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 1vqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N 0.011 120.505 120.500 -0.011 0.000 2.832 2 R HA 0.580 4.920 4.340 -0.000 0.000 0.271 2 R C -0.075 176.214 176.300 -0.017 0.000 0.996 2 R CA -0.996 55.099 56.100 -0.009 0.000 0.977 2 R CB 1.508 31.808 30.300 0.002 0.000 1.168 2 R HN 0.416 nan 8.270 nan 0.000 0.482 3 R N 2.196 122.685 120.500 -0.018 0.000 2.623 3 R HA 0.113 4.453 4.340 -0.000 0.000 0.271 3 R C 0.650 176.936 176.300 -0.023 0.000 1.043 3 R CA -0.036 56.045 56.100 -0.031 0.000 1.083 3 R CB -0.166 30.114 30.300 -0.033 0.000 0.974 3 R HN 0.604 nan 8.270 nan 0.000 0.436 4 I N -1.113 119.433 120.570 -0.040 0.000 2.886 4 I HA 0.002 4.172 4.170 -0.000 0.000 0.299 4 I C 1.623 177.735 176.117 -0.010 0.000 1.044 4 I CA -0.580 60.713 61.300 -0.012 0.000 1.310 4 I CB 0.645 38.616 38.000 -0.048 0.000 1.441 4 I HN 0.609 nan 8.210 nan 0.000 0.578 5 Q N 2.680 122.499 119.800 0.032 0.000 2.152 5 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 5 Q C 1.905 177.861 176.000 -0.073 0.000 0.985 5 Q CA 2.416 58.238 55.803 0.031 0.000 0.863 5 Q CB -0.458 28.337 28.738 0.094 0.000 0.904 5 Q HN 1.058 nan 8.270 nan 0.000 0.422 6 G N -0.086 108.678 108.800 -0.059 0.000 2.479 6 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 6 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 6 G C 1.116 175.921 174.900 -0.159 0.000 1.115 6 G CA 0.756 45.794 45.100 -0.103 0.000 0.757 6 G HN 0.445 nan 8.290 nan 0.000 0.560 7 Q N -0.731 118.984 119.800 -0.141 0.000 2.250 7 Q HA 0.090 4.430 4.340 -0.000 0.000 0.200 7 Q C 2.781 178.664 176.000 -0.194 0.000 0.941 7 Q CA 0.272 55.991 55.803 -0.140 0.000 0.872 7 Q CB 0.067 28.749 28.738 -0.094 0.000 0.965 7 Q HN 0.196 nan 8.270 nan 0.000 0.480 8 R N 0.815 121.174 120.500 -0.234 0.000 2.092 8 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 8 R C 2.051 177.933 176.300 -0.697 0.000 1.119 8 R CA 1.160 57.088 56.100 -0.286 0.000 0.970 8 R CB -0.180 30.063 30.300 -0.096 0.000 0.864 8 R HN 0.151 nan 8.270 nan 0.000 0.440 9 R N -0.868 118.986 120.500 -1.075 0.000 2.112 9 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 9 R C 2.287 178.291 176.300 -0.493 0.000 1.137 9 R CA 1.714 57.101 56.100 -1.188 0.000 0.944 9 R CB -0.972 28.965 30.300 -0.603 0.000 0.857 9 R HN 0.421 nan 8.270 nan 0.000 0.435 10 G N 0.982 109.604 108.800 -0.297 0.000 2.475 10 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 10 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 10 G C 1.277 176.116 174.900 -0.101 0.000 1.125 10 G CA 0.690 45.699 45.100 -0.151 0.000 0.755 10 G HN 0.331 nan 8.290 nan 0.000 0.565 11 R N 0.145 120.580 120.500 -0.108 0.000 2.293 11 R HA 0.093 4.433 4.340 -0.000 0.000 0.219 11 R C 1.833 178.137 176.300 0.006 0.000 1.091 11 R CA 0.405 56.483 56.100 -0.037 0.000 1.004 11 R CB -0.278 30.012 30.300 -0.017 0.000 0.865 11 R HN 0.381 nan 8.270 nan 0.000 0.469 12 G N 2.082 110.889 108.800 0.013 0.000 2.305 12 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.287 12 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.287 12 G C 0.281 175.250 174.900 0.116 0.000 1.036 12 G CA 0.623 45.767 45.100 0.072 0.000 0.887 12 G HN 0.474 nan 8.290 nan 0.000 0.505 13 T N -2.913 111.755 114.554 0.190 0.000 2.828 13 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 13 T C 1.610 176.393 174.700 0.139 0.000 1.019 13 T CA 0.661 62.856 62.100 0.159 0.000 1.031 13 T CB 1.677 70.654 68.868 0.182 0.000 1.001 13 T HN 0.677 nan 8.240 nan 0.000 0.531 14 S N 0.743 116.477 115.700 0.056 0.000 2.378 14 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 14 S C 2.114 176.690 174.600 -0.040 0.000 1.052 14 S CA 2.349 60.554 58.200 0.009 0.000 1.084 14 S CB -1.444 61.747 63.200 -0.016 0.000 0.950 14 S HN 0.872 nan 8.310 nan 0.000 0.440 15 T N 0.583 115.058 114.554 -0.132 0.000 2.760 15 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 15 T C 1.064 175.475 174.700 -0.482 0.000 1.047 15 T CA 1.771 63.648 62.100 -0.370 0.000 1.139 15 T CB -0.423 68.069 68.868 -0.627 0.000 0.855 15 T HN 0.560 nan 8.240 nan 0.000 0.471 16 F N -0.052 119.906 119.950 0.013 0.000 2.721 16 F HA 0.350 4.877 4.527 -0.000 0.000 0.301 16 F C 1.356 177.165 175.800 0.014 0.000 1.096 16 F CA -0.557 57.453 58.000 0.017 0.000 1.308 16 F CB 0.159 39.168 39.000 0.015 0.000 1.086 16 F HN -0.219 nan 8.300 nan 0.000 0.587 17 R N 1.008 121.588 120.500 0.133 0.000 2.615 17 R HA 0.580 4.920 4.340 -0.000 0.000 0.270 17 R C 0.085 176.405 176.300 0.032 0.000 1.081 17 R CA -0.306 55.842 56.100 0.080 0.000 1.154 17 R CB 0.726 31.059 30.300 0.054 0.000 1.063 17 R HN 0.104 nan 8.270 nan 0.000 0.519 18 A N 3.209 126.034 122.820 0.008 0.000 2.340 18 A HA 0.311 4.631 4.320 -0.000 0.000 0.268 18 A C -1.952 175.503 177.584 -0.214 0.000 1.100 18 A CA -1.430 50.568 52.037 -0.065 0.000 0.803 18 A CB 0.278 19.282 19.000 0.005 0.000 1.043 18 A HN 0.560 nan 8.150 nan 0.000 0.488 19 P HA 0.082 nan 4.420 nan 0.000 0.225 19 P C 0.469 177.262 177.300 -0.845 0.000 1.768 19 P CA 0.081 62.914 63.100 -0.445 0.000 0.943 19 P CB -0.072 31.405 31.700 -0.371 0.000 1.936 20 S N 1.138 116.482 115.700 -0.592 0.000 2.387 20 S HA -0.197 4.273 4.470 -0.000 0.000 0.230 20 S C 1.779 176.224 174.600 -0.258 0.000 1.035 20 S CA 1.471 59.395 58.200 -0.460 0.000 1.014 20 S CB -1.091 62.038 63.200 -0.117 0.000 0.836 20 S HN 0.635 nan 8.310 nan 0.000 0.466 21 H N 0.469 119.448 119.070 -0.152 0.000 2.560 21 H HA 0.151 4.707 4.556 -0.000 0.000 0.283 21 H C 1.679 176.980 175.328 -0.045 0.000 1.028 21 H CA 0.848 56.855 56.048 -0.068 0.000 1.221 21 H CB -0.235 29.494 29.762 -0.055 0.000 1.363 21 H HN 0.317 nan 8.280 nan 0.000 0.594 22 R N -0.481 119.658 120.500 -0.602 0.000 2.365 22 R HA 0.177 4.517 4.340 -0.000 0.000 0.223 22 R C -0.194 176.097 176.300 -0.016 0.000 0.899 22 R CA -0.238 55.654 56.100 -0.347 0.000 1.059 22 R CB 0.551 30.564 30.300 -0.478 0.000 1.086 22 R HN 0.256 nan 8.270 nan 0.000 0.522 23 Y N 0.651 120.874 120.300 -0.128 0.000 2.326 23 Y HA 0.024 4.574 4.550 -0.000 0.000 0.333 23 Y C 1.429 177.298 175.900 -0.051 0.000 1.240 23 Y CA -0.488 57.565 58.100 -0.078 0.000 1.365 23 Y CB 1.209 39.630 38.460 -0.065 0.000 1.289 23 Y HN -0.132 nan 8.280 nan 0.000 0.548 24 K N 1.777 122.232 120.400 0.091 0.000 2.025 24 K HA 0.302 4.622 4.320 -0.000 0.000 0.211 24 K C -0.173 176.439 176.600 0.022 0.000 1.029 24 K CA 0.693 56.999 56.287 0.033 0.000 0.948 24 K CB 0.080 32.575 32.500 -0.009 