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 3nvu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGTLVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VHLQLTKMIK GATPARLIAK PVAKDAIEME YVSKRKMYDY FLGLIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN PVFEYKKN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.690 32.600 0.149 0.000 1.302 2 K N 1.939 122.348 120.400 0.014 0.000 2.472 2 K HA 0.351 4.671 4.320 -0.001 0.000 0.280 2 K C 1.131 177.734 176.600 0.004 0.000 1.028 2 K CA 1.287 57.578 56.287 0.007 0.000 1.045 2 K CB 0.408 32.904 32.500 -0.007 0.000 0.902 2 K HN 0.824 nan 8.250 nan 0.000 0.478 3 G N 2.713 111.536 108.800 0.039 0.000 2.469 3 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.219 3 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.219 3 G C 1.173 176.125 174.900 0.087 0.000 1.150 3 G CA 1.323 46.461 45.100 0.063 0.000 0.763 3 G HN 0.739 nan 8.290 nan 0.000 0.561 4 T N 0.980 115.599 114.554 0.108 0.000 2.788 4 T HA -0.013 4.336 4.350 -0.001 0.000 0.268 4 T C 2.220 177.034 174.700 0.190 0.000 1.044 4 T CA 0.661 62.896 62.100 0.224 0.000 1.139 4 T CB -0.139 68.891 68.868 0.271 0.000 0.867 4 T HN 0.118 nan 8.240 nan 0.000 0.454 5 L N 1.050 122.270 121.223 -0.005 0.000 2.017 5 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 5 L C 2.501 178.999 176.870 -0.620 0.000 1.073 5 L CA 1.439 56.117 54.840 -0.270 0.000 0.745 5 L CB -0.457 41.353 42.059 -0.415 0.000 0.894 5 L HN 0.165 nan 8.230 nan 0.000 0.432 6 V N 0.036 119.704 119.914 -0.409 0.000 2.392 6 V HA -0.232 3.887 4.120 -0.001 0.000 0.249 6 V C 2.675 178.841 176.094 0.121 0.000 1.059 6 V CA 1.755 63.986 62.300 -0.115 0.000 1.051 6 V CB -1.352 30.595 31.823 0.207 0.000 0.658 6 V HN 0.639 nan 8.190 nan 0.000 0.455 7 G N 0.607 109.500 108.800 0.156 0.000 2.476 7 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.218 7 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.218 7 G C 1.808 176.802 174.900 0.158 0.000 1.164 7 G CA 1.951 47.230 45.100 0.299 0.000 0.768 7 G HN 0.586 nan 8.290 nan 0.000 0.560 8 T N -2.349 112.119 114.554 -0.144 0.000 2.746 8 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 8 T C 2.038 176.645 174.700 -0.156 0.000 1.039 8 T CA 1.432 63.201 62.100 -0.551 0.000 1.142 8 T CB -0.403 68.108 68.868 -0.596 0.000 0.866 8 T HN 0.346 nan 8.240 nan 0.000 0.444 9 W N 1.520 122.794 121.300 -0.044 0.000 2.358 9 W HA 0.184 4.844 4.660 0.001 0.000 0.303 9 W C 2.314 178.821 176.519 -0.020 0.000 1.208 9 W CA -0.583 56.773 57.345 0.018 0.000 1.274 9 W CB -1.229 28.336 29.460 0.174 0.000 1.138 9 W HN 0.327 nan 8.180 nan 0.000 0.515 10 I N 0.281 121.007 120.570 0.260 0.000 2.226 10 I HA -0.326 3.843 4.170 -0.001 0.000 0.245 10 I C 2.551 178.723 176.117 0.092 0.000 1.100 10 I CA 1.703 63.100 61.300 0.163 0.000 1.374 10 I CB -0.625 37.510 38.000 0.226 0.000 1.057 10 I HN -0.092 nan 8.210 nan 0.000 0.413 11 K N 0.612 121.062 120.400 0.083 0.000 2.026 11 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 11 K C 2.079 178.657 176.600 -0.037 0.000 1.048 11 K CA 1.949 58.262 56.287 0.043 0.000 0.929 11 K CB -0.105 32.422 32.500 0.045 0.000 0.713 11 K HN 0.193 nan 8.250 nan 0.000 0.439 12 T N 1.865 116.376 114.554 -0.072 0.000 2.746 12 T HA -0.107 4.242 4.350 -0.001 0.000 0.267 12 T C 1.777 176.408 174.700 -0.115 0.000 1.039 12 T CA 1.333 63.376 62.100 -0.094 0.000 1.142 12 T CB -0.121 68.716 68.868 -0.050 0.000 0.866 12 T HN 0.166 nan 8.240 nan 0.000 0.444 13 L N 0.347 121.522 121.223 -0.080 0.000 2.083 13 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 13 L C 2.857 179.676 176.870 -0.086 0.000 1.083 13 L CA 1.345 56.126 54.840 -0.098 0.000 0.752 13 L CB -0.440 41.550 42.059 -0.115 0.000 0.899 13 L HN 0.170 nan 8.230 nan 0.000 0.433 14 R N -0.099 120.369 120.500 -0.053 0.000 2.081 14 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 14 R C 1.873 178.124 176.300 -0.081 0.000 1.131 14 R CA 1.589 57.666 56.100 -0.038 0.000 0.960 14 R CB -0.476 29.824 30.300 -0.001 0.000 0.856 14 R HN 0.354 nan 8.270 nan 0.000 0.436 15 D N 0.632 120.967 120.400 -0.108 0.000 2.178 15 D HA -0.124 4.515 4.640 -0.001 0.000 0.201 15 D C 1.914 178.085 176.300 -0.215 0.000 0.980 15 D CA 1.095 55.018 54.000 -0.130 0.000 0.842 15 D CB -0.033 40.695 40.800 -0.120 0.000 0.948 15 D HN 0.213 nan 8.370 nan 0.000 0.472 16 L N -1.484 119.514 121.223 -0.375 0.000 2.168 16 L HA -0.020 4.319 4.340 -0.001 0.000 0.203 16 L C 1.394 177.833 176.870 -0.719 0.000 1.078 16 L CA 0.772 55.189 54.840 -0.705 0.000 0.780 16 L CB -0.033 41.271 42.059 -1.258 0.000 0.939 16 L HN 0.052 nan 8.230 nan 0.000 0.451 17 Y N -0.964 119.283 120.300 -0.088 0.000 2.471 17 Y HA 0.496 5.048 4.550 0.003 0.000 0.249 17 Y C 0.968 176.824 175.900 -0.074 0.000 1.116 17 Y CA -0.087 57.959 58.100 -0.090 0.000 1.240 17 Y CB 0.957 39.341 38.460 -0.126 0.000 1.251 17 Y HN 0.077 nan 8.280 nan 0.000 0.527 18 G N 1.003 109.820 108.800 0.027 0.000 2.629 18 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.686 18 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.686 18 G C -0.343 174.563 174.900 0.011 0.000 1.232 18 G CA -0.290 44.816 45.100 0.011 0.000 0.803 18 G HN 0.342 nan 8.290 nan 0.000 0.638 19 N N -0.270 118.433 118.700 0.005 0.000 2.223 19 N HA -0.083 4.656 4.740 -0.001 0.000 0.185 19 N C 1.694 177.206 175.510 0.004 0.000 1.016 19 N CA 1.050 54.105 53.050 0.008 0.000 0.863 19 N CB 0.046 38.540 38.487 0.011 0.000 0.983 19 N HN 0.565 nan 8.380 nan 0.000 0.429 20 D N 0.473 120.873 120.400 0.000 0.000 2.097 20 D HA -0.083 4.556 4.640 -0.001 0.000 0.197 20 D C 1.925 178.213 176.300 -0.020 0.000 0.984 20 D CA 0.764 54.760 54.000 -0.007 0.000 0.826 20 D CB 0.053 40.848 40.800 -0.008 0.000 0.973 20 D HN -0.004 nan 8.370 nan 0.000 0.460 21 V N 0.678 120.578 119.914 -0.023 0.000 2.287 21 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 21 V C 2.716 178.768 176.094 -0.070 0.000 1.053 21 V CA 1.169 63.438 62.300 -0.053 0.000 1.027 21 V CB -0.358 31.434 31.823 -0.051 0.000 0.646 21 V HN 0.082 nan 8.190 nan 0.000 0.447 22 V N -0.102 119.784 119.914 -0.047 0.000 2.307 22 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 22 V C 2.274 178.345 176.094 -0.040 0.000 1.045 22 V CA 2.081 64.346 62.300 -0.058 0.000 1.024 22 V CB -0.746 31.062 31.823 -0.026 0.000 0.651 22 V HN 0.520 nan 8.190 nan 0.000 0.449 23 D N 0.138 120.531 120.400 -0.010 0.000 2.133 23 D HA -0.188 4.452 4.640 -0.001 0.000 0.195 23 D C 2.238 178.534 176.300 -0.007 0.000 0.997 23 D CA 1.525 55.530 54.000 0.009 0.000 0.840 23 D CB -0.162 40.647 40.800 0.016 0.000 0.947 23 D HN 0.572 nan 8.370 nan 0.000 0.452 24 