273 G HA3 -0.258 3.703 3.960 0.001 0.000 0.261 273 G C 0.214 175.085 174.900 -0.049 0.000 1.000 273 G CA 0.206 45.296 45.100 -0.016 0.000 0.718 273 G HN 0.923 nan 8.290 nan 0.000 0.519 274 V N 0.706 120.594 119.914 -0.044 0.000 2.521 274 V HA 0.189 4.310 4.120 0.001 0.000 0.286 274 V C 1.645 177.652 176.094 -0.145 0.000 1.034 274 V CA 0.693 62.937 62.300 -0.093 0.000 1.045 274 V CB 0.570 32.340 31.823 -0.088 0.000 0.974 274 V HN 0.409 nan 8.190 nan 0.000 0.480 275 D N 5.301 125.537 120.400 -0.274 0.000 2.126 275 D HA -0.148 4.493 4.640 0.001 0.000 0.190 275 D C -0.005 175.909 176.300 -0.644 0.000 1.001 275 D CA 2.076 55.736 54.000 -0.567 0.000 0.841 275 D CB 0.060 40.342 40.800 -0.864 0.000 0.949 275 D HN 0.483 nan 8.370 nan 0.000 0.446 276 F N -0.825 119.093 119.950 -0.054 0.000 2.588 276 F HA 0.491 5.019 4.527 0.002 0.000 0.314 276 F C -0.001 175.764 175.800 -0.059 0.000 1.069 276 F CA -1.015 56.946 58.000 -0.065 0.000 0.931 276 F CB 1.695 40.627 39.000 -0.114 0.000 1.260 276 F HN -0.286 nan 8.300 nan 0.000 0.465 277 I N 2.149 122.829 120.570 0.184 0.000 2.466 277 I HA 0.215 4.385 4.170 0.001 0.000 0.279 277 I C -0.599 175.545 176.117 0.045 0.000 1.033 277 I CA -0.573 60.796 61.300 0.115 0.000 1.123 277 I CB 1.463 39.560 38.000 0.162 0.000 1.237 277 I HN 0.579 nan 8.210 nan 0.000 0.460 278 S N 5.583 121.278 115.700 -0.009 0.000 2.499 278 S HA 0.611 5.082 4.470 0.001 0.000 0.275 278 S C -0.362 174.216 174.600 -0.037 0.000 1.257 278 S CA -0.613 57.547 58.200 -0.067 0.000 1.050 278 S CB 1.566 64.704 63.200 -0.104 0.000 0.937 278 S HN 0.278 nan 8.310 nan 0.000 0.490 279 V N 3.521 123.386 119.914 -0.081 0.000 2.448 279 V HA 0.576 4.697 4.120 0.001 0.000 0.295 279 V C 1.237 177.248 176.094 -0.139 0.000 1.025 279 V CA -0.404 61.826 62.300 -0.117 0.000 0.859 279 V CB 1.407 33.085 31.823 -0.242 0.000 0.988 279 V HN 1.079 nan 8.190 nan 0.000 0.431 280 G N 2.729 111.462 108.800 -0.112 0.000 2.539 280 G HA2 0.025 3.986 3.960 0.001 0.000 0.215 280 G HA3 0.025 3.986 3.960 0.001 0.000 0.215 280 G C 1.492 176.280 174.900 -0.187 0.000 1.141 280 G CA 0.923 45.949 45.100 -0.123 0.000 0.806 280 G HN 0.861 nan 8.290 nan 0.000 0.533 281 A N 0.969 123.672 122.820 -0.195 0.000 2.076 281 A HA 0.036 4.357 4.320 0.001 0.000 0.220 281 A C 2.312 179.772 177.584 -0.207 0.000 1.160 281 A CA 1.019 52.927 52.037 -0.216 0.000 0.653 281 A CB -0.330 18.637 19.000 -0.054 0.000 0.801 281 A HN 0.377 nan 8.150 nan 0.000 0.455 282 L N -0.552 120.515 121.223 -0.260 0.000 2.131 282 L HA -0.125 4.215 4.340 0.001 0.000 0.210 282 L C 2.327 179.115 176.870 -0.137 0.000 1.092 282 L CA 1.802 56.506 54.840 -0.227 0.000 0.759 282 L CB -0.723 41.176 42.059 -0.266 0.000 0.903 282 L HN 0.636 nan 8.230 nan 0.000 0.435 283 T N -4.250 110.220 114.554 -0.140 0.000 3.040 283 T HA 0.090 4.441 4.350 0.001 0.000 0.266 283 T C 1.254 175.884 174.700 -0.117 0.000 1.005 283 T CA -0.308 61.729 62.100 -0.105 0.000 0.906 283 T CB 0.169 68.987 68.868 -0.083 0.000 1.082 283 T HN 0.364 nan 8.240 nan 0.000 0.531 284 K N 0.429 120.710 120.400 -0.198 0.000 2.374 284 K HA 0.280 4.601 4.320 0.001 0.000 0.196 284 K C -0.100 176.352 176.600 -0.247 0.000 1.023 284 K CA -0.246 55.891 56.287 -0.251 0.000 1.103 284 K CB 0.010 32.308 32.500 -0.338 0.000 0.848 284 K HN 0.496 nan 8.250 nan 0.000 0.528 285 H N -0.374 