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 3nvr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGTLVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VHLQLTKMIK GATPPRLIAK PVAKDAIEME YVSKRKMYDY FLGLIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN 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 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.362 55.300 0.104 0.000 0.988 1 M CB 0.000 32.693 32.600 0.154 0.000 1.302 2 K N 0.816 121.241 120.400 0.041 0.000 2.447 2 K HA 0.238 4.560 4.320 0.003 0.000 0.281 2 K C 1.237 177.856 176.600 0.032 0.000 1.031 2 K CA 1.066 57.377 56.287 0.040 0.000 1.019 2 K CB 0.734 33.257 32.500 0.039 0.000 0.918 2 K HN 0.808 nan 8.250 nan 0.000 0.476 3 G N 2.591 111.430 108.800 0.065 0.000 2.529 3 G HA2 -0.387 3.575 3.960 0.003 0.000 0.219 3 G HA3 -0.387 3.575 3.960 0.003 0.000 0.219 3 G C 1.317 176.276 174.900 0.097 0.000 1.177 3 G CA 1.660 46.809 45.100 0.082 0.000 0.773 3 G HN 0.839 nan 8.290 nan 0.000 0.573 4 T N -0.157 114.477 114.554 0.133 0.000 2.759 4 T HA -0.122 4.230 4.350 0.003 0.000 0.269 4 T C 2.304 177.110 174.700 0.175 0.000 1.042 4 T CA 1.370 63.614 62.100 0.239 0.000 1.140 4 T CB -0.316 68.750 68.868 0.329 0.000 0.864 4 T HN 0.128 nan 8.240 nan 0.000 0.455 5 L N 1.496 122.723 121.223 0.006 0.000 2.042 5 L HA 0.015 4.357 4.340 0.003 0.000 0.210 5 L C 2.622 179.111 176.870 -0.634 0.000 1.076 5 L CA 1.376 56.048 54.840 -0.280 0.000 0.749 5 L CB -0.829 40.989 42.059 -0.402 0.000 0.893 5 L HN 0.188 nan 8.230 nan 0.000 0.432 6 V N 0.193 119.867 119.914 -0.400 0.000 2.392 6 V HA -0.236 3.886 4.120 0.003 0.000 0.249 6 V C 2.659 178.804 176.094 0.085 0.000 1.059 6 V CA 1.683 63.917 62.300 -0.109 0.000 1.051 6 V CB -1.776 30.161 31.823 0.189 0.000 0.658 6 V HN 0.650 nan 8.190 nan 0.000 0.455 7 G N 0.637 109.507 108.800 0.117 0.000 2.476 7 G HA2 -0.371 3.591 3.960 0.003 0.000 0.218 7 G HA3 -0.371 3.591 3.960 0.003 0.000 0.218 7 G C 1.815 176.725 174.900 0.018 0.000 1.164 7 G CA 2.052 47.297 45.100 0.242 0.000 0.768 7 G HN 0.588 nan 8.290 nan 0.000 0.560 8 T N -2.434 111.926 114.554 -0.323 0.000 2.746 8 T HA -0.179 4.173 4.350 0.003 0.000 0.267 8 T C 2.038 176.632 174.700 -0.175 0.000 1.039 8 T CA 1.483 63.200 62.100 -0.639 0.000 1.142 8 T CB -0.387 68.050 68.868 -0.719 0.000 0.866 8 T HN 0.356 nan 8.240 nan 0.000 0.444 9 W N 1.598 122.860 121.300 -0.062 0.000 2.355 9 W HA 0.197 4.860 4.660 0.006 0.000 0.309 9 W C 2.366 178.877 176.519 -0.013 0.000 1.206 9 W CA -0.589 56.769 57.345 0.022 0.000 1.284 9 W CB -1.272 28.305 29.460 0.195 0.000 1.145 9 W HN 0.314 nan 8.180 nan 0.000 0.502 10 I N 0.422 121.146 120.570 0.256 0.000 2.163 10 I HA -0.367 3.805 4.170 0.003 0.000 0.243 10 I C 2.481 178.658 176.117 0.099 0.000 1.085 10 I CA 1.920 63.318 61.300 0.163 0.000 1.347 10 I CB -0.742 37.386 38.000 0.214 0.000 1.044 10 I HN -0.123 nan 8.210 nan 0.000 0.408 11 K N 1.186 121.641 120.400 0.091 0.000 2.009 11 K HA -0.173 4.149 4.320 0.003 0.000 0.210 11 K C 2.014 178.612 176.600 -0.003 0.000 1.049 11 K CA 2.330 58.655 56.287 0.063 0.000 0.929 11 K CB -0.710 31.828 32.500 0.062 0.000 0.714 11 K HN 0.141 nan 8.250 nan 0.000 0.440 12 T N 1.386 115.920 114.554 -0.034 0.000 2.720 12 T HA -0.113 4.239 4.350 0.003 0.000 0.268 12 T C 1.716 176.360 174.700 -0.094 0.000 1.037 12 T CA 1.660 63.725 62.100 -0.058 0.000 1.144 12 T CB -0.250 68.612 68.868 -0.009 0.000 0.864 12 T HN 0.145 nan 8.240 nan 0.000 0.444 13 L N 0.219 121.407 121.223 -0.059 0.000 2.046 13 L HA -0.107 4.235 4.340 0.003 0.000 0.208 13 L C 2.890 179.719 176.870 -0.069 0.000 1.077 13 L CA 1.412 56.204 54.840 -0.079 0.000 0.747 13 L CB -0.444 41.551 42.059 -0.107 0.000 0.896 13 L HN 0.176 nan 8.230 nan 0.000 0.432 14 R N -0.098 120.381 120.500 -0.035 0.000 2.073 14 R HA -0.166 4.176 4.340 0.003 0.000 0.234 14 R C 1.938 178.198 176.300 -0.067 0.000 1.134 14 R CA 1.636 57.723 56.100 -0.022 0.000 0.952 14 R CB -0.441 29.867 30.300 0.014 0.000 0.850 14 R HN 0.348 nan 8.270 nan 0.000 0.433 15 D N 0.579 120.928 120.400 -0.086 0.000 2.182 15 D HA -0.148 4.494 4.640 0.003 0.000 0.201 15 D C 1.904 178.086 176.300 -0.196 0.000 0.986 15 D CA 1.123 55.058 54.000 -0.108 0.000 0.847 15 D CB -0.010 40.737 40.800 -0.089 0.000 0.942 15 D HN 0.223 nan 8.370 nan 0.000 0.467 16 L N -1.415 119.594 121.223 -0.357 0.000 2.168 16 L HA -0.050 4.291 4.340 0.003 0.000 0.203 16 L C 1.517 177.967 176.870 -0.698 0.000 1.078 16 L CA 0.804 55.228 54.840 -0.693 0.000 0.780 16 L CB -0.007 41.311 42.059 -1.235 0.000 0.939 16 L HN 0.060 nan 8.230 nan 0.000 0.451 17 Y N -1.106 119.146 120.300 -0.079 0.000 2.432 17 Y HA 0.464 5.011 4.550 -0.005 0.000 0.252 17 Y C 0.963 176.823 175.900 -0.067 0.000 1.097 17 Y CA -0.042 58.008 58.100 -0.084 0.000 1.250 17 Y CB 0.952 39.338 38.460 -0.123 0.000 1.245 17 Y HN 0.091 nan 8.280 nan 0.000 0.522 18 G N 1.052 109.876 108.800 0.039 0.000 2.675 18 G HA2 -0.255 3.707 3.960 0.003 0.000 0.686 18 G HA3 -0.255 3.707 3.960 0.003 0.000 0.686 18 G C -0.321 174.592 174.900 0.021 0.000 1.215 18 G CA -0.253 44.859 45.100 0.021 0.000 0.777 18 G HN 0.360 nan 8.290 nan 0.000 0.638 19 N N -0.216 118.492 118.700 0.014 0.000 2.205 19 N HA -0.102 4.640 4.740 0.003 0.000 0.186 19 N C 1.774 177.291 175.510 0.012 0.000 1.015 19 N CA 1.554 54.614 53.050 0.017 0.000 0.862 19 N CB -0.031 38.467 38.487 0.019 0.000 0.986 19 N HN 0.671 nan 8.380 nan 0.000 0.429 20 D N 0.228 120.633 120.400 0.007 0.000 2.084 20 D HA -0.088 4.554 4.640 0.003 0.000 0.196 20 D C 1.837 178.130 176.300 -0.012 0.000 0.985 20 D CA 0.750 54.750 54.000 -0.000 0.000 0.826 20 D CB -0.031 40.768 40.800 -0.002 0.000 0.978 20 D HN -0.068 nan 8.370 nan 0.000 0.456 21 V N -0.108 119.796 119.914 -0.017 0.000 2.287 21 V HA -0.237 3.885 4.120 0.003 0.000 0.248 21 V C 2.544 178.602 176.094 -0.060 0.000 1.053 21 V CA 1.412 63.684 62.300 -0.047 0.000 1.027 21 V CB -0.389 31.401 31.823 -0.054 0.000 0.646 21 V HN 0.180 nan 8.190 nan 0.000 0.447 22 V N -0.063 119.831 119.914 -0.034 0.000 2.270 22 V HA -0.252 3.870 4.120 0.003 0.000 0.245 22 V C 2.308 178.392 176.094 -0.017 0.000 1.043 22 V CA 2.222 64.499 62.300 -0.038 0.000 1.014 22 V CB -0.759 31.061 31.823 -0.006 0.000 0.645 22 V HN 0.533 nan 8.190 nan 0.000 