E N 0.030 120.213 120.200 -0.028 0.000 2.107 24 E HA -0.041 4.308 4.350 -0.001 0.000 0.191 24 E C 2.164 178.724 176.600 -0.066 0.000 0.982 24 E CA 0.694 57.072 56.400 -0.038 0.000 0.809 24 E CB 0.077 29.752 29.700 -0.041 0.000 0.756 24 E HN 0.052 nan 8.360 nan 0.000 0.459 25 S N 0.817 116.458 115.700 -0.098 0.000 2.383 25 S HA -0.103 4.367 4.470 -0.001 0.000 0.227 25 S C 1.806 176.297 174.600 -0.182 0.000 1.026 25 S CA 0.614 58.726 58.200 -0.147 0.000 0.981 25 S CB -0.050 63.034 63.200 -0.193 0.000 0.818 25 S HN 0.073 nan 8.310 nan 0.000 0.472 26 L N 1.770 122.903 121.223 -0.151 0.000 2.027 26 L HA 0.007 4.347 4.340 -0.001 0.000 0.206 26 L C 2.130 178.957 176.870 -0.072 0.000 1.074 26 L CA 1.693 56.430 54.840 -0.172 0.000 0.745 26 L CB -0.756 41.321 42.059 0.029 0.000 0.898 26 L HN 0.185 nan 8.230 nan 0.000 0.433 27 K N -0.677 119.720 120.400 -0.005 0.000 2.097 27 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 27 K C 2.157 178.755 176.600 -0.003 0.000 1.049 27 K CA 1.514 57.819 56.287 0.030 0.000 0.933 27 K CB -0.324 32.191 32.500 0.026 0.000 0.717 27 K HN 0.443 nan 8.250 nan 0.000 0.442 28 S N 0.805 116.475 115.700 -0.050 0.000 2.442 28 S HA -0.093 4.376 4.470 -0.001 0.000 0.236 28 S C 1.816 176.383 174.600 -0.055 0.000 1.007 28 S CA 1.116 59.285 58.200 -0.052 0.000 0.965 28 S CB -0.456 62.701 63.200 -0.072 0.000 0.773 28 S HN 0.204 nan 8.310 nan 0.000 0.504 29 V N -2.577 117.274 119.914 -0.105 0.000 3.444 29 V HA 0.721 4.841 4.120 -0.001 0.000 0.308 29 V C 1.300 177.439 176.094 0.076 0.000 1.371 29 V CA 0.020 62.265 62.300 -0.091 0.000 1.141 29 V CB -0.885 30.763 31.823 -0.291 0.000 1.037 29 V HN 0.762 nan 8.190 nan 0.000 0.433 30 G N -1.133 107.736 108.800 0.116 0.000 2.143 30 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.249 30 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.249 30 G C -0.303 174.800 174.900 0.338 0.000 0.981 30 G CA 0.173 45.389 45.100 0.194 0.000 0.665 30 G HN 0.558 nan 8.290 nan 0.000 0.528 31 W N 0.805 122.122 121.300 0.028 0.000 2.183 31 W HA 0.656 5.318 4.660 0.004 0.000 0.348 31 W C 0.622 177.156 176.519 0.025 0.000 1.257 31 W CA -1.271 56.093 57.345 0.031 0.000 1.324 31 W CB 0.353 29.837 29.460 0.040 0.000 1.144 31 W HN -0.024 nan 8.180 nan 0.000 0.622 32 E N 2.924 123.269 120.200 0.242 0.000 2.259 32 E HA 0.077 4.426 4.350 -0.001 0.000 0.281 32 E C -1.319 175.394 176.600 0.188 0.000 1.037 32 E CA -1.691 54.801 56.400 0.153 0.000 0.854 32 E CB 0.632 30.378 29.700 0.077 0.000 1.051 32 E HN 0.083 nan 8.360 nan 0.000 0.409 33 P HA -0.163 nan 4.420 nan 0.000 0.222 33 P C 0.283 177.656 177.300 0.122 0.000 1.142 33 P CA 1.201 64.376 63.100 0.125 0.000 0.788 33 P CB 0.346 32.091 31.700 0.076 0.000 0.767 34 D N -2.149 118.314 120.400 0.104 0.000 2.501 34 D HA 0.023 4.662 4.640 -0.001 0.000 0.224 34 D C 0.585 176.930 176.300 0.075 0.000 1.202 34 D CA -0.658 53.392 54.000 0.083 0.000 0.829 34 D CB -0.607 40.224 40.800 0.053 0.000 1.023 34 D HN 0.034 nan 8.370 nan 0.000 0.499 35 R N 0.707 121.263 120.500 0.094 0.000 2.583 35 R HA 0.165 4.504 4.340 -0.001 0.000 0.274 35 R C -0.807 175.505 176.300 0.020 0.000 0.998 35 R CA -0.029 56.086 56.100 0.025 0.000 1.081 35 R CB 0.620 30.895 30.300 -0.043 0.000 0.940 35 R HN -0.123 nan 8.270 nan 0.000 0.413 36 V N 7.468 127.369 119.914 -0.021 0.000 2.350 36 V HA 0.250 4.369 4.120 -0.001 0.000 0.276 36 V C 0.363 176.435 176.094 -0.038 0.000 1.028 36 V CA -0.504 61.788 62.300 -0.013 0.000 0.860 36 V CB 1.196 33.006 31.823 -0.022 0.000 0.990 36 V HN 0.649 nan 8.190 nan 0.000 0.453 37 I N 5.162 125.729 120.570 -0.005 0.000 2.352 37 I HA 0.252 4.421 4.170 -0.001 0.000 0.290 37 I C 1.089 177.213 176.117 0.011 0.000 1.036 37 I CA -0.074 61.218 61.300 -0.012 0.000 1.336 37 I CB 1.531 39.557 38.000 0.043 0.000 1.407 37 I HN 0.708 nan 8.210 nan 0.000 0.497 38 T N 3.271 117.820 114.554 -0.009 0.000 2.868 38 T HA 0.232 4.582 4.350 -0.001 0.000 0.292 38 T C -1.830 172.887 174.700 0.029 0.000 1.028 38 T CA -1.521 60.581 62.100 0.002 0.000 1.059 38 T CB 1.090 69.952 68.868 -0.011 0.000 0.991 38 T HN 0.339 nan 8.240 nan 0.000 0.531 39 P HA 0.168 nan 4.420 nan 0.000 0.234 39 P C 1.013 178.335 177.300 0.037 0.000 1.167 39 P CA 0.496 63.631 63.100 0.057 0.000 0.763 39 P CB 0.036 31.770 31.700 0.057 0.000 0.835 40 L N -1.554 119.682 121.223 0.021 0.000 2.590 40 L HA 0.164 4.503 4.340 -0.001 0.000 0.227 40 L C 1.000 177.876 176.870 0.010 0.000 1.099 40 L CA 0.099 54.946 54.840 0.013 0.000 0.872 40 L CB 0.100 42.162 42.059 0.006 0.000 1.088 40 L HN -0.036 nan 8.230 nan 0.000 0.479 41 E N 0.424 120.630 120.200 0.009 0.000 2.366 41 E HA 0.093 4.443 4.350 -0.001 0.000 0.266 41 E C -0.986 175.625 176.600 0.019 0.000 1.051 41 E CA -0.168 56.234 56.400 0.003 0.000 0.884 41 E CB 0.963 30.652 29.700 -0.017 0.000 1.006 41 E HN 0.007 nan 8.360 nan 0.000 0.417 42 D N 1.171 121.585 120.400 0.023 0.000 2.299 42 D HA 0.411 5.051 4.640 -0.001 0.000 0.243 42 D C -0.702 175.636 176.300 0.063 0.000 0.982 42 D CA -0.419 53.607 54.000 0.043 0.000 0.924 42 D CB 1.181 42.006 40.800 0.042 0.000 1.238 42 D HN 0.136 nan 8.370 nan 0.000 0.484 43 I N 1.138 121.774 120.570 0.110 0.000 2.436 43 I HA 0.157 4.326 4.170 -0.001 0.000 0.289 43 I C 0.181 176.411 176.117 0.188 0.000 1.010 43 I CA -0.691 60.720 61.300 0.186 0.000 1.098 43 I CB 1.510 39.694 38.000 0.307 0.000 1.266 43 I HN 0.318 nan 8.210 nan 0.000 0.434 44 D N 4.773 125.284 120.400 0.184 0.000 2.493 44 D HA -0.087 4.553 4.640 -0.001 0.000 0.240 44 D C 0.581 176.976 176.300 0.159 0.000 1.142 44 D CA 0.251 54.339 54.000 0.146 0.000 0.872 44 D CB 1.316 42.195 40.800 0.131 0.000 1.173 44 D HN 0.391 nan 8.370 nan 0.000 0.467 45 D N 2.574 123.046 120.400 0.120 0.000 2.190 45 D HA -0.192 4.447 4.640 -0.001 0.000 0.200 45 D C 1.284 177.646 176.300 0.104 0.000 0.992 45 D CA 0.920 54.988 54.000 0.114 0.000 0.854 45 D CB 0.094 40.931 40.800 0.061 0.000 0.936 45 D HN 0.497 nan 8.370 nan 0.000 0.462 46 D N 0.242 120.695 120.400 0.088 0.000 2.178 46 D HA -0.097 4.543 4.640 -0.001 0.000 0.202 46 D C 1.743 178.094 176.300 0.086 0.000 0.974 46 D CA 0.681 54.724 54.000 0.072 0.000 0.841 46 D CB 0.094 40.928 40.800 0.057 0.000 0.953 46 D HN 0.292 nan 8.370 nan 0.000 0.478 47 E N -0.375 119.898 120.200 0.120 0.000 2.072 47 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 47 E C 2.299 178.947 176.600 0.080 0.000 0.985 47 E CA 0.500 56.962 56.400 0.104 0.000 0.801 47 E CB 0.240 30.072 29.700 0.220 0.000 0.750 47 E HN 0.117 nan 8.360 nan 0.000 0.452 48 V N 1.473 121.492 119.914 0.175 0.000 2.287 48 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 