0.000 0.768 24 K HN 0.641 nan 8.250 nan 0.000 0.446 25 A N 1.662 124.473 122.820 -0.015 0.000 2.609 25 A HA 0.230 4.550 4.320 -0.000 0.000 0.291 25 A C -1.956 175.602 177.584 -0.045 0.000 1.096 25 A CA -0.820 51.208 52.037 -0.014 0.000 0.684 25 A CB 1.204 20.199 19.000 -0.008 0.000 1.282 25 A HN 0.410 nan 8.150 nan 0.000 0.412 26 D N 1.749 122.126 120.400 -0.037 0.000 2.500 26 D HA 0.237 4.877 4.640 -0.000 0.000 0.219 26 D C -0.132 176.126 176.300 -0.070 0.000 1.137 26 D CA -0.308 53.656 54.000 -0.059 0.000 0.946 26 D CB 0.045 40.817 40.800 -0.046 0.000 1.022 26 D HN 0.490 nan 8.370 nan 0.000 0.518 27 L N 1.495 122.669 121.223 -0.082 0.000 5.201 27 L HA -0.068 4.272 4.340 -0.000 0.000 0.263 27 L C 0.664 177.452 176.870 -0.137 0.000 1.614 27 L CA 0.702 55.492 54.840 -0.083 0.000 0.952 27 L CB -1.229 40.781 42.059 -0.083 0.000 1.426 27 L HN 0.206 nan 8.230 nan 0.000 0.409 28 E N 0.237 120.363 120.200 -0.123 0.000 2.266 28 E HA 0.244 4.594 4.350 -0.000 0.000 0.277 28 E C -0.049 176.479 176.600 -0.120 0.000 1.018 28 E CA -0.948 55.346 56.400 -0.177 0.000 0.840 28 E CB 1.011 30.644 29.700 -0.111 0.000 1.082 28 E HN 0.288 nan 8.360 nan 0.000 0.395 29 H N 1.896 120.950 119.070 -0.026 0.000 2.998 29 H HA 0.001 4.557 4.556 -0.000 0.000 0.353 29 H C 0.547 175.840 175.328 -0.059 0.000 1.099 29 H CA 0.663 56.696 56.048 -0.026 0.000 1.393 29 H CB 0.334 30.083 29.762 -0.021 0.000 1.343 29 H HN 0.245 nan 8.280 nan 0.000 0.609 30 R N 1.517 122.044 120.500 0.044 0.000 2.641 30 R HA 0.116 4.456 4.340 -0.000 0.000 0.269 30 R C 0.107 176.364 176.300 -0.072 0.000 1.074 30 R CA -0.255 55.779 56.100 -0.109 0.000 1.133 30 R CB 0.641 30.738 30.300 -0.339 0.000 1.029 30 R HN 0.494 nan 8.270 nan 0.000 0.488 31 K N 1.517 121.862 120.400 -0.091 0.000 2.234 31 K HA 0.285 4.605 4.320 -0.000 0.000 0.277 31 K C -0.912 175.640 176.600 -0.080 0.000 1.038 31 K CA -0.423 55.827 56.287 -0.062 0.000 0.888 31 K CB 1.731 34.203 32.500 -0.048 0.000 1.091 31 K HN 0.181 nan 8.250 nan 0.000 0.467 32 V N 3.367 123.244 119.914 -0.062 0.000 2.513 32 V HA 0.077 4.197 4.120 -0.000 0.000 0.299 32 V C 0.656 176.729 176.094 -0.036 0.000 1.035 32 V CA -0.638 61.629 62.300 -0.056 0.000 0.889 32 V CB 1.655 33.449 31.823 -0.049 0.000 0.988 32 V HN 0.725 nan 8.190 nan 0.000 0.440 33 E N 1.698 121.880 120.200 -0.030 0.000 2.038 33 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 33 E C 0.644 177.234 176.600 -0.016 0.000 1.000 33 E CA 1.567 57.954 56.400 -0.021 0.000 0.803 33 E CB 0.082 29.772 29.700 -0.017 0.000 0.750 33 E HN 0.812 nan 8.360 nan 0.000 0.448 34 D N -5.160 115.231 120.400 -0.014 0.000 3.205 34 D HA 0.109 4.749 4.640 -0.000 0.000 0.345 34 D C 0.645 176.942 176.300 -0.006 0.000 1.465 34 D CA 0.550 54.544 54.000 -0.010 0.000 0.782 34 D CB -0.218 40.577 40.800 -0.007 0.000 1.372 34 D HN 0.241 nan 8.370 nan 0.000 0.479 35 G N 1.030 109.828 108.800 -0.002 0.000 2.562 35 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.241 35 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.241 35 G C 0.644 175.547 174.900 0.005 0.000 1.120 35 G CA 1.818 46.919 45.100 0.002 0.000 0.673 35 G HN 1.550 nan 8.290 nan 0.000 0.519 36 D N -2.197 118.206 120.400 0.004 0.000 2.876 36 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 36 D C 1.365 177.679 176.300 0.024 0.000 1.014 36 D CA 2.331 56.338 54.000 0.011 0.000 1.012 36 D CB -1.796 39.010 40.800 0.011 0.000 1.080 36 D HN 1.834 nan 8.370 nan 0.000 0.438 37 V N -1.054 118.872 119.914 0.020 0.000 3.377 37 V HA 0.201 4.321 4.120 -0.000 0.000 0.290 37 V C 0.710 176.832 176.094 0.047 0.000 1.188 37 V CA 0.082 62.399 62.300 0.029 0.000 1.265 37 V CB -0.863 30.973 31.823 0.020 0.000 1.011 37 V HN 0.302 nan 8.190 nan 0.000 0.440 38 I N 1.948 122.556 120.570 0.064 0.000 2.382 38 I HA 0.838 5.008 4.170 -0.000 0.000 0.286 38 I C 0.220 176.460 176.117 0.206 0.000 1.002 38 I CA -0.426 60.946 61.300 0.121 0.000 1.135 38 I CB 0.999 39.034 38.000 0.059 0.000 1.288 38 I HN 0.430 nan 8.210 nan 0.000 0.448 39 A N 4.451 127.411 122.820 0.233 0.000 2.515 39 A HA 0.999 5.319 4.320 -0.000 0.000 0.296 39 A C -0.351 177.263 177.584 0.050 0.000 1.094 39 A CA -0.452 51.674 52.037 0.148 0.000 0.718 39 A CB 2.154 21.185 19.000 0.052 0.000 1.307 39 A HN 0.776 nan 8.150 nan 0.000 0.408 40 G N -0.760 107.876 108.800 -0.274 0.000 2.708 40 G HA2 0.641 4.601 3.960 -0.000 0.000 0.289 40 G HA3 0.641 4.601 3.960 -0.000 0.000 0.289 40 G C -1.193 173.489 174.900 -0.364 0.000 1.416 40 G CA -0.388 44.389 45.100 -0.538 0.000 0.829 40 G HN 0.807 nan 8.290 nan 0.000 0.480 41 T N 0.401 114.779 114.554 -0.294 0.000 2.824 41 T HA 0.431 4.781 4.350 -0.000 0.000 0.282 41 T C 0.048 174.647 174.700 -0.167 0.000 0.993 41 T CA -0.333 61.658 62.100 -0.182 0.000 0.967 41 T CB 1.771 70.573 68.868 -0.109 0.000 0.960 41 T HN 0.452 nan 8.240 nan 0.000 0.441 42 V N 4.321 124.159 119.914 -0.127 0.000 2.434 42 V HA -0.000 4.120 4.120 -0.000 0.000 0.281 42 V C 1.276 177.331 176.094 -0.065 0.000 1.005 42 V CA 0.380 62.625 62.300 -0.091 0.000 1.089 42 V CB 0.282 32.068 31.823 -0.063 0.000 0.978 42 V HN 0.850 nan 8.190 nan 0.000 0.474 43 V N 3.374 123.253 119.914 -0.057 0.000 3.354 43 V HA 0.189 4.309 4.120 -0.000 0.000 0.258 43 V C 0.395 176.475 176.094 -0.023 0.000 1.159 43 V CA 1.059 63.336 62.300 -0.037 0.000 1.125 43 V CB 0.012 31.816 31.823 -0.032 0.000 0.774 43 V HN 1.066 nan 8.190 nan 0.000 0.464 44 D N -1.774 118.613 120.400 -0.020 0.000 2.783 44 D HA 0.277 4.917 4.640 -0.000 0.000 0.253 44 D C -1.818 174.478 176.300 -0.007 0.000 1.206 44 D CA -0.474 53.519 54.000 -0.010 0.000 0.740 44 D CB 1.222 42.020 40.800 -0.004 0.000 1.313 44 D HN -0.179 nan 8.370 nan 0.000 0.427 45 I N 2.135 122.705 120.570 -0.001 0.000 2.404 45 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 45 I C 0.199 176.325 176.117 0.015 0.000 0.992 45 I CA -0.412 60.891 61.300 0.004 0.000 1.149 45 I CB 1.196 39.199 38.000 0.004 0.000 1.315 45 I HN 0.420 nan 8.210 nan 0.000 0.446 46 E N 3.094 123.305 120.200 0.019 0.000 2.378 46 E HA 0.376 4.726 4.350 -0.000 0.000 0.265 46 E C -1.247 175.389 176.600 0.060 0.000 0.932 46 E CA -0.927 55.496 56.400 0.039 0.000 0.795 46 E CB 2.364 32.080 29.700 0.026 0.000 1.296 46 E HN 0.502 nan 8.360 nan 0.000 0.438 47 H N 0.619 119.680 119.070 -0.015 0.000 2.502 47 H HA 0.156 4.712 4.556 -0.000 0.000 0.327 47 H C -1.170 174.142 175.328 -0.026 0.000 1.099 47 H CA -0.315 55.721 56.048 -0.020 0.000 1.323 47 H CB 0.967 30.720 29.762 -0.015 0.000 1.450 47 H HN 0.244 nan 8.280 nan 0.000 0.502 48 D N 5.664 125.698 120.400 -0.610 0.000 2.412 48 D HA 0.185 4.825 4.640 -0.000 0.000 0.224 48 D C -1.894 174.014 176.300 -0.653 0.000 1.093 48 D CA -2.545 51.174 54.000 -0.468 0.000 0.850 48 D CB 1.653 42.270 40.800 -0.306 0.000 1.046 48 D HN 0.406 nan 8.370 nan 0.000 0.507 49 P HA -0.117 nan 4.420 nan 0.000 0.216 49 P C 0.887 178.079 177.300 -0.181 0.000 1.150 49 P CA 1.223 64.244 63.100 -0.132 0.000 0.843 49 P CB 0.279 32.039 31.700 0.101 0.000 0.787 50 A N -0.877 121.640 122.820 -0.506 0.000 2.167 50 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 50 A C 1.866 179.242 177.584 -0.347 0.000 1.151 50 A CA 1.009 52.604 52.037 -0.737 0.000 0.735 50 A CB -0.544 17.590 19.000 -1.443 0.000 0.802 50 A HN 0.141 nan 8.150 nan 0.000 0.467 51 R N -1.758 118.576 120.500 -0.277 0.000 2.541 51 R HA 0.218 4.558 4.340 -0.000 0.000 0.332 51 R C 0.098 176.327 176.300 -0.119 0.000 0.951 51 R CA 0.498 56.495 56.100 -0.171 0.000 1.136 51 R CB 0.423 30.624 30.300 -0.166 0.000 1.449 51 R HN 0.241 nan 8.270 nan 0.000 0.531 52 S N 0.514 116.130 115.700 -0.140 0.000 3.614 52 S HA -0.209 4.261 4.470 -0.000 0.000 0.360 52 S C -0.247 174.341 174.600 -0.020 0.000 1.023 52 S CA 0.805 58.999 58.200 -0.010 0.000 1.114 52 S CB -1.044 62.190 63.200 0.057 0.000 0.907 52 S HN 0.631 nan 8.310 nan 0.000 0.470 53 A N 0.617 123.368 122.820 -0.115 0.000 2.594 53 A HA 0.896 5.216 4.320 -0.000 0.000 0.291 53 A C -2.948 174.589 177.584 -0.078 0.000 1.105 53 A CA -1.640 50.363 52.037 -0.057 0.000 0.694 53 A CB 1.478 20.442 19.000 -0.059 0.000 1.291 53 A HN 0.142 nan 8.150 nan 0.000 0.410 54 P HA 0.532 nan 4.420 nan 0.000 0.281 54 P C -0.869 176.409 177.300 -0.036 0.000 1.249 54 P CA -0.191 62.902 63.100 -0.013 0.000 0.810 54 P CB 1.575 33.283 31.700 0.014 0.000 1.008 55 V N 1.016 120.911 119.914 -0.031 0.000 2.925 55 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 55 V C -0.376 175.710 176.094 -0.012 0.000 1.104 55 V CA -0.885 61.397 62.300 -0.030 0.000 0.954 55 V CB 2.179 33.971 31.823 -0.052 0.000 1.022 55 V HN 0.781 nan 8.190 nan 0.000 0.427 56 A N 2.973 125.790 122.820 -0.006 0.000 2.318 56 A HA 0.892 5.212 4.320 -0.000 0.000 0.324 56 A C -0.004 177.580 177.584 -0.001 0.000 1.170 56 A CA -0.194 51.840 52.037 -0.005 0.000 0.810 56 A CB 1.231 20.225 19.000 -0.009 0.000 1.198 56 A HN 1.404 nan 8.150 nan 0.000 0.484 57 A N 2.388 125.205 122.820 -0.005 0.000 2.309 57 A HA 0.578 4.898 4.320 -0.000 0.000 0.290 57 A C -0.277 177.291 177.584 -0.026 0.000 1.206 57 A CA -0.207 51.831 52.037 0.001 0.000 0.850 57 A CB 0.042 19.044 19.000 0.003 0.000 1.118 57 A HN 1.000 nan 8.150 nan 0.000 0.523 58 V N 3.268 123.165 119.914 -0.027 0.000 2.555 58 V HA 0.320 4.440 4.120 -0.000 0.000 0.302 58 V C 0.027 176.032 176.094 -0.148 0.000 1.038 58 V CA -0.600 61.608 62.300 -0.154 0.000 0.887 58 V CB 1.765 33.409 31.823 -0.298 0.000 0.991 58 V HN 0.949 nan 8.190 nan 0.000 0.434 59 E N 3.531 123.610 120.200 -0.202 0.000 2.081 59 E HA 0.424 4.774 4.350 -0.000 0.000 0.276 59 E C -1.283 175.199 176.600 -0.197 0.000 0.950 59 E CA -0.296 56.047 56.400 -0.096 0.000 0.776 59 E CB 1.293 30.963 29.700 -0.049 0.000 1.094 59 E HN 0.484 nan 8.360 nan 0.000 0.402 60 F N 1.339 121.292 119.950 0.005 0.000 2.371 60 F HA 0.110 4.637 4.527 -0.000 0.000 0.329 60 F C 1.867 177.669 175.800 0.004 0.000 1.107 60 F CA -0.209 57.794 58.000 0.005 0.000 1.137 60 F CB 0.770 39.774 39.000 0.006 0.000 1.214 60 F HN 0.522 nan 8.300 nan 0.000 0.536 61 E N 0.640 120.954 120.200 0.190 0.000 2.065 61 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 61 E C 1.260 177.917 176.600 0.096 0.000 1.016 61 E CA 1.794 58.258 56.400 0.107 0.000 0.818 61 E CB -0.235 29.521 29.700 0.094 0.000 0.749 61 E HN 0.635 nan 8.360 nan 0.000 0.453 62 D N -0.614 119.853 120.400 0.111 0.000 2.348 62 D HA -0.025 4.614 4.640 -0.000 0.000 0.248 62 D C 1.023 177.363 176.300 0.067 0.000 1.142 62 D CA 0.843 54.884 54.000 0.068 0.000 0.904 62 D CB 0.006 40.832 40.800 0.043 0.000 0.901 62 D HN 0.335 nan 8.370 nan 0.000 0.523 63 G N 0.677 109.530 108.800 0.088 0.000 2.136 63 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 63 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 63 G C -0.590 174.362 174.900 0.087 0.000 0.989 63 G CA -0.093 45.051 45.100 0.074 0.000 0.682 63 G HN 0.404 nan 8.290 nan 0.000 0.522 64 D N 0.004 120.485 120.400 0.134 0.000 2.317 64 D HA 0.465 5.105 4.640 -0.000 0.000 0.234 64 D C 0.491 176.918 176.300 0.213 0.000 1.112 64 D CA -0.320 53.757 54.000 0.130 0.000 0.840 64 D CB 1.425 42.261 40.800 0.060 0.000 1.078 64 D HN 0.254 nan 8.370 nan 0.000 0.486 65 R N 2.786 123.366 120.500 0.134 0.000 2.215 65 R HA 0.389 4.729 4.340 -0.000 0.000 0.336 65 R C -0.808 175.562 176.300 0.116 0.000 0.996 65 R CA -0.315 55.858 56.100 0.121 0.000 0.847 65 R CB 0.296 30.636 30.300 0.067 0.000 1.127 65 R HN 0.327 nan 8.270 nan 0.000 0.465 66 R N 3.528 124.124 120.500 0.160 0.000 2.698 66 R HA 0.447 4.787 4.340 -0.000 0.000 0.275 66 R C -0.746 175.621 176.300 0.111 0.000 1.001 66 R CA -0.927 55.248 56.100 0.125 0.000 0.896 66 R CB 1.785 32.166 30.300 0.135 0.000 1.218 66 R HN 0.361 nan 8.270 nan 0.000 0.462 67 L N 2.479 123.741 121.223 0.064 0.000 2.417 67 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 67 L C -0.024 176.877 176.870 0.052 0.000 1.158 67 L CA -0.267 54.597 54.840 0.041 0.000 0.819 67 L CB 0.766 42.831 42.059 0.011 0.000 1.112 67 L HN 0.502 nan 8.230 nan 0.000 0.458 68 I N 2.108 122.705 120.570 0.044 0.000 2.828 68 I HA 0.230 4.400 4.170 -0.000 0.000 0.302 68 I C -0.881 175.247 176.117 0.018 0.000 1.101 68 I CA -1.025 60.308 61.300 0.054 0.000 1.031 68 I CB 2.444 40.505 38.000 0.103 0.000 1.231 68 I HN 0.336 nan 8.210 nan 0.000 0.427 69 L N 6.769 127.998 121.223 0.010 0.000 2.454 69 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 69 L C 0.040 176.920 176.870 0.017 0.000 1.139 69 L CA 0.114 54.949 54.840 -0.008 0.000 0.911 69 L CB -0.101 41.941 42.059 -0.029 0.000 1.262 69 L HN 0.552 nan 8.230 nan 0.000 0.453 70 A N 7.433 130.256 122.820 0.005 0.000 2.409 70 A HA 0.671 4.991 4.320 -0.000 0.000 0.262 70 A C -2.350 175.240 177.584 0.010 0.000 1.113 70 A CA -1.044 50.999 52.037 0.011 0.000 0.790 70 A CB -0.303 18.698 19.000 0.001 0.000 1.046 70 A HN 0.671 nan 8.150 nan 0.000 0.496 71 P HA 0.258 nan 4.420 nan 0.000 0.279 71 P C -0.288 177.017 177.300 0.008 0.000 1.276 71 P CA -0.684 62.426 63.100 