0.447 23 D N -0.097 120.306 120.400 0.006 0.000 2.133 23 D HA -0.183 4.459 4.640 0.003 0.000 0.192 23 D C 2.271 178.576 176.300 0.008 0.000 1.001 23 D CA 1.446 55.460 54.000 0.022 0.000 0.844 23 D CB -0.207 40.607 40.800 0.023 0.000 0.944 23 D HN 0.455 nan 8.370 nan 0.000 0.447 24 E N 0.256 120.447 120.200 -0.015 0.000 2.107 24 E HA -0.037 4.315 4.350 0.003 0.000 0.191 24 E C 2.268 178.837 176.600 -0.050 0.000 0.982 24 E CA 0.397 56.782 56.400 -0.026 0.000 0.809 24 E CB -0.251 29.429 29.700 -0.033 0.000 0.756 24 E HN 0.142 nan 8.360 nan 0.000 0.459 25 S N 1.257 116.909 115.700 -0.079 0.000 2.368 25 S HA -0.127 4.345 4.470 0.003 0.000 0.225 25 S C 1.942 176.457 174.600 -0.141 0.000 1.030 25 S CA 0.735 58.861 58.200 -0.122 0.000 0.999 25 S CB -0.143 62.956 63.200 -0.168 0.000 0.844 25 S HN 0.083 nan 8.310 nan 0.000 0.459 26 L N 1.762 122.924 121.223 -0.102 0.000 2.046 26 L HA -0.027 4.314 4.340 0.003 0.000 0.208 26 L C 2.177 179.025 176.870 -0.036 0.000 1.077 26 L CA 1.658 56.441 54.840 -0.096 0.000 0.747 26 L CB -0.866 41.254 42.059 0.102 0.000 0.896 26 L HN 0.238 nan 8.230 nan 0.000 0.432 27 K N -0.634 119.774 120.400 0.013 0.000 2.097 27 K HA -0.108 4.214 4.320 0.003 0.000 0.205 27 K C 2.098 178.699 176.600 0.002 0.000 1.050 27 K CA 1.424 57.735 56.287 0.041 0.000 0.938 27 K CB -0.214 32.308 32.500 0.036 0.000 0.718 27 K HN 0.446 nan 8.250 nan 0.000 0.442 28 S N 0.788 116.462 115.700 -0.044 0.000 2.469 28 S HA -0.083 4.389 4.470 0.003 0.000 0.238 28 S C 1.652 176.213 174.600 -0.064 0.000 0.998 28 S CA 1.061 59.230 58.200 -0.051 0.000 0.957 28 S CB -0.434 62.725 63.200 -0.068 0.000 0.764 28 S HN 0.189 nan 8.310 nan 0.000 0.514 29 V N -2.970 116.874 119.914 -0.117 0.000 3.121 29 V HA 0.761 4.883 4.120 0.003 0.000 0.344 29 V C 1.110 177.216 176.094 0.020 0.000 1.390 29 V CA -0.173 62.047 62.300 -0.134 0.000 1.177 29 V CB -0.786 30.821 31.823 -0.359 0.000 1.163 29 V HN 0.680 nan 8.190 nan 0.000 0.484 30 G N -0.689 108.171 108.800 0.100 0.000 2.160 30 G HA2 -0.262 3.700 3.960 0.003 0.000 0.251 30 G HA3 -0.262 3.700 3.960 0.003 0.000 0.251 30 G C -0.357 174.778 174.900 0.391 0.000 1.008 30 G CA 0.368 45.592 45.100 0.207 0.000 0.724 30 G HN 0.594 nan 8.290 nan 0.000 0.514 31 W N 0.190 121.509 121.300 0.032 0.000 2.436 31 W HA 0.695 5.358 4.660 0.005 0.000 0.347 31 W C 0.495 177.032 176.519 0.029 0.000 1.136 31 W CA -1.585 55.781 57.345 0.035 0.000 1.286 31 W CB 0.564 30.050 29.460 0.045 0.000 1.253 31 W HN -0.059 nan 8.180 nan 0.000 0.617 32 E N 3.112 123.447 120.200 0.225 0.000 2.259 32 E HA 0.090 4.442 4.350 0.003 0.000 0.281 32 E C -1.259 175.441 176.600 0.167 0.000 1.037 32 E CA -1.695 54.789 56.400 0.140 0.000 0.854 32 E CB 0.953 30.693 29.700 0.066 0.000 1.051 32 E HN 0.063 nan 8.360 nan 0.000 0.409 33 P HA -0.184 nan 4.420 nan 0.000 0.219 33 P C 0.437 177.807 177.300 0.117 0.000 1.144 33 P CA 1.282 64.454 63.100 0.121 0.000 0.806 33 P CB 0.360 32.106 31.700 0.077 0.000 0.771 34 D N -2.091 118.366 120.400 0.095 0.000 2.440 34 D HA -0.001 4.641 4.640 0.003 0.000 0.216 34 D C 0.690 177.031 176.300 0.069 0.000 1.150 34 D CA -0.585 53.461 54.000 0.077 0.000 0.832 34 D CB -0.629 40.202 40.800 0.051 0.000 0.992 34 D HN 0.034 nan 8.370 nan 0.000 0.502 35 R N 0.738 121.284 120.500 0.077 0.000 2.583 35 R HA 0.135 4.477 4.340 0.003 0.000 0.274 35 R C -0.876 175.439 176.300 0.025 0.000 0.998 35 R CA 0.107 56.214 56.100 0.011 0.000 1.081 35 R CB 0.560 30.817 30.300 -0.072 0.000 0.940 35 R HN -0.112 nan 8.270 nan 0.000 0.413 36 V N 7.163 127.071 119.914 -0.010 0.000 2.417 36 V HA 0.311 4.433 4.120 0.003 0.000 0.291 36 V C 0.259 176.343 176.094 -0.017 0.000 1.024 36 V CA -0.647 61.660 62.300 0.011 0.000 0.861 36 V CB 1.648 33.470 31.823 -0.002 0.000 0.985 36 V HN 0.646 nan 8.190 nan 0.000 0.436 37 I N 4.763 125.350 120.570 0.029 0.000 2.304 37 I HA 0.289 4.461 4.170 0.003 0.000 0.291 37 I C 0.967 177.105 176.117 0.034 0.000 1.018 37 I CA -0.124 61.185 61.300 0.016 0.000 1.260 37 I CB 1.606 39.647 38.000 0.068 0.000 1.390 37 I HN 0.749 nan 8.210 nan 0.000 0.475 38 T N 3.116 117.672 114.554 0.003 0.000 2.868 38 T HA 0.234 4.586 4.350 0.003 0.000 0.292 38 T C -1.875 172.844 174.700 0.033 0.000 1.028 38 T CA -1.599 60.504 62.100 0.005 0.000 1.059 38 T CB 1.013 69.874 68.868 -0.012 0.000 0.991 38 T HN 0.320 nan 8.240 nan 0.000 0.531 39 P HA 0.128 nan 4.420 nan 0.000 0.234 39 P C 1.010 178.338 177.300 0.046 0.000 1.167 39 P CA 0.516 63.650 63.100 0.056 0.000 0.763 39 P CB -0.103 31.621 31.700 0.040 0.000 0.835 40 L N -1.518 119.722 121.223 0.027 0.000 2.354 40 L HA 0.096 4.438 4.340 0.003 0.000 0.212 40 L C 1.082 177.966 176.870 0.024 0.000 1.091 40 L CA 0.402 55.255 54.840 0.022 0.000 0.828 40 L CB -0.343 41.721 42.059 0.008 0.000 0.973 40 L HN -0.060 nan 8.230 nan 0.000 0.461 41 E N 0.494 120.708 120.200 0.023 0.000 2.343 41 E HA 0.139 4.491 4.350 0.003 0.000 0.269 41 E C -0.897 175.728 176.600 0.042 0.000 1.047 41 E CA -0.314 56.098 56.400 0.020 0.000 0.874 41 E CB 0.936 30.635 29.700 -0.001 0.000 1.033 41 E HN -0.001 nan 8.360 nan 0.000 0.409 42 D N 1.695 122.123 120.400 0.046 0.000 2.248 42 D HA 0.342 4.984 4.640 0.003 0.000 0.246 42 D C -0.569 175.785 176.300 0.091 0.000 1.027 42 D CA -0.453 53.587 54.000 0.067 0.000 0.853 42 D CB 1.338 42.175 40.800 0.061 0.000 1.243 42 D HN 0.156 nan 8.370 nan 0.000 0.462 43 I N 1.326 121.974 120.570 0.129 0.000 2.404 43 I HA 0.127 4.299 4.170 0.003 0.000 0.293 43 I C 0.468 176.699 176.117 0.189 0.000 0.992 43 I CA -0.699 60.722 61.300 0.201 0.000 1.149 43 I CB 1.316 39.495 38.000 0.299 0.000 1.315 43 I HN 0.232 nan 8.210 nan 0.000 0.446 44 D N 5.056 125.571 120.400 0.191 0.000 2.434 44 D HA -0.060 4.582 4.640 0.003 0.000 0.252 44 D C 0.736 177.131 176.300 0.158 0.000 1.185 44 D CA 0.176 54.267 54.000 0.152 0.000 0.886 44 D CB 1.162 42.046 40.800 0.140 0.000 1.148 44 D HN 0.361 nan 8.370 nan 0.000 0.483 45 D N 2.825 123.301 120.400 0.127 0.000 2.172 45 D HA -0.231 4.411 4.640 0.003 0.000 0.196 45 D C 1.363 177.723 176.300 0.100 0.000 0.999 45 D CA 1.173 55.243 54.000 0.118 0.000 0.856 45 D CB -0.001 40.843 40.800 0.073 0.000 0.934 45 D HN 0.604 nan 8.370 nan 0.000 0.453 46 D N 0.387 120.836 120.400 0.082 0.000 2.144 46 D HA -0.137 4.505 4.640 0.003 0.000 0.199 46 D C 1.755 178.096 176.300 0.067 0.000 0.984 46 D CA 0.992 55.030 54.000 0.064 0.000 0.834 46 D CB 0.028 40.859 40.800 0.052 0.000 0.955 46 D HN 0.212 nan 8.370 nan 0.000 0.465 47 E N -0.543 119.712 120.200 0.090 0.000 2.110 47 E HA -0.135 4.217 4.350 0.003 0.000 0.193 47 E C 2.242 178.858 176.600 0.027 0.000 0.988 47 E CA 0.770 57.201 56.400 0.051 0.000 0.804 47 E CB 0.150 29.937 29.700 0.145 0.000 0.745 47 E HN 0.213 nan 8.360 nan 0.000 0.458 48 V N 1.169 121.163 119.914 0.133 0.000 2.307 48 V HA -0.262 3.860 4.120 0.003 0.000 0.245 48 V C 2.476 178.686 176.094 0.193 0.000 1.045 48 V CA 1.955 64.387 62.300 0.219 0.000 1.024 48 V CB -0.520 31.488 31.823 0.310 0.000 0.651 48 V HN 0.235 nan 8.190 nan 0.000 0.449 49 R N 0.070 120.643 120.500 0.123 0.000 2.105 49 R HA -0.188 4.154 4.340 0.003 0.000 0.239 49 R C 2.486 178.844 176.300 0.097 0.000 1.135 49 R CA 1.742 57.906 56.100 0.107 0.000 0.967 49 R CB -0.173 30.163 30.300 0.060 0.000 0.861 49 R HN 0.450 nan 8.270 nan 0.000 0.442 50 R N 0.129 120.658 120.500 0.048 0.000 2.062 50 R HA -0.031 4.311 4.340 0.003 0.000 0.229 50 R C 2.472 178.755 176.300 -0.028 0.000 1.128 50 R CA 1.538 57.638 56.100 -0.000 0.000 0.960 50 R CB -0.424 29.856 30.300 -0.032 0.000 0.855 50 R HN 0.263 nan 8.270 nan 0.000 0.432 51 I N 0.405 120.943 120.570 -0.053 0.000 2.087 51 I HA -0.341 3.831 4.170 0.003 0.000 0.240 51 I C 2.063 178.125 176.117 -0.091 0.000 1.054 51 I CA 1.695 62.929 61.300 -0.111 0.000 1.311 51 I CB -0.329 37.599 38.000 -0.120 0.000 1.024 51 I HN 0.055 nan 8.210 nan 0.000 0.402 52 F N 0.709 120.547 119.950 -0.186 0.000 2.269 52 F HA -0.182 4.347 4.527 0.003 0.000 0.301 52 F C 2.477 178.151 175.800 -0.210 0.000 1.082 52 F CA 1.236 59.074 58.000 -0.271 0.000 1.360 52 F CB -0.676 38.109 39.000 -0.357 0.000 1.041 52 F HN 0.031 nan 8.300 nan 0.000 0.512 53 A N -0.558 122.279 122.820 0.029 0.000 1.969 53 A HA -0.132 4.190 4.320 0.003 0.000 0.218 53 A C 2.333 179.870 177.584 -0.078 0.000 1.169 53 A CA 1.209 53.235 52.037 -0.017 0.000 0.635 53 A CB -0.303 18.697 19.000 -0.000 0.000 0.810 53 A HN 0.072 nan 8.150 nan 0.000 0.445 54 K N -0.251 120.086 120.400 -0.105 0.000 2.103 54 K HA 0.016 4.338 4.320 0.003 0.000 0.204 54 K C 1.982 178.475 176.600 -0.178 0.000 1.052 54 K CA 1.117 57.328 56.287 -0.126 0.000 0.945 54 K CB -0.715 31.711 32.500 -0.123 0.000 0.722 54 K HN 0.335 nan 8.250 nan 0.000 0.443 55 V N 1.235 120.995 119.914 -0.255 0.000 2.332 55 V HA -0.236 3.885 4.120 0.003 0.000 0.248 55 V C 2.572 178.457 176.094 -0.349 0.000 1.055 55 V CA 2.061 64.147 62.300 -0.358 0.000 1.038 55 V CB -0.532 30.963 31.823 -0.547 0.000 0.651 55 V HN 0.349 nan 8.190 nan 0.000 0.450 56 S N -0.592 114.944 115.700 -0.273 0.000 2.348 56 S HA -0.288 4.184 4.470 0.003 0.000 0.221 56 S C 2.141 176.645 174.600 -0.161 0.000 1.033 56 S CA 2.137 60.212 58.200 -0.209 0.000 1.010 56 S CB -0.328 62.797 63.200 -0.124 0.000 0.891 56 S HN 0.755 nan 8.310 nan 0.000 0.442 57 E N 0.326 120.450 120.200 -0.127 0.000 2.058 57 E HA -0.212 4.140 4.350 0.003 0.000 0.194 57 E C 2.074 178.611 176.600 -0.106 0.000 0.997 57 E CA 1.243 57.585 56.400 -0.097 0.000 0.801 57 E CB -0.165 29.489 29.700 -0.078 0.000 0.746 57 E HN 0.498 nan 8.360 nan 0.000 0.450 58 K N -0.389 119.933 120.400 -0.131 0.000 2.057 58 K HA -0.082 4.240 4.320 0.003 0.000 0.206 58 K C 2.308 178.830 176.600 -0.130 0.000 1.050 58 K CA 1.742 57.957 56.287 -0.120 0.000 0.935 58 K CB -0.092 32.333 32.500 -0.125 0.000 0.715 58 K HN 0.293 nan 8.250 nan 0.000 0.439 59 T N -3.011 111.427 114.554 -0.192 0.000 3.081 59 T HA 0.122 4.474 4.350 0.003 0.000 0.255 59 T C 1.462 176.079 174.700 -0.138 0.000 1.113 59 T CA 0.592 62.575 62.100 -0.195 0.000 1.082 59 T CB 0.270 68.916 68.868 -0.369 0.000 0.939 59 T HN 0.348 nan 8.240 nan 0.000 0.506 60 G N 1.575 110.301 108.800 -0.124 0.000 2.168 60 G HA2 -0.273 3.688 3.960 0.003 0.000 0.263 60 G HA3 -0.273 3.688 3.960 0.003 0.000 0.263 60 G C 0.014 174.863 174.900 -0.085 0.000 0.977 60 G CA 0.332 45.380 45.100 -0.086 0.000 0.659 60 G HN 0.645 nan 8.290 nan 0.000 0.533 61 K N 0.814 121.138 120.400 -0.126 0.000 2.205 61 K HA 0.196 4.518 4.320 0.003 0.000 0.279 61 K C 0.559 177.107 176.600 -0.087 0.000 1.027 61 K CA -0.692 55.533 56.287 -0.104 0.000 0.932 61 K CB 0.687 33.100 32.500 -0.145 0.000 1.032 61 K HN 0.274 nan 8.250 nan 0.000 0.466 62 N N 1.906 120.583 118.700 -0.039 0.000 2.407 62 N HA -0.104 4.638 4.740 0.003 0.000 0.250 62 N C 0.929 176.435 175.510 -0.007 0.000 1.236 62 N CA 0.142 53.185 53.050 -0.013 0.000 0.879 62 N CB 1.068 39.564 38.487 0.015 0.000 1.088 62 N HN 0.289 nan 8.380 nan 0.000 0.450 63 V N 3.936 123.860 119.914 0.016 0.000 2.626 63 V HA -0.179 3.943 4.120 0.003 0.000 0.252 63 V C 1.729 177.913 176.094 0.150 0.000 1.067 63 V CA 1.496 63.821 62.300 0.042 0.000 1.081 63 V CB -0.504 31.372 31.823 0.088 0.000 0.686 63 V HN 0.645 nan 8.190 nan 0.000 0.468 64 N N 0.051 118.854 118.700 0.171 0.000 2.244 64 N HA -0.167 4.575 4.740 0.003 0.000 0.183 64 N C 1.795 177.424 175.510 0.197 0.000 1.016 64 N CA 1.547 54.734 53.050 0.228 0.000 0.866 64 N CB -0.192 38.390 38.487 0.159 0.000 0.980 64 N HN 0.675 nan 8.380 nan 0.000 0.430 65 E N 0.556 120.828 120.200 0.119 0.000 2.072 65 E HA -0.088 4.264 4.350 0.003 0.000 0.191 65 E C 1.751 178.416 176.600 0.107 0.000 0.985 65 E CA 0.614 57.073 56.400 0.099 0.000 0.801 65 E CB 0.124 29.858 29.700 0.056 0.000 0.750 65 E HN 0.119 nan 8.360 nan 0.000 0.452 66 I N 0.030 120.630 120.570 0.050 0.000 2.127 66 I HA -0.279 3.893 4.170 0.003 0.000 0.241 66 I C 2.055 178.205 176.117 0.055 0.000 1.075 66 I CA 1.392 62.692 61.300 -0.000 0.000 1.334 66 I CB -1.444 36.436 38.000 -0.200 0.000 1.040 66 I HN 0.379 nan 8.210 nan 0.000 0.405 67 W N 0.977 122.356 121.300 0.132 0.000 2.318 67 W HA -0.291 4.372 4.660 0.005 0.000 0.313 67 W C 2.978 179.579 176.519 0.137 0.000 1.221 67 W CA 1.361 58.750 57.345 0.073 0.000 1.266 67 W CB -0.501 28.932 29.460 -0.045 0.000 1.150 67 W HN 0.068 nan 8.180 nan 0.000 0.496 68 R N 0.994 121.696 120.500 0.337 0.000 2.094 68 R HA -0.194 4.148 4.340 0.003 0.000 0.239 68 R C 1.816 178.227 176.300 0.186 0.000 1.137 68 R CA 2.276 58.513 56.100 0.227 0.000 0.943 68 R