48 V C 2.492 178.718 176.094 0.220 0.000 1.053 48 V CA 2.147 64.596 62.300 0.248 0.000 1.027 48 V CB -0.551 31.477 31.823 0.341 0.000 0.646 48 V HN 0.246 nan 8.190 nan 0.000 0.447 49 R N -0.060 120.526 120.500 0.142 0.000 2.083 49 R HA -0.187 4.153 4.340 -0.001 0.000 0.237 49 R C 2.527 178.894 176.300 0.112 0.000 1.137 49 R CA 1.850 58.024 56.100 0.123 0.000 0.951 49 R CB -0.223 30.118 30.300 0.069 0.000 0.851 49 R HN 0.421 nan 8.270 nan 0.000 0.434 50 R N 0.017 120.551 120.500 0.057 0.000 2.115 50 R HA -0.041 4.298 4.340 -0.001 0.000 0.230 50 R C 2.350 178.630 176.300 -0.033 0.000 1.111 50 R CA 1.400 57.504 56.100 0.007 0.000 0.976 50 R CB -0.220 30.070 30.300 -0.016 0.000 0.870 50 R HN 0.326 nan 8.270 nan 0.000 0.445 51 I N -0.147 120.396 120.570 -0.045 0.000 2.179 51 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 51 I C 1.773 177.810 176.117 -0.135 0.000 1.088 51 I CA 1.424 62.642 61.300 -0.136 0.000 1.357 51 I CB -0.230 37.664 38.000 -0.177 0.000 1.051 51 I HN 0.054 nan 8.210 nan 0.000 0.409 52 F N 0.944 120.774 119.950 -0.200 0.000 2.171 52 F HA -0.196 4.328 4.527 -0.005 0.000 0.300 52 F C 2.586 178.263 175.800 -0.205 0.000 1.090 52 F CA 1.393 59.228 58.000 -0.275 0.000 1.293 52 F CB -0.770 38.029 39.000 -0.334 0.000 1.013 52 F HN 0.008 nan 8.300 nan 0.000 0.486 53 A N -0.376 122.467 122.820 0.038 0.000 1.933 53 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 53 A C 2.347 179.883 177.584 -0.079 0.000 1.175 53 A CA 1.432 53.462 52.037 -0.013 0.000 0.628 53 A CB -0.448 18.554 19.000 0.005 0.000 0.814 53 A HN 0.098 nan 8.150 nan 0.000 0.444 54 K N -0.241 120.095 120.400 -0.107 0.000 2.057 54 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 54 K C 2.016 178.505 176.600 -0.184 0.000 1.050 54 K CA 1.312 57.520 56.287 -0.132 0.000 0.935 54 K CB -0.741 31.677 32.500 -0.136 0.000 0.715 54 K HN 0.358 nan 8.250 nan 0.000 0.439 55 V N 0.972 120.728 119.914 -0.264 0.000 2.343 55 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 55 V C 2.568 178.454 176.094 -0.346 0.000 1.051 55 V CA 2.066 64.150 62.300 -0.361 0.000 1.036 55 V CB -0.574 30.923 31.823 -0.542 0.000 0.654 55 V HN 0.367 nan 8.190 nan 0.000 0.451 56 S N -0.416 115.120 115.700 -0.272 0.000 2.359 56 S HA -0.314 4.156 4.470 -0.001 0.000 0.224 56 S C 2.125 176.629 174.600 -0.160 0.000 1.035 56 S CA 2.279 60.356 58.200 -0.204 0.000 1.018 56 S CB -0.332 62.798 63.200 -0.116 0.000 0.876 56 S HN 0.765 nan 8.310 nan 0.000 0.448 57 E N 0.412 120.534 120.200 -0.130 0.000 2.058 57 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 57 E C 2.031 178.565 176.600 -0.110 0.000 0.997 57 E CA 1.331 57.671 56.400 -0.100 0.000 0.801 57 E CB -0.163 29.489 29.700 -0.081 0.000 0.746 57 E HN 0.557 nan 8.360 nan 0.000 0.450 58 K N -0.281 120.037 120.400 -0.136 0.000 2.103 58 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 58 K C 2.379 178.897 176.600 -0.136 0.000 1.052 58 K CA 1.668 57.881 56.287 -0.125 0.000 0.945 58 K CB -0.150 32.272 32.500 -0.129 0.000 0.722 58 K HN 0.313 nan 8.250 nan 0.000 0.443 59 T N -2.490 111.944 114.554 -0.200 0.000 3.043 59 T HA 0.115 4.464 4.350 -0.001 0.000 0.263 59 T C 1.527 176.141 174.700 -0.143 0.000 1.094 59 T CA 0.621 62.596 62.100 -0.207 0.000 1.127 59 T CB 0.087 68.714 68.868 -0.401 0.000 0.905 59 T HN 0.360 nan 8.240 nan 0.000 0.490 60 G N 1.580 110.302 108.800 -0.129 0.000 2.153 60 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.252 60 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.252 60 G C -0.109 174.741 174.900 -0.083 0.000 0.994 60 G CA 0.240 45.287 45.100 -0.088 0.000 0.698 60 G HN 0.665 nan 8.290 nan 0.000 0.521 61 K N 0.428 120.754 120.400 -0.122 0.000 2.156 61 K HA 0.305 4.625 4.320 -0.001 0.000 0.271 61 K C 0.429 176.986 176.600 -0.072 0.000 0.995 61 K CA -0.923 55.309 56.287 -0.091 0.000 0.890 61 K CB 0.827 33.257 32.500 -0.117 0.000 1.073 61 K HN 0.144 nan 8.250 nan 0.000 0.454 62 N N 1.806 120.490 118.700 -0.025 0.000 2.294 62 N HA -0.117 4.622 4.740 -0.001 0.000 0.248 62 N C 0.856 176.375 175.510 0.014 0.000 1.242 62 N CA 0.313 53.364 53.050 0.003 0.000 0.848 62 N CB 1.072 39.576 38.487 0.028 0.000 1.084 62 N HN 0.396 nan 8.380 nan 0.000 0.457 63 V N 3.863 123.800 119.914 0.039 0.000 2.759 63 V HA -0.186 3.933 4.120 -0.001 0.000 0.256 63 V C 1.611 177.826 176.094 0.202 0.000 1.080 63 V CA 1.490 63.840 62.300 0.083 0.000 1.101 63 V CB -0.491 31.404 31.823 0.120 0.000 0.698 63 V HN 0.606 nan 8.190 nan 0.000 0.477 64 N N 0.220 119.031 118.700 0.185 0.000 2.120 64 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 64 N C 1.832 177.468 175.510 0.210 0.000 1.024 64 N CA 1.419 54.603 53.050 0.223 0.000 0.852 64 N CB -0.355 38.225 38.487 0.155 0.000 1.003 64 N HN 0.452 nan 8.380 nan 0.000 0.424 65 E N 0.907 121.188 120.200 0.134 0.000 2.106 65 E HA -0.026 4.324 4.350 -0.001 0.000 0.192 65 E C 2.191 178.868 176.600 0.128 0.000 0.984 65 E CA 0.300 56.769 56.400 0.116 0.000 0.806 65 E CB -0.232 29.510 29.700 0.071 0.000 0.750 65 E HN 0.401 nan 8.360 nan 0.000 0.458 66 I N -0.690 119.926 120.570 0.076 0.000 2.163 66 I HA -0.273 3.897 4.170 -0.001 0.000 0.243 66 I C 2.233 178.405 176.117 0.092 0.000 1.085 66 I CA 1.248 62.567 61.300 0.031 0.000 1.347 66 I CB -0.350 37.544 38.000 -0.176 0.000 1.044 66 I HN 0.181 nan 8.210 nan 0.000 0.408 67 W N 0.653 122.050 121.300 0.162 0.000 2.358 67 W HA -0.232 4.425 4.660 -0.006 0.000 0.303 67 W C 2.869 179.487 176.519 0.166 0.000 1.208 67 W CA 0.819 58.238 57.345 0.123 0.000 1.274 67 W CB -0.254 29.207 29.460 0.003 0.000 1.138 67 W HN 0.000 nan 8.180 nan 0.000 0.515 68 R N 1.132 121.846 120.500 0.357 0.000 2.083 68 R HA -0.185 4.154 4.340 -0.001 0.000 0.237 68 R C 1.735 178.146 176.300 0.186 0.000 1.137 68 R CA 2.195 58.437 56.100 0.237 0.000 0.951 68 R CB -0.720 29.681 30.300 0.167 0.000 0.851 68 R HN 0.227 nan 8.270 nan 0.000 0.434 69 E N -0.858 119.440 120.200 0.164 0.000 2.150 69 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 69 E C 1.915 178.571 176.600 0.093 0.000 0.985 69 E CA 1.283 57.745 56.400 0.104 0.000 0.814 69 E CB 0.030 29.789 29.700 0.098 0.000 0.752 69 E HN 0.119 nan 8.360 nan 0.000 0.466 70 V N 0.941 120.946 119.914 0.151 0.000 2.358 70 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 70 V C 2.330 178.600 176.094 0.293 0.000 1.047 70 V CA 1.951 64.346 62.300 0.158 0.000 1.035 70 V CB -0.887 30.990 31.823 0.089 0.000 0.658 70 V HN 0.404 nan 8.190 nan 0.000 0.452 71 G N -0.451 108.590 108.800 0.402 0.000 2.459 71 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.217 71 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.217 71 G C 