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 3m0b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGTIVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VHLQLTKMIK GATPPRLIAK PVAKDAIEME YVSKRKMYDY FLGLIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN PVFEY 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.673 32.600 0.122 0.000 1.302 2 K N 0.679 121.084 120.400 0.008 0.000 2.168 2 K HA 0.524 4.846 4.320 0.004 0.000 0.258 2 K C 0.981 177.573 176.600 -0.014 0.000 1.010 2 K CA 0.620 56.907 56.287 -0.000 0.000 0.929 2 K CB 0.798 33.293 32.500 -0.009 0.000 0.998 2 K HN 0.944 nan 8.250 nan 0.000 0.479 3 G N 0.257 109.061 108.800 0.006 0.000 2.448 3 G HA2 -0.264 3.698 3.960 0.004 0.000 0.219 3 G HA3 -0.264 3.698 3.960 0.004 0.000 0.219 3 G C 1.418 176.345 174.900 0.045 0.000 1.127 3 G CA 1.638 46.749 45.100 0.019 0.000 0.766 3 G HN 0.704 nan 8.290 nan 0.000 0.552 4 T N -0.250 114.334 114.554 0.050 0.000 2.708 4 T HA -0.064 4.288 4.350 0.004 0.000 0.266 4 T C 2.316 177.097 174.700 0.136 0.000 1.037 4 T CA 1.316 63.499 62.100 0.139 0.000 1.146 4 T CB -0.169 68.769 68.868 0.117 0.000 0.865 4 T HN 0.229 nan 8.240 nan 0.000 0.435 5 I N 0.545 121.083 120.570 -0.053 0.000 2.286 5 I HA -0.062 4.110 4.170 0.004 0.000 0.245 5 I C 2.364 178.112 176.117 -0.615 0.000 1.104 5 I CA 1.005 62.148 61.300 -0.261 0.000 1.397 5 I CB -0.085 37.672 38.000 -0.404 0.000 1.072 5 I HN 0.169 nan 8.210 nan 0.000 0.417 6 V N 1.171 120.821 119.914 -0.439 0.000 2.515 6 V HA -0.185 3.937 4.120 0.004 0.000 0.250 6 V C 2.575 178.738 176.094 0.115 0.000 1.058 6 V CA 1.793 63.989 62.300 -0.174 0.000 1.064 6 V CB -1.451 30.444 31.823 0.121 0.000 0.675 6 V HN 0.621 nan 8.190 nan 0.000 0.461 7 G N 0.747 109.632 108.800 0.142 0.000 2.446 7 G HA2 -0.329 3.633 3.960 0.004 0.000 0.217 7 G HA3 -0.329 3.633 3.960 0.004 0.000 0.217 7 G C 1.816 176.874 174.900 0.263 0.000 1.168 7 G CA 1.827 47.102 45.100 0.291 0.000 0.771 7 G HN 0.573 nan 8.290 nan 0.000 0.551 8 T N -2.474 112.168 114.554 0.146 0.000 2.833 8 T HA -0.176 4.176 4.350 0.004 0.000 0.269 8 T C 2.023 176.777 174.700 0.089 0.000 1.054 8 T CA 1.392 63.431 62.100 -0.101 0.000 1.135 8 T CB -0.365 68.533 68.868 0.050 0.000 0.869 8 T HN 0.343 nan 8.240 nan 0.000 0.466 9 W N 1.347 122.720 121.300 0.122 0.000 2.358 9 W HA 0.151 4.815 4.660 0.006 0.000 0.303 9 W C 2.229 178.789 176.519 0.069 0.000 1.208 9 W CA -0.636 56.788 57.345 0.133 0.000 1.274 9 W CB -1.056 28.565 29.460 0.268 0.000 1.138 9 W HN 0.240 nan 8.180 nan 0.000 0.515 10 I N 0.625 121.397 120.570 0.335 0.000 2.179 10 I HA -0.262 3.910 4.170 0.004 0.000 0.242 10 I C 2.314 178.505 176.117 0.122 0.000 1.088 10 I CA 1.382 62.814 61.300 0.220 0.000 1.357 10 I CB -1.673 36.480 38.000 0.254 0.000 1.051 10 I HN 0.039 nan 8.210 nan 0.000 0.409 11 K N 0.640 121.096 120.400 0.094 0.000 2.009 11 K HA -0.186 4.137 4.320 0.004 0.000 0.210 11 K C 2.092 178.668 176.600 -0.041 0.000 1.049 11 K CA 2.159 58.455 56.287 0.016 0.000 0.929 11 K CB -0.111 32.331 32.500 -0.096 0.000 0.714 11 K HN 0.218 nan 8.250 nan 0.000 0.440 12 T N 2.040 116.563 114.554 -0.052 0.000 2.720 12 T HA -0.135 4.217 4.350 0.004 0.000 0.268 12 T C 1.823 176.460 174.700 -0.106 0.000 1.037 12 T CA 1.476 63.531 62.100 -0.075 0.000 1.144 12 T CB -0.151 68.712 68.868 -0.009 0.000 0.864 12 T HN 0.173 nan 8.240 nan 0.000 0.444 13 L N 0.323 121.513 121.223 -0.055 0.000 2.046 13 L HA -0.102 4.240 4.340 0.004 0.000 0.208 13 L C 2.932 179.766 176.870 -0.060 0.000 1.077 13 L CA 1.407 56.208 54.840 -0.064 0.000 0.747 13 L CB -0.482 41.525 42.059 -0.087 0.000 0.896 13 L HN 0.170 nan 8.230 nan 0.000 0.432 14 R N -0.018 120.463 120.500 -0.032 0.000 2.091 14 R HA -0.179 4.163 4.340 0.004 0.000 0.238 14 R C 1.885 178.139 176.300 -0.077 0.000 1.136 14 R CA 1.702 57.788 56.100 -0.024 0.000 0.959 14 R CB -0.541 29.765 30.300 0.009 0.000 0.856 14 R HN 0.399 nan 8.270 nan 0.000 0.437 15 D N 0.627 120.961 120.400 -0.111 0.000 2.144 15 D HA -0.109 4.533 4.640 0.004 0.000 0.199 15 D C 2.004 178.169 176.300 -0.225 0.000 0.984 15 D CA 1.024 54.942 54.000 -0.136 0.000 0.834 15 D CB -0.071 40.653 40.800 -0.128 0.000 0.955 15 D HN 0.201 nan 8.370 nan 0.000 0.465 16 L N -1.169 119.814 121.223 -0.401 0.000 2.127 16 L HA -0.072 4.270 4.340 0.004 0.000 0.203 16 L C 1.567 178.025 176.870 -0.687 0.000 1.080 16 L CA 0.917 55.318 54.840 -0.731 0.000 0.768 16 L CB -0.119 41.102 42.059 -1.396 0.000 0.924 16 L HN 0.078 nan 8.230 nan 0.000 0.444 17 Y N -0.936 119.310 120.300 -0.089 0.000 2.453 17 Y HA 0.454 5.005 4.550 0.003 0.000 0.247 17 Y C 1.144 177.001 175.900 -0.072 0.000 1.124 17 Y CA -0.041 58.004 58.100 -0.091 0.000 1.243 17 Y CB 0.744 39.125 38.460 -0.131 0.000 1.213 17 Y HN 0.135 nan 8.280 nan 0.000 0.523 18 G N 1.122 109.940 108.800 0.030 0.000 2.699 18 G HA2 -0.278 3.684 3.960 0.004 0.000 0.686 18 G HA3 -0.278 3.684 3.960 0.004 0.000 0.686 18 G C -0.222 174.690 174.900 0.020 0.000 1.301 18 G CA -0.105 45.005 45.100 0.016 0.000 0.816 18 G HN 0.387 nan 8.290 nan 0.000 0.595 19 N N 0.211 118.918 118.700 0.013 0.000 2.216 19 N HA 0.080 4.822 4.740 0.004 0.000 0.183 19 N C 2.410 177.927 175.510 0.012 0.000 1.017 19 N CA 1.867 54.927 53.050 0.016 0.000 0.861 19 N CB -0.063 38.435 38.487 0.018 0.000 0.986 19 N HN 0.853 nan 8.380 nan 0.000 0.428 20 D N 0.759 121.162 120.400 0.006 0.000 2.104 20 D HA -0.088 4.554 4.640 0.004 0.000 0.194 20 D C 2.132 178.424 176.300 -0.014 0.000 0.994 20 D CA 1.465 55.464 54.000 -0.002 0.000 0.830 20 D CB -0.888 39.909 40.800 -0.004 0.000 0.959 20 D HN 0.004 nan 8.370 nan 0.000 0.452 21 V N 0.391 120.295 119.914 -0.016 0.000 2.343 21 V HA -0.190 3.932 4.120 0.004 0.000 0.247 21 V C 2.932 178.992 176.094 -0.058 0.000 1.051 21 V CA 1.652 63.925 62.300 -0.046 0.000 1.036 21 V CB -0.069 31.726 31.823 -0.047 0.000 0.654 21 V HN 0.529 nan 8.190 nan 0.000 0.451 22 V N -0.108 119.789 119.914 -0.028 0.000 2.379 22 V HA -0.191 3.931 4.120 0.004 0.000 0.245 22 V C 2.268 178.356 176.094 -0.010 0.000 1.044 22 V CA 1.915 64.197 62.300 -0.030 0.000 1.036 22 V CB -0.712 31.113 31.823 0.002 0.000 0.664 22 V HN 0.512 nan 8.190 nan 0.000 0.453 23 D N 0.174 120.580 120.400 0.010 0.000 2.106 23 D HA -0.175 4.467 4.640 0.004 0.000 0.191 23 D C 2.263 178.566 176.300 0.006 0.000 0.997 23 D CA 1.386 55.401 54.000 0.025 0.000 0.834 23 D CB -0.224 40.590 40.800 0.023 0.000 0.956 23 D HN 0.400 