CB -0.838 29.555 30.300 0.155 0.000 0.850 68 R HN 0.239 nan 8.270 nan 0.000 0.433 69 E N -0.843 119.453 120.200 0.159 0.000 2.077 69 E HA -0.152 4.200 4.350 0.003 0.000 0.193 69 E C 1.956 178.619 176.600 0.105 0.000 0.989 69 E CA 1.540 58.006 56.400 0.110 0.000 0.800 69 E CB -0.085 29.682 29.700 0.111 0.000 0.746 69 E HN 0.123 nan 8.360 nan 0.000 0.452 70 V N 0.986 120.991 119.914 0.151 0.000 2.343 70 V HA -0.221 3.901 4.120 0.003 0.000 0.247 70 V C 2.359 178.632 176.094 0.298 0.000 1.051 70 V CA 2.014 64.411 62.300 0.161 0.000 1.036 70 V CB -1.052 30.829 31.823 0.097 0.000 0.654 70 V HN 0.425 nan 8.190 nan 0.000 0.451 71 G N -0.143 108.908 108.800 0.418 0.000 2.446 71 G HA2 -0.281 3.681 3.960 0.003 0.000 0.217 71 G HA3 -0.281 3.681 3.960 0.003 0.000 0.217 71 G C 1.724 176.695 174.900 0.118 0.000 1.168 71 G CA 0.973 46.231 45.100 0.262 0.000 0.771 71 G HN 0.441 nan 8.290 nan 0.000 0.551 72 R N -0.384 120.175 120.500 0.099 0.000 2.083 72 R HA -0.109 4.233 4.340 0.003 0.000 0.237 72 R C 2.651 178.982 176.300 0.050 0.000 1.137 72 R CA 1.718 57.856 56.100 0.063 0.000 0.951 72 R CB -0.275 30.055 30.300 0.050 0.000 0.851 72 R HN 0.427 nan 8.270 nan 0.000 0.434 73 Q N 0.328 120.151 119.800 0.037 0.000 2.331 73 Q HA -0.051 4.291 4.340 0.003 0.000 0.203 73 Q C 1.399 177.380 176.000 -0.032 0.000 0.944 73 Q CA 1.140 56.938 55.803 -0.007 0.000 0.892 73 Q CB 0.023 28.733 28.738 -0.048 0.000 0.983 73 Q HN 0.123 nan 8.270 nan 0.000 0.482 74 N N -0.292 118.410 118.700 0.003 0.000 2.309 74 N HA -0.066 4.675 4.740 0.003 0.000 0.182 74 N C 1.147 176.524 175.510 -0.221 0.000 1.018 74 N CA 0.753 53.722 53.050 -0.136 0.000 0.876 74 N CB -0.015 38.474 38.487 0.003 0.000 0.972 74 N HN 0.259 nan 8.380 nan 0.000 0.434 75 I N 0.859 121.435 120.570 0.011 0.000 2.163 75 I HA -0.269 3.903 4.170 0.003 0.000 0.243 75 I C 2.188 178.190 176.117 -0.191 0.000 1.085 75 I CA 1.189 62.550 61.300 0.103 0.000 1.347 75 I CB -1.108 36.944 38.000 0.087 0.000 1.044 75 I HN 0.219 nan 8.210 nan 0.000 0.408 76 K N 0.949 121.234 120.400 -0.190 0.000 2.032 76 K HA -0.174 4.148 4.320 0.003 0.000 0.209 76 K C 2.061 178.545 176.600 -0.193 0.000 1.048 76 K CA 2.226 58.395 56.287 -0.198 0.000 0.927 76 K CB -0.366 32.109 32.500 -0.041 0.000 0.712 76 K HN 0.254 nan 8.250 nan 0.000 0.441 77 T N 0.444 114.882 114.554 -0.194 0.000 2.652 77 T HA -0.145 4.207 4.350 0.003 0.000 0.267 77 T C 1.621 176.218 174.700 -0.172 0.000 1.039 77 T CA 1.849 63.788 62.100 -0.268 0.000 1.153 77 T CB -0.570 68.028 68.868 -0.449 0.000 0.863 77 T HN 0.225 nan 8.240 nan 0.000 0.428 78 F N 1.897 121.823 119.950 -0.041 0.000 2.115 78 F HA -0.228 4.302 4.527 0.005 0.000 0.300 78 F C 2.999 178.919 175.800 0.200 0.000 1.092 78 F CA 1.130 59.273 58.000 0.240 0.000 1.245 78 F CB -0.468 38.773 39.000 0.402 0.000 0.995 78 F HN 0.253 nan 8.300 nan 0.000 0.481 79 S N -0.362 115.143 115.700 -0.324 0.000 2.442 79 S HA -0.189 4.283 4.470 0.003 0.000 0.236 79 S C 1.480 175.973 174.600 -0.178 0.000 1.007 79 S CA 1.435 59.038 58.200 -0.995 0.000 0.965 79 S CB -0.435 61.853 63.200 -1.521 0.000 0.773 79 S HN 0.529 nan 8.310 nan 0.000 0.504 80 E N -0.541 119.699 120.200 0.067 0.000 2.140 80 E HA 0.037 4.389 4.350 0.003 0.000 0.191 80 E C 1.456 178.295 176.600 0.398 0.000 0.973 80 E CA 0.663 57.198 56.400 0.225 0.000 0.829 80 E CB -0.090 29.773 29.700 0.272 0.000 0.781 80 E HN 0.639 nan 8.360 nan 0.000 0.466 81 W N -0.226 121.160 121.300 0.143 0.000 2.494 81 W HA 0.123 4.786 4.660 0.005 0.000 0.286 81 W C 0.497 176.939 176.519 -0.127 0.000 1.218 81 W CA 0.123 57.486 57.345 0.029 0.000 1.313 81 W CB -0.081 29.453 29.460 0.122 0.000 1.105 81 W HN -0.101 nan 8.180 nan 0.000 0.561 82 F N 0.339 120.561 119.950 0.454 0.000 2.471 82 F HA 0.314 4.842 4.527 0.003 0.000 0.318 82 F C -1.661 174.368 175.800 0.381 0.000 1.308 82 F CA -2.492 55.714 58.000 0.342 0.000 1.162 82 F CB 0.344 39.612 39.000 0.446 0.000 1.383 82 F HN -0.284 nan 8.300 nan 0.000 0.552 83 P HA -0.239 nan 4.420 nan 0.000 0.216 83 P C 1.933 179.458 177.300 0.375 0.000 1.153 83 P CA 1.997 65.299 63.100 0.337 0.000 0.858 83 P CB 0.093 31.898 31.700 0.174 0.000 0.789 84 S N -2.019 113.797 115.700 0.194 0.000 2.419 84 S HA -0.231 4.241 4.470 0.003 0.000 0.235 84 S C 1.932 176.634 174.600 0.170 0.000 1.019 84 S CA 1.096 59.357 58.200 0.101 0.000 0.982 84 S CB -1.854 61.313 63.200 -0.056 0.000 0.789 84 S HN 0.257 nan 8.310 nan 0.000 0.490 85 Y N -0.156 120.321 120.300 0.296 0.000 2.516 85 Y HA 0.154 4.705 4.550 0.003 0.000 0.291 85 Y C 1.474 177.427 175.900 0.088 0.000 1.131 85 Y CA 0.430 58.594 58.100 0.107 0.000 1.281 85 Y CB -0.078 38.339 38.460 -0.071 0.000 1.013 85 Y HN 0.312 nan 8.280 nan 0.000 0.554 86 F N -0.978 119.255 119.950 0.472 0.000 2.653 86 F HA 0.311 4.839 4.527 0.003 0.000 0.288 86 F C 1.572 177.597 175.800 0.374 0.000 1.121 86 F CA -0.282 57.989 58.000 0.452 0.000 1.384 86 F CB -0.369 38.790 39.000 0.265 0.000 1.115 86 F HN -0.250 nan 8.300 nan 0.000 0.599 87 A N 0.894 123.983 122.820 0.449 0.000 2.587 87 A HA 0.322 4.643 4.320 0.003 0.000 0.235 87 A C 1.463 179.199 177.584 0.254 0.000 1.044 87 A CA 0.513 52.729 52.037 0.299 0.000 0.754 87 A CB -0.937 18.190 19.000 0.213 0.000 0.968 87 A HN 0.873 nan 8.150 nan 0.000 0.509 88 G N 1.519 110.445 108.800 0.209 0.000 2.396 88 G HA2 -0.193 3.769 3.960 0.003 0.000 0.288 88 G HA3 -0.193 3.769 3.960 0.003 0.000 0.288 88 G C 0.155 175.160 174.900 0.175 0.000 0.926 88 G CA 1.253 46.452 45.100 0.164 0.000 1.211 88 G HN 1.209 nan 8.290 nan 0.000 0.496 89 R N -0.891 119.751 120.500 0.236 0.000 2.680 89 R HA 0.651 4.993 4.340 0.003 0.000 0.269 89 R C 0.033 176.451 176.300 0.198 0.000 1.026 89 R CA -1.015 55.211 56.100 0.210 0.000 0.889 89 R CB 1.379 31.843 30.300 0.275 0.000 1.241 89 R HN 0.314 nan 8.270 nan 0.000 0.463 90 R N 1.701 122.210 120.500 0.016 0.000 2.902 90 R HA 0.306 4.648 4.340 0.003 0.000 0.258 90 R C 0.680 176.728 176.300 -0.419 0.000 1.071 90 R CA -0.884 55.152 56.100 -0.107 0.000 1.024 90 R CB 0.865 31.134 30.300 -0.051 0.000 1.184 90 R HN 0.416 nan 8.270 nan 0.000 0.492 91 L N 1.691 122.630 121.223 -0.472 0.000 1.990 91 L HA -0.211 4.131 4.340 0.003 0.000 0.213 91 L C 1.865 178.634 176.870 -0.168 0.000 1.072 91 L CA 1.971 56.522 