1.711 176.672 174.900 0.103 0.000 1.183 71 G CA 1.054 46.289 45.100 0.225 0.000 0.776 71 G HN 0.400 nan 8.290 nan 0.000 0.552 72 R N -0.314 120.239 120.500 0.088 0.000 2.094 72 R HA -0.158 4.182 4.340 -0.001 0.000 0.239 72 R C 2.663 178.984 176.300 0.035 0.000 1.137 72 R CA 2.059 58.191 56.100 0.053 0.000 0.943 72 R CB -0.235 30.091 30.300 0.042 0.000 0.850 72 R HN 0.432 nan 8.270 nan 0.000 0.433 73 Q N -0.034 119.775 119.800 0.016 0.000 2.311 73 Q HA -0.068 4.271 4.340 -0.001 0.000 0.203 73 Q C 1.358 177.318 176.000 -0.067 0.000 0.954 73 Q CA 1.321 57.103 55.803 -0.035 0.000 0.885 73 Q CB -0.038 28.654 28.738 -0.076 0.000 0.963 73 Q HN 0.227 nan 8.270 nan 0.000 0.471 74 N N -0.364 118.318 118.700 -0.029 0.000 2.309 74 N HA -0.069 4.671 4.740 -0.001 0.000 0.182 74 N C 1.112 176.464 175.510 -0.263 0.000 1.018 74 N CA 0.762 53.711 53.050 -0.169 0.000 0.876 74 N CB -0.013 38.470 38.487 -0.007 0.000 0.972 74 N HN 0.264 nan 8.380 nan 0.000 0.434 75 I N 1.081 121.643 120.570 -0.014 0.000 2.208 75 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 75 I C 2.227 178.206 176.117 -0.230 0.000 1.097 75 I CA 1.182 62.534 61.300 0.087 0.000 1.363 75 I CB -1.075 36.980 38.000 0.093 0.000 1.051 75 I HN 0.313 nan 8.210 nan 0.000 0.413 76 K N 0.602 120.870 120.400 -0.221 0.000 2.032 76 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 76 K C 2.077 178.508 176.600 -0.282 0.000 1.048 76 K CA 2.074 58.214 56.287 -0.245 0.000 0.927 76 K CB -0.018 32.420 32.500 -0.105 0.000 0.712 76 K HN 0.244 nan 8.250 nan 0.000 0.441 77 T N 0.721 115.090 114.554 -0.309 0.000 2.708 77 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 77 T C 1.562 176.022 174.700 -0.401 0.000 1.037 77 T CA 1.627 63.455 62.100 -0.453 0.000 1.146 77 T CB -0.414 68.082 68.868 -0.620 0.000 0.865 77 T HN 0.233 nan 8.240 nan 0.000 0.435 78 F N 1.884 121.729 119.950 -0.174 0.000 2.120 78 F HA -0.199 4.327 4.527 -0.001 0.000 0.300 78 F C 2.981 178.819 175.800 0.063 0.000 1.095 78 F CA 1.045 59.131 58.000 0.143 0.000 1.249 78 F CB -0.395 38.862 39.000 0.428 0.000 0.995 78 F HN 0.243 nan 8.300 nan 0.000 0.480 79 S N -0.344 115.130 115.700 -0.377 0.000 2.447 79 S HA -0.163 4.306 4.470 -0.001 0.000 0.233 79 S C 1.496 175.972 174.600 -0.207 0.000 1.006 79 S CA 1.239 58.906 58.200 -0.887 0.000 0.957 79 S CB -0.418 61.784 63.200 -1.664 0.000 0.773 79 S HN 0.499 nan 8.310 nan 0.000 0.507 80 E N -0.163 119.983 120.200 -0.089 0.000 2.086 80 E HA 0.002 4.351 4.350 -0.001 0.000 0.190 80 E C 1.577 178.291 176.600 0.189 0.000 0.975 80 E CA 0.914 57.355 56.400 0.068 0.000 0.813 80 E CB -0.143 29.617 29.700 0.101 0.000 0.768 80 E HN 0.630 nan 8.360 nan 0.000 0.457 81 W N -0.112 121.029 121.300 -0.265 0.000 2.476 81 W HA 0.098 4.757 4.660 -0.001 0.000 0.281 81 W C 0.514 176.588 176.519 -0.742 0.000 1.230 81 W CA 0.288 57.256 57.345 -0.627 0.000 1.287 81 W CB -0.117 28.712 29.460 -1.051 0.000 1.108 81 W HN -0.081 nan 8.180 nan 0.000 0.567 82 F N -0.374 119.859 119.950 0.472 0.000 2.564 82 F HA 0.280 4.806 4.527 -0.002 0.000 0.329 82 F C -1.720 174.337 175.800 0.428 0.000 1.458 82 F CA -1.863 56.380 58.000 0.406 0.000 1.117 82 F CB 0.575 39.893 39.000 0.530 0.000 1.383 82 F HN -0.301 nan 8.300 nan 0.000 0.571 83 P HA -0.235 nan 4.420 nan 0.000 0.217 83 P C 1.840 179.373 177.300 0.388 0.000 1.148 83 P CA 1.836 65.153 63.100 0.360 0.000 0.828 83 P CB 0.072 31.893 31.700 0.202 0.000 0.783 84 S N -2.198 113.641 115.700 0.233 0.000 2.442 84 S HA -0.207 4.262 4.470 -0.001 0.000 0.236 84 S C 1.864 176.521 174.600 0.096 0.000 1.007 84 S CA 0.923 59.182 58.200 0.097 0.000 0.965 84 S CB -1.772 61.397 63.200 -0.052 0.000 0.773 84 S HN 0.221 nan 8.310 nan 0.000 0.504 85 Y N -0.058 120.379 120.300 0.229 0.000 2.509 85 Y HA 0.175 4.725 4.550 -0.000 0.000 0.293 85 Y C 1.379 177.283 175.900 0.006 0.000 1.133 85 Y CA 0.578 58.701 58.100 0.038 0.000 1.283 85 Y CB -0.110 38.270 38.460 -0.135 0.000 1.001 85 Y HN 0.307 nan 8.280 nan 0.000 0.555 86 F N -1.364 118.841 119.950 0.424 0.000 2.680 86 F HA 0.349 4.875 4.527 -0.001 0.000 0.290 86 F C 1.436 177.443 175.800 0.346 0.000 1.114 86 F CA -0.365 57.866 58.000 0.384 0.000 1.333 86 F CB -0.231 38.865 39.000 0.160 0.000 1.091 86 F HN -0.267 nan 8.300 nan 0.000 0.606 87 A N 0.748 123.818 122.820 0.418 0.000 2.537 87 A HA 0.376 4.695 4.320 -0.001 0.000 0.260 87 A C 1.579 179.313 177.584 0.250 0.000 1.082 87 A CA 0.843 53.053 52.037 0.289 0.000 0.765 87 A CB -1.096 18.025 19.000 0.202 0.000 1.019 87 A HN 0.984 nan 8.150 nan 0.000 0.507 88 G N 2.291 111.231 108.800 0.234 0.000 2.168 88 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.263 88 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.263 88 G C 0.505 175.533 174.900 0.213 0.000 0.977 88 G CA 0.929 46.140 45.100 0.186 0.000 0.659 88 G HN 0.940 nan 8.290 nan 0.000 0.533 89 R N -0.078 120.621 120.500 0.332 0.000 2.543 89 R HA 0.704 5.044 4.340 -0.001 0.000 0.268 89 R C 0.932 177.366 176.300 0.223 0.000 1.067 89 R CA -0.459 55.807 56.100 0.276 0.000 1.142 89 R CB 0.526 31.020 30.300 0.324 0.000 1.110 89 R HN 0.337 nan 8.270 nan 0.000 0.549 90 R N 1.130 121.596 120.500 -0.056 0.000 2.828 90 R HA 0.186 4.526 4.340 -0.001 0.000 0.264 90 R C 0.729 176.670 176.300 -0.598 0.000 1.022 90 R CA -0.883 55.083 56.100 -0.223 0.000 1.021 90 R CB 0.771 30.995 30.300 -0.127 0.000 1.163 90 R HN 0.355 nan 8.270 nan 0.000 0.494 91 L N 2.039 122.896 121.223 -0.609 0.000 1.990 91 L HA -0.210 4.129 4.340 -0.001 0.000 0.213 91 L C 1.951 178.703 176.870 -0.197 0.000 1.072 91 L CA 1.892 56.421 54.840 -0.518 0.000 0.755 91 L CB -0.408 41.624 42.059 -0.046 0.000 0.889 91 L HN 0.580 nan 8.230 nan 0.000 0.432 92 V N 0.128 119.882 119.914 -0.268 0.000 2.252 92 V HA -0.376 3.743 4.120 -0.001 0.000 0.249 92 V C 2.240 178.260 176.094 -0.124 0.000 1.056 92 V CA 2.462 64.582 62.300 -0.301 0.000 1.022 92 V CB -1.139 30.269 31.823 -0.691 0.000 0.641 92 V HN 0.578 nan 8.190 nan 0.000 0.445 93 N N -0.577 118.033 118.700 -0.149 0.000 2.120 93 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 93 N C 1.837 177.335 175.510 -0.021 0.000 1.024 93 N CA 1.476 54.484 53.050 -0.069 0.000 0.852 93 N CB -0.275 38.175 38.487 -0.063 0.000 1.003 93 N HN 0.482 nan 8.380 nan 0.000 0.424 94 F N 2.032 121.858 119.950 -0.206 0.000 2.069 94 F HA -0.134 4.392 4.527 -0.001 0.000 0.298 94 F C 1.934 177.691 175.800 -0.072 0.000 1.113 94 F CA 1.340 59.239 58.000 -0.167 0.000 1.214 94 F CB -0.362 38.445 39.000 -0.322 0.000 0.978 94 F HN -0.052 nan 8.300 nan 0.000 0.474 95 L N -0.708 120.551 121.223 0.061 0.000 2.046 95 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 