nan 8.370 nan 0.000 0.448 24 E N 0.357 120.546 120.200 -0.018 0.000 2.106 24 E HA -0.049 4.303 4.350 0.004 0.000 0.192 24 E C 2.247 178.811 176.600 -0.060 0.000 0.984 24 E CA 0.437 56.818 56.400 -0.032 0.000 0.806 24 E CB -0.230 29.448 29.700 -0.038 0.000 0.750 24 E HN 0.143 nan 8.360 nan 0.000 0.458 25 S N 1.196 116.844 115.700 -0.087 0.000 2.368 25 S HA -0.048 4.424 4.470 0.004 0.000 0.224 25 S C 2.149 176.655 174.600 -0.157 0.000 1.029 25 S CA 0.644 58.763 58.200 -0.135 0.000 0.988 25 S CB -0.183 62.907 63.200 -0.183 0.000 0.838 25 S HN 0.191 nan 8.310 nan 0.000 0.462 26 L N 0.998 122.159 121.223 -0.104 0.000 2.046 26 L HA -0.128 4.214 4.340 0.004 0.000 0.208 26 L C 2.463 179.292 176.870 -0.068 0.000 1.077 26 L CA 1.325 56.108 54.840 -0.095 0.000 0.747 26 L CB -0.544 41.604 42.059 0.149 0.000 0.896 26 L HN 0.267 nan 8.230 nan 0.000 0.432 27 K N 0.234 120.632 120.400 -0.004 0.000 2.103 27 K HA -0.175 4.147 4.320 0.004 0.000 0.207 27 K C 2.247 178.828 176.600 -0.032 0.000 1.048 27 K CA 1.706 58.003 56.287 0.016 0.000 0.930 27 K CB -0.148 32.363 32.500 0.017 0.000 0.716 27 K HN 0.346 nan 8.250 nan 0.000 0.444 28 S N 0.109 115.760 115.700 -0.081 0.000 2.469 28 S HA -0.085 4.387 4.470 0.004 0.000 0.238 28 S C 1.596 176.129 174.600 -0.112 0.000 0.998 28 S CA 1.034 59.182 58.200 -0.087 0.000 0.957 28 S CB -0.247 62.895 63.200 -0.098 0.000 0.764 28 S HN 0.178 nan 8.310 nan 0.000 0.514 29 V N -3.271 116.528 119.914 -0.192 0.000 3.319 29 V HA 0.758 4.880 4.120 0.004 0.000 0.317 29 V C 1.267 177.308 176.094 -0.089 0.000 1.411 29 V CA 0.066 62.236 62.300 -0.218 0.000 1.112 29 V CB -0.685 30.867 31.823 -0.452 0.000 1.031 29 V HN 0.704 nan 8.190 nan 0.000 0.448 30 G N -1.214 107.592 108.800 0.011 0.000 2.176 30 G HA2 -0.234 3.728 3.960 0.004 0.000 0.232 30 G HA3 -0.234 3.728 3.960 0.004 0.000 0.232 30 G C -0.307 174.777 174.900 0.307 0.000 0.986 30 G CA -0.005 45.181 45.100 0.144 0.000 0.643 30 G HN 0.495 nan 8.290 nan 0.000 0.522 31 W N 1.680 123.000 121.300 0.033 0.000 2.215 31 W HA 0.672 5.335 4.660 0.005 0.000 0.342 31 W C 0.665 177.201 176.519 0.030 0.000 1.237 31 W CA -1.468 55.899 57.345 0.037 0.000 1.283 31 W CB 0.296 29.785 29.460 0.047 0.000 1.131 31 W HN -0.008 nan 8.180 nan 0.000 0.606 32 E N 3.171 123.516 120.200 0.241 0.000 2.415 32 E HA -0.018 4.334 4.350 0.004 0.000 0.262 32 E C -1.170 175.536 176.600 0.177 0.000 1.038 32 E CA -1.301 55.190 56.400 0.152 0.000 0.921 32 E CB 0.198 29.950 29.700 0.087 0.000 0.950 32 E HN 0.101 nan 8.360 nan 0.000 0.438 33 P HA -0.140 nan 4.420 nan 0.000 0.220 33 P C 0.184 177.550 177.300 0.111 0.000 1.148 33 P CA 1.173 64.339 63.100 0.110 0.000 0.803 33 P CB 0.275 32.016 31.700 0.068 0.000 0.782 34 D N -1.663 118.794 120.400 0.096 0.000 2.525 34 D HA 0.049 4.691 4.640 0.004 0.000 0.229 34 D C 0.562 176.911 176.300 0.081 0.000 1.202 34 D CA -0.705 53.345 54.000 0.082 0.000 0.828 34 D CB -0.783 40.051 40.800 0.056 0.000 1.008 34 D HN 0.014 nan 8.370 nan 0.000 0.493 35 R N 0.457 121.021 120.500 0.106 0.000 2.585 35 R HA 0.210 4.552 4.340 0.004 0.000 0.275 35 R C -0.849 175.481 176.300 0.050 0.000 1.018 35 R CA -0.056 56.076 56.100 0.053 0.000 1.072 35 R CB 0.568 30.883 30.300 0.025 0.000 0.953 35 R HN -0.065 nan 8.270 nan 0.000 0.419 36 V N 6.985 126.905 119.914 0.008 0.000 2.347 36 V HA 0.266 4.388 4.120 0.004 0.000 0.280 36 V C 0.261 176.345 176.094 -0.016 0.000 1.021 36 V CA -0.732 61.583 62.300 0.025 0.000 0.847 36 V CB 1.417 33.251 31.823 0.017 0.000 0.990 36 V HN 0.636 nan 8.190 nan 0.000 0.444 37 I N 4.964 125.542 120.570 0.014 0.000 2.395 37 I HA 0.346 4.518 4.170 0.004 0.000 0.289 37 I C 0.771 176.902 176.117 0.023 0.000 1.023 37 I CA 0.258 61.545 61.300 -0.021 0.000 1.350 37 I CB 1.699 39.707 38.000 0.013 0.000 1.409 37 I HN 0.734 nan 8.210 nan 0.000 0.507 38 T N 3.451 118.000 114.554 -0.008 0.000 2.945 38 T HA 0.447 4.799 4.350 0.004 0.000 0.286 38 T C -2.032 172.680 174.700 0.021 0.000 1.025 38 T CA -1.915 60.188 62.100 0.006 0.000 1.039 38 T CB 2.042 70.900 68.868 -0.017 0.000 1.068 38 T HN 0.240 nan 8.240 nan 0.000 0.497 39 P HA 0.035 nan 4.420 nan 0.000 0.218 39 P C 1.291 178.606 177.300 0.026 0.000 1.148 39 P CA 0.888 64.020 63.100 0.054 0.000 0.822 39 P CB 0.005 31.745 31.700 0.067 0.000 0.784 40 L N -1.347 119.883 121.223 0.011 0.000 2.558 40 L HA 0.071 4.413 4.340 0.004 0.000 0.225 40 L C 0.930 177.799 176.870 -0.001 0.000 1.128 40 L CA 0.099 54.941 54.840 0.004 0.000 0.868 40 L CB -0.548 41.511 42.059 0.000 0.000 1.006 40 L HN 0.042 nan 8.230 nan 0.000 0.454 41 E N 0.843 121.039 120.200 -0.007 0.000 2.404 41 E HA 0.027 4.379 4.350 0.004 0.000 0.261 41 E C -0.581 176.020 176.600 0.001 0.000 1.074 41 E CA -0.010 56.382 56.400 -0.015 0.000 0.917 41 E CB 0.656 30.331 29.700 -0.042 0.000 0.965 41 E HN 0.084 nan 8.360 nan 0.000 0.433 42 D N 2.423 122.828 120.400 0.008 0.000 2.329 42 D HA 0.223 4.865 4.640 0.004 0.000 0.232 42 D C -0.292 176.039 176.300 0.051 0.000 1.088 42 D CA -0.271 53.747 54.000 0.030 0.000 0.835 42 D CB 1.060 41.877 40.800 0.030 0.000 1.078 42 D HN 0.155 nan 8.370 nan 0.000 0.495 43 I N 1.745 122.367 120.570 0.087 0.000 2.377 43 I HA 0.076 4.248 4.170 0.004 0.000 0.293 43 I C 0.577 176.810 176.117 0.194 0.000 0.987 43 I CA -0.606 60.790 61.300 0.161 0.000 1.185 43 I CB 1.503 39.637 38.000 0.223 0.000 1.341 43 I HN 0.251 nan 8.210 nan 0.000 0.455 44 D N 5.441 125.975 120.400 0.224 0.000 2.401 44 D HA -0.048 4.594 4.640 0.004 0.000 0.254 44 D C 0.736 177.152 176.300 0.194 0.000 1.192 44 D CA 0.132 54.241 54.000 0.182 0.000 0.885 44 D CB 1.094 41.999 40.800 0.176 0.000 1.147 44 D HN 0.353 nan 8.370 nan 0.000 0.478 45 D N 2.916 123.403 120.400 0.146 0.000 2.182 45 D HA -0.193 4.449 4.640 0.004 0.000 0.201 45 D C 1.262 177.630 176.300 0.114 0.000 0.986 45 D CA 0.983 55.067 54.000 0.139 0.000 0.847 45 D CB 0.106 40.955 40.800 0.083 0.000 0.942 45 D HN 0.604 nan 8.370 nan 0.000 0.467 46 D N 0.267 120.722 120.400 0.091 0.000 2.224 46 D HA -0.084 4.558 4.640 0.004 0.000 0.205 46 D C 1.720 178.058 176.300 0.063 0.000 0.965 46 D CA 0.715 54.753 54.000 0.063 0.000 0.852 46 D CB 0.220 41.047 40.800 0.046 0.000 0.947 46 D HN 0.187 nan 8.370 nan 0.000 0.494 47 E N -0.401 119.854 120.200 0.092 0.000 2.106 47 E HA -0.109 4.243 4.350 0.004 0.000 0.192 47 E C 2.254 178.855 176.600 0.002 0.000 0.984 47 E CA 0.646 57.066 56.400 0.032 0.000 0.806 47 E CB 