54.840 -0.481 0.000 0.755 91 L CB -0.501 41.558 42.059 0.001 0.000 0.889 91 L HN 0.568 nan 8.230 nan 0.000 0.432 92 V N -0.338 119.480 119.914 -0.160 0.000 2.332 92 V HA -0.327 3.795 4.120 0.003 0.000 0.248 92 V C 2.323 178.367 176.094 -0.082 0.000 1.055 92 V CA 2.088 64.314 62.300 -0.123 0.000 1.038 92 V CB -1.135 30.478 31.823 -0.350 0.000 0.651 92 V HN 0.548 nan 8.190 nan 0.000 0.450 93 N N -0.349 118.287 118.700 -0.106 0.000 2.018 93 N HA -0.231 4.511 4.740 0.003 0.000 0.196 93 N C 1.710 177.191 175.510 -0.049 0.000 1.043 93 N CA 1.911 54.922 53.050 -0.064 0.000 0.856 93 N CB -0.288 38.175 38.487 -0.041 0.000 1.042 93 N HN 0.438 nan 8.380 nan 0.000 0.423 94 F N 1.284 121.089 119.950 -0.242 0.000 2.065 94 F HA -0.175 4.354 4.527 0.003 0.000 0.298 94 F C 1.849 177.549 175.800 -0.167 0.000 1.112 94 F CA 1.446 59.301 58.000 -0.241 0.000 1.212 94 F CB -0.448 38.296 39.000 -0.426 0.000 0.975 94 F HN 0.056 nan 8.300 nan 0.000 0.476 95 L N -0.515 120.688 121.223 -0.034 0.000 2.046 95 L HA -0.269 4.073 4.340 0.003 0.000 0.208 95 L C 2.497 179.293 176.870 -0.123 0.000 1.077 95 L CA 1.636 56.434 54.840 -0.069 0.000 0.747 95 L CB -0.604 41.502 42.059 0.079 0.000 0.896 95 L HN 0.268 nan 8.230 nan 0.000 0.432 96 M N -0.625 118.921 119.600 -0.089 0.000 2.492 96 M HA -0.108 4.374 4.480 0.003 0.000 0.262 96 M C 2.075 178.306 176.300 -0.114 0.000 1.090 96 M CA 1.108 56.362 55.300 -0.077 0.000 1.110 96 M CB -0.035 32.537 32.600 -0.046 0.000 1.407 96 M HN 0.356 nan 8.290 nan 0.000 0.470 97 M N -2.133 117.364 119.600 -0.172 0.000 2.556 97 M HA 0.082 4.564 4.480 0.003 0.000 0.245 97 M C 1.566 177.721 176.300 -0.242 0.000 1.128 97 M CA 0.637 55.827 55.300 -0.184 0.000 1.069 97 M CB -0.150 32.342 32.600 -0.180 0.000 1.469 97 M HN 0.072 nan 8.290 nan 0.000 0.494 98 M N 1.463 120.893 119.600 -0.283 0.000 2.159 98 M HA -0.149 4.332 4.480 0.003 0.000 0.263 98 M C 1.519 177.761 176.300 -0.096 0.000 1.063 98 M CA 1.861 57.005 55.300 -0.261 0.000 1.110 98 M CB -1.160 31.269 32.600 -0.285 0.000 1.374 98 M HN 0.471 nan 8.290 nan 0.000 0.411 99 D N 0.037 120.365 120.400 -0.120 0.000 2.097 99 D HA -0.207 4.434 4.640 0.003 0.000 0.195 99 D C 1.904 178.172 176.300 -0.053 0.000 0.989 99 D CA 1.517 55.459 54.000 -0.097 0.000 0.827 99 D CB 0.135 40.879 40.800 -0.094 0.000 0.966 99 D HN 0.277 nan 8.370 nan 0.000 0.456 100 E N -0.388 119.769 120.200 -0.071 0.000 2.047 100 E HA -0.106 4.246 4.350 0.003 0.000 0.191 100 E C 2.131 178.690 176.600 -0.067 0.000 0.987 100 E CA 0.893 57.258 56.400 -0.059 0.000 0.799 100 E CB -0.370 29.294 29.700 -0.060 0.000 0.752 100 E HN 0.158 nan 8.360 nan 0.000 0.449 101 V N 0.618 120.453 119.914 -0.131 0.000 2.282 101 V HA -0.321 3.801 4.120 0.003 0.000 0.249 101 V C 2.032 177.997 176.094 -0.216 0.000 1.057 101 V CA 2.471 64.623 62.300 -0.246 0.000 1.032 101 V CB -0.710 30.774 31.823 -0.564 0.000 0.645 101 V HN 0.410 nan 8.190 nan 0.000 0.447 102 H N -0.655 118.284 119.070 -0.219 0.000 2.389 102 H HA -0.039 4.518 4.556 0.003 0.000 0.299 102 H C 2.118 177.395 175.328 -0.086 0.000 1.081 102 H CA 1.542 57.501 56.048 -0.149 0.000 1.345 102 H CB -0.356 29.335 29.762 -0.118 0.000 1.393 102 H HN 0.294 nan 8.280 nan 0.000 0.520 103 L N 0.112 121.357 121.223 0.036 0.000 2.012 103 L HA -0.262 4.079 4.340 0.003 0.000 0.210 103 L C 2.344 179.213 176.870 -0.001 0.000 1.073 103 L CA 1.546 56.391 54.840 0.008 0.000 0.748 103 L CB -0.490 41.563 42.059 -0.009 0.000 0.891 103 L HN 0.350 nan 8.230 nan 0.000 0.431 104 Q N -0.187 119.605 119.800 -0.013 0.000 2.124 104 Q HA -0.178 4.164 4.340 0.003 0.000 0.202 104 Q C 2.269 178.275 176.000 0.011 0.000 0.977 104 Q CA 1.257 57.062 55.803 0.003 0.000 0.850 104 Q CB -0.131 28.616 28.738 0.015 0.000 0.901 104 Q HN 0.520 nan 8.270 nan 0.000 0.429 105 L N 0.063 121.273 121.223 -0.021 0.000 2.478 105 L HA -0.053 4.289 4.340 0.003 0.000 0.223 105 L C 1.832 178.708 176.870 0.011 0.000 1.140 105 L CA 1.122 55.957 54.840 -0.009 0.000 0.842 105 L CB -0.076 41.919 42.059 -0.108 0.000 0.953 105 L HN 0.356 nan 8.230 nan 0.000 0.452 106 T N -6.555 108.006 114.554 0.011 0.000 3.003 106 T HA 0.059 4.411 4.350 0.003 0.000 0.261 106 T C 1.708 176.423 174.700 0.025 0.000 1.003 106 T CA -0.426 61.689 62.100 0.025 0.000 0.917 106 T CB 0.199 69.086 68.868 0.031 0.000 1.084 106 T HN -0.165 nan 8.240 nan 0.000 0.522 107 K N 2.438 122.850 120.400 0.021 0.000 2.218 107 K HA -0.022 4.299 4.320 0.003 0.000 0.205 107 K C 2.015 178.628 176.600 0.021 0.000 1.046 107 K CA 1.164 57.462 56.287 0.018 0.000 0.933 107 K CB -0.334 32.176 32.500 0.016 0.000 0.728 107 K HN 0.598 nan 8.250 nan 0.000 0.454 108 M N -0.546 119.069 119.600 0.026 0.000 2.628 108 M HA 0.159 4.641 4.480 0.003 0.000 0.232 108 M C 0.101 176.416 176.300 0.026 0.000 1.128 108 M CA 0.497 55.812 55.300 0.025 0.000 1.040 108 M CB -0.538 32.080 32.600 0.029 0.000 1.608 108 M HN -0.178 nan 8.290 nan 0.000 0.507 109 I N 1.288 121.874 120.570 0.027 0.000 2.460 109 I HA 0.208 4.380 4.170 0.003 0.000 0.298 109 I C 1.273 177.405 176.117 0.025 0.000 0.989 109 I CA -0.469 60.848 61.300 0.028 0.000 1.173 109 I CB 1.991 40.011 38.000 0.034 0.000 1.338 109 I HN 0.135 nan 8.210 nan 0.000 0.456 110 K N 3.819 124.234 120.400 0.024 0.000 1.965 110 K HA -0.040 4.281 4.320 0.003 0.000 0.218 110 K C 0.797 177.410 176.600 0.021 0.000 1.048 110 K CA 1.301 57.600 56.287 0.021 0.000 0.960 110 K CB -0.170 32.342 32.500 0.020 0.000 0.732 110 K HN 0.820 nan 8.250 nan 0.000 0.444 111 G N -0.787 108.027 108.800 0.024 0.000 2.335 111 G HA2 0.575 4.537 3.960 0.003 0.000 0.316 111 G HA3 0.575 4.537 3.960 0.003 0.000 0.316 111 G C -1.432 173.485 174.900 0.028 0.000 1.129 111 G CA -0.380 44.734 45.100 0.024 0.000 0.899 111 G HN 0.421 nan 8.290 nan 0.000 0.448 112 A N 2.343 125.180 122.820 0.027 0.000 2.431 112 A HA 0.616 4.938 4.320 0.003 0.000 0.318 112 A C 0.186 177.789 177.584 0.032 0.000 1.330 112 A CA -0.534 51.521 52.037 0.029 0.000 0.804 112 A CB 0.993 20.007 19.000 0.023 0.000 1.135 112 A HN 0.740 nan 8.150 nan 0.000 0.483 113 T N 5.124 119.702 114.554 0.040 0.000 3.029 113 T HA 0.559 4.911 4.350 0.003 0.000 0.346 113 T C -2.468 172.261 174.700 0.049 0.000 1.211 113 T CA -1.441 60.685 62.100 0.043 0.000 1.009 113 T CB -0.054 