95 L C 2.465 179.320 176.870 -0.025 0.000 1.077 95 L CA 1.490 56.349 54.840 0.030 0.000 0.747 95 L CB -0.647 41.525 42.059 0.189 0.000 0.896 95 L HN 0.264 nan 8.230 nan 0.000 0.432 96 M N -0.152 119.455 119.600 0.013 0.000 2.374 96 M HA -0.169 4.310 4.480 -0.001 0.000 0.264 96 M C 2.008 178.287 176.300 -0.036 0.000 1.067 96 M CA 1.529 56.842 55.300 0.023 0.000 1.103 96 M CB -0.137 32.504 32.600 0.067 0.000 1.402 96 M HN 0.317 nan 8.290 nan 0.000 0.444 97 M N -2.957 116.583 119.600 -0.101 0.000 2.502 97 M HA 0.080 4.560 4.480 -0.001 0.000 0.243 97 M C 1.210 177.412 176.300 -0.164 0.000 1.130 97 M CA 0.436 55.667 55.300 -0.115 0.000 1.055 97 M CB -0.141 32.392 32.600 -0.111 0.000 1.457 97 M HN 0.041 nan 8.290 nan 0.000 0.488 98 M N 1.584 121.053 119.600 -0.218 0.000 2.108 98 M HA -0.181 4.299 4.480 -0.001 0.000 0.261 98 M C 1.503 177.781 176.300 -0.038 0.000 1.066 98 M CA 1.982 57.173 55.300 -0.182 0.000 1.107 98 M CB -1.302 31.160 32.600 -0.230 0.000 1.356 98 M HN 0.475 nan 8.290 nan 0.000 0.406 99 D N 0.188 120.553 120.400 -0.058 0.000 2.092 99 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 99 D C 1.823 178.129 176.300 0.010 0.000 0.994 99 D CA 1.617 55.601 54.000 -0.027 0.000 0.828 99 D CB 0.090 40.874 40.800 -0.026 0.000 0.963 99 D HN 0.449 nan 8.370 nan 0.000 0.450 100 E N -0.370 119.823 120.200 -0.010 0.000 2.058 100 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 100 E C 2.381 178.974 176.600 -0.011 0.000 0.997 100 E CA 0.989 57.384 56.400 -0.008 0.000 0.801 100 E CB -0.052 29.640 29.700 -0.014 0.000 0.746 100 E HN 0.173 nan 8.360 nan 0.000 0.450 101 V N 1.111 121.002 119.914 -0.038 0.000 2.287 101 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 101 V C 1.978 177.988 176.094 -0.141 0.000 1.053 101 V CA 2.276 64.510 62.300 -0.110 0.000 1.027 101 V CB -0.629 31.018 31.823 -0.294 0.000 0.646 101 V HN 0.276 nan 8.190 nan 0.000 0.447 102 H N -0.628 118.348 119.070 -0.157 0.000 2.387 102 H HA -0.046 4.509 4.556 -0.001 0.000 0.299 102 H C 2.129 177.421 175.328 -0.060 0.000 1.090 102 H CA 1.494 57.475 56.048 -0.112 0.000 1.332 102 H CB -0.331 29.382 29.762 -0.082 0.000 1.386 102 H HN 0.276 nan 8.280 nan 0.000 0.516 103 L N 0.126 121.387 121.223 0.064 0.000 2.083 103 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 103 L C 2.149 179.021 176.870 0.003 0.000 1.083 103 L CA 1.372 56.230 54.840 0.030 0.000 0.752 103 L CB -0.358 41.713 42.059 0.020 0.000 0.899 103 L HN 0.390 nan 8.230 nan 0.000 0.433 104 Q N -0.365 119.426 119.800 -0.015 0.000 2.224 104 Q HA -0.138 4.201 4.340 -0.001 0.000 0.203 104 Q C 2.275 178.252 176.000 -0.038 0.000 0.970 104 Q CA 1.039 56.829 55.803 -0.021 0.000 0.865 104 Q CB 0.013 28.742 28.738 -0.016 0.000 0.922 104 Q HN 0.544 nan 8.270 nan 0.000 0.445 105 L N -0.008 121.172 121.223 -0.072 0.000 2.179 105 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 105 L C 1.208 178.047 176.870 -0.051 0.000 1.096 105 L CA 0.937 55.720 54.840 -0.095 0.000 0.779 105 L CB 0.089 42.027 42.059 -0.201 0.000 0.922 105 L HN 0.191 nan 8.230 nan 0.000 0.443 106 T N -3.832 110.708 114.554 -0.022 0.000 3.427 106 T HA 0.178 4.527 4.350 -0.001 0.000 0.306 106 T C 0.694 175.399 174.700 0.008 0.000 1.733 106 T CA -0.604 61.497 62.100 0.001 0.000 1.599 106 T CB 0.764 69.646 68.868 0.023 0.000 0.964 106 T HN -0.081 nan 8.240 nan 0.000 0.701 107 K N 1.853 122.254 120.400 0.001 0.000 2.313 107 K HA 0.131 4.450 4.320 -0.001 0.000 0.197 107 K C 2.050 178.653 176.600 0.005 0.000 1.061 107 K CA 0.431 56.721 56.287 0.004 0.000 0.980 107 K CB 0.057 32.557 32.500 0.000 0.000 0.888 107 K HN 0.591 nan 8.250 nan 0.000 0.502 108 M N 0.831 120.433 119.600 0.002 0.000 2.254 108 M HA 0.015 4.495 4.480 -0.001 0.000 0.265 108 M C 0.675 176.980 176.300 0.007 0.000 1.066 108 M CA 0.774 56.077 55.300 0.004 0.000 1.123 108 M CB -0.568 32.033 32.600 0.001 0.000 1.388 108 M HN -0.233 nan 8.290 nan 0.000 0.425 109 I N 2.844 123.419 120.570 0.009 0.000 2.813 109 I HA -0.053 4.116 4.170 -0.001 0.000 0.287 109 I C 1.502 177.627 176.117 0.014 0.000 1.196 109 I CA 0.411 61.719 61.300 0.013 0.000 1.421 109 I CB 0.096 38.107 38.000 0.018 0.000 1.365 109 I HN 0.427 nan 8.210 nan 0.000 0.591 110 K N 3.515 123.923 120.400 0.014 0.000 2.589 110 K HA 0.003 4.323 4.320 -0.001 0.000 0.192 110 K C 0.712 177.321 176.600 0.015 0.000 1.029 110 K CA 0.016 56.311 56.287 0.013 0.000 1.031 110 K CB -0.180 32.327 32.500 0.011 0.000 0.821 110 K HN 0.833 nan 8.250 nan 0.000 0.502 111 G N 0.337 109.148 108.800 0.018 0.000 2.396 111 G HA2 0.282 4.241 3.960 -0.001 0.000 0.292 111 G HA3 0.282 4.241 3.960 -0.001 0.000 0.292 111 G C 0.468 175.385 174.900 0.029 0.000 1.106 111 G CA -0.200 44.913 45.100 0.023 0.000 1.055 111 G HN 0.278 nan 8.290 nan 0.000 0.424 112 A N 2.643 125.482 122.820 0.032 0.000 2.308 112 A HA 0.459 4.779 4.320 -0.001 0.000 0.217 112 A C 1.245 178.858 177.584 0.048 0.000 1.216 112 A CA 0.596 52.653 52.037 0.033 0.000 0.864 112 A CB 0.450 19.466 19.000 0.027 0.000 0.902 112 A HN 0.669 nan 8.150 nan 0.000 0.499 113 T N 1.715 116.311 114.554 0.070 0.000 3.089 113 T HA 0.513 4.862 4.350 -0.001 0.000 0.340 113 T C -3.135 171.638 174.700 0.122 0.000 1.008 113 T CA -1.326 60.840 62.100 0.110 0.000 1.096 113 T CB 0.535 69.523 68.868 0.200 0.000 1.024 113 T HN 0.084 nan 8.240 nan 0.000 0.477 114 P HA 0.587 nan 4.420 nan 0.000 0.276 114 P C -0.516 176.841 177.300 0.094 0.000 1.244 114 P CA -0.613 62.533 63.100 0.077 0.000 0.801 114 P CB 0.519 32.253 31.700 0.057 0.000 1.006 115 A N 2.561 125.435 122.820 0.089 0.000 2.483 115 A HA 0.368 4.687 4.320 -0.001 0.000 0.238 115 A C 0.250 177.875 177.584 0.068 0.000 1.070 115 A CA 0.066 52.157 52.037 0.089 0.000 0.770 115 A CB -0.079 19.008 19.000 0.146 0.000 1.008 115 A HN 0.392 nan 8.150 nan 0.000 0.497 116 R N 0.821 121.344 120.500 0.037 0.000 2.807 116 R HA 0.590 4.929 4.340 -0.001 0.000 0.276 116 R C -1.033 175.265 176.300 -0.003 0.000 0.979 116 R CA -0.635 55.468 56.100 0.006 0.000 0.928 116 R CB 1.272 31.561 30.300 -0.018 0.000 1.191 116 R HN 0.661 nan 8.270 nan 0.000 0.471 117 L N 2.599 123.801 121.223 -0.036 0.000 3.193 117 L HA 0.368 4.707 4.340 -0.001 0.000 0.305 117 L C -0.018 176.842 176.870 -0.016 0.000 1.299 117 L CA -0.346 54.466 54.840 -0.047 0.000 0.904 117 L CB 0.568 42.544 42.059 -0.138 0.000 1.331 117 L HN 0.368 nan 8.230 nan 0.000 0.588 118 I N 1.680 122.241 120.570 -0.015 0.000 2.752 118 I HA 0.060 4.229 4.170 -0.001 0.000 0.289 118 I C 0.852 176.977 176.117 0.014 0.000 1.197 118 I CA 0.724 62.019 61.300 -0.008 0.000 1.432 118 I CB 0.390 38.378 38.000 -0.020 0.000 1.359 118 I HN 