0.188 29.967 29.700 0.132 0.000 0.750 47 E HN 0.191 nan 8.360 nan 0.000 0.458 48 V N 1.610 121.615 119.914 0.152 0.000 2.295 48 V HA -0.277 3.845 4.120 0.004 0.000 0.246 48 V C 2.504 178.720 176.094 0.204 0.000 1.049 48 V CA 1.911 64.356 62.300 0.241 0.000 1.024 48 V CB -0.575 31.472 31.823 0.373 0.000 0.648 48 V HN 0.242 nan 8.190 nan 0.000 0.447 49 R N 0.190 120.769 120.500 0.132 0.000 2.096 49 R HA -0.224 4.118 4.340 0.004 0.000 0.240 49 R C 2.489 178.849 176.300 0.099 0.000 1.139 49 R CA 2.074 58.242 56.100 0.114 0.000 0.952 49 R CB -0.200 30.137 30.300 0.062 0.000 0.854 49 R HN 0.406 nan 8.270 nan 0.000 0.436 50 R N -0.065 120.457 120.500 0.036 0.000 2.115 50 R HA 0.010 4.352 4.340 0.004 0.000 0.226 50 R C 2.331 178.598 176.300 -0.055 0.000 1.100 50 R CA 1.303 57.393 56.100 -0.018 0.000 0.980 50 R CB -0.194 30.075 30.300 -0.052 0.000 0.875 50 R HN 0.295 nan 8.270 nan 0.000 0.445 51 I N -0.270 120.258 120.570 -0.070 0.000 2.142 51 I HA -0.285 3.887 4.170 0.004 0.000 0.240 51 I C 1.587 177.625 176.117 -0.131 0.000 1.078 51 I CA 1.393 62.610 61.300 -0.139 0.000 1.343 51 I CB -0.202 37.696 38.000 -0.170 0.000 1.046 51 I HN 0.062 nan 8.210 nan 0.000 0.405 52 F N 0.872 120.686 119.950 -0.227 0.000 2.171 52 F HA -0.192 4.337 4.527 0.003 0.000 0.300 52 F C 2.565 178.227 175.800 -0.229 0.000 1.090 52 F CA 1.286 59.097 58.000 -0.314 0.000 1.293 52 F CB -0.873 37.867 39.000 -0.434 0.000 1.013 52 F HN 0.011 nan 8.300 nan 0.000 0.486 53 A N -0.561 122.274 122.820 0.025 0.000 1.933 53 A HA -0.237 4.085 4.320 0.004 0.000 0.218 53 A C 2.158 179.689 177.584 -0.088 0.000 1.175 53 A CA 1.869 53.891 52.037 -0.024 0.000 0.628 53 A CB -0.556 18.441 19.000 -0.005 0.000 0.814 53 A HN 0.213 nan 8.150 nan 0.000 0.444 54 K N -0.368 119.962 120.400 -0.117 0.000 2.103 54 K HA 0.023 4.345 4.320 0.004 0.000 0.204 54 K C 1.696 178.181 176.600 -0.192 0.000 1.052 54 K CA 1.308 57.512 56.287 -0.138 0.000 0.945 54 K CB -0.515 31.903 32.500 -0.136 0.000 0.722 54 K HN 0.203 nan 8.250 nan 0.000 0.443 55 V N 0.353 120.102 119.914 -0.275 0.000 2.343 55 V HA -0.243 3.879 4.120 0.004 0.000 0.247 55 V C 2.324 178.197 176.094 -0.368 0.000 1.051 55 V CA 2.088 64.154 62.300 -0.389 0.000 1.036 55 V CB -0.698 30.765 31.823 -0.599 0.000 0.654 55 V HN 0.478 nan 8.190 nan 0.000 0.451 56 S N -0.424 115.106 115.700 -0.283 0.000 2.359 56 S HA -0.306 4.166 4.470 0.004 0.000 0.224 56 S C 2.107 176.610 174.600 -0.162 0.000 1.035 56 S CA 2.243 60.318 58.200 -0.210 0.000 1.018 56 S CB -0.299 62.828 63.200 -0.121 0.000 0.876 56 S HN 0.746 nan 8.310 nan 0.000 0.448 57 E N 0.249 120.369 120.200 -0.135 0.000 2.077 57 E HA -0.161 4.191 4.350 0.004 0.000 0.193 57 E C 2.043 178.579 176.600 -0.108 0.000 0.989 57 E CA 1.178 57.517 56.400 -0.101 0.000 0.800 57 E CB -0.105 29.545 29.700 -0.083 0.000 0.746 57 E HN 0.532 nan 8.360 nan 0.000 0.452 58 K N -0.508 119.811 120.400 -0.135 0.000 2.217 58 K HA -0.052 4.271 4.320 0.004 0.000 0.202 58 K C 2.108 178.631 176.600 -0.127 0.000 1.051 58 K CA 1.545 57.759 56.287 -0.121 0.000 0.952 58 K CB 0.137 32.561 32.500 -0.127 0.000 0.736 58 K HN 0.286 nan 8.250 nan 0.000 0.453 59 T N -3.615 110.832 114.554 -0.178 0.000 3.037 59 T HA 0.165 4.517 4.350 0.004 0.000 0.251 59 T C 1.446 176.077 174.700 -0.115 0.000 1.079 59 T CA 0.411 62.410 62.100 -0.169 0.000 1.067 59 T CB 0.506 69.189 68.868 -0.307 0.000 0.948 59 T HN 0.266 nan 8.240 nan 0.000 0.496 60 G N 1.545 110.279 108.800 -0.110 0.000 2.143 60 G HA2 -0.248 3.714 3.960 0.004 0.000 0.248 60 G HA3 -0.248 3.714 3.960 0.004 0.000 0.248 60 G C -0.124 174.735 174.900 -0.068 0.000 0.991 60 G CA 0.241 45.296 45.100 -0.074 0.000 0.689 60 G HN 0.663 nan 8.290 nan 0.000 0.522 61 K N 0.980 121.321 120.400 -0.099 0.000 2.138 61 K HA 0.371 4.693 4.320 0.004 0.000 0.263 61 K C 0.804 177.362 176.600 -0.069 0.000 0.965 61 K CA -0.552 55.691 56.287 -0.075 0.000 0.868 61 K CB 0.971 33.417 32.500 -0.091 0.000 1.083 61 K HN 0.470 nan 8.250 nan 0.000 0.443 62 N N 0.820 119.504 118.700 -0.027 0.000 2.444 62 N HA -0.027 4.715 4.740 0.004 0.000 0.255 62 N C 0.802 176.315 175.510 0.006 0.000 1.255 62 N CA -0.395 52.650 53.050 -0.008 0.000 0.933 62 N CB 0.886 39.382 38.487 0.015 0.000 1.143 62 N HN 0.094 nan 8.380 nan 0.000 0.453 63 V N 1.221 121.155 119.914 0.033 0.000 2.392 63 V HA -0.259 3.863 4.120 0.004 0.000 0.249 63 V C 1.985 178.191 176.094 0.186 0.000 1.059 63 V CA 1.564 63.915 62.300 0.084 0.000 1.051 63 V CB -0.873 31.026 31.823 0.127 0.000 0.658 63 V HN 0.679 nan 8.190 nan 0.000 0.455 64 N N -0.083 118.719 118.700 0.171 0.000 2.188 64 N HA -0.167 4.576 4.740 0.004 0.000 0.184 64 N C 1.896 177.521 175.510 0.192 0.000 1.018 64 N CA 1.352 54.527 53.050 0.208 0.000 0.858 64 N CB -0.216 38.355 38.487 0.141 0.000 0.989 64 N HN 0.629 nan 8.380 nan 0.000 0.426 65 E N 0.323 120.595 120.200 0.120 0.000 2.072 65 E HA -0.099 4.253 4.350 0.004 0.000 0.191 65 E C 1.629 178.296 176.600 0.110 0.000 0.985 65 E CA 0.614 57.072 56.400 0.097 0.000 0.801 65 E CB 0.131 29.863 29.700 0.053 0.000 0.750 65 E HN 0.092 nan 8.360 nan 0.000 0.452 66 I N -0.009 120.598 120.570 0.062 0.000 2.163 66 I HA -0.267 3.905 4.170 0.004 0.000 0.243 66 I C 1.990 178.166 176.117 0.099 0.000 1.085 66 I CA 1.317 62.627 61.300 0.016 0.000 1.347 66 I CB -1.507 36.385 38.000 -0.181 0.000 1.044 66 I HN 0.355 nan 8.210 nan 0.000 0.408 67 W N 0.897 122.289 121.300 0.154 0.000 2.363 67 W HA -0.228 4.433 4.660 0.002 0.000 0.296 67 W C 2.954 179.568 176.519 0.160 0.000 1.212 67 W CA 1.075 58.488 57.345 0.113 0.000 1.260 67 W CB -0.343 29.102 29.460 -0.025 0.000 1.131 67 W HN 0.036 nan 8.180 nan 0.000 0.530 68 R N 1.032 121.735 120.500 0.338 0.000 2.073 68 R HA -0.154 4.188 4.340 0.004 0.000 0.234 68 R C 1.761 178.162 176.300 0.169 0.000 1.134 68 R CA 2.054 58.283 56.100 0.217 0.000 0.952 68 R CB -0.615 29.771 30.300 0.144 0.000 0.850 68 R HN 0.179 nan 8.270 nan 0.000 0.433 69 E N -0.812 119.481 120.200 0.155 0.000 2.106 69 E HA -0.127 4.225 4.350 0.004 0.000 0.192 69 E C 1.885 178.539 176.600 0.090 0.000 0.984 69 E CA 1.395 57.856 56.400 0.102 0.000 0.806 69 E CB 0.040 29.810 29.700 0.116 0.000 0.750 69 E HN 0.119 nan 8.360 nan 0.000 0.458 70 V N 0.753 120.760 119.914 0.155 0.000 2.427 70 V HA -0.190 3.932 4.120 0.004 0.000 0.248 70 V C 2.306 178.568 176.094 0.281 0.000 1.051 70 V CA 1.946 64.346 62.300 0.166 0.000 1.048 70 V CB -0.885 31.017 