0.016 0.000 0.801 71 P CB 0.543 32.257 31.700 0.023 0.000 1.127 72 E N 0.097 120.301 120.200 0.007 0.000 2.383 72 E HA 0.309 4.659 4.350 -0.000 0.000 0.264 72 E C 0.572 177.174 176.600 0.002 0.000 1.050 72 E CA 0.321 56.723 56.400 0.003 0.000 0.896 72 E CB -0.449 29.253 29.700 0.002 0.000 0.982 72 E HN 0.711 nan 8.360 nan 0.000 0.424 73 G N 2.427 111.227 108.800 -0.000 0.000 2.141 73 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.231 73 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.231 73 G C -0.149 174.749 174.900 -0.004 0.000 0.984 73 G CA 0.071 45.170 45.100 -0.002 0.000 0.660 73 G HN 0.473 nan 8.290 nan 0.000 0.525 74 V N 0.803 120.714 119.914 -0.004 0.000 2.407 74 V HA 0.772 4.892 4.120 -0.000 0.000 0.278 74 V C 0.952 177.040 176.094 -0.010 0.000 1.037 74 V CA 0.358 62.653 62.300 -0.008 0.000 0.900 74 V CB 1.373 33.192 31.823 -0.006 0.000 0.983 74 V HN 0.798 nan 8.190 nan 0.000 0.459 75 G N 3.012 111.803 108.800 -0.014 0.000 2.630 75 G HA2 0.620 4.580 3.960 -0.000 0.000 0.296 75 G HA3 0.620 4.580 3.960 -0.000 0.000 0.296 75 G C -0.738 174.149 174.900 -0.021 0.000 1.285 75 G CA -0.757 44.334 45.100 -0.015 0.000 0.958 75 G HN 0.527 nan 8.290 nan 0.000 0.479 76 V N 0.548 120.450 119.914 -0.020 0.000 2.901 76 V HA 0.395 4.515 4.120 -0.000 0.000 0.307 76 V C 1.841 177.919 176.094 -0.027 0.000 1.084 76 V CA 1.806 64.091 62.300 -0.024 0.000 1.184 76 V CB 0.580 32.392 31.823 -0.019 0.000 0.941 76 V HN 2.033 nan 8.190 nan 0.000 0.493 77 G N 3.041 111.820 108.800 -0.034 0.000 2.417 77 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.233 77 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.233 77 G C -0.011 174.866 174.900 -0.039 0.000 1.103 77 G CA 0.221 45.301 45.100 -0.033 0.000 0.647 77 G HN 0.759 nan 8.290 nan 0.000 0.512 78 D N 1.326 121.703 120.400 -0.038 0.000 2.443 78 D HA 0.430 5.070 4.640 -0.000 0.000 0.234 78 D C 0.536 176.803 176.300 -0.056 0.000 1.172 78 D CA 0.772 54.749 54.000 -0.039 0.000 0.878 78 D CB 0.573 41.353 40.800 -0.033 0.000 1.204 78 D HN 0.589 nan 8.370 nan 0.000 0.453 79 E N 1.140 121.310 120.200 -0.051 0.000 2.176 79 E HA 0.410 4.760 4.350 -0.000 0.000 0.267 79 E C -1.121 175.445 176.600 -0.057 0.000 0.893 79 E CA -0.634 55.727 56.400 -0.066 0.000 0.761 79 E CB 0.689 30.360 29.700 -0.049 0.000 1.133 79 E HN 0.319 nan 8.360 nan 0.000 0.409 80 L N 2.955 124.127 121.223 -0.085 0.000 2.334 80 L HA 0.499 4.839 4.340 -0.000 0.000 0.270 80 L C -0.060 176.806 176.870 -0.008 0.000 1.018 80 L CA -0.897 53.916 54.840 -0.045 0.000 0.811 80 L CB 1.841 43.868 42.059 -0.052 0.000 1.271 80 L HN 0.532 nan 8.230 nan 0.000 0.443 81 Q N 0.988 120.812 119.800 0.040 0.000 2.394 81 Q HA 0.651 4.991 4.340 -0.000 0.000 0.273 81 Q C -1.554 174.505 176.000 0.097 0.000 1.089 81 Q CA -0.773 55.077 55.803 0.077 0.000 0.812 81 Q CB 3.470 32.234 28.738 0.043 0.000 1.353 81 Q HN 0.331 nan 8.270 nan 0.000 0.438 82 V N 1.149 121.135 119.914 0.120 0.000 2.462 82 V HA 0.865 4.985 4.120 -0.000 0.000 0.288 82 V C -0.089 176.019 176.094 0.024 0.000 1.020 82 V CA -0.426 61.914 62.300 0.067 0.000 0.857 82 V CB 1.292 33.170 31.823 0.091 0.000 1.013 82 V HN 0.939 nan 8.190 nan 0.000 0.431 83 G N 2.374 111.174 108.800 -0.001 0.000 2.313 83 G HA2 0.369 4.329 3.960 -0.000 0.000 0.296 83 G HA3 0.369 4.329 3.960 -0.000 0.000 0.296 83 G C 0.019 174.914 174.900 -0.008 0.000 1.356 83 G CA 0.081 45.177 45.100 -0.007 0.000 0.833 83 G HN 0.302 nan 8.290 nan 0.000 0.552 84 V N 0.309 120.219 119.914 -0.006 0.000 2.407 84 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 84 V C 2.576 178.673 176.094 0.005 0.000 1.055 84 V CA 2.571 64.871 62.300 -0.001 0.000 1.049 84 V CB -0.347 31.476 31.823 0.000 0.000 0.662 84 V HN 0.634 nan 8.190 nan 0.000 0.455 85 S N -0.204 115.500 115.700 0.006 0.000 2.593 85 S HA 0.415 4.885 4.470 -0.000 0.000 0.217 85 S C 1.015 175.621 174.600 0.010 0.000 0.966 85 S CA 0.256 58.461 58.200 0.008 0.000 0.914 85 S CB -0.234 62.971 63.200 0.008 0.000 0.776 85 S HN 0.580 nan 8.310 nan 0.000 0.523 86 A N 2.117 124.943 122.820 0.010 0.000 2.555 86 A HA 0.080 4.400 4.320 -0.000 0.000 0.233 86 A C 0.460 178.049 177.584 0.009 0.000 1.060 86 A CA -0.024 52.020 52.037 0.013 0.000 0.759 86 A CB 0.041 19.049 19.000 0.013 0.000 0.995 86 A HN 0.484 nan 8.150 nan 0.000 0.506 87 E N 1.035 121.241 120.200 0.009 0.000 2.383 87 E HA 0.191 4.541 4.350 -0.000 0.000 0.264 87 E C -0.530 176.072 176.600 0.004 0.000 1.050 87 E CA -0.282 56.121 56.400 0.005 0.000 0.896 87 E CB 0.295 29.997 29.700 0.004 0.000 0.982 87 E HN 0.524 nan 8.360 nan 0.000 0.424 88 I N 4.024 124.595 120.570 0.001 0.000 2.382 88 I HA 0.136 4.306 4.170 -0.000 0.000 0.297 88 I C 0.029 176.146 176.117 0.000 0.000 1.172 88 I CA 0.061 61.361 61.300 0.000 0.000 1.825 88 I CB -0.507 37.490 38.000 -0.004 0.000 1.509 88 I HN 0.352 nan 8.210 nan 0.000 0.842 89 A N 6.221 129.043 122.820 0.003 0.000 2.515 89 A HA 0.784 5.104 4.320 -0.000 0.000 0.296 89 A C -2.745 174.842 177.584 0.005 0.000 1.094 89 A CA -1.748 50.290 52.037 0.002 0.000 0.718 89 A CB 1.213 20.213 19.000 -0.000 0.000 1.307 89 A HN 0.158 nan 8.150 nan 0.000 0.408 90 P HA 0.254 nan 4.420 nan 0.000 0.261 90 P C 1.043 178.348 177.300 0.010 0.000 1.173 90 P CA 2.394 65.499 63.100 0.008 0.000 0.760 90 P CB 0.513 32.216 31.700 0.005 0.000 0.783 91 G N 1.528 110.339 108.800 0.018 0.000 2.195 91 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 91 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 91 G C 0.286 175.204 174.900 0.030 0.000 0.984 91 G CA -0.333 44.781 45.100 0.022 0.000 0.633 91 G HN 0.545 nan 8.290 nan 0.000 0.525 92 N N 0.636 119.350 118.700 0.024 0.000 2.487 92 N HA 0.659 5.399 4.740 -0.000 0.000 0.292 92 N C -0.328 175.189 175.510 0.012 0.000 1.108 92 N CA 0.175 53.239 53.050 0.024 0.000 0.956 92 N CB 1.379 39.875 38.487 0.016 0.000 1.176 92 N HN 0.117 nan 8.380 nan 0.000 0.484 93 T N 2.480 117.033 114.554 -0.003 0.000 2.797 93 T HA 0.763 5.113 4.350 -0.000 0.000 0.279 93 T C -0.484 174.165 174.700 -0.085 0.000 0.991 93 T CA -0.600 61.451 62.100 -0.082 0.000 0.979 93 T CB 0.264 69.029 68.868 -0.173 0.000 0.943 93 T HN 0.423 nan 8.240 nan 0.000 0.444 94 L N 0.735 121.899 121.223 -0.098 0.000 2.775 94 L HA 0.732 5.072 4.340 -0.000 0.000 0.263 94 L C -3.068 173.769 176.870 -0.056 0.000 1.017 94 L CA -2.701 52.101 54.840 -0.063 0.000 0.891 94 L CB 1.613 43.660 42.059 -0.021 0.000 1.482 94 L HN 0.260 nan 8.230 nan 0.000 0.410 95 P HA 0.112 