0.227 nan 8.210 nan 0.000 0.571 119 A N 8.045 130.874 122.820 0.016 0.000 2.374 119 A HA 0.811 5.130 4.320 -0.001 0.000 0.317 119 A C -0.335 177.245 177.584 -0.006 0.000 1.094 119 A CA -0.716 51.340 52.037 0.032 0.000 0.765 119 A CB 1.699 20.739 19.000 0.067 0.000 1.268 119 A HN 0.805 nan 8.150 nan 0.000 0.438 120 K N 1.218 121.598 120.400 -0.033 0.000 2.523 120 K HA 0.659 4.978 4.320 -0.001 0.000 0.257 120 K C -3.367 173.112 176.600 -0.202 0.000 0.932 120 K CA -1.880 54.340 56.287 -0.111 0.000 0.812 120 K CB 2.069 34.517 32.500 -0.088 0.000 1.326 120 K HN 0.276 nan 8.250 nan 0.000 0.433 121 P HA -0.029 nan 4.420 nan 0.000 0.271 121 P C 0.328 177.431 177.300 -0.329 0.000 1.216 121 P CA -0.571 62.121 63.100 -0.679 0.000 0.776 121 P CB 0.924 31.858 31.700 -1.277 0.000 0.881 122 V N -0.709 119.083 119.914 -0.204 0.000 3.398 122 V HA 0.762 4.882 4.120 -0.001 0.000 0.298 122 V C 0.204 176.261 176.094 -0.062 0.000 1.496 122 V CA 0.332 62.572 62.300 -0.100 0.000 1.044 122 V CB -0.268 31.528 31.823 -0.046 0.000 0.880 122 V HN 0.602 nan 8.190 nan 0.000 0.443 123 A N 0.084 122.865 122.820 -0.065 0.000 2.540 123 A HA 0.626 4.945 4.320 -0.001 0.000 0.291 123 A C 0.278 177.900 177.584 0.063 0.000 1.083 123 A CA -0.076 51.959 52.037 -0.003 0.000 0.650 123 A CB 0.815 19.843 19.000 0.047 0.000 1.292 123 A HN 0.003 nan 8.150 nan 0.000 0.435 124 K N 0.150 120.595 120.400 0.075 0.000 2.152 124 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 124 K C 0.187 176.922 176.600 0.225 0.000 1.048 124 K CA 1.949 58.315 56.287 0.132 0.000 0.933 124 K CB -0.038 32.503 32.500 0.070 0.000 0.721 124 K HN 0.721 nan 8.250 nan 0.000 0.447 125 D N -1.143 119.389 120.400 0.220 0.000 2.571 125 D HA 0.254 4.894 4.640 -0.001 0.000 0.239 125 D C -0.456 176.095 176.300 0.419 0.000 1.267 125 D CA -0.386 53.780 54.000 0.276 0.000 0.823 125 D CB 0.500 41.407 40.800 0.179 0.000 1.056 125 D HN 0.069 nan 8.370 nan 0.000 0.494 126 A N 0.544 123.614 122.820 0.417 0.000 2.574 126 A HA 0.681 5.000 4.320 -0.001 0.000 0.297 126 A C -0.955 176.795 177.584 0.276 0.000 1.062 126 A CA -1.034 51.191 52.037 0.313 0.000 0.686 126 A CB 1.275 20.343 19.000 0.114 0.000 1.285 126 A HN 0.337 nan 8.150 nan 0.000 0.403 127 I N -1.795 118.923 120.570 0.248 0.000 2.785 127 I HA 0.762 4.931 4.170 -0.001 0.000 0.302 127 I C -0.488 175.664 176.117 0.058 0.000 1.069 127 I CA -0.676 60.703 61.300 0.132 0.000 1.045 127 I CB 2.182 40.334 38.000 0.253 0.000 1.236 127 I HN 0.617 nan 8.210 nan 0.000 0.429 128 E N 4.239 124.452 120.200 0.022 0.000 2.191 128 E HA 0.523 4.872 4.350 -0.001 0.000 0.278 128 E C -1.199 175.436 176.600 0.058 0.000 0.972 128 E CA -0.781 55.637 56.400 0.031 0.000 0.804 128 E CB 2.378 32.083 29.700 0.009 0.000 1.110 128 E HN 0.560 nan 8.360 nan 0.000 0.394 129 M N 2.776 122.436 119.600 0.101 0.000 2.326 129 M HA 0.265 4.744 4.480 -0.001 0.000 0.306 129 M C -1.383 175.025 176.300 0.178 0.000 1.054 129 M CA -0.422 54.970 55.300 0.155 0.000 0.922 129 M CB 1.665 34.404 32.600 0.232 0.000 1.632 129 M HN 0.430 nan 8.290 nan 0.000 0.436 130 E N 3.483 123.739 120.200 0.094 0.000 2.218 130 E HA 0.224 4.574 4.350 -0.001 0.000 0.263 130 E C -2.178 174.378 176.600 -0.073 0.000 0.879 130 E CA -0.654 55.758 56.400 0.019 0.000 0.762 130 E CB 1.384 31.077 29.700 -0.012 0.000 1.166 130 E HN 0.646 nan 8.360 nan 0.000 0.415 131 Y N 5.051 125.092 120.300 -0.432 0.000 2.350 131 Y HA 0.454 5.003 4.550 -0.002 0.000 0.340 131 Y C -1.507 174.243 175.900 -0.250 0.000 1.006 131 Y CA -0.659 57.094 58.100 -0.578 0.000 1.166 131 Y CB 0.807 38.492 38.460 -1.291 0.000 1.168 131 Y HN 0.238 nan 8.280 nan 0.000 0.502 132 V N 6.056 125.715 119.914 -0.425 0.000 2.531 132 V HA 0.709 4.829 4.120 -0.001 0.000 0.301 132 V C -0.484 175.402 176.094 -0.346 0.000 1.034 132 V CA -0.474 61.609 62.300 -0.362 0.000 0.865 132 V CB 1.215 32.962 31.823 -0.127 0.000 0.995 132 V HN 0.841 nan 8.190 nan 0.000 0.424 133 S N 3.082 118.570 115.700 -0.353 0.000 2.655 133 S HA 0.479 4.948 4.470 -0.001 0.000 0.266 133 S C -0.021 174.408 174.600 -0.285 0.000 1.149 133 S CA -0.560 57.493 58.200 -0.245 0.000 0.818 133 S CB 2.024 65.047 63.200 -0.295 0.000 1.130 133 S HN 0.669 nan 8.310 nan 0.000 0.476 134 K N 0.281 120.485 120.400 -0.326 0.000 2.356 134 K HA 0.295 4.614 4.320 -0.001 0.000 0.195 134 K C 1.784 178.229 176.600 -0.259 0.000 1.037 134 K CA 0.091 56.150 56.287 -0.379 0.000 1.014 134 K CB 0.070 32.314 32.500 -0.427 0.000 0.815 134 K HN 0.332 nan 8.250 nan 0.000 0.507 135 R N 0.761 121.140 120.500 -0.201 0.000 2.240 135 R HA 0.063 4.402 4.340 -0.001 0.000 0.203 135 R C 0.237 176.387 176.300 -0.250 0.000 1.011 135 R CA 0.313 56.309 56.100 -0.172 0.000 1.007 135 R CB 0.066 30.315 30.300 -0.085 0.000 0.911 135 R HN -0.051 nan 8.270 nan 0.000 0.468 136 K N 0.418 120.624 120.400 -0.324 0.000 3.071 136 K HA -0.171 4.149 4.320 -0.001 0.000 0.265 136 K C -0.517 175.737 176.600 -0.576 0.000 1.060 136 K CA 0.468 56.363 56.287 -0.653 0.000 0.767 136 K CB -0.917 31.205 32.500 -0.630 0.000 1.241 136 K HN 0.171 nan 8.250 nan 0.000 0.486 137 M N 1.343 120.860 119.600 -0.138 0.000 3.709 137 M HA 0.051 4.530 4.480 -0.001 0.000 0.202 137 M C 0.560 176.898 176.300 0.063 0.000 1.360 137 M CA -0.022 55.151 55.300 -0.213 0.000 1.600 137 M CB -0.131 32.315 32.600 -0.256 0.000 1.061 137 M HN 0.229 nan 8.290 nan 0.000 0.575 138 Y N 0.373 120.746 120.300 0.121 0.000 2.097 138 Y HA -0.293 4.257 4.550 -0.001 0.000 0.282 138 Y C 2.153 178.162 175.900 0.181 0.000 1.152 138 Y CA 0.630 58.852 58.100 0.204 0.000 1.136 138 Y CB -0.025 38.523 38.460 0.148 0.000 0.975 138 Y HN 0.497 nan 8.280 nan 0.000 0.498 139 D N -0.821 119.756 120.400 0.293 0.000 2.144 139 D HA -0.189 4.450 4.640 -0.001 0.000 0.200 139 D C 1.781 178.241 176.300 0.266 0.000 0.978 139 D CA 1.122 55.273 54.000 0.251 0.000 0.833 139 D CB -0.443 40.512 40.800 0.258 0.000 0.961 139 D HN 0.339 nan 8.370 nan 0.000 0.470 140 Y N 1.290 121.647 120.300 0.095 0.000 2.128 140 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 140 Y C 2.140 178.111 175.900 0.118 0.000 1.154 140 Y CA 1.138 59.305 58.100 0.112 0.000 1.149 140 Y CB -0.789 37.614 38.460 -0.095 0.000 0.976 140 Y HN -0.114 nan 8.280 nan 0.000 0.505 141 F N 0.395 120.254 119.950 -0.151 0.000 2.065 141 F HA -0.287 4.239 4.527 -0.002 0.000 0.298 141 F C 2.049 177.781 175.800 -0.115 0.000 1.112 141 F CA 2.060 59.903 58.000 -0.262 0.000 1.212 141 F CB -0.940 37.872 39.000 -0.314 0.000 0.975 141 F HN 0.072 nan 8.300 nan 0.000 0.476 142 L N -0.070 121.045 121.223 -0.181 0.000 2.079 142 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 142 L C 