118.677 119.070 -0.033 0.000 2.851 285 H HA 0.506 5.063 4.556 0.001 0.000 0.372 285 H C -1.623 173.688 175.328 -0.028 0.000 1.158 285 H CA -1.436 54.598 56.048 -0.024 0.000 1.159 285 H CB 2.594 32.349 29.762 -0.013 0.000 1.757 285 H HN -0.166 nan 8.280 nan 0.000 0.546 286 V N 2.625 122.606 119.914 0.111 0.000 2.623 286 V HA 0.370 4.491 4.120 0.001 0.000 0.304 286 V C -0.486 175.618 176.094 0.017 0.000 1.054 286 V CA -1.015 61.308 62.300 0.038 0.000 0.882 286 V CB 1.708 33.532 31.823 0.002 0.000 1.002 286 V HN 0.712 nan 8.190 nan 0.000 0.424 287 R N 3.055 123.561 120.500 0.010 0.000 2.664 287 R HA 0.560 4.901 4.340 0.001 0.000 0.281 287 R C 0.271 176.567 176.300 -0.008 0.000 1.383 287 R CA -0.417 55.683 56.100 -0.000 0.000 1.563 287 R CB 1.208 31.511 30.300 0.006 0.000 1.131 287 R HN 0.847 nan 8.270 nan 0.000 0.599 288 A N 3.303 126.114 122.820 -0.016 0.000 2.580 288 A HA -0.023 4.298 4.320 0.001 0.000 0.244 288 A C 0.708 178.284 177.584 -0.013 0.000 1.045 288 A CA 0.068 52.091 52.037 -0.023 0.000 0.761 288 A CB 0.100 19.084 19.000 -0.027 0.000 0.962 288 A HN 0.670 nan 8.150 nan 0.000 0.512 289 L N 1.857 123.071 121.223 -0.015 0.000 2.483 289 L HA 0.008 4.349 4.340 0.001 0.000 0.276 289 L C 0.466 177.343 176.870 0.011 0.000 1.213 289 L CA -0.070 54.770 54.840 0.000 0.000 0.843 289 L CB 0.357 42.417 42.059 0.003 0.000 1.107 289 L HN 0.720 nan 8.230 nan 0.000 0.487 290 D N 3.234 123.645 120.400 0.018 0.000 2.352 290 D HA 0.409 5.050 4.640 0.001 0.000 0.245 290 D C -0.706 175.614 176.300 0.033 0.000 1.224 290 D CA -0.052 53.961 54.000 0.021 0.000 0.879 290 D CB 0.480 41.290 40.800 0.018 0.000 1.057 290 D HN 0.088 nan 8.370 nan 0.000 0.491 291 L N 1.765 123.010 121.223 0.036 0.000 2.283 291 L HA 0.674 5.015 4.340 0.001 0.000 0.259 291 L C -0.182 176.704 176.870 0.027 0.000 1.027 291 L CA -0.640 54.227 54.840 0.045 0.000 0.828 291 L CB 2.038 44.145 42.059 0.080 0.000 1.380 291 L HN 0.478 nan 8.230 nan 0.000 0.425 292 S N 0.358 116.061 115.700 0.005 0.000 2.578 292 S HA 0.658 5.129 4.470 0.001 0.000 0.272 292 S C -1.148 173.404 174.600 -0.080 0.000 1.145 292 S CA -0.807 57.384 58.200 -0.015 0.000 0.835 292 S CB 1.110 64.305 63.200 -0.008 0.000 1.104 292 S HN 0.593 nan 8.310 nan 0.000 0.458 293 M N 2.546 122.092 119.600 -0.091 0.000 2.078 293 M HA 0.500 4.981 4.480 0.001 0.000 0.320 293 M C -0.835 175.327 176.300 -0.231 0.000 0.969 293 M CA -0.409 54.759 55.300 -0.220 0.000 0.929 293 M CB 0.960 33.437 32.600 -0.207 0.000 1.504 293 M HN 0.727 nan 8.290 nan 0.000 0.419 294 R N 3.607 123.939 120.500 -0.280 0.000 2.598 294 R HA 0.390 4.731 4.340 0.001 0.000 0.279 294 R C -1.052 175.045 176.300 -0.339 0.000 0.984 294 R CA -0.473 55.524 56.100 -0.171 0.000 0.999 294 R CB 1.146 31.393 30.300 -0.089 0.000 1.114 294 R HN 0.673 nan 8.270 nan 0.000 0.493 295 F N 1.055 120.973 119.950 -0.053 0.000 2.899 295 F HA 0.177 4.705 4.527 0.002 0.000 0.308 295 F C 0.297 176.090 175.800 -0.011 0.000 1.221 295 F CA -0.126 57.848 58.000 -0.044 0.000 1.265 295 F CB -0.276 38.712 39.000 -0.021 0.000 1.253 295 F HN 0.583 nan 8.300 nan 0.000 0.534 296 C N 0.000 119.332 119.300 0.053 0.000 2.653 296 C HA 0.000 4.461 4.460 0.001 0.000 0.325 296 C CA 0.000 59.067 59.018 0.081 0.000 1.963 296 C CB 0.000 27.836 27.740 0.160 0.000 2.134 296 C HN 0.000 nan 8.230 nan 0.000 0.568