31.823 0.131 0.000 0.666 70 V HN 0.410 nan 8.190 nan 0.000 0.456 71 G N -0.201 108.820 108.800 0.368 0.000 2.421 71 G HA2 -0.246 3.716 3.960 0.004 0.000 0.216 71 G HA3 -0.246 3.716 3.960 0.004 0.000 0.216 71 G C 1.747 176.658 174.900 0.018 0.000 1.171 71 G CA 0.764 45.945 45.100 0.134 0.000 0.775 71 G HN 0.423 nan 8.290 nan 0.000 0.543 72 R N -0.436 120.084 120.500 0.034 0.000 2.083 72 R HA -0.093 4.250 4.340 0.004 0.000 0.237 72 R C 2.655 178.948 176.300 -0.013 0.000 1.137 72 R CA 1.665 57.768 56.100 0.004 0.000 0.951 72 R CB -0.294 30.010 30.300 0.007 0.000 0.851 72 R HN 0.381 nan 8.270 nan 0.000 0.434 73 Q N 0.563 120.352 119.800 -0.019 0.000 2.245 73 Q HA -0.084 4.258 4.340 0.004 0.000 0.201 73 Q C 1.389 177.333 176.000 -0.093 0.000 0.955 73 Q CA 1.335 57.101 55.803 -0.062 0.000 0.870 73 Q CB -0.098 28.584 28.738 -0.094 0.000 0.945 73 Q HN 0.129 nan 8.270 nan 0.000 0.461 74 N N -0.457 118.200 118.700 -0.071 0.000 2.381 74 N HA -0.060 4.682 4.740 0.004 0.000 0.182 74 N C 1.079 176.368 175.510 -0.368 0.000 1.025 74 N CA 0.671 53.606 53.050 -0.193 0.000 0.888 74 N CB -0.019 38.432 38.487 -0.060 0.000 0.965 74 N HN 0.276 nan 8.380 nan 0.000 0.438 75 I N 0.763 121.221 120.570 -0.186 0.000 2.226 75 I HA -0.222 3.951 4.170 0.004 0.000 0.245 75 I C 2.289 178.261 176.117 -0.242 0.000 1.100 75 I CA 1.079 62.323 61.300 -0.094 0.000 1.374 75 I CB -0.883 37.129 38.000 0.020 0.000 1.057 75 I HN 0.294 nan 8.210 nan 0.000 0.413 76 K N 0.824 121.103 120.400 -0.202 0.000 2.026 76 K HA -0.173 4.149 4.320 0.004 0.000 0.208 76 K C 2.023 178.479 176.600 -0.240 0.000 1.048 76 K CA 1.998 58.161 56.287 -0.206 0.000 0.929 76 K CB -0.074 32.356 32.500 -0.117 0.000 0.713 76 K HN 0.259 nan 8.250 nan 0.000 0.439 77 T N 1.471 115.870 114.554 -0.259 0.000 2.684 77 T HA -0.138 4.214 4.350 0.004 0.000 0.267 77 T C 1.710 176.302 174.700 -0.180 0.000 1.036 77 T CA 1.364 63.244 62.100 -0.368 0.000 1.148 77 T CB -0.322 68.251 68.868 -0.491 0.000 0.863 77 T HN 0.092 nan 8.240 nan 0.000 0.436 78 F N 2.270 122.151 119.950 -0.116 0.000 2.120 78 F HA -0.141 4.388 4.527 0.003 0.000 0.300 78 F C 2.948 178.697 175.800 -0.086 0.000 1.095 78 F CA 1.125 59.221 58.000 0.159 0.000 1.249 78 F CB -1.531 37.704 39.000 0.392 0.000 0.995 78 F HN 0.259 nan 8.300 nan 0.000 0.480 79 S N -0.580 114.806 115.700 -0.525 0.000 2.419 79 S HA -0.169 4.303 4.470 0.004 0.000 0.233 79 S C 1.670 176.120 174.600 -0.251 0.000 1.016 79 S CA 1.314 58.923 58.200 -0.985 0.000 0.974 79 S CB -0.540 61.839 63.200 -1.368 0.000 0.786 79 S HN 0.551 nan 8.310 nan 0.000 0.492 80 E N -0.355 119.787 120.200 -0.097 0.000 2.102 80 E HA 0.007 4.359 4.350 0.004 0.000 0.190 80 E C 1.568 178.297 176.600 0.214 0.000 0.971 80 E CA 0.741 57.181 56.400 0.066 0.000 0.821 80 E CB -0.130 29.618 29.700 0.081 0.000 0.777 80 E HN 0.620 nan 8.360 nan 0.000 0.460 81 W N -0.144 121.041 121.300 -0.192 0.000 2.640 81 W HA 0.140 4.800 4.660 0.001 0.000 0.268 81 W C 0.509 176.594 176.519 -0.723 0.000 1.263 81 W CA 0.164 57.194 57.345 -0.526 0.000 1.344 81 W CB -0.026 28.960 29.460 -0.790 0.000 1.093 81 W HN -0.090 nan 8.180 nan 0.000 0.603 82 F N 0.985 121.173 119.950 0.397 0.000 2.564 82 F HA 0.279 4.808 4.527 0.004 0.000 0.329 82 F C -1.508 174.538 175.800 0.411 0.000 1.458 82 F CA -1.678 56.539 58.000 0.361 0.000 1.117 82 F CB 0.521 39.777 39.000 0.426 0.000 1.383 82 F HN -0.294 nan 8.300 nan 0.000 0.571 83 P HA -0.156 nan 4.420 nan 0.000 0.225 83 P C 1.579 179.091 177.300 0.352 0.000 1.148 83 P CA 1.237 64.542 63.100 0.341 0.000 0.779 83 P CB 0.113 31.921 31.700 0.179 0.000 0.780 84 S N -1.164 114.653 115.700 0.195 0.000 2.419 84 S HA -0.186 4.286 4.470 0.004 0.000 0.233 84 S C 1.860 176.454 174.600 -0.010 0.000 1.016 84 S CA 0.771 58.978 58.200 0.013 0.000 0.974 84 S CB -1.706 61.394 63.200 -0.167 0.000 0.786 84 S HN 0.172 nan 8.310 nan 0.000 0.492 85 Y N 0.109 120.531 120.300 0.204 0.000 2.561 85 Y HA 0.289 4.841 4.550 0.002 0.000 0.291 85 Y C 0.860 176.744 175.900 -0.028 0.000 1.141 85 Y CA 0.174 58.281 58.100 0.011 0.000 1.303 85 Y CB -0.194 38.161 38.460 -0.174 0.000 1.015 85 Y HN 0.299 nan 8.280 nan 0.000 0.547 86 F N -1.945 118.222 119.950 0.361 0.000 2.698 86 F HA 0.391 4.920 4.527 0.003 0.000 0.304 86 F C 1.585 177.569 175.800 0.306 0.000 1.108 86 F CA -0.189 57.983 58.000 0.287 0.000 1.263 86 F CB 0.109 39.059 39.000 -0.084 0.000 1.013 86 F HN -0.064 nan 8.300 nan 0.000 0.532 87 A N 0.243 123.293 122.820 0.383 0.000 2.169 87 A HA 0.333 4.655 4.320 0.004 0.000 0.212 87 A C 1.732 179.489 177.584 0.288 0.000 1.153 87 A CA 0.585 52.793 52.037 0.285 0.000 0.756 87 A CB -0.863 18.250 19.000 0.188 0.000 0.813 87 A HN 0.309 nan 8.150 nan 0.000 0.471 88 G N -1.158 107.860 108.800 0.363 0.000 2.684 88 G HA2 0.329 4.291 3.960 0.004 0.000 0.255 88 G HA3 0.329 4.291 3.960 0.004 0.000 0.255 88 G C 0.625 175.757 174.900 0.386 0.000 1.219 88 G CA -0.522 44.774 45.100 0.327 0.000 0.901 88 G HN 0.398 nan 8.290 nan 0.000 0.548 89 R N -0.808 119.846 120.500 0.257 0.000 2.282 89 R HA 0.139 4.482 4.340 0.004 0.000 0.195 89 R C 0.335 176.749 176.300 0.190 0.000 0.909 89 R CA 0.213 56.451 56.100 0.229 0.000 1.039 89 R CB 0.489 30.866 30.300 0.128 0.000 1.015 89 R HN 0.394 nan 8.270 nan 0.000 0.513 90 R N 0.382 120.911 120.500 0.049 0.000 2.621 90 R HA 0.157 4.499 4.340 0.004 0.000 0.292 90 R C 0.269 176.293 176.300 -0.459 0.000 0.969 90 R CA -0.533 55.499 56.100 -0.113 0.000 0.887 90 R CB 1.749 32.003 30.300 -0.076 0.000 1.180 90 R HN -0.124 nan 8.270 nan 0.000 0.450 91 L N 3.239 124.119 121.223 -0.572 0.000 2.013 91 L HA -0.177 4.165 4.340 0.004 0.000 0.212 91 L C 1.854 178.687 176.870 -0.061 0.000 1.073 91 L CA 1.890 56.397 54.840 -0.555 0.000 0.753 91 L CB -0.390 41.660 42.059 -0.016 0.000 0.890 91 L HN 0.640 nan 8.230 nan 0.000 0.432 92 V N 0.376 120.284 119.914 -0.011 0.000 2.332 92 V HA -0.329 3.793 4.120 0.004 0.000 0.248 92 V C 2.353 178.432 176.094 -0.025 0.000 1.055 92 V CA 2.478 64.736 62.300 -0.071 0.000 1.038 92 V CB -0.584 30.936 31.823 -0.504 0.000 0.651 92 V HN 0.682 nan 8.190 nan 0.000 0.450 93 N N -0.786 117.883 118.700 -0.052 0.000 2.216 93 N HA -0.145 4.597 4.740 0.004 0.000 0.183 93 N C 1.830 177.357 175.510 0.029 0.000 1.017 93 N CA 1.703 54.746 53.050 -0.013 0.000 0.861 93 N CB -0.356 38.127 38.487 -0.005 0.000 0.986 93 N HN 0.600 nan 8.380 nan 0.000 0.428 94 F N 2.573 122.444 119.950 -0.131 