2.808 179.582 176.870 -0.161 0.000 1.081 142 L CA 1.342 56.034 54.840 -0.246 0.000 0.752 142 L CB -1.704 40.327 42.059 -0.047 0.000 0.896 142 L HN 0.384 nan 8.230 nan 0.000 0.433 143 G N 0.234 109.001 108.800 -0.055 0.000 2.421 143 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 143 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 143 G C 1.638 176.511 174.900 -0.046 0.000 1.171 143 G CA 0.528 45.624 45.100 -0.006 0.000 0.775 143 G HN 0.226 nan 8.290 nan 0.000 0.543 144 L N 0.175 121.320 121.223 -0.131 0.000 2.083 144 L HA -0.032 4.308 4.340 -0.001 0.000 0.209 144 L C 2.831 179.695 176.870 -0.011 0.000 1.083 144 L CA 0.638 55.435 54.840 -0.071 0.000 0.752 144 L CB -0.300 41.669 42.059 -0.149 0.000 0.899 144 L HN 0.209 nan 8.230 nan 0.000 0.433 145 I N -0.394 120.090 120.570 -0.143 0.000 2.226 145 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 145 I C 2.408 178.521 176.117 -0.005 0.000 1.100 145 I CA 1.401 62.640 61.300 -0.101 0.000 1.374 145 I CB -0.303 37.530 38.000 -0.279 0.000 1.057 145 I HN 0.308 nan 8.210 nan 0.000 0.413 146 E N 0.731 120.915 120.200 -0.027 0.000 2.106 146 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 146 E C 2.307 178.944 176.600 0.062 0.000 0.984 146 E CA 1.156 57.564 56.400 0.014 0.000 0.806 146 E CB -0.324 29.377 29.700 0.001 0.000 0.750 146 E HN 0.590 nan 8.360 nan 0.000 0.458 147 G N 0.736 109.579 108.800 0.072 0.000 2.422 147 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.218 147 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.218 147 G C 1.690 176.691 174.900 0.169 0.000 1.140 147 G CA 0.714 45.875 45.100 0.101 0.000 0.775 147 G HN 0.135 nan 8.290 nan 0.000 0.545 148 S N 0.439 116.270 115.700 0.218 0.000 2.355 148 S HA -0.129 4.340 4.470 -0.001 0.000 0.222 148 S C 2.578 177.413 174.600 0.393 0.000 1.031 148 S CA 1.377 59.785 58.200 0.347 0.000 0.993 148 S CB -0.360 63.092 63.200 0.421 0.000 0.859 148 S HN 0.437 nan 8.310 nan 0.000 0.453 149 S N 1.483 117.337 115.700 0.257 0.000 2.359 149 S HA -0.199 4.270 4.470 -0.001 0.000 0.224 149 S C 1.956 176.668 174.600 0.186 0.000 1.035 149 S CA 1.768 60.096 58.200 0.214 0.000 1.018 149 S CB -0.368 62.902 63.200 0.117 0.000 0.876 149 S HN 0.517 nan 8.310 nan 0.000 0.448 150 K N -0.648 119.836 120.400 0.140 0.000 2.009 150 K HA -0.164 4.155 4.320 -0.001 0.000 0.210 150 K C 2.034 178.679 176.600 0.075 0.000 1.049 150 K CA 1.799 58.139 56.287 0.088 0.000 0.929 150 K CB -0.527 32.014 32.500 0.069 0.000 0.714 150 K HN 0.470 nan 8.250 nan 0.000 0.440 151 F N 0.627 120.545 119.950 -0.053 0.000 2.102 151 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 151 F C 1.546 177.187 175.800 -0.264 0.000 1.105 151 F CA 1.543 59.414 58.000 -0.215 0.000 1.239 151 F CB -0.221 38.558 39.000 -0.369 0.000 0.991 151 F HN -0.014 nan 8.300 nan 0.000 0.474 152 F N 0.759 120.761 119.950 0.087 0.000 2.811 152 F HA 0.103 4.629 4.527 -0.001 0.000 0.301 152 F C 0.933 176.706 175.800 -0.045 0.000 1.151 152 F CA 0.437 58.438 58.000 0.002 0.000 1.412 152 F CB -0.484 38.580 39.000 0.107 0.000 1.113 152 F HN -0.130 nan 8.300 nan 0.000 0.579 153 K N 0.854 121.301 120.400 0.078 0.000 3.096 153 K HA -0.240 4.079 4.320 -0.001 0.000 0.266 153 K C -0.806 175.846 176.600 0.086 0.000 1.043 153 K CA 0.619 56.929 56.287 0.038 0.000 0.758 153 K CB -2.045 30.439 32.500 -0.027 0.000 1.260 153 K HN 0.438 nan 8.250 nan 0.000 0.481 154 E N 1.158 121.443 120.200 0.141 0.000 2.185 154 E HA 0.171 4.520 4.350 -0.001 0.000 0.261 154 E C -0.681 175.996 176.600 0.129 0.000 0.879 154 E CA -0.639 55.845 56.400 0.139 0.000 0.756 154 E CB 1.403 31.210 29.700 0.178 0.000 1.152 154 E HN 0.143 nan 8.360 nan 0.000 0.416 155 E N 3.435 123.690 120.200 0.091 0.000 2.360 155 E HA 0.266 4.615 4.350 -0.001 0.000 0.269 155 E C 0.117 176.747 176.600 0.051 0.000 1.022 155 E CA 0.085 56.521 56.400 0.060 0.000 0.887 155 E CB 0.846 30.570 29.700 0.039 0.000 0.990 155 E HN 0.432 nan 8.360 nan 0.000 0.426 156 I N -1.653 118.917 120.570 -0.000 0.000 3.042 156 I HA 0.548 4.717 4.170 -0.001 0.000 0.310 156 I C -0.580 175.483 176.117 -0.091 0.000 1.117 156 I CA -1.041 60.204 61.300 -0.092 0.000 1.003 156 I CB 2.261 40.148 38.000 -0.188 0.000 1.228 156 I HN 0.304 nan 8.210 nan 0.000 0.443 157 S N 2.700 118.322 115.700 -0.131 0.000 2.454 157 S HA 0.730 5.199 4.470 -0.001 0.000 0.306 157 S C -0.905 173.620 174.600 -0.124 0.000 1.100 157 S CA -0.431 57.711 58.200 -0.096 0.000 1.087 157 S CB 1.454 64.613 63.200 -0.069 0.000 1.019 157 S HN 0.521 nan 8.310 nan 0.000 0.480 158 V N 4.965 124.824 119.914 -0.092 0.000 2.409 158 V HA 0.513 4.632 4.120 -0.001 0.000 0.291 158 V C -0.117 175.942 176.094 -0.059 0.000 1.020 158 V CA -0.661 61.584 62.300 -0.091 0.000 0.848 158 V CB 1.362 33.128 31.823 -0.095 0.000 0.990 158 V HN 0.956 nan 8.190 nan 0.000 0.430 159 E N 4.081 124.251 120.200 -0.049 0.000 2.155 159 E HA 0.347 4.697 4.350 -0.001 0.000 0.264 159 E C -0.472 176.118 176.600 -0.018 0.000 0.886 159 E CA -0.569 55.813 56.400 -0.030 0.000 0.752 159 E CB 1.443 31.127 29.700 -0.026 0.000 1.133 159 E HN 0.789 nan 8.360 nan 0.000 0.414 160 E N 3.713 123.905 120.200 -0.013 0.000 2.290 160 E HA 0.073 4.422 4.350 -0.001 0.000 0.277 160 E C -0.006 176.589 176.600 -0.009 0.000 1.035 160 E CA -0.236 56.161 56.400 -0.005 0.000 0.873 160 E CB 1.216 30.909 29.700 -0.011 0.000 1.029 160 E HN 0.478 nan 8.360 nan 0.000 0.419 161 V N 4.079 123.990 119.914 -0.004 0.000 2.581 161 V HA 0.122 4.242 4.120 -0.001 0.000 0.240 161 V C 0.277 176.359 176.094 -0.019 0.000 1.054 161 V CA 0.892 63.187 62.300 -0.009 0.000 1.076 161 V CB 0.056 31.878 31.823 -0.003 0.000 0.748 161 V HN 0.692 nan 8.190 nan 0.000 0.474 162 E N -0.742 119.442 120.200 -0.028 0.000 2.392 162 E HA 0.602 4.952 4.350 -0.001 0.000 0.279 162 E C -0.934 175.615 176.600 -0.084 0.000 0.964 162 E CA -0.673 55.700 56.400 -0.045 0.000 0.777 162 E CB 2.982 32.661 29.700 -0.033 0.000 1.249 162 E HN 0.136 nan 8.360 nan 0.000 0.449 163 R N 1.410 121.843 120.500 -0.113 0.000 2.522 163 R HA 0.673 5.012 4.340 -0.001 0.000 0.273 163 R C -1.379 174.850 176.300 -0.119 0.000 1.133 163 R CA -0.301 55.668 56.100 -0.217 0.000 0.969 163 R CB 1.674 31.755 30.300 -0.364 0.000 1.235 163 R HN 0.692 nan 8.270 nan 0.000 0.433 164 G N 2.071 110.841 108.800 -0.050 0.000 2.328 164 G HA2 0.148 4.107 3.960 -0.001 0.000 0.295 164 G HA3 0.148 4.107 3.960 -0.001 0.000 0.295 164 G C -1.985 172.965 174.900 0.083 0.000 1.413 164 G CA -0.723 44.398 45.100 0.036 0.000 0.817 164 G HN 0.506 nan 8.290 nan 0.000 0.546 165 E N -0.273 119.971 120.200 0.073 0.000 2.227 165 E HA 0.698 5.047 4.350 -0.001 0.000 