nan 4.420 nan 0.000 0.268 95 P C 0.899 178.206 177.300 0.012 0.000 1.205 95 P CA -0.150 62.940 63.100 -0.018 0.000 0.771 95 P CB 1.248 32.939 31.700 -0.015 0.000 0.858 96 L N 2.695 123.927 121.223 0.015 0.000 2.089 96 L HA -0.311 4.029 4.340 -0.000 0.000 0.213 96 L C 2.670 179.591 176.870 0.085 0.000 1.079 96 L CA 2.203 57.073 54.840 0.049 0.000 0.758 96 L CB -1.123 40.944 42.059 0.013 0.000 0.891 96 L HN 0.428 nan 8.230 nan 0.000 0.433 97 A N -0.231 122.575 122.820 -0.024 0.000 1.927 97 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 97 A C 2.133 179.899 177.584 0.303 0.000 1.185 97 A CA 1.949 53.980 52.037 -0.010 0.000 0.639 97 A CB -0.360 18.618 19.000 -0.036 0.000 0.820 97 A HN 0.450 nan 8.150 nan 0.000 0.451 98 E N -0.276 120.018 120.200 0.156 0.000 2.299 98 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 98 E C 0.367 177.021 176.600 0.091 0.000 0.998 98 E CA 0.048 56.515 56.400 0.111 0.000 0.851 98 E CB -0.224 29.506 29.700 0.050 0.000 0.795 98 E HN 0.498 nan 8.360 nan 0.000 0.492 99 I N 4.689 125.334 120.570 0.125 0.000 2.533 99 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 99 I C -2.045 174.044 176.117 -0.048 0.000 1.109 99 I CA -2.304 59.033 61.300 0.062 0.000 1.412 99 I CB -0.016 38.038 38.000 0.090 0.000 1.396 99 I HN -0.215 nan 8.210 nan 0.000 0.543 100 P HA 0.120 nan 4.420 nan 0.000 0.276 100 P C -0.302 176.908 177.300 -0.150 0.000 1.230 100 P CA -0.366 62.630 63.100 -0.173 0.000 0.776 100 P CB 0.589 32.231 31.700 -0.096 0.000 0.888 101 E N 1.399 121.469 120.200 -0.217 0.000 2.485 101 E HA 0.114 4.464 4.350 -0.000 0.000 0.266 101 E C 1.203 177.774 176.600 -0.048 0.000 1.090 101 E CA 0.652 56.992 56.400 -0.100 0.000 0.987 101 E CB -0.325 29.323 29.700 -0.086 0.000 0.974 101 E HN 0.792 nan 8.360 nan 0.000 0.455 102 G N 0.562 109.352 108.800 -0.016 0.000 2.155 102 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 102 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 102 G C 0.003 174.899 174.900 -0.007 0.000 0.983 102 G CA 0.205 45.299 45.100 -0.010 0.000 0.676 102 G HN 0.339 nan 8.290 nan 0.000 0.528 103 V N 1.439 121.351 119.914 -0.003 0.000 2.370 103 V HA 0.453 4.573 4.120 -0.000 0.000 0.283 103 V C -1.856 174.247 176.094 0.015 0.000 1.023 103 V CA -1.779 60.523 62.300 0.003 0.000 0.857 103 V CB 1.966 33.789 31.823 -0.001 0.000 0.985 103 V HN 0.063 nan 8.190 nan 0.000 0.443 104 P HA 0.231 nan 4.420 nan 0.000 0.271 104 P C -0.716 176.601 177.300 0.028 0.000 1.220 104 P CA 0.270 63.382 63.100 0.020 0.000 0.768 104 P CB 0.763 32.472 31.700 0.015 0.000 0.848 105 V N 1.474 121.411 119.914 0.039 0.000 3.130 105 V HA 0.877 4.997 4.120 -0.000 0.000 0.310 105 V C -0.452 175.681 176.094 0.064 0.000 1.158 105 V CA -0.989 61.341 62.300 0.051 0.000 1.029 105 V CB 1.715 33.573 31.823 0.059 0.000 1.057 105 V HN 0.797 nan 8.190 nan 0.000 0.436 106 C N 0.142 119.489 119.300 0.078 0.000 3.236 106 C HA 0.838 5.298 4.460 -0.000 0.000 0.312 106 C C 0.087 175.149 174.990 0.119 0.000 1.374 106 C CA -0.159 58.912 59.018 0.087 0.000 1.455 106 C CB 0.753 28.531 27.740 0.062 0.000 1.834 106 C HN 1.808 nan 8.230 nan 0.000 0.460 107 N N -0.210 118.551 118.700 0.101 0.000 2.727 107 N HA -0.148 4.592 4.740 -0.000 0.000 0.251 107 N C -0.537 175.073 175.510 0.166 0.000 1.040 107 N CA 0.773 53.867 53.050 0.075 0.000 0.712 107 N CB -1.033 37.478 38.487 0.039 0.000 0.912 107 N HN 0.843 nan 8.380 nan 0.000 0.545 108 V N 0.926 120.945 119.914 0.175 0.000 2.530 108 V HA 0.142 4.262 4.120 -0.000 0.000 0.282 108 V C 1.125 177.303 176.094 0.139 0.000 1.048 108 V CA -0.360 62.069 62.300 0.216 0.000 0.997 108 V CB 1.184 33.176 31.823 0.282 0.000 0.987 108 V HN 0.251 nan 8.190 nan 0.000 0.477 109 E N 2.257 122.536 120.200 0.131 0.000 2.383 109 E HA 0.119 4.469 4.350 -0.000 0.000 0.264 109 E C 0.886 177.503 176.600 0.027 0.000 1.050 109 E CA 0.087 56.503 56.400 0.026 0.000 0.896 109 E CB 1.058 30.802 29.700 0.074 0.000 0.982 109 E HN 0.702 nan 8.360 nan 0.000 0.424 110 S N 1.579 117.213 115.700 -0.111 0.000 2.387 110 S HA -0.043 4.427 4.470 -0.000 0.000 0.221 110 S C 0.767 175.407 174.600 0.067 0.000 1.041 110 S CA 0.400 58.608 58.200 0.014 0.000 0.959 110 S CB 0.336 63.434 63.200 -0.170 0.000 0.843 110 S HN 0.347 nan 8.310 nan 0.000 0.488 111 S N 2.257 117.963 115.700 0.010 0.000 2.605 111 S HA 0.540 5.010 4.470 -0.000 0.000 0.308 111 S C -2.996 171.611 174.600 0.012 0.000 1.113 111 S CA -1.900 56.311 58.200 0.017 0.000 1.049 111 S CB 1.536 64.739 63.200 0.005 0.000 1.001 111 S HN 0.229 nan 8.310 nan 0.000 0.480 112 P HA 0.043 nan 4.420 nan 0.000 0.255 112 P C 0.854 178.160 177.300 0.011 0.000 1.151 112 P CA 1.617 64.726 63.100 0.015 0.000 0.767 112 P CB -0.288 31.417 31.700 0.008 0.000 0.736 113 G N 3.893 112.705 108.800 0.021 0.000 2.176 113 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 113 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 113 G C 0.643 175.549 174.900 0.009 0.000 0.986 113 G CA 0.407 45.517 45.100 0.017 0.000 0.643 113 G HN 0.561 nan 8.290 nan 0.000 0.522 114 D N -0.164 120.235 120.400 -0.001 0.000 2.264 114 D HA 0.341 4.981 4.640 -0.000 0.000 0.208 114 D C 2.011 178.284 176.300 -0.046 0.000 0.966 114 D CA 1.826 55.808 54.000 -0.031 0.000 0.864 114 D CB -0.493 40.273 40.800 -0.057 0.000 0.933 114 D HN 1.700 nan 8.370 nan 0.000 0.499 115 G N -1.465 107.324 108.800 -0.018 0.000 2.201 115 G HA2 0.158 4.118 3.960 -0.000 0.000 0.212 115 G HA3 0.158 4.118 3.960 -0.000 0.000 0.212 115 G C 0.685 175.417 174.900 -0.279 0.000 0.994 115 G CA 0.012 45.058 45.100 -0.089 0.000 0.644 115 G HN 1.374 nan 8.290 nan 0.000 0.508 116 G N -0.783 107.914 108.800 -0.173 0.000 3.226 116 G HA2 0.421 4.381 3.960 -0.000 0.000 0.685 116 G HA3 0.421 4.381 3.960 -0.000 0.000 0.685 116 G C -0.029 174.727 174.900 -0.239 0.000 1.207 116 G CA 0.511 45.483 45.100 -0.213 0.000 0.877 116 G HN 0.690 nan 8.290 nan 0.000 0.585 117 K N 0.790 120.996 120.400 -0.323 0.000 2.485 117 K HA 0.254 4.574 4.320 -0.000 0.000 0.200 117 K C 0.760 177.115 176.600 -0.409 0.000 1.352 117 K CA 0.531 56.532 56.287 -0.478 0.000 0.953 117 K CB 0.421 32.420 32.500 -0.835 0.000 1.387 117 K HN 0.458 nan 8.250 nan 0.000 0.512 118 F N 1.612 121.562 119.950 0.000 0.000 2.403 118 F HA 0.487 5.014 4.527 -0.000 0.000 0.326 118 F C 0.730 176.534 175.800 0.006 0.000 1.081 118 F CA -0.860 57.143 58.000 0.004 0.000 1.041 118 F CB 0.892 39.899 39.000 0.012 0.000 1.234 118 F HN 0.090 nan 8.300 nan 0.000 0.503 119 A N 