0.000 2.065 94 F HA -0.169 4.360 4.527 0.004 0.000 0.298 94 F C 2.192 177.983 175.800 -0.015 0.000 1.112 94 F CA 1.359 59.311 58.000 -0.080 0.000 1.212 94 F CB -0.438 38.450 39.000 -0.187 0.000 0.975 94 F HN -0.095 nan 8.300 nan 0.000 0.476 95 L N -0.308 120.978 121.223 0.104 0.000 2.046 95 L HA -0.275 4.067 4.340 0.004 0.000 0.208 95 L C 2.550 179.406 176.870 -0.023 0.000 1.077 95 L CA 1.321 56.187 54.840 0.043 0.000 0.747 95 L CB -0.687 41.484 42.059 0.186 0.000 0.896 95 L HN 0.245 nan 8.230 nan 0.000 0.432 96 M N -0.309 119.291 119.600 -0.001 0.000 2.279 96 M HA -0.177 4.305 4.480 0.004 0.000 0.264 96 M C 2.126 178.402 176.300 -0.039 0.000 1.062 96 M CA 1.530 56.825 55.300 -0.008 0.000 1.099 96 M CB -0.494 32.103 32.600 -0.004 0.000 1.394 96 M HN 0.476 nan 8.290 nan 0.000 0.426 97 M N -2.477 117.073 119.600 -0.084 0.000 2.428 97 M HA 0.124 4.606 4.480 0.004 0.000 0.239 97 M C 1.384 177.613 176.300 -0.118 0.000 1.121 97 M CA 0.316 55.565 55.300 -0.085 0.000 1.019 97 M CB 0.004 32.561 32.600 -0.072 0.000 1.485 97 M HN 0.000 nan 8.290 nan 0.000 0.484 98 M N 1.452 120.956 119.600 -0.159 0.000 2.132 98 M HA -0.124 4.358 4.480 0.004 0.000 0.263 98 M C 1.447 177.758 176.300 0.017 0.000 1.065 98 M CA 1.830 57.057 55.300 -0.122 0.000 1.122 98 M CB -1.173 31.332 32.600 -0.159 0.000 1.365 98 M HN 0.458 nan 8.290 nan 0.000 0.411 99 D N 0.231 120.618 120.400 -0.022 0.000 2.123 99 D HA -0.212 4.430 4.640 0.004 0.000 0.196 99 D C 1.969 178.283 176.300 0.024 0.000 0.992 99 D CA 1.600 55.594 54.000 -0.009 0.000 0.833 99 D CB 0.044 40.831 40.800 -0.023 0.000 0.954 99 D HN 0.475 nan 8.370 nan 0.000 0.455 100 E N -0.547 119.657 120.200 0.006 0.000 2.051 100 E HA -0.160 4.192 4.350 0.004 0.000 0.192 100 E C 2.159 178.767 176.600 0.013 0.000 0.991 100 E CA 1.063 57.467 56.400 0.006 0.000 0.799 100 E CB 0.032 29.730 29.700 -0.003 0.000 0.748 100 E HN 0.154 nan 8.360 nan 0.000 0.449 101 V N 0.756 120.672 119.914 0.003 0.000 2.332 101 V HA -0.282 3.840 4.120 0.004 0.000 0.248 101 V C 2.019 178.052 176.094 -0.101 0.000 1.055 101 V CA 2.410 64.682 62.300 -0.048 0.000 1.038 101 V CB -0.710 31.014 31.823 -0.164 0.000 0.651 101 V HN 0.382 nan 8.190 nan 0.000 0.450 102 H N -0.784 118.219 119.070 -0.112 0.000 2.395 102 H HA 0.009 4.567 4.556 0.003 0.000 0.299 102 H C 2.129 177.425 175.328 -0.053 0.000 1.070 102 H CA 1.319 57.315 56.048 -0.086 0.000 1.356 102 H CB -0.291 29.440 29.762 -0.052 0.000 1.401 102 H HN 0.267 nan 8.280 nan 0.000 0.524 103 L N 0.209 121.475 121.223 0.071 0.000 2.079 103 L HA -0.252 4.090 4.340 0.004 0.000 0.210 103 L C 2.191 179.064 176.870 0.005 0.000 1.081 103 L CA 1.449 56.306 54.840 0.028 0.000 0.752 103 L CB -0.329 41.739 42.059 0.015 0.000 0.896 103 L HN 0.395 nan 8.230 nan 0.000 0.433 104 Q N -0.868 118.929 119.800 -0.005 0.000 2.123 104 Q HA -0.175 4.167 4.340 0.004 0.000 0.199 104 Q C 2.197 178.180 176.000 -0.028 0.000 0.966 104 Q CA 0.862 56.658 55.803 -0.011 0.000 0.845 104 Q CB -0.024 28.715 28.738 0.001 0.000 0.907 104 Q HN 0.313 nan 8.270 nan 0.000 0.439 105 L N 0.302 121.487 121.223 -0.064 0.000 2.046 105 L HA -0.159 4.183 4.340 0.004 0.000 0.208 105 L C 2.258 179.098 176.870 -0.050 0.000 1.077 105 L CA 1.834 56.619 54.840 -0.091 0.000 0.747 105 L CB -1.308 40.638 42.059 -0.189 0.000 0.896 105 L HN 0.218 nan 8.230 nan 0.000 0.432 106 T N -0.289 114.249 114.554 -0.025 0.000 2.684 106 T HA -0.229 4.123 4.350 0.004 0.000 0.267 106 T C 2.139 176.834 174.700 -0.008 0.000 1.036 106 T CA 2.195 64.291 62.100 -0.007 0.000 1.148 106 T CB -0.313 68.560 68.868 0.008 0.000 0.863 106 T HN 0.471 nan 8.240 nan 0.000 0.436 107 K N 0.665 121.060 120.400 -0.008 0.000 2.211 107 K HA 0.297 4.619 4.320 0.004 0.000 0.203 107 K C 2.197 178.792 176.600 -0.008 0.000 1.050 107 K CA 1.719 58.002 56.287 -0.006 0.000 0.945 107 K CB -1.261 31.237 32.500 -0.004 0.000 0.732 107 K HN 0.589 nan 8.250 nan 0.000 0.451 108 M N -0.223 119.369 119.600 -0.013 0.000 2.414 108 M HA 0.520 5.002 4.480 0.004 0.000 0.251 108 M C 0.799 177.090 176.300 -0.015 0.000 1.116 108 M CA 0.427 55.719 55.300 -0.013 0.000 1.056 108 M CB -0.168 32.425 32.600 -0.013 0.000 1.388 108 M HN 0.244 nan 8.290 nan 0.000 0.487 109 I N 2.137 122.695 120.570 -0.020 0.000 2.439 109 I HA 0.379 4.551 4.170 0.004 0.000 0.283 109 I C 0.586 176.696 176.117 -0.011 0.000 1.023 109 I CA -1.097 60.191 61.300 -0.019 0.000 1.100 109 I CB 1.504 39.483 38.000 -0.035 0.000 1.238 109 I HN 0.336 nan 8.210 nan 0.000 0.445 110 K N 4.342 124.739 120.400 -0.006 0.000 2.437 110 K HA 0.359 4.681 4.320 0.004 0.000 0.277 110 K C 1.172 177.772 176.600 0.000 0.000 1.073 110 K CA 0.625 56.911 56.287 -0.002 0.000 1.105 110 K CB -0.487 32.013 32.500 -0.001 0.000 0.881 110 K HN 1.156 nan 8.250 nan 0.000 0.475 111 G N 0.132 108.934 108.800 0.003 0.000 2.176 111 G HA2 0.099 4.061 3.960 0.004 0.000 0.253 111 G HA3 0.099 4.061 3.960 0.004 0.000 0.253 111 G C 0.601 175.506 174.900 0.009 0.000 0.979 111 G CA 0.506 45.610 45.100 0.007 0.000 0.641 111 G HN 2.130 nan 8.290 nan 0.000 0.530 112 A N 0.719 123.541 122.820 0.004 0.000 2.488 112 A HA 0.625 4.947 4.320 0.004 0.000 0.249 112 A C 1.055 178.651 177.584 0.020 0.000 1.083 112 A CA 1.502 53.543 52.037 0.006 0.000 0.768 112 A CB 0.161 19.154 19.000 -0.013 0.000 1.017 112 A HN 1.705 nan 8.150 nan 0.000 0.496 113 T N 1.387 115.962 114.554 0.035 0.000 3.585 113 T HA 0.493 4.845 4.350 0.004 0.000 0.252 113 T C -2.175 172.568 174.700 0.071 0.000 1.382 113 T CA -1.040 61.087 62.100 0.044 0.000 1.584 113 T CB 0.108 68.996 68.868 0.033 0.000 0.892 113 T HN 0.574 nan 8.240 nan 0.000 0.671 114 P HA 0.410 nan 4.420 nan 0.000 0.274 114 P C -2.456 174.901 177.300 0.095 0.000 1.246 114 P CA -1.107 62.098 63.100 0.176 0.000 0.795 114 P CB 0.197 32.092 31.700 0.325 0.000 1.006 115 P HA 0.224 nan 4.420 nan 0.000 0.276 115 P C -0.208 177.027 177.300 -0.109 0.000 1.261 115 P CA -0.364 62.686 63.100 -0.083 0.000 0.800 115 P CB 0.639 32.254 31.700 -0.142 0.000 1.066 116 R N 0.728 121.134 120.500 -0.156 0.000 2.490 116 R HA 0.382 4.724 4.340 0.004 0.000 0.278 116 R C 0.220 176.435 176.300 -0.142 0.000 1.069 116 R CA -0.322 55.696 56.100 -0.135 0.000 1.080 116 R CB -0.219 29.992 30.300 -0.148 0.000 1.030 116 R HN 0.531 nan 8.270 nan 0.000 0.491 117 L N 3.379 124.548 121.223 -0.090 0.000 3.165 117 L HA 0.374 4.716 4.340 0.004 0.000 0.327 117 L C -0.016 176.855 176.870 0.001 