0.268 165 E C -0.968 175.662 176.600 0.050 0.000 0.907 165 E CA -0.844 55.596 56.400 0.067 0.000 0.786 165 E CB 1.880 31.611 29.700 0.051 0.000 1.191 165 E HN 0.560 nan 8.360 nan 0.000 0.411 166 K N 3.009 123.449 120.400 0.067 0.000 2.580 166 K HA 0.123 4.442 4.320 -0.001 0.000 0.258 166 K C -1.550 175.124 176.600 0.122 0.000 0.936 166 K CA -0.365 55.961 56.287 0.065 0.000 0.852 166 K CB 0.914 33.437 32.500 0.038 0.000 1.329 166 K HN 0.591 nan 8.250 nan 0.000 0.430 167 D N 2.635 123.098 120.400 0.105 0.000 2.981 167 D HA -0.170 4.469 4.640 -0.001 0.000 0.223 167 D C 0.665 177.087 176.300 0.203 0.000 1.151 167 D CA 1.808 55.906 54.000 0.163 0.000 0.827 167 D CB -1.406 39.511 40.800 0.195 0.000 1.101 167 D HN 1.115 nan 8.370 nan 0.000 0.426 168 G N -0.897 107.940 108.800 0.060 0.000 2.220 168 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.269 168 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.269 168 G C 0.172 174.945 174.900 -0.212 0.000 0.977 168 G CA 0.417 45.465 45.100 -0.088 0.000 0.634 168 G HN 0.418 nan 8.290 nan 0.000 0.539 169 F N 2.490 122.402 119.950 -0.064 0.000 2.391 169 F HA 0.606 5.133 4.527 0.001 0.000 0.359 169 F C 0.909 176.656 175.800 -0.087 0.000 1.122 169 F CA -0.397 57.549 58.000 -0.090 0.000 1.120 169 F CB 1.696 40.645 39.000 -0.086 0.000 1.142 169 F HN 0.005 nan 8.300 nan 0.000 0.483 170 S N 4.215 119.912 115.700 -0.004 0.000 2.610 170 S HA 0.700 5.170 4.470 -0.001 0.000 0.273 170 S C -0.227 174.367 174.600 -0.010 0.000 1.274 170 S CA -0.821 57.393 58.200 0.023 0.000 1.023 170 S CB 1.330 64.495 63.200 -0.058 0.000 0.962 170 S HN 0.703 nan 8.310 nan 0.000 0.523 171 R N 1.427 121.963 120.500 0.060 0.000 2.626 171 R HA 0.700 5.039 4.340 -0.001 0.000 0.274 171 R C -2.102 174.175 176.300 -0.039 0.000 1.031 171 R CA -0.811 55.261 56.100 -0.047 0.000 0.898 171 R CB 0.950 31.221 30.300 -0.048 0.000 1.222 171 R HN 0.611 nan 8.270 nan 0.000 0.455 172 L N 2.962 124.148 121.223 -0.062 0.000 2.441 172 L HA 0.510 4.850 4.340 -0.001 0.000 0.270 172 L C -1.378 175.513 176.870 0.035 0.000 0.973 172 L CA -0.674 54.133 54.840 -0.056 0.000 0.842 172 L CB 1.888 43.964 42.059 0.028 0.000 1.239 172 L HN 0.819 nan 8.230 nan 0.000 0.406 173 K N 5.096 125.517 120.400 0.034 0.000 2.274 173 K HA 0.668 4.988 4.320 -0.001 0.000 0.262 173 K C -1.171 175.485 176.600 0.094 0.000 0.961 173 K CA -0.615 55.714 56.287 0.070 0.000 0.833 173 K CB 1.735 34.246 32.500 0.020 0.000 1.102 173 K HN 0.447 nan 8.250 nan 0.000 0.436 174 V N 0.893 120.893 119.914 0.143 0.000 2.815 174 V HA 0.634 4.753 4.120 -0.001 0.000 0.314 174 V C -0.763 175.356 176.094 0.042 0.000 1.064 174 V CA -1.196 61.152 62.300 0.080 0.000 0.952 174 V CB 1.666 33.530 31.823 0.068 0.000 1.020 174 V HN 0.861 nan 8.190 nan 0.000 0.439 175 R N 2.414 122.916 120.500 0.004 0.000 2.295 175 R HA 0.722 5.061 4.340 -0.001 0.000 0.324 175 R C -1.324 174.938 176.300 -0.062 0.000 0.968 175 R CA -0.657 55.434 56.100 -0.015 0.000 0.837 175 R CB 1.214 31.505 30.300 -0.015 0.000 1.133 175 R HN 0.883 nan 8.270 nan 0.000 0.450 176 I N 4.419 124.929 120.570 -0.100 0.000 2.362 176 I HA 0.303 4.473 4.170 -0.001 0.000 0.289 176 I C -0.133 175.754 176.117 -0.383 0.000 0.994 176 I CA -0.594 60.556 61.300 -0.250 0.000 1.158 176 I CB 1.725 39.556 38.000 -0.283 0.000 1.315 176 I HN 0.385 nan 8.210 nan 0.000 0.451 177 K N 6.887 127.059 120.400 -0.380 0.000 2.244 177 K HA 0.547 4.867 4.320 -0.001 0.000 0.260 177 K C -1.356 175.004 176.600 -0.399 0.000 0.951 177 K CA -0.483 55.633 56.287 -0.285 0.000 0.826 177 K CB 1.257 33.698 32.500 -0.098 0.000 1.108 177 K HN 0.289 nan 8.250 nan 0.000 0.433 178 F N 2.201 122.172 119.950 0.035 0.000 2.408 178 F HA 0.335 4.862 4.527 -0.001 0.000 0.325 178 F C 1.641 177.449 175.800 0.012 0.000 1.082 178 F CA -0.603 57.408 58.000 0.018 0.000 1.032 178 F CB 1.010 40.011 39.000 0.003 0.000 1.259 178 F HN 0.472 nan 8.300 nan 0.000 0.503 179 K N 0.393 120.909 120.400 0.194 0.000 2.365 179 K HA -0.029 4.290 4.320 -0.001 0.000 0.199 179 K C -0.115 176.537 176.600 0.086 0.000 1.045 179 K CA 0.743 57.092 56.287 0.103 0.000 0.962 179 K CB -0.298 32.248 32.500 0.076 0.000 0.759 179 K HN 0.712 nan 8.250 nan 0.000 0.469 180 N N -0.249 118.510 118.700 0.097 0.000 2.853 180 N HA 0.271 5.010 4.740 -0.001 0.000 0.258 180 N C -3.180 172.350 175.510 0.033 0.000 1.444 180 N CA -1.685 51.396 53.050 0.051 0.000 0.837 180 N CB 1.481 39.980 38.487 0.020 0.000 1.489 180 N HN -0.315 nan 8.380 nan 0.000 0.529 181 P HA 0.023 nan 4.420 nan 0.000 0.267 181 P C 0.775 178.009 177.300 -0.110 0.000 1.209 181 P CA -0.126 62.966 63.100 -0.013 0.000 0.763 181 P CB 1.026 32.725 31.700 -0.002 0.000 0.816 182 V N -0.086 119.706 119.914 -0.204 0.000 3.548 182 V HA 0.397 4.517 4.120 -0.001 0.000 0.279 182 V C 0.171 175.865 176.094 -0.668 0.000 1.446 182 V CA 0.141 62.135 62.300 -0.510 0.000 1.023 182 V CB -0.722 30.619 31.823 -0.803 0.000 0.820 182 V HN 0.143 nan 8.190 nan 0.000 0.438 183 F N 1.521 121.411 119.950 -0.100 0.000 2.579 183 F HA 0.866 5.392 4.527 -0.001 0.000 0.324 183 F C -0.049 175.680 175.800 -0.117 0.000 1.058 183 F CA -0.683 57.250 58.000 -0.113 0.000 0.944 183 F CB 2.080 41.003 39.000 -0.128 0.000 1.245 183 F HN 0.189 nan 8.300 nan 0.000 0.477 184 E N -0.820 119.426 120.200 0.077 0.000 2.407 184 E HA 0.324 4.673 4.350 -0.001 0.000 0.279 184 E C -2.013 174.563 176.600 -0.040 0.000 1.012 184 E CA -1.084 55.305 56.400 -0.019 0.000 0.800 184 E CB 0.673 30.390 29.700 0.029 0.000 1.276 184 E HN 0.402 nan 8.360 nan 0.000 0.452 185 Y N 1.128 121.461 120.300 0.054 0.000 2.717 185 Y HA 0.224 4.773 4.550 -0.001 0.000 0.330 185 Y C 0.502 176.420 175.900 0.031 0.000 1.217 185 Y CA 0.608 58.729 58.100 0.035 0.000 1.506 185 Y CB 0.618 39.091 38.460 0.023 0.000 1.268 185 Y HN 0.127 nan 8.280 nan 0.000 0.561 186 K N 3.243 123.756 120.400 0.188 0.000 2.469 186 K HA 0.211 4.530 4.320 -0.001 0.000 0.254 186 K C -0.875 175.782 176.600 0.094 0.000 0.939 186 K CA -1.248 55.105 56.287 0.110 0.000 0.812 186 K CB 2.212 34.756 32.500 0.074 0.000 1.301 186 K HN 0.574 nan 8.250 nan 0.000 0.433 187 K N 3.259 123.697 120.400 0.064 0.000 2.561 187 K HA -0.116 4.204 4.320 -0.001 0.000 0.280 187 K C 0.461 177.086 176.600 0.041 0.000 0.975 187 K CA 0.798 57.112 56.287 0.046 0.000 1.024 187 K CB 0.172 32.691 32.500 0.031 0.000 0.883 187 K HN 0.882 nan 8.250 nan 0.000 0.496 188 N N 0.000 118.720 118.700 0.033 0.000 1.763 188 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 188 N CA 0.000 53.066 53.050 0.027 0.000 0.885 188 N CB 0.000 38.498 38.487 0.018 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667