2.112 125.063 122.820 0.218 0.000 2.136 119 A HA -0.210 4.110 4.320 -0.000 0.000 0.274 119 A C 0.820 178.445 177.584 0.068 0.000 1.388 119 A CA 0.586 52.692 52.037 0.116 0.000 0.741 119 A CB -1.175 17.890 19.000 0.108 0.000 1.173 119 A HN 0.874 nan 8.150 nan 0.000 0.329 120 R N -0.243 120.280 120.500 0.040 0.000 2.469 120 R HA 0.399 4.739 4.340 -0.000 0.000 0.250 120 R C 0.939 177.234 176.300 -0.009 0.000 0.909 120 R CA 0.534 56.635 56.100 0.002 0.000 1.050 120 R CB 0.380 30.662 30.300 -0.030 0.000 1.256 120 R HN 1.125 nan 8.270 nan 0.000 0.550 121 A N 1.601 124.423 122.820 0.003 0.000 2.313 121 A HA 0.335 4.655 4.320 -0.000 0.000 0.261 121 A C 0.289 177.871 177.584 -0.004 0.000 1.090 121 A CA -0.192 51.843 52.037 -0.004 0.000 0.807 121 A CB 0.405 19.409 19.000 0.007 0.000 1.055 121 A HN 0.159 nan 8.150 nan 0.000 0.492 122 S N 0.021 115.715 115.700 -0.010 0.000 2.642 122 S HA 0.293 4.763 4.470 -0.000 0.000 0.308 122 S C 1.492 176.091 174.600 -0.002 0.000 1.255 122 S CA 1.119 59.313 58.200 -0.009 0.000 1.057 122 S CB -0.140 63.054 63.200 -0.011 0.000 0.785 122 S HN 2.198 nan 8.310 nan 0.000 0.500 123 G N 1.520 110.319 108.800 -0.001 0.000 2.309 123 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.286 123 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.286 123 G C 0.321 175.225 174.900 0.007 0.000 1.002 123 G CA 0.684 45.785 45.100 0.002 0.000 0.786 123 G HN 1.295 nan 8.290 nan 0.000 0.511 124 V N -2.606 117.314 119.914 0.011 0.000 3.336 124 V HA 0.978 5.098 4.120 -0.000 0.000 0.314 124 V C -0.171 175.936 176.094 0.023 0.000 1.088 124 V CA -0.501 61.810 62.300 0.017 0.000 1.033 124 V CB 1.980 33.816 31.823 0.023 0.000 1.181 124 V HN 1.473 nan 8.190 nan 0.000 0.449 125 N N -0.610 118.106 118.700 0.026 0.000 3.340 125 N HA 0.636 5.376 4.740 -0.000 0.000 0.234 125 N C -1.069 174.458 175.510 0.029 0.000 1.196 125 N CA -0.052 53.017 53.050 0.032 0.000 0.958 125 N CB 1.148 39.650 38.487 0.025 0.000 1.608 125 N HN 1.272 nan 8.380 nan 0.000 0.515 126 A N 0.399 123.242 122.820 0.038 0.000 2.282 126 A HA 0.718 5.038 4.320 -0.000 0.000 0.319 126 A C -0.655 176.943 177.584 0.023 0.000 1.121 126 A CA -0.396 51.657 52.037 0.027 0.000 0.836 126 A CB 1.260 20.285 19.000 0.042 0.000 1.146 126 A HN 0.708 nan 8.150 nan 0.000 0.494 127 Q N 0.892 120.699 119.800 0.013 0.000 2.381 127 Q HA 0.480 4.820 4.340 -0.000 0.000 0.263 127 Q C -1.291 174.721 176.000 0.020 0.000 1.030 127 Q CA -0.469 55.343 55.803 0.015 0.000 0.772 127 Q CB 1.100 29.842 28.738 0.007 0.000 1.232 127 Q HN 0.681 nan 8.270 nan 0.000 0.476 128 L N 5.493 126.736 121.223 0.033 0.000 2.500 128 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 128 L C -0.683 176.215 176.870 0.046 0.000 1.149 128 L CA 0.890 55.761 54.840 0.052 0.000 0.897 128 L CB -0.004 42.101 42.059 0.076 0.000 1.178 128 L HN 0.971 nan 8.230 nan 0.000 0.473 129 L N 2.686 123.937 121.223 0.048 0.000 2.471 129 L HA 0.256 4.596 4.340 -0.000 0.000 0.186 129 L C 0.652 177.557 176.870 0.059 0.000 1.191 129 L CA 0.135 54.997 54.840 0.037 0.000 0.835 129 L CB -0.276 41.796 42.059 0.021 0.000 1.092 129 L HN 0.513 nan 8.230 nan 0.000 0.495 130 T N -0.883 113.713 114.554 0.071 0.000 2.867 130 T HA 0.414 4.764 4.350 -0.000 0.000 0.282 130 T C -0.957 173.841 174.700 0.163 0.000 1.000 130 T CA -0.297 61.857 62.100 0.091 0.000 1.042 130 T CB 1.684 70.581 68.868 0.049 0.000 0.973 130 T HN 0.038 nan 8.240 nan 0.000 0.465 131 H N 0.781 119.851 119.070 0.000 0.000 2.693 131 H HA 0.764 5.320 4.556 -0.000 0.000 0.348 131 H C -0.199 175.130 175.328 0.001 0.000 1.222 131 H CA -0.400 55.649 56.048 0.002 0.000 1.270 131 H CB 1.485 31.247 29.762 0.001 0.000 1.798 131 H HN 0.665 nan 8.280 nan 0.000 0.592 132 D N -1.018 119.368 120.400 -0.022 0.000 2.871 132 D HA 0.057 4.697 4.640 -0.000 0.000 0.330 132 D C -0.119 176.151 176.300 -0.051 0.000 1.364 132 D CA -0.428 53.564 54.000 -0.013 0.000 0.759 132 D CB 0.769 41.558 40.800 -0.018 0.000 1.325 132 D HN 0.585 nan 8.370 nan 0.000 0.452 133 R N -0.095 120.390 120.500 -0.026 0.000 2.334 133 R HA 0.283 4.623 4.340 -0.000 0.000 0.212 133 R C 1.066 177.347 176.300 -0.032 0.000 0.897 133 R CA 0.239 56.324 56.100 -0.027 0.000 1.056 133 R CB 0.449 30.745 30.300 -0.008 0.000 1.046 133 R HN 0.235 nan 8.270 nan 0.000 0.513 134 N N -0.539 118.141 118.700 -0.032 0.000 2.445 134 N HA 0.055 4.795 4.740 -0.000 0.000 0.204 134 N C -0.411 175.079 175.510 -0.033 0.000 1.098 134 N CA 0.353 53.387 53.050 -0.027 0.000 0.859 134 N CB 1.646 40.124 38.487 -0.016 0.000 1.249 134 N HN -0.084 nan 8.380 nan 0.000 0.462 135 V N 0.567 120.455 119.914 -0.043 0.000 2.891 135 V HA 0.731 4.851 4.120 -0.000 0.000 0.304 135 V C -1.672 174.382 176.094 -0.065 0.000 1.171 135 V CA -0.816 61.457 62.300 -0.044 0.000 0.943 135 V CB 1.734 33.543 31.823 -0.023 0.000 1.037 135 V HN 0.170 nan 8.190 nan 0.000 0.427 136 A N 5.820 128.596 122.820 -0.073 0.000 2.276 136 A HA 0.805 5.125 4.320 -0.000 0.000 0.316 136 A C -0.737 176.834 177.584 -0.023 0.000 1.229 136 A CA -0.481 51.507 52.037 -0.081 0.000 0.851 136 A CB 1.403 20.333 19.000 -0.117 0.000 1.165 136 A HN 1.107 nan 8.150 nan 0.000 0.513 137 V N 3.901 123.817 119.914 0.002 0.000 2.383 137 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 137 V C -0.053 176.047 176.094 0.010 0.000 1.036 137 V CA -0.269 62.032 62.300 0.002 0.000 0.889 137 V CB 1.061 32.888 31.823 0.005 0.000 0.985 137 V HN 0.640 nan 8.190 nan 0.000 0.459 138 V N 4.891 124.799 119.914 -0.010 0.000 2.715 138 V HA 0.485 4.605 4.120 -0.000 0.000 0.310 138 V C -0.028 176.042 176.094 -0.040 0.000 1.054 138 V CA -0.999 61.293 62.300 -0.012 0.000 0.928 138 V CB 2.181 33.998 31.823 -0.009 0.000 1.007 138 V HN 0.814 nan 8.190 nan 0.000 0.437 139 K N 4.415 124.797 120.400 -0.030 0.000 2.334 139 K HA 0.540 4.860 4.320 -0.000 0.000 0.265 139 K C -0.767 175.804 176.600 -0.048 0.000 1.039 139 K CA -0.483 55.780 56.287 -0.040 0.000 0.920 139 K CB 0.678 33.166 32.500 -0.021 0.000 1.160 139 K HN 0.570 nan 8.250 nan 0.000 0.451 140 L N 5.513 126.685 121.223 -0.086 0.000 2.472 140 L HA 0.157 4.497 4.340 -0.000 0.000 0.260 140 L C -1.049 175.796 176.870 -0.043 0.000 1.209 140 L CA -1.658 53.130 54.840 -0.088 0.000 0.817 140 L CB 0.296 42.247 42.059 -0.180 0.000 1.106 140 L HN 0.554 nan 8.230 nan 0.000 0.479 141 P HA -0.197 nan 4.420 nan 0.000 0.217 141 P C 1.273 178.570 177.300 -0.006 0.000 1.148 141 P CA 1.536 64.635 63.100 -0.002 0.000 0.834 141 P CB 0.000 31.710 31.700 