0.000 1.294 117 L CA -0.255 54.569 54.840 -0.026 0.000 0.838 117 L CB 0.358 42.390 42.059 -0.045 0.000 1.274 117 L HN 0.456 nan 8.230 nan 0.000 0.590 118 I N 1.746 122.302 120.570 -0.024 0.000 2.826 118 I HA 0.078 4.250 4.170 0.004 0.000 0.295 118 I C 0.790 176.918 176.117 0.018 0.000 1.213 118 I CA 0.685 61.977 61.300 -0.014 0.000 1.436 118 I CB 0.651 38.631 38.000 -0.034 0.000 1.348 118 I HN 0.325 nan 8.210 nan 0.000 0.570 119 A N 7.556 130.389 122.820 0.022 0.000 2.422 119 A HA 0.770 5.092 4.320 0.004 0.000 0.302 119 A C -0.856 176.746 177.584 0.031 0.000 1.041 119 A CA -0.778 51.285 52.037 0.044 0.000 0.708 119 A CB 1.384 20.419 19.000 0.059 0.000 1.257 119 A HN 0.719 nan 8.150 nan 0.000 0.414 120 K N 1.916 122.339 120.400 0.038 0.000 2.469 120 K HA 0.767 5.089 4.320 0.004 0.000 0.254 120 K C -3.214 173.409 176.600 0.037 0.000 0.939 120 K CA -1.990 54.313 56.287 0.027 0.000 0.812 120 K CB 2.771 35.281 32.500 0.016 0.000 1.301 120 K HN 0.345 nan 8.250 nan 0.000 0.433 121 P HA -0.015 nan 4.420 nan 0.000 0.276 121 P C 0.461 177.776 177.300 0.025 0.000 1.230 121 P CA -0.493 62.624 63.100 0.028 0.000 0.776 121 P CB 1.276 32.984 31.700 0.013 0.000 0.888 122 V N -0.744 119.189 119.914 0.032 0.000 3.485 122 V HA 0.701 4.823 4.120 0.004 0.000 0.280 122 V C 0.354 176.453 176.094 0.008 0.000 1.495 122 V CA 0.431 62.743 62.300 0.021 0.000 1.018 122 V CB -0.073 31.767 31.823 0.028 0.000 0.818 122 V HN 0.684 nan 8.190 nan 0.000 0.436 123 A N -0.181 122.645 122.820 0.009 0.000 2.564 123 A HA 0.631 4.953 4.320 0.004 0.000 0.291 123 A C 0.306 177.868 177.584 -0.035 0.000 1.102 123 A CA -0.056 51.968 52.037 -0.021 0.000 0.660 123 A CB 0.872 19.866 19.000 -0.009 0.000 1.283 123 A HN -0.050 nan 8.150 nan 0.000 0.430 124 K N -0.047 120.284 120.400 -0.115 0.000 2.211 124 K HA -0.131 4.191 4.320 0.004 0.000 0.204 124 K C 0.086 176.694 176.600 0.014 0.000 1.047 124 K CA 1.875 58.046 56.287 -0.192 0.000 0.935 124 K CB 0.017 32.172 32.500 -0.574 0.000 0.728 124 K HN 0.708 nan 8.250 nan 0.000 0.452 125 D N -1.585 118.842 120.400 0.046 0.000 2.599 125 D HA 0.209 4.851 4.640 0.004 0.000 0.249 125 D C -0.510 175.930 176.300 0.232 0.000 1.313 125 D CA -0.336 53.747 54.000 0.139 0.000 0.815 125 D CB 0.494 41.380 40.800 0.143 0.000 1.077 125 D HN 0.011 nan 8.370 nan 0.000 0.492 126 A N 0.602 123.526 122.820 0.175 0.000 2.574 126 A HA 0.701 5.023 4.320 0.004 0.000 0.297 126 A C -0.844 176.849 177.584 0.181 0.000 1.062 126 A CA -1.001 51.178 52.037 0.236 0.000 0.686 126 A CB 1.427 20.512 19.000 0.141 0.000 1.285 126 A HN 0.342 nan 8.150 nan 0.000 0.403 127 I N -1.990 118.726 120.570 0.243 0.000 3.002 127 I HA 0.818 4.990 4.170 0.004 0.000 0.310 127 I C -0.618 175.578 176.117 0.131 0.000 1.087 127 I CA -0.707 60.691 61.300 0.164 0.000 1.017 127 I CB 2.251 40.363 38.000 0.187 0.000 1.226 127 I HN 0.643 nan 8.210 nan 0.000 0.443 128 E N 3.260 123.517 120.200 0.096 0.000 2.199 128 E HA 0.550 4.902 4.350 0.004 0.000 0.269 128 E C -1.376 175.282 176.600 0.096 0.000 0.899 128 E CA -0.942 55.509 56.400 0.085 0.000 0.772 128 E CB 2.596 32.331 29.700 0.057 0.000 1.155 128 E HN 0.605 nan 8.360 nan 0.000 0.408 129 M N 2.632 122.308 119.600 0.126 0.000 2.457 129 M HA 0.346 4.828 4.480 0.004 0.000 0.300 129 M C -1.592 174.806 176.300 0.164 0.000 1.141 129 M CA -0.488 54.907 55.300 0.158 0.000 0.901 129 M CB 1.998 34.738 32.600 0.234 0.000 1.687 129 M HN 0.432 nan 8.290 nan 0.000 0.449 130 E N 3.245 123.499 120.200 0.089 0.000 2.191 130 E HA 0.215 4.567 4.350 0.004 0.000 0.263 130 E C -2.114 174.443 176.600 -0.072 0.000 0.881 130 E CA -0.622 55.788 56.400 0.016 0.000 0.757 130 E CB 1.497 31.184 29.700 -0.021 0.000 1.147 130 E HN 0.690 nan 8.360 nan 0.000 0.414 131 Y N 4.658 124.708 120.300 -0.416 0.000 2.359 131 Y HA 0.379 4.931 4.550 0.003 0.000 0.334 131 Y C -1.340 174.396 175.900 -0.273 0.000 1.058 131 Y CA -0.157 57.585 58.100 -0.595 0.000 1.244 131 Y CB 0.708 38.351 38.460 -1.361 0.000 1.187 131 Y HN 0.194 nan 8.280 nan 0.000 0.510 132 V N 6.316 125.830 119.914 -0.667 0.000 2.482 132 V HA 0.513 4.635 4.120 0.004 0.000 0.295 132 V C -0.715 175.050 176.094 -0.549 0.000 1.026 132 V CA -0.557 61.439 62.300 -0.508 0.000 0.856 132 V CB 1.349 32.985 31.823 -0.312 0.000 1.001 132 V HN 0.808 nan 8.190 nan 0.000 0.424 133 S N 3.083 118.515 115.700 -0.447 0.000 2.579 133 S HA 0.508 4.980 4.470 0.004 0.000 0.272 133 S C 0.289 174.854 174.600 -0.058 0.000 1.141 133 S CA -0.684 57.350 58.200 -0.277 0.000 0.843 133 S CB 2.163 65.052 63.200 -0.519 0.000 1.122 133 S HN 0.587 nan 8.310 nan 0.000 0.468 134 K N 1.246 121.592 120.400 -0.090 0.000 2.365 134 K HA 0.189 4.512 4.320 0.004 0.000 0.197 134 K C 0.808 177.310 176.600 -0.163 0.000 1.042 134 K CA 0.534 56.680 56.287 -0.236 0.000 0.987 134 K CB -0.016 32.336 32.500 -0.246 0.000 0.779 134 K HN 0.489 nan 8.250 nan 0.000 0.484 135 R N 0.399 120.833 120.500 -0.109 0.000 2.527 135 R HA 0.283 4.625 4.340 0.004 0.000 0.243 135 R C 0.072 176.301 176.300 -0.118 0.000 1.206 135 R CA -0.435 55.607 56.100 -0.096 0.000 1.134 135 R CB 0.585 30.857 30.300 -0.046 0.000 1.347 135 R HN -0.221 nan 8.270 nan 0.000 0.580 136 K N 1.357 121.644 120.400 -0.188 0.000 2.756 136 K HA 0.265 4.587 4.320 0.004 0.000 0.218 136 K C -1.058 175.263 176.600 -0.465 0.000 1.057 136 K CA 0.011 56.079 56.287 -0.366 0.000 1.056 136 K CB 0.625 32.880 32.500 -0.407 0.000 1.235 136 K HN 0.443 nan 8.250 nan 0.000 0.547 137 M N 4.259 123.628 119.600 -0.384 0.000 2.944 137 M HA 0.192 4.674 4.480 0.004 0.000 0.235 137 M C -0.180 175.891 176.300 -0.382 0.000 1.188 137 M CA -0.485 54.542 55.300 -0.456 0.000 0.688 137 M CB 0.476 32.839 32.600 -0.394 0.000 1.406 137 M HN 0.523 nan 8.290 nan 0.000 0.479 138 Y N 0.590 120.733 120.300 -0.261 0.000 2.097 138 Y HA -0.264 4.289 4.550 0.005 0.000 0.282 138 Y C 2.092 177.958 175.900 -0.058 0.000 1.152 138 Y CA 0.882 58.857 58.100 -0.208 0.000 1.136 138 Y CB 0.042 38.457 38.460 -0.076 0.000 0.975 138 Y HN 0.501 nan 8.280 nan 0.000 0.498 139 D N -0.797 119.693 120.400 0.151 0.000 2.144 139 D HA -0.205 4.437 4.640 0.004 0.000 0.200 139 D C 1.790 178.202 176.300 0.187 0.000 0.978 139 D CA 1.270 55.368 54.000 0.164 0.000 0.833 139 D CB -0.473 40.447 40.800 0.200 0.000 0.961 139 D HN 0.346 nan 8.370 nan 0.000 0.470 140 Y N 1.273 121.583 120.300 0.018 0.000 2.128 140 Y HA -0.270 4.282 4.550 0.003 0.000 0.284 140 Y C 2.164 