68.845 68.868 0.052 0.000 1.084 113 T HN 0.508 nan 8.240 nan 0.000 0.536 114 P HA 0.528 nan 4.420 nan 0.000 0.287 114 P C -2.843 174.465 177.300 0.013 0.000 1.270 114 P CA -2.076 61.064 63.100 0.067 0.000 0.844 114 P CB 0.757 32.502 31.700 0.075 0.000 1.068 115 P HA 0.135 nan 4.420 nan 0.000 0.269 115 P C -0.288 176.915 177.300 -0.162 0.000 1.209 115 P CA 0.036 63.080 63.100 -0.094 0.000 0.776 115 P CB 0.568 32.285 31.700 0.030 0.000 0.876 116 R N 2.540 122.891 120.500 -0.248 0.000 2.349 116 R HA 0.439 4.781 4.340 0.003 0.000 0.299 116 R C 0.194 176.366 176.300 -0.213 0.000 1.027 116 R CA -0.600 55.364 56.100 -0.227 0.000 0.958 116 R CB 0.407 30.552 30.300 -0.257 0.000 1.047 116 R HN 0.537 nan 8.270 nan 0.000 0.468 117 L N 3.366 124.494 121.223 -0.158 0.000 3.186 117 L HA 0.325 4.667 4.340 0.003 0.000 0.317 117 L C -0.094 176.744 176.870 -0.054 0.000 1.296 117 L CA -0.440 54.351 54.840 -0.082 0.000 0.870 117 L CB 0.487 42.489 42.059 -0.095 0.000 1.302 117 L HN 0.363 nan 8.230 nan 0.000 0.590 118 I N 1.688 122.213 120.570 -0.074 0.000 2.821 118 I HA 0.043 4.215 4.170 0.003 0.000 0.294 118 I C 0.996 177.102 176.117 -0.018 0.000 1.210 118 I CA 0.783 62.050 61.300 -0.055 0.000 1.430 118 I CB -0.079 37.883 38.000 -0.065 0.000 1.356 118 I HN 0.250 nan 8.210 nan 0.000 0.563 119 A N 8.141 130.953 122.820 -0.013 0.000 2.330 119 A HA 0.886 5.208 4.320 0.003 0.000 0.329 119 A C -0.157 177.429 177.584 0.003 0.000 1.135 119 A CA -0.683 51.360 52.037 0.011 0.000 0.817 119 A CB 1.530 20.542 19.000 0.019 0.000 1.269 119 A HN 0.807 nan 8.150 nan 0.000 0.469 120 K N 0.277 120.686 120.400 0.016 0.000 2.557 120 K HA 0.529 4.851 4.320 0.003 0.000 0.257 120 K C -3.376 173.239 176.600 0.025 0.000 0.933 120 K CA -1.782 54.512 56.287 0.011 0.000 0.820 120 K CB 1.630 34.130 32.500 0.001 0.000 1.330 120 K HN 0.255 nan 8.250 nan 0.000 0.432 121 P HA -0.033 nan 4.420 nan 0.000 0.267 121 P C 0.472 177.788 177.300 0.027 0.000 1.205 121 P CA -0.569 62.550 63.100 0.032 0.000 0.765 121 P CB 0.857 32.566 31.700 0.015 0.000 0.828 122 V N 0.279 120.215 119.914 0.037 0.000 3.477 122 V HA 0.755 4.877 4.120 0.003 0.000 0.297 122 V C 0.362 176.472 176.094 0.028 0.000 1.433 122 V CA 0.306 62.622 62.300 0.027 0.000 1.052 122 V CB -0.567 31.271 31.823 0.025 0.000 0.895 122 V HN 0.612 nan 8.190 nan 0.000 0.438 123 A N 0.746 123.588 122.820 0.036 0.000 2.490 123 A HA 0.489 4.810 4.320 0.003 0.000 0.292 123 A C 0.639 178.247 177.584 0.040 0.000 1.047 123 A CA -0.142 51.915 52.037 0.034 0.000 0.632 123 A CB 0.408 19.429 19.000 0.035 0.000 1.323 123 A HN 0.195 nan 8.150 nan 0.000 0.448 124 K N -0.029 120.390 120.400 0.032 0.000 2.032 124 K HA -0.238 4.084 4.320 0.003 0.000 0.218 124 K C 0.290 176.916 176.600 0.044 0.000 1.054 124 K CA 2.389 58.692 56.287 0.027 0.000 0.941 124 K CB -0.376 32.139 32.500 0.024 0.000 0.720 124 K HN 0.681 nan 8.250 nan 0.000 0.449 125 D N -0.022 120.428 120.400 0.083 0.000 2.670 125 D HA 0.394 5.036 4.640 0.003 0.000 0.255 125 D C -0.699 175.769 176.300 0.280 0.000 1.286 125 D CA -0.543 53.552 54.000 0.158 0.000 0.830 125 D CB 0.714 41.599 40.800 0.142 0.000 1.065 125 D HN 0.380 nan 8.370 nan 0.000 0.486 126 A N 0.616 123.570 122.820 0.223 0.000 2.520 126 A HA 0.676 4.998 4.320 0.003 0.000 0.298 126 A C -0.751 176.941 177.584 0.179 0.000 1.051 126 A CA -1.039 51.121 52.037 0.204 0.000 0.690 126 A CB 1.259 20.313 19.000 0.090 0.000 1.281 126 A HN 0.371 nan 8.150 nan 0.000 0.402 127 I N -1.562 119.122 120.570 0.190 0.000 2.740 127 I HA 0.769 4.941 4.170 0.003 0.000 0.303 127 I C -0.388 175.773 176.117 0.073 0.000 1.044 127 I CA -0.619 60.758 61.300 0.129 0.000 1.064 127 I CB 2.090 40.188 38.000 0.164 0.000 1.249 127 I HN 0.606 nan 8.210 nan 0.000 0.433 128 E N 4.486 124.720 120.200 0.055 0.000 2.204 128 E HA 0.548 4.900 4.350 0.003 0.000 0.276 128 E C -1.234 175.400 176.600 0.057 0.000 0.974 128 E CA -0.860 55.567 56.400 0.046 0.000 0.815 128 E CB 2.332 32.050 29.700 0.030 0.000 1.119 128 E HN 0.586 nan 8.360 nan 0.000 0.393 129 M N 2.588 122.239 119.600 0.084 0.000 2.327 129 M HA 0.259 4.741 4.480 0.003 0.000 0.298 129 M C -1.534 174.850 176.300 0.140 0.000 1.065 129 M CA -0.420 54.954 55.300 0.124 0.000 0.916 129 M CB 1.896 34.607 32.600 0.185 0.000 1.630 129 M HN 0.414 nan 8.290 nan 0.000 0.442 130 E N 3.383 123.622 120.200 0.064 0.000 2.185 130 E HA 0.218 4.570 4.350 0.003 0.000 0.261 130 E C -2.053 174.481 176.600 -0.111 0.000 0.879 130 E CA -0.622 55.769 56.400 -0.015 0.000 0.756 130 E CB 1.350 31.019 29.700 -0.051 0.000 1.152 130 E HN 0.653 nan 8.360 nan 0.000 0.416 131 Y N 4.707 124.732 120.300 -0.459 0.000 2.359 131 Y HA 0.406 4.959 4.550 0.005 0.000 0.334 131 Y C -1.341 174.359 175.900 -0.333 0.000 1.058 131 Y CA -0.180 57.534 58.100 -0.643 0.000 1.244 131 Y CB 0.731 38.360 38.460 -1.384 0.000 1.187 131 Y HN 0.221 nan 8.280 nan 0.000 0.510 132 V N 5.949 125.371 119.914 -0.819 0.000 2.569 132 V HA 0.616 4.738 4.120 0.003 0.000 0.301 132 V C -0.772 174.856 176.094 -0.777 0.000 1.044 132 V CA -0.556 61.323 62.300 -0.702 0.000 0.874 132 V CB 1.424 32.967 31.823 -0.467 0.000 1.002 132 V HN 0.810 nan 8.190 nan 0.000 0.424 133 S N 3.064 118.392 115.700 -0.621 0.000 2.578 133 S HA 0.418 4.890 4.470 0.003 0.000 0.272 133 S C 0.055 174.628 174.600 -0.045 0.000 1.145 133 S CA -0.648 57.357 58.200 -0.325 0.000 0.835 133 S CB 2.023 64.942 63.200 -0.467 0.000 1.104 133 S HN 0.690 nan 8.310 nan 0.000 0.458 134 K N 1.078 121.512 120.400 0.057 0.000 2.432 134 K HA 0.171 4.493 4.320 0.003 0.000 0.196 134 K C 1.758 178.321 176.600 -0.061 0.000 1.038 134 K CA 0.407 56.684 56.287 -0.017 0.000 0.986 134 K CB 0.025 32.499 32.500 -0.042 0.000 0.782 134 K HN 0.397 nan 8.250 nan 0.000 0.485 135 R N 0.717 121.187 120.500 -0.050 0.000 2.200 135 R HA 0.029 4.371 4.340 0.003 0.000 0.208 135 R C 0.309 176.518 176.300 -0.152 0.000 1.033 135 R CA 0.252 56.307 56.100 -0.074 0.000 1.000 135 R CB 0.005 30.283 30.300 -0.036 0.000 0.906 135 R HN 0.027 nan 8.270 nan 0.000 0.462 136 K N 0.864 121.167 120.400 -0.162 0.000 3.150 136 K HA -0.164 4.158 4.320 0.003 0.000 0.267 136 K C -0.560 175.705 176.600 -0.557 0.000 1.028 136 K CA 0.434 56.445 56.287 -0.461 0.000 0.753 136 K CB -0.898 31.356 32.500 -0.411 0.000 1.288 136 K HN 0.198 nan 8.250 nan 0.000 0.473 137 M N 1.802 121.169 119.600 -0.388 0.000 3.462 137 M HA 0.102 4.584 4.480 0.003 0.000 0.219 137 M C 0.473 176.525 176.300 -0.414 0.000 1.207 137 M CA -0.352 54.655 55.300 -0.487 0.000 1.284 137 M CB 0.052 32.377 32.600 -0.458 0.000 1.160 137 M HN 0.231 nan 8.290 nan 0.000 0.598 138 Y N 0.329 120.492 120.300 -0.229 0.000 2.114 138 Y HA -0.308 4.243 4.550 0.002 0.000 0.282 138 Y C 2.156 178.031 175.900 -0.042 0.000 1.165 138 Y CA 0.828 58.829 58.100 -0.166 0.000 1.148 138 Y CB -0.062 38.373 38.460 -0.042 0.000 0.972 138 Y HN 0.485 nan 8.280 nan 0.000 0.504 139 D N -0.908 119.587 120.400 0.158 0.000 2.144 139 D HA -0.194 4.448 4.640 0.003 0.000 0.200 139 D C 1.818 178.240 176.300 0.203 0.000 0.978 139 D CA 1.175 55.282 54.000 0.178 0.000 0.833 139 D CB -0.486 40.442 40.800 0.214 0.000 0.961 139 D HN 0.326 nan 8.370 nan 0.000 0.470 140 Y N 1.296 121.608 120.300 0.020 0.000 2.097 140 Y HA -0.287 4.264 4.550 0.001 0.000 0.282 140 Y C 2.179 178.122 175.900 0.072 0.000 1.152 140 Y CA 1.204 59.337 58.100 0.055 0.000 1.136 140 Y CB -0.925 37.439 38.460 -0.160 0.000 0.975 140 Y HN -0.091 nan 8.280 nan 0.000 0.498 141 F N 0.224 120.032 119.950 -0.236 0.000 2.065 141 F HA -0.300 4.229 4.527 0.003 0.000 0.298 141 F C 2.104 177.803 175.800 -0.168 0.000 1.112 141 F CA 2.134 59.947 58.000 -0.311 0.000 1.212 141 F CB -0.847 37.859 39.000 -0.488 0.000 0.975 141 F HN 0.073 nan 8.300 nan 0.000 0.476 142 L N -0.037 121.121 121.223 -0.107 0.000 2.079 142 L HA -0.169 4.173 4.340 0.003 0.000 0.210 142 L C 2.822 179.605 176.870 -0.145 0.000 1.081 142 L CA 1.342 56.080 54.840 -0.169 0.000 0.752 142 L CB -1.623 40.438 42.059 0.003 0.000 0.896 142 L HN 0.397 nan 8.230 nan 0.000 0.433 143 G N 0.174 108.939 108.800 -0.057 0.000 2.421 143 G HA2 -0.223 3.738 3.960 0.003 0.000 0.216 143 G HA3 -0.223 3.738 3.960 0.003 0.000 0.216 143 G C 1.619 176.484 174.900 -0.058 0.000 1.171 143 G CA 0.625 45.719 45.100 -0.010 0.000 0.775 143 G HN 0.239 nan 8.290 nan 0.000 0.543 144 L N 0.049 121.176 121.223 -0.160 0.000 2.083 144 L HA -0.006 4.336 4.340 0.003 0.000 0.209 144 L C 2.832 179.673 176.870 -0.049 0.000 1.083 144 L CA 0.625 55.404 54.840 -0.102 0.000 0.752 144 L CB -0.313 41.630 42.059 -0.194 0.000 0.899 144 L HN 0.197 nan 8.230 nan 0.000 0.433 145 I N -0.366 120.089 120.570 -0.192 0.000 2.202 145 I HA -0.266 3.906 4.170 0.003 0.000 0.242 145 I C 2.440 178.531 176.117 -0.043 0.000 1.091 145 I CA 1.352 62.560 61.300 -0.154 0.000 1.368 145 I CB -0.237 37.561 38.000 -0.337 0.000 1.058 145 I HN 0.269 nan 8.210 nan 0.000 0.410 146 E N 0.714 120.882 120.200 -0.053 0.000 2.077 146 E HA -0.169 4.182 4.350 0.003 0.000 0.193 146 E C 2.296 178.924 176.600 0.047 0.000 0.989 146 E CA 1.238 57.635 56.400 -0.005 0.000 0.800 146 E CB -0.364 29.331 29.700 -0.009 0.000 0.746 146 E HN 0.583 nan 8.360 nan 0.000 0.452 147 G N 0.493 109.328 108.800 0.058 0.000 2.422 147 G HA2 -0.266 3.696 3.960 0.003 0.000 0.218 147 G HA3 -0.266 3.696 3.960 0.003 0.000 0.218 147 G C 1.677 176.672 174.900 0.158 0.000 1.146 147 G CA 0.899 46.055 45.100 0.094 0.000 0.769 147 G HN 0.152 nan 8.290 nan 0.000 0.547 148 S N 0.518 116.334 115.700 0.193 0.000 2.356 148 S HA -0.158 4.313 4.470 0.003 0.000 0.223 148 S C 2.609 177.444 174.600 0.391 0.000 1.032 148 S CA 1.495 59.892 58.200 0.327 0.000 1.005 148 S CB -0.408 63.012 63.200 0.366 0.000 0.867 148 S HN 0.509 nan 8.310 nan 0.000 0.449 149 S N 1.626 117.471 115.700 0.241 0.000 2.365 149 S HA -0.201 4.270 4.470 0.003 0.000 0.225 149 S C 1.943 176.651 174.600 0.180 0.000 1.039 149 S CA 1.636 59.955 58.200 0.199 0.000 1.033 149 S CB -0.369 62.886 63.200 0.091 0.000 0.887 149 S HN 0.468 nan 8.310 nan 0.000 0.447 150 K N -0.785 119.699 120.400 0.141 0.000 2.057 150 K HA -0.129 4.193 4.320 0.003 0.000 0.207 150 K C 2.020 178.672 176.600 0.087 0.000 1.049 150 K CA 1.608 57.952 56.287 0.095 0.000 0.931 150 K CB -0.434 32.114 32.500 0.079 0.000 0.714 150 K HN 0.507 nan 8.250 nan 0.000 0.440 151 F N 0.508 120.437 119.950 -0.035 0.000 2.084 151 F HA -0.103 4.425 4.527 0.001 0.000 0.296 151 F C 1.516 177.182 175.800 -0.223 0.000 1.111 151 F CA 1.432 59.320 58.000 -0.186 0.000 1.224 151 F CB -0.224 38.576 39.000 -0.334 0.000 0.991 151 F HN -0.063 nan 8.300 nan 0.000 0.471 152 F N 0.902 120.940 119.950 0.146 0.000 2.816 152 F HA 0.117 4.646 4.527 0.003 0.000 0.302 152 F C 0.957 176.761 175.800 0.007 0.000 1.178 152 F CA 0.333 58.370 58.000 0.063 0.000 1.421 152 F CB -0.717 38.366 39.000 0.139 0.000 1.114 152 F HN -0.142 nan 8.300 nan 0.000 0.573 153 K N 1.099 121.562 120.400 0.105 0.000 3.071 153 K HA -0.248 4.074 4.320 0.003 0.000 0.262 153 K C -0.748 175.918 176.600 0.111 0.000 0.977 153 K CA 0.687 57.011 56.287 0.063 0.000 0.721 153 K CB -1.622 30.875 32.500 -0.005 0.000 1.293 153 K HN 0.479 nan 8.250 nan 0.000 0.475 154 E N 1.117 121.418 120.200 0.168 0.000 2.182 154 E HA 0.138 4.490 4.350 0.003 0.000 0.258 154 E C -0.681 176.009 176.600 0.151 0.000 0.879 154 E CA -0.555 55.950 56.400 0.175 0.000 0.754 154 E CB 1.543 31.385 29.700 0.236 0.000 1.162 154 E HN 0.158 nan 8.360 nan 0.000 0.419 155 E N 4.217 124.482 120.200 0.107 0.000 2.384 155 E HA 0.184 4.536 4.350 0.003 0.000 0.266 155 E C -0.382 176.237 176.600 0.031 0.000 1.012 155 E CA 0.029 56.465 56.400 0.060 0.000 0.901 155 E CB 0.580 30.307 29.700 0.045 0.000 0.967 155 E HN 0.493 nan 8.360 nan 0.000 0.435 156 I N -0.368 120.175 120.570 -0.044 0.000 2.994 156 I HA 0.473 4.645 4.170 0.003 0.000 0.306 156 I C -0.964 175.075 176.117 -0.130 0.000 1.195 156 I CA -0.963 60.235 61.300 -0.169 0.000 1.001 156 I CB 2.412 40.211 38.000 -0.334 0.000 1.244 156 I HN 0.186 nan 8.210 nan 0.000 0.437 157 S N 2.951 118.560 115.700 -0.152 0.000 2.475 157 S HA 0.642 5.114 4.470 0.003 0.000 0.298 157 S C -0.384 174.141 174.600 -0.126 0.000 1.119 157 S CA -0.642 57.496 58.200 -0.104 0.000 1.085 157 S CB 1.852 65.009 63.200 -0.070 0.000 1.028 157 S HN 0.445 nan 8.310 nan 0.000 0.489 158 V N 2.925 122.784 119.914 -0.092 0.000 2.334 158 V HA 0.358 4.480 4.120 0.003 0.000 0.281 158 V C 0.086 176.150 176.094 -0.050 0.000 1.016 158 V CA -0.605 61.645 62.300 -0.084 0.000 0.832 158 V CB 1.080 32.853 31.823 -0.083 0.000 0.999 158 V HN 0.905 nan 8.190 nan 0.000 0.439 159 E N 3.857 124.032 120.200 -0.042 0.000 2.115 159 E HA 0.249 4.601 4.350 0.003 0.000 0.282 159 E C -0.222 176.372 176.600 -0.010 0.000 0.987 159 E CA -0.452 55.934 56.400 -0.024 0.000 0.797 159 E CB 0.961 30.649 29.700 -0.021 0.000 1.086 159 E HN 0.755 nan 8.360 nan 0.000 0.397 160 E N 4.222 124.417 120.200 -0.008 0.000 2.070 160 E HA 0.051 4.403 4.350 0.003 0.000 0.282 160 E C 0.462 177.056 176.600 -0.010 0.000 1.104 160 E CA -0.312 56.087 56.400 -0.002 0.000 0.876 160 E CB 0.888 30.580 29.700 -0.012 0.000 1.055 160 E HN 0.472 nan 8.360 nan 0.000 0.401 161 V N 4.596 124.508 119.914 -0.003 0.000 2.346 161 V HA -0.110 4.012 4.120 0.003 0.000 0.244 161 V C 0.616 176.699 176.094 -0.020 0.000 1.037 161 V CA 1.525 63.819 62.300 -0.008 0.000 1.029 161 V CB -0.504 31.318 31.823 -0.001 0.000 0.663 161 V HN 0.784 nan 8.190 nan 0.000 0.454 162 E N -0.200 119.984 120.200 -0.028 0.000 2.390 162 E HA 0.620 4.972 4.350 0.003 0.000 0.280 162 E C -0.772 175.778 176.600 -0.083 0.000 0.992 162 E CA -0.948 55.425 56.400 -0.046 0.000 0.790 162 E CB 2.334 32.016 29.700 -0.029 0.000 1.248 162 E HN 0.140 nan 8.360 nan 0.000 0.447 163 R N 1.385 121.814 120.500 -0.120 0.000 2.515 163 R HA 0.665 5.007 4.340 0.003 0.000 0.278 163 R C -1.271 174.942 176.300 -0.145 0.000 1.107 163 R CA -0.009 55.950 56.100 -0.235 0.000 0.945 163 R CB 1.944 31.988 30.300 -0.428 0.000 1.219 163 R HN 0.925 nan 8.270 nan 0.000 0.434 164 G N 2.297 111.069 108.800 -0.047 0.000 2.321 164 G HA2 0.090 4.052 3.960 0.003 0.000 0.298 164 G HA3 0.090 4.052 3.960 0.003 0.000 0.298 164 G C -1.748 173.226 174.900 0.123 0.000 1.385 164 G CA -0.849 44.285 45.100 0.057 0.000 0.856 164 G HN 0.398 nan 8.290 nan 0.000 0.584 165 E N 0.383 120.645 120.200 0.102 0.000 2.259 165 E HA 0.509 4.861 4.350 0.003 0.000 0.281 165 E C -0.278 176.354 176.600 0.054 0.000 1.037 165 E CA -0.221 56.227 56.400 0.080 0.000 0.854 165 E CB 1.900 31.627 29.700 0.046 0.000 1.051 165 E HN 0.526 nan 8.360 nan 0.000 0.409 166 K N 2.775 123.216 120.400 0.068 0.000 2.745 166 K HA 0.221 4.543 4.320 0.003 0.000 0.293 166 K C -2.161 174.503 176.600 0.106 0.000 1.271 166 K CA -0.181 56.141 56.287 0.059 0.000 1.060 166 K CB 0.276 32.800 32.500 0.040 0.000 1.394 166 K HN 0.302 nan 8.250 nan 0.000 0.537 167 D N 1.060 121.533 120.400 0.121 0.000 2.756 167 D HA 0.643 5.285 4.640 0.003 0.000 0.226 167 D C 0.815 177.056 176.300 -0.098 0.000 1.186 167 D CA 0.831 54.847 54.000 0.026 0.000 0.845 167 D CB 1.846 42.648 40.800 0.003 0.000 1.610 167 D HN 0.549 nan 8.370 nan 0.000 0.465 168 G N 1.417 110.108 108.800 -0.181 0.000 2.396 168 G HA2 -0.271 3.691 3.960 0.003 0.000 0.242 168 G HA3 -0.271 3.691 3.960 0.003 0.000 0.242 168 G C 0.234 174.840 174.900 -0.489 0.000 1.069 168 G CA 0.360 45.226 45.100 -0.390 0.000 0.633 168 G HN 0.399 nan 8.290 nan 0.000 0.517 169 F N 2.574 122.486 119.950 -0.063 0.000 2.415 169 F HA 0.638 5.167 4.527 0.003 0.000 0.348 169 F C 0.898 176.655 175.800 -0.072 0.000 1.119 169 F CA -0.581 57.361 58.000 -0.096 0.000 1.069 169 F CB 1.944 40.871 39.000 -0.121 0.000 1.124 169 F HN 0.032 nan 8.300 nan 0.000 0.472 170 S N 3.779 119.530 115.700 0.085 0.000 2.564 170 S HA 0.483 4.955 4.470 0.003 0.000 0.278 170 S C -0.060 174.611 174.600 0.118 0.000 1.333 170 S CA -0.625 57.650 58.200 0.125 0.000 1.048 170 S CB 0.636 63.835 63.200 -0.003 0.000 0.900 170 S HN 0.536 nan 8.310 nan 0.000 0.505 171 R N 1.134 121.781 120.500 0.246 0.000 2.604 171 R HA 0.556 4.898 4.340 0.003 0.000 0.281 171 R C -1.568 174.827 176.300 0.158 0.000 1.020 171 R CA -0.605 55.564 56.100 0.116 0.000 0.899 171 R CB 1.726 32.042 30.300 0.026 0.000 1.205 171 R HN 0.526 nan 8.270 nan 0.000 0.450 172 L N 2.719 124.008 121.223 0.111 0.000 2.446 172 L HA 0.439 4.781 4.340 0.003 0.000 0.268 172 L C -1.208 175.665 176.870 0.006 0.000 0.975 172 L CA -0.586 54.261 54.840 0.012 0.000 0.848 172 L CB 1.566 43.641 42.059 0.027 0.000 1.225 172 L HN 0.497 nan 8.230 nan 0.000 0.410 173 K N 4.700 125.109 120.400 0.015 0.000 2.240 173 K HA 0.641 4.963 4.320 0.003 0.000 0.271 173 K C -0.994 175.649 176.600 0.072 0.000 1.018 173 K CA -0.613 55.699 56.287 0.042 0.000 0.874 173 K CB 1.413 33.919 32.500 0.011 0.000 1.098 173 K HN 0.412 nan 8.250 nan 0.000 0.458 174 V N 1.148 121.135 119.914 0.122 0.000 2.715 174 V HA 0.629 4.750 4.120 0.003 0.000 0.310 174 V C -0.782 175.341 176.094 0.049 0.000 1.054 174 V CA -1.116 61.238 62.300 0.090 0.000 0.928 174 V CB 1.669 33.564 31.823 0.119 0.000 1.007 174 V HN 0.841 nan 8.190 nan 0.000 0.437 175 R N 3.105 123.613 120.500 0.013 0.000 2.343 175 R HA 0.675 5.017 4.340 0.003 0.000 0.320 175 R C -1.349 174.923 176.300 -0.047 0.000 0.956 175 R CA -0.706 55.392 56.100 -0.003 0.000 0.836 175 R CB 1.308 31.607 30.300 -0.002 0.000 1.151 175 R HN 0.900 nan 8.270 nan 0.000 0.450 176 I N 5.062 125.586 120.570 -0.077 0.000 2.330 176 I HA 0.198 4.370 4.170 0.003 0.000 0.286 176 I C 0.140 176.078 176.117 -0.298 0.000 1.025 176 I CA -0.533 60.637 61.300 -0.216 0.000 1.197 176 I CB 1.308 39.144 38.000 -0.274 0.000 1.358 176 I HN 0.274 nan 8.210 nan 0.000 0.467 177 K N 7.878 128.121 120.400 -0.261 0.000 2.262 177 K HA 0.348 4.670 4.320 0.003 0.000 0.282 177 K C -1.099 175.339 176.600 -0.269 0.000 1.066 177 K CA -0.334 55.854 56.287 -0.165 0.000 0.901 177 K CB 0.536 32.995 32.500 -0.069 0.000 1.089 177 K HN 0.245 nan 8.250 nan 0.000 0.476 178 F N 3.607 123.560 119.950 0.006 0.000 2.384 178 F HA 0.227 4.756 4.527 0.004 0.000 0.338 178 F C 1.709 177.514 175.800 0.008 0.000 1.103 178 F CA -0.338 57.667 58.000 0.007 0.000 1.157 178 F CB 1.010 40.013 39.000 0.005 0.000 1.167 178 F HN 0.509 nan 8.300 nan 0.000 0.529 179 K N 0.776 121.282 120.400 0.176 0.000 2.107 179 K HA -0.212 4.110 4.320 0.003 0.000 0.211 179 K C 0.229 176.893 176.600 0.105 0.000 1.049 179 K CA 1.511 57.863 56.287 0.108 0.000 0.927 179 K CB -0.241 32.312 32.500 0.088 0.000 0.714 179 K HN 0.530 nan 8.250 nan 0.000 0.452 180 N N 0.000 118.778 118.700 0.130 0.000 1.763 180 N HA 0.000 4.742 4.740 0.003 0.000 0.220 180 N CA 0.000 53.093 53.050 0.071 0.000 0.885 180 N CB 0.000 38.512 38.487 0.041 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667