0.016 0.000 0.783 142 S N -1.869 113.822 115.700 -0.015 0.000 2.561 142 S HA 0.211 4.681 4.470 -0.000 0.000 0.225 142 S C 1.681 176.271 174.600 -0.017 0.000 0.977 142 S CA 0.726 58.919 58.200 -0.012 0.000 0.926 142 S CB -1.141 62.050 63.200 -0.015 0.000 0.769 142 S HN 0.335 nan 8.310 nan 0.000 0.533 143 G N 0.979 109.765 108.800 -0.024 0.000 2.175 143 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 143 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 143 G C -0.180 174.701 174.900 -0.033 0.000 0.982 143 G CA 0.134 45.220 45.100 -0.023 0.000 0.641 143 G HN 0.835 nan 8.290 nan 0.000 0.527 144 E N 1.174 121.344 120.200 -0.049 0.000 2.289 144 E HA 0.502 4.852 4.350 -0.000 0.000 0.278 144 E C 0.763 177.318 176.600 -0.074 0.000 1.032 144 E CA -0.844 55.520 56.400 -0.060 0.000 0.854 144 E CB 0.240 29.895 29.700 -0.075 0.000 1.046 144 E HN 0.106 nan 8.360 nan 0.000 0.409 145 M N 4.111 123.676 119.600 -0.057 0.000 2.220 145 M HA 0.168 4.648 4.480 -0.000 0.000 0.343 145 M C -0.348 175.909 176.300 -0.072 0.000 1.470 145 M CA -0.065 55.202 55.300 -0.054 0.000 1.161 145 M CB 0.021 32.600 32.600 -0.033 0.000 1.737 145 M HN 0.342 nan 8.290 nan 0.000 0.464 146 K N 3.299 123.642 120.400 -0.096 0.000 2.206 146 K HA 0.409 4.729 4.320 -0.000 0.000 0.264 146 K C -0.699 175.860 176.600 -0.068 0.000 0.967 146 K CA -0.297 55.920 56.287 -0.117 0.000 0.844 146 K CB 1.095 33.455 32.500 -0.234 0.000 1.099 146 K HN 0.464 nan 8.250 nan 0.000 0.441 147 R N 4.284 124.758 120.500 -0.044 0.000 2.202 147 R HA 0.420 4.760 4.340 -0.000 0.000 0.334 147 R C -0.595 175.702 176.300 -0.004 0.000 1.036 147 R CA -0.321 55.767 56.100 -0.021 0.000 0.878 147 R CB 0.443 30.735 30.300 -0.014 0.000 1.067 147 R HN 0.496 nan 8.270 nan 0.000 0.457 148 L N 1.130 122.354 121.223 0.002 0.000 2.323 148 L HA 0.338 4.678 4.340 -0.000 0.000 0.265 148 L C -0.187 176.687 176.870 0.006 0.000 1.012 148 L CA -1.192 53.664 54.840 0.026 0.000 0.820 148 L CB 1.877 43.970 42.059 0.056 0.000 1.334 148 L HN 0.494 nan 8.230 nan 0.000 0.427 149 D N 3.170 123.579 120.400 0.015 0.000 2.417 149 D HA 0.038 4.678 4.640 -0.000 0.000 0.250 149 D C -1.593 174.694 176.300 -0.023 0.000 1.166 149 D CA -1.450 52.547 54.000 -0.005 0.000 0.881 149 D CB 1.506 42.310 40.800 0.006 0.000 1.164 149 D HN 0.237 nan 8.370 nan 0.000 0.467 150 P HA -0.168 nan 4.420 nan 0.000 0.226 150 P C 0.878 178.143 177.300 -0.059 0.000 1.146 150 P CA 0.747 63.786 63.100 -0.101 0.000 0.773 150 P CB 0.484 32.090 31.700 -0.156 0.000 0.772 151 Q N -0.885 118.896 119.800 -0.032 0.000 2.451 151 Q HA 0.049 4.389 4.340 -0.000 0.000 0.206 151 Q C 0.260 176.257 176.000 -0.005 0.000 0.947 151 Q CA 0.055 55.847 55.803 -0.018 0.000 0.937 151 Q CB -1.090 27.641 28.738 -0.013 0.000 1.025 151 Q HN 0.180 nan 8.270 nan 0.000 0.511 152 C N 2.143 121.447 119.300 0.006 0.000 2.629 152 C HA 0.242 4.702 4.460 -0.000 0.000 0.410 152 C C 0.587 175.590 174.990 0.021 0.000 1.339 152 C CA -0.541 58.495 59.018 0.029 0.000 1.810 152 C CB -0.558 27.218 27.740 0.061 0.000 2.549 152 C HN 0.369 nan 8.230 nan 0.000 0.589 153 R N 2.162 122.667 120.500 0.009 0.000 2.615 153 R HA 0.632 4.972 4.340 -0.000 0.000 0.270 153 R C -0.029 176.247 176.300 -0.040 0.000 1.081 153 R CA -0.058 56.001 56.100 -0.070 0.000 1.154 153 R CB 0.611 30.798 30.300 -0.188 0.000 1.063 153 R HN 0.853 nan 8.270 nan 0.000 0.519 154 A N 0.723 123.479 122.820 -0.108 0.000 2.610 154 A HA 0.490 4.810 4.320 -0.000 0.000 0.291 154 A C -1.102 176.463 177.584 -0.033 0.000 1.086 154 A CA -0.712 51.331 52.037 0.010 0.000 0.677 154 A CB 2.040 21.081 19.000 0.069 0.000 1.278 154 A HN 0.531 nan 8.150 nan 0.000 0.414 155 T N 1.549 116.147 114.554 0.072 0.000 2.794 155 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 155 T C 0.087 174.818 174.700 0.052 0.000 0.987 155 T CA -0.047 62.091 62.100 0.064 0.000 0.993 155 T CB 0.496 69.441 68.868 0.128 0.000 0.939 155 T HN 0.437 nan 8.240 nan 0.000 0.449 156 I N 2.997 123.587 120.570 0.033 0.000 2.588 156 I HA 0.484 4.654 4.170 -0.000 0.000 0.283 156 I C 1.166 177.300 176.117 0.028 0.000 1.119 156 I CA 0.694 62.011 61.300 0.028 0.000 1.419 156 I CB 0.260 38.270 38.000 0.018 0.000 1.394 156 I HN 0.936 nan 8.210 nan 0.000 0.562 157 G N 4.274 113.089 108.800 0.025 0.000 2.525 157 G HA2 0.031 3.991 3.960 -0.000 0.000 0.685 157 G HA3 0.031 3.991 3.960 -0.000 0.000 0.685 157 G C -0.854 174.061 174.900 0.025 0.000 1.290 157 G CA -0.532 44.581 45.100 0.021 0.000 0.915 157 G HN 0.856 nan 8.290 nan 0.000 0.548 158 V N -1.938 117.988 119.914 0.019 0.000 2.834 158 V HA 0.851 4.971 4.120 -0.000 0.000 0.313 158 V C 1.085 177.190 176.094 0.018 0.000 1.060 158 V CA -0.853 61.459 62.300 0.020 0.000 0.989 158 V CB 1.518 33.349 31.823 0.013 0.000 1.041 158 V HN 1.401 nan 8.190 nan 0.000 0.459 159 V N 2.791 122.715 119.914 0.017 0.000 2.740 159 V HA 0.446 4.566 4.120 -0.000 0.000 0.303 159 V C 1.218 177.315 176.094 0.004 0.000 1.054 159 V CA 0.573 62.880 62.300 0.011 0.000 1.106 159 V CB 0.563 32.391 31.823 0.008 0.000 0.957 159 V HN 1.377 nan 8.190 nan 0.000 0.486 160 A N 3.719 126.539 122.820 0.001 0.000 2.409 160 A HA 0.523 4.843 4.320 -0.000 0.000 0.246 160 A C 1.535 179.117 177.584 -0.005 0.000 1.099 160 A CA 0.425 52.461 52.037 -0.002 0.000 0.789 160 A CB -0.423 18.575 19.000 -0.003 0.000 1.053 160 A HN 2.283 nan 8.150 nan 0.000 0.503 161 G N -0.698 108.100 108.800 -0.003 0.000 2.143 161 G HA2 0.070 4.030 3.960 -0.000 0.000 0.249 161 G HA3 0.070 4.030 3.960 -0.000 0.000 0.249 161 G C 0.945 175.840 174.900 -0.008 0.000 0.981 161 G CA 0.552 45.650 45.100 -0.004 0.000 0.665 161 G HN 2.051 nan 8.290 nan 0.000 0.528 162 G N -1.149 107.647 108.800 -0.007 0.000 2.562 162 G HA2 0.476 4.436 3.960 -0.000 0.000 0.233 162 G HA3 0.476 4.436 3.960 -0.000 0.000 0.233 162 G C 1.588 176.479 174.900 -0.014 0.000 1.266 162 G CA 1.557 46.653 45.100 -0.008 0.000 0.852 162 G HN 1.936 nan 8.290 nan 0.000 0.581 163 G N 0.761 109.551 108.800 -0.016 0.000 2.179 163 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 163 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 163 G C 1.437 176.314 174.900 -0.039 0.000 0.977 163 G CA 1.039 46.125 45.100 -0.024 0.000 0.641 163 G HN 0.936 nan 8.290 nan 0.000 0.533 164 R N 0.026 120.502 120.500 -0.040 0.000 2.139 164 R HA -0.096 4.244 4.340 -0.000 0.000 0.243 164 R C 2.235 178.476 176.300 -0.098 0.000 1.145 164 R CA 2.169 58.231 56.100 -0.062 0.000 0.976 164 R CB -0.478 29.795 30.300 -0.045 0.000 