178.106 175.900 0.071 0.000 1.154 140 Y CA 1.124 59.261 58.100 0.062 0.000 1.149 140 Y CB -0.796 37.588 38.460 -0.127 0.000 0.976 140 Y HN -0.094 nan 8.280 nan 0.000 0.505 141 F N 0.201 120.027 119.950 -0.207 0.000 2.065 141 F HA -0.289 4.240 4.527 0.003 0.000 0.298 141 F C 1.983 177.688 175.800 -0.158 0.000 1.112 141 F CA 2.078 59.915 58.000 -0.272 0.000 1.212 141 F CB -0.806 37.910 39.000 -0.474 0.000 0.975 141 F HN 0.062 nan 8.300 nan 0.000 0.476 142 L N -0.006 121.092 121.223 -0.209 0.000 2.046 142 L HA -0.130 4.212 4.340 0.004 0.000 0.208 142 L C 2.838 179.583 176.870 -0.209 0.000 1.077 142 L CA 1.345 56.024 54.840 -0.268 0.000 0.747 142 L CB -1.582 40.450 42.059 -0.045 0.000 0.896 142 L HN 0.380 nan 8.230 nan 0.000 0.432 143 G N -0.009 108.726 108.800 -0.108 0.000 2.422 143 G HA2 -0.193 3.769 3.960 0.004 0.000 0.218 143 G HA3 -0.193 3.769 3.960 0.004 0.000 0.218 143 G C 1.641 176.476 174.900 -0.108 0.000 1.146 143 G CA 0.458 45.523 45.100 -0.059 0.000 0.769 143 G HN 0.213 nan 8.290 nan 0.000 0.547 144 L N 0.068 121.165 121.223 -0.209 0.000 2.046 144 L HA -0.044 4.298 4.340 0.004 0.000 0.208 144 L C 2.844 179.674 176.870 -0.066 0.000 1.077 144 L CA 0.772 55.522 54.840 -0.151 0.000 0.747 144 L CB -0.348 41.582 42.059 -0.215 0.000 0.896 144 L HN 0.198 nan 8.230 nan 0.000 0.432 145 I N -0.313 120.143 120.570 -0.190 0.000 2.179 145 I HA -0.289 3.884 4.170 0.004 0.000 0.242 145 I C 2.443 178.529 176.117 -0.051 0.000 1.088 145 I CA 1.420 62.641 61.300 -0.132 0.000 1.357 145 I CB -0.317 37.504 38.000 -0.299 0.000 1.051 145 I HN 0.277 nan 8.210 nan 0.000 0.409 146 E N 0.775 120.929 120.200 -0.076 0.000 2.077 146 E HA -0.176 4.176 4.350 0.004 0.000 0.193 146 E C 2.312 178.921 176.600 0.015 0.000 0.989 146 E CA 1.236 57.616 56.400 -0.033 0.000 0.800 146 E CB -0.377 29.300 29.700 -0.038 0.000 0.746 146 E HN 0.600 nan 8.360 nan 0.000 0.452 147 G N 0.452 109.264 108.800 0.021 0.000 2.432 147 G HA2 -0.267 3.695 3.960 0.004 0.000 0.219 147 G HA3 -0.267 3.695 3.960 0.004 0.000 0.219 147 G C 1.669 176.643 174.900 0.122 0.000 1.135 147 G CA 0.893 46.024 45.100 0.051 0.000 0.767 147 G HN 0.156 nan 8.290 nan 0.000 0.550 148 S N 0.328 116.127 115.700 0.166 0.000 2.383 148 S HA -0.112 4.360 4.470 0.004 0.000 0.227 148 S C 2.572 177.378 174.600 0.343 0.000 1.026 148 S CA 1.305 59.675 58.200 0.283 0.000 0.981 148 S CB -0.276 63.128 63.200 0.340 0.000 0.818 148 S HN 0.472 nan 8.310 nan 0.000 0.472 149 S N 1.557 117.375 115.700 0.197 0.000 2.370 149 S HA -0.171 4.301 4.470 0.004 0.000 0.226 149 S C 1.906 176.597 174.600 0.150 0.000 1.033 149 S CA 1.622 59.913 58.200 0.151 0.000 1.011 149 S CB -0.281 62.941 63.200 0.037 0.000 0.852 149 S HN 0.519 nan 8.310 nan 0.000 0.457 150 K N -0.719 119.750 120.400 0.115 0.000 2.057 150 K HA -0.101 4.221 4.320 0.004 0.000 0.206 150 K C 2.003 178.642 176.600 0.066 0.000 1.050 150 K CA 1.503 57.833 56.287 0.071 0.000 0.935 150 K CB -0.457 32.070 32.500 0.045 0.000 0.715 150 K HN 0.468 nan 8.250 nan 0.000 0.439 151 F N 0.639 120.559 119.950 -0.050 0.000 2.134 151 F HA -0.135 4.396 4.527 0.005 0.000 0.299 151 F C 1.442 177.103 175.800 -0.230 0.000 1.097 151 F CA 1.500 59.387 58.000 -0.188 0.000 1.264 151 F CB -0.215 38.597 39.000 -0.313 0.000 1.001 151 F HN -0.029 nan 8.300 nan 0.000 0.479 152 F N 0.648 120.616 119.950 0.031 0.000 2.748 152 F HA 0.100 4.629 4.527 0.003 0.000 0.299 152 F C 1.042 176.800 175.800 -0.071 0.000 1.154 152 F CA 0.579 58.553 58.000 -0.044 0.000 1.446 152 F CB -0.447 38.615 39.000 0.104 0.000 1.112 152 F HN -0.161 nan 8.300 nan 0.000 0.584 153 K N 1.164 121.598 120.400 0.058 0.000 3.096 153 K HA -0.228 4.094 4.320 0.004 0.000 0.266 153 K C -0.836 175.815 176.600 0.085 0.000 1.043 153 K CA 0.574 56.880 56.287 0.032 0.000 0.758 153 K CB -1.677 30.805 32.500 -0.030 0.000 1.260 153 K HN 0.433 nan 8.250 nan 0.000 0.481 154 E N 0.818 121.096 120.200 0.130 0.000 2.218 154 E HA 0.187 4.539 4.350 0.004 0.000 0.263 154 E C -0.797 175.855 176.600 0.086 0.000 0.879 154 E CA -0.708 55.772 56.400 0.134 0.000 0.762 154 E CB 1.643 31.467 29.700 0.206 0.000 1.166 154 E HN 0.135 nan 8.360 nan 0.000 0.415 155 E N 3.317 123.554 120.200 0.061 0.000 2.316 155 E HA 0.284 4.636 4.350 0.004 0.000 0.275 155 E C -0.061 176.516 176.600 -0.038 0.000 1.029 155 E CA 0.031 56.440 56.400 0.015 0.000 0.871 155 E CB 0.788 30.500 29.700 0.021 0.000 1.022 155 E HN 0.405 nan 8.360 nan 0.000 0.418 156 I N -1.362 119.143 120.570 -0.109 0.000 3.074 156 I HA 0.565 4.737 4.170 0.004 0.000 0.310 156 I C -0.718 175.312 176.117 -0.145 0.000 1.153 156 I CA -0.961 60.203 61.300 -0.227 0.000 0.993 156 I CB 2.359 40.097 38.000 -0.437 0.000 1.237 156 I HN 0.248 nan 8.210 nan 0.000 0.443 157 S N 2.618 118.231 115.700 -0.144 0.000 2.498 157 S HA 0.654 5.126 4.470 0.004 0.000 0.317 157 S C -0.867 173.672 174.600 -0.100 0.000 1.090 157 S CA -0.465 57.682 58.200 -0.089 0.000 1.089 157 S CB 1.307 64.478 63.200 -0.048 0.000 0.997 157 S HN 0.484 nan 8.310 nan 0.000 0.470 158 V N 5.597 125.461 119.914 -0.083 0.000 2.318 158 V HA 0.414 4.536 4.120 0.004 0.000 0.271 158 V C 0.227 176.299 176.094 -0.036 0.000 1.030 158 V CA -0.608 61.649 62.300 -0.072 0.000 0.844 158 V CB 0.921 32.692 31.823 -0.086 0.000 1.015 158 V HN 0.905 nan 8.190 nan 0.000 0.460 159 E N 4.069 124.257 120.200 -0.019 0.000 2.109 159 E HA 0.278 4.630 4.350 0.004 0.000 0.278 159 E C -0.195 176.409 176.600 0.007 0.000 0.954 159 E CA -0.498 55.899 56.400 -0.006 0.000 0.779 159 E CB 1.010 30.709 29.700 -0.002 0.000 1.093 159 E HN 0.766 nan 8.360 nan 0.000 0.401 160 E N 3.665 123.867 120.200 0.004 0.000 2.290 160 E HA 0.079 4.431 4.350 0.004 0.000 0.277 160 E C -0.032 176.566 176.600 -0.004 0.000 1.035 160 E CA -0.253 56.151 56.400 0.006 0.000 0.873 160 E CB 1.113 30.807 29.700 -0.011 0.000 1.029 160 E HN 0.465 nan 8.360 nan 0.000 0.419 161 V N 3.943 123.858 119.914 0.001 0.000 2.908 161 V HA 0.138 4.260 4.120 0.004 0.000 0.240 161 V C 0.099 176.184 176.094 -0.014 0.000 1.117 161 V CA 0.633 62.932 62.300 -0.002 0.000 1.133 161 V CB 0.178 32.006 31.823 0.009 0.000 0.857 161 V HN 0.643 nan 8.190 nan 0.000 0.478 162 E N -0.240 119.946 120.200 -0.023 0.000 2.356 162 E HA 0.665 5.017 4.350 0.004 0.000 0.275 162 E C -0.806 175.748 176.600 -0.077 0.000 0.904 162 E CA -0.653 55.724 56.400 -0.037 0.000 0.757 162 E CB 3.066 32.753 29.700 -0.021 0.000 1.232 162 E HN 0.129 nan 8.360 nan 0.000 0.442 163 R N 1.228 121.668 120.500 -0.099 0.000 2.584 163 R HA 0.734 5.077 4.340 0.004 0.000 0.276 163 R C -1.238 175.013 176.300 -0.082 0.000 1.046 163 R CA -0.419 55.569 56.100 -0.186 0.000 0.906 163 R CB 1.887 31.988 30.300 -0.332 0.000 1.215 163 R HN 0.711 nan 8.270 nan 0.000 0.449 164 G N 2.059 110.859 108.800 -0.000 0.000 2.325 164 G HA2 0.144 4.106 3.960 0.004 0.000 0.297 164 G HA3 0.144 4.106 3.960 0.004 0.000 0.297 164 G C -1.834 173.148 174.900 0.138 0.000 1.448 164 G CA -0.893 44.251 45.100 0.073 0.000 0.838 164 G HN 0.491 nan 8.290 nan 0.000 0.579 165 E N -0.008 120.261 120.200 0.114 0.000 2.179 165 E HA 0.668 5.021 4.350 0.004 0.000 0.275 165 E C 0.020 176.666 176.600 0.076 0.000 0.945 165 E CA -0.610 55.851 56.400 0.103 0.000 0.792 165 E CB 1.743 31.488 29.700 0.076 0.000 1.125 165 E HN 0.766 nan 8.360 nan 0.000 0.397 166 K N 1.950 122.406 120.400 0.094 0.000 2.615 166 K HA 0.289 4.611 4.320 0.004 0.000 0.249 166 K C -0.685 175.994 176.600 0.131 0.000 0.977 166 K CA -0.804 55.535 56.287 0.085 0.000 0.833 166 K CB 0.679 33.219 32.500 0.067 0.000 1.208 166 K HN 0.614 nan 8.250 nan 0.000 0.443 167 D N 1.497 121.951 120.400 0.090 0.000 2.723 167 D HA -0.192 4.450 4.640 0.004 0.000 0.236 167 D C 1.080 177.434 176.300 0.090 0.000 1.138 167 D CA 2.890 56.952 54.000 0.105 0.000 0.676 167 D CB -1.335 39.553 40.800 0.147 0.000 1.069 167 D HN 2.073 nan 8.370 nan 0.000 0.430 168 G N -1.481 107.300 108.800 -0.032 0.000 2.217 168 G HA2 -0.316 3.646 3.960 0.004 0.000 0.246 168 G HA3 -0.316 3.646 3.960 0.004 0.000 0.246 168 G C 0.158 174.806 174.900 -0.419 0.000 0.990 168 G CA 0.107 45.055 45.100 -0.253 0.000 0.627 168 G HN 0.383 nan 8.290 nan 0.000 0.522 169 F N 2.138 122.059 119.950 -0.048 0.000 2.436 169 F HA 0.676 5.205 4.527 0.003 0.000 0.340 169 F C 0.780 176.551 175.800 -0.048 0.000 1.113 169 F CA -0.684 57.272 58.000 -0.073 0.000 1.022 169 F CB 2.127 41.074 39.000 -0.090 0.000 1.128 169 F HN -0.013 nan 8.300 nan 0.000 0.466 170 S N 3.753 119.508 115.700 0.091 0.000 2.548 170 S HA 0.555 5.027 4.470 0.004 0.000 0.277 170 S C -0.147 174.546 174.600 0.155 0.000 1.315 170 S CA -0.677 57.604 58.200 0.135 0.000 1.050 170 S CB 0.572 63.777 63.200 0.009 0.000 0.918 170 S HN 0.490 nan 8.310 nan 0.000 0.497 171 R N 1.735 122.394 120.500 0.265 0.000 2.574 171 R HA 0.544 4.887 4.340 0.004 0.000 0.288 171 R C -1.538 174.861 176.300 0.164 0.000 1.004 171 R CA -0.608 55.577 56.100 0.142 0.000 0.895 171 R CB 1.802 32.130 30.300 0.047 0.000 1.191 171 R HN 0.527 nan 8.270 nan 0.000 0.444 172 L N 2.668 123.965 121.223 0.123 0.000 2.482 172 L HA 0.443 4.785 4.340 0.004 0.000 0.269 172 L C -1.205 175.669 176.870 0.007 0.000 0.967 172 L CA -0.582 54.255 54.840 -0.006 0.000 0.851 172 L CB 1.648 43.677 42.059 -0.049 0.000 1.242 172 L HN 0.521 nan 8.230 nan 0.000 0.404 173 K N 5.002 125.412 120.400 0.016 0.000 2.213 173 K HA 0.652 4.975 4.320 0.004 0.000 0.270 173 K C -1.065 175.585 176.600 0.083 0.000 1.002 173 K CA -0.618 55.699 56.287 0.050 0.000 0.868 173 K CB 1.570 34.083 32.500 0.022 0.000 1.093 173 K HN 0.464 nan 8.250 nan 0.000 0.454 174 V N 1.148 121.146 119.914 0.139 0.000 2.715 174 V HA 0.617 4.739 4.120 0.004 0.000 0.310 174 V C -0.772 175.371 176.094 0.082 0.000 1.054 174 V CA -1.167 61.202 62.300 0.114 0.000 0.928 174 V CB 1.636 33.547 31.823 0.148 0.000 1.007 174 V HN 0.858 nan 8.190 nan 0.000 0.437 175 R N 3.055 123.585 120.500 0.050 0.000 2.310 175 R HA 0.694 5.036 4.340 0.004 0.000 0.324 175 R C -1.295 175.020 176.300 0.024 0.000 0.955 175 R CA -0.655 55.472 56.100 0.046 0.000 0.830 175 R CB 1.168 31.488 30.300 0.035 0.000 1.154 175 R HN 0.891 nan 8.270 nan 0.000 0.458 176 I N 4.689 125.280 120.570 0.034 0.000 2.328 176 I HA 0.260 4.432 4.170 0.004 0.000 0.287 176 I C -0.078 176.025 176.117 -0.024 0.000 1.012 176 I CA -0.511 60.756 61.300 -0.054 0.000 1.195 176 I CB 1.539 39.477 38.000 -0.102 0.000 1.350 176 I HN 0.387 nan 8.210 nan 0.000 0.464 177 K N 6.703 127.057 120.400 -0.076 0.000 2.213 177 K HA 0.485 4.807 4.320 0.004 0.000 0.270 177 K C -1.251 175.319 176.600 -0.050 0.000 1.002 177 K CA -0.516 55.794 56.287 0.037 0.000 0.868 177 K CB 0.862 33.379 32.500 0.029 0.000 1.093 177 K HN 0.247 nan 8.250 nan 0.000 0.454 178 F N 3.518 123.488 119.950 0.033 0.000 2.404 178 F HA 0.206 4.735 4.527 0.003 0.000 0.345 178 F C 1.391 177.215 175.800 0.039 0.000 1.110 178 F CA -0.727 57.295 58.000 0.037 0.000 1.130 178 F CB 1.405 40.430 39.000 0.042 0.000 1.129 178 F HN 0.588 nan 8.300 nan 0.000 0.500 179 K N 1.667 122.167 120.400 0.166 0.000 2.032 179 K HA -0.128 4.194 4.320 0.004 0.000 0.209 179 K C 0.021 176.703 176.600 0.137 0.000 1.048 179 K CA 1.511 57.867 56.287 0.115 0.000 0.927 179 K CB -0.178 32.368 32.500 0.077 0.000 0.712 179 K HN 0.462 nan 8.250 nan 0.000 0.441 180 N N 1.867 120.666 118.700 0.166 0.000 2.422 180 N HA 0.212 4.954 4.740 0.004 0.000 0.266 180 N C -2.648 172.953 175.510 0.152 0.000 1.007 180 N CA -1.814 51.317 53.050 0.135 0.000 0.941 180 N CB 1.007 39.551 38.487 0.096 0.000 1.115 180 N HN 0.111 nan 8.380 nan 0.000 0.492 181 P HA -0.096 nan 4.420 nan 0.000 0.266 181 P C 1.087 178.445 177.300 0.098 0.000 1.180 181 P CA -0.030 63.197 63.100 0.212 0.000 0.765 181 P CB 0.706 32.657 31.700 0.419 0.000 0.806 182 V N 0.329 120.272 119.914 0.048 0.000 2.992 182 V HA 0.046 4.169 4.120 0.004 0.000 0.250 182 V C 1.106 177.196 176.094 -0.008 0.000 1.090 182 V CA 0.303 62.528 62.300 -0.125 0.000 1.101 182 V CB -1.536 30.089 31.823 -0.331 0.000 0.743 182 V HN 0.380 nan 8.190 nan 0.000 0.468 183 F N 2.152 122.048 119.950 -0.090 0.000 2.490 183 F HA 0.457 4.986 4.527 0.003 0.000 0.336 183 F C 0.402 176.175 175.800 -0.046 0.000 1.178 183 F CA -1.550 56.414 58.000 -0.060 0.000 1.301 183 F CB -0.006 38.971 39.000 -0.038 0.000 1.175 183 F HN 0.181 nan 8.300 nan 0.000 0.593 184 E N 2.451 122.461 120.200 -0.318 0.000 2.070 184 E HA 0.315 4.667 4.350 0.004 0.000 0.282 184 E C -0.473 175.800 176.600 -0.546 0.000 1.104 184 E CA -0.209 55.964 56.400 -0.378 0.000 0.876 184 E CB -0.293 29.317 29.700 -0.150 0.000 1.055 184 E HN 0.708 nan 8.360 nan 0.000 0.401 185 Y N 0.000 119.902 120.300 -0.664 0.000 2.660 185 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 185 Y CA 0.000 57.816 58.100 -0.473 0.000 1.940 185 Y CB 0.000 38.189 38.460 -0.451 0.000 1.050 185 Y HN 0.000 nan 8.280 nan 0.000 0.758