0.866 164 R HN 0.362 nan 8.270 nan 0.000 0.449 165 T N 0.628 115.140 114.554 -0.070 0.000 3.088 165 T HA -0.014 4.336 4.350 -0.000 0.000 0.259 165 T C 0.591 175.247 174.700 -0.075 0.000 1.122 165 T CA 0.708 62.763 62.100 -0.075 0.000 1.095 165 T CB -0.030 68.822 68.868 -0.026 0.000 0.930 165 T HN 0.317 nan 8.240 nan 0.000 0.508 166 D N 1.044 121.406 120.400 -0.064 0.000 2.312 166 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 166 D C 0.940 177.201 176.300 -0.065 0.000 0.964 166 D CA 0.751 54.721 54.000 -0.050 0.000 0.877 166 D CB 0.221 40.999 40.800 -0.036 0.000 0.924 166 D HN 0.357 nan 8.370 nan 0.000 0.515 167 K N 2.007 122.343 120.400 -0.106 0.000 2.213 167 K HA 0.247 4.567 4.320 -0.000 0.000 0.270 167 K C -2.465 174.032 176.600 -0.171 0.000 1.002 167 K CA -1.630 54.587 56.287 -0.116 0.000 0.868 167 K CB 1.739 34.166 32.500 -0.122 0.000 1.093 167 K HN -0.168 nan 8.250 nan 0.000 0.454 168 P HA 0.029 nan 4.420 nan 0.000 0.275 168 P C 0.130 177.392 177.300 -0.063 0.000 1.228 168 P CA -0.129 62.940 63.100 -0.053 0.000 0.786 168 P CB 0.478 32.191 31.700 0.023 0.000 0.927 169 F N 1.122 121.081 119.950 0.015 0.000 2.269 169 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 169 F C 2.211 178.025 175.800 0.024 0.000 1.082 169 F CA 1.114 59.121 58.000 0.012 0.000 1.360 169 F CB -0.319 38.683 39.000 0.002 0.000 1.041 169 F HN 0.081 nan 8.300 nan 0.000 0.512 170 V N -1.771 118.261 119.914 0.198 0.000 0.489 170 V HA -0.443 3.677 4.120 -0.000 0.000 0.092 170 V C 0.339 176.511 176.094 0.129 0.000 2.367 170 V CA 2.318 64.694 62.300 0.127 0.000 3.630 170 V CB -1.495 30.380 31.823 0.086 0.000 0.914 170 V HN 0.465 nan 8.190 nan 0.000 0.957 171 K N -0.174 120.314 120.400 0.146 0.000 2.385 171 K HA 0.912 5.232 4.320 -0.000 0.000 0.248 171 K C 0.721 177.394 176.600 0.122 0.000 0.955 171 K CA -0.189 56.169 56.287 0.119 0.000 0.816 171 K CB 2.414 34.969 32.500 0.092 0.000 1.250 171 K HN 0.280 nan 8.250 nan 0.000 0.434 172 A N 1.764 124.661 122.820 0.129 0.000 1.917 172 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 172 A C 2.083 179.744 177.584 0.130 0.000 1.182 172 A CA 2.194 54.355 52.037 0.206 0.000 0.633 172 A CB -1.530 17.619 19.000 0.249 0.000 0.819 172 A HN 0.973 nan 8.150 nan 0.000 0.448 173 G N -0.247 108.589 108.800 0.060 0.000 2.450 173 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 173 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 173 G C 1.386 176.260 174.900 -0.043 0.000 1.130 173 G CA 1.201 46.270 45.100 -0.052 0.000 0.760 173 G HN 0.554 nan 8.290 nan 0.000 0.557 174 N N 0.368 119.117 118.700 0.083 0.000 2.171 174 N HA -0.019 4.721 4.740 -0.000 0.000 0.184 174 N C 2.119 177.651 175.510 0.038 0.000 1.021 174 N CA 0.551 53.717 53.050 0.195 0.000 0.854 174 N CB -0.241 38.424 38.487 0.296 0.000 0.994 174 N HN 0.092 nan 8.380 nan 0.000 0.426 175 K N 0.810 121.039 120.400 -0.285 0.000 2.032 175 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 175 K C 1.921 177.977 176.600 -0.907 0.000 1.048 175 K CA 1.127 56.868 56.287 -0.909 0.000 0.927 175 K CB -0.630 31.233 32.500 -1.063 0.000 0.712 175 K HN 0.388 nan 8.250 nan 0.000 0.441 176 H N 0.201 118.727 119.070 -0.907 0.000 2.265 176 H HA -0.177 4.379 4.556 -0.000 0.000 0.293 176 H C 2.051 177.134 175.328 -0.409 0.000 1.089 176 H CA 2.388 58.024 56.048 -0.686 0.000 1.244 176 H CB -0.066 29.487 29.762 -0.348 0.000 1.355 176 H HN 0.316 nan 8.280 nan 0.000 0.485 177 H N 0.146 119.205 119.070 -0.018 0.000 2.387 177 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 177 H C 2.348 177.621 175.328 -0.091 0.000 1.099 177 H CA 1.594 57.634 56.048 -0.013 0.000 1.315 177 H CB -0.219 29.590 29.762 0.079 0.000 1.380 177 H HN 0.463 nan 8.280 nan 0.000 0.513 178 K N 0.104 120.500 120.400 -0.006 0.000 2.062 178 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 178 K C 2.070 178.601 176.600 -0.114 0.000 1.051 178 K CA 0.854 57.136 56.287 -0.008 0.000 0.941 178 K CB 0.059 32.594 32.500 0.059 0.000 0.719 178 K HN -0.020 nan 8.250 nan 0.000 0.440 179 M N 1.566 120.983 119.600 -0.303 0.000 2.213 179 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 179 M C 1.743 177.942 176.300 -0.167 0.000 1.062 179 M CA 1.508 56.637 55.300 -0.284 0.000 1.105 179 M CB -0.094 32.212 32.600 -0.489 0.000 1.385 179 M HN 0.009 nan 8.290 nan 0.000 0.417 180 K N -0.903 119.377 120.400 -0.200 0.000 2.439 180 K HA 0.058 4.378 4.320 -0.000 0.000 0.197 180 K C 1.049 177.627 176.600 -0.038 0.000 1.041 180 K CA 0.932 57.140 56.287 -0.132 0.000 0.970 180 K CB 0.040 32.445 32.500 -0.158 0.000 0.773 180 K HN 0.328 nan 8.250 nan 0.000 0.479 181 A N 0.591 123.412 122.820 0.002 0.000 2.387 181 A HA 0.177 4.497 4.320 -0.000 0.000 0.234 181 A C 0.042 177.711 177.584 0.141 0.000 1.253 181 A CA -0.239 51.847 52.037 0.082 0.000 0.894 181 A CB 0.227 19.298 19.000 0.118 0.000 0.963 181 A HN -0.006 nan 8.150 nan 0.000 0.508 182 R N -1.582 118.962 120.500 0.074 0.000 2.912 182 R HA 0.491 4.831 4.340 -0.000 0.000 0.262 182 R C -0.021 176.321 176.300 0.068 0.000 1.057 182 R CA -0.282 55.881 56.100 0.106 0.000 0.981 182 R CB 0.990 31.328 30.300 0.063 0.000 1.201 182 R HN 0.117 nan 8.270 nan 0.000 0.484 183 G N 0.869 109.725 108.800 0.093 0.000 3.161 183 G HA2 0.358 4.318 3.960 -0.000 0.000 0.293 183 G HA3 0.358 4.318 3.960 -0.000 0.000 0.293 183 G C -0.709 174.255 174.900 0.106 0.000 0.893 183 G CA 0.125 45.276 45.100 0.085 0.000 1.756 183 G HN 0.314 nan 8.290 nan 0.000 0.549 184 T N 0.186 114.794 114.554 0.090 0.000 2.956 184 T HA 0.384 4.734 4.350 -0.000 0.000 0.312 184 T C -0.765 173.996 174.700 0.102 0.000 1.151 184 T CA -0.870 61.304 62.100 0.123 0.000 1.024 184 T CB 2.423 71.354 68.868 0.105 0.000 1.140 184 T HN 0.325 nan 8.240 nan 0.000 0.473 185 K N 1.594 122.078 120.400 0.140 0.000 2.248 185 K HA 0.588 4.908 4.320 -0.000 0.000 0.281 185 K C -1.665 175.037 176.600 0.169 0.000 1.054 185 K CA -0.631 55.688 56.287 0.053 0.000 0.903 185 K CB 0.663 33.166 32.500 0.005 0.000 1.077 185 K HN 0.692 nan 8.250 nan 0.000 0.474 186 W N 6.720 127.982 121.300 -0.062 0.000 3.217 186 W HA 0.477 5.137 4.660 -0.000 0.000 0.323 186 W C -2.295 174.194 176.519 -0.050 0.000 1.216 186 W CA -1.505 55.809 57.345 -0.052 0.000 1.194 186 W CB 1.081 30.496 29.460 -0.074 0.000 1.397 186 W HN 0.617 nan 8.180 nan 0.000 0.537 187 P HA 0.273 nan 4.420 nan 0.000 0.286 187 P C -1.169 175.760 177.300 -0.618 0.000 1.293 187 P CA -0.115 62.056 63.100 -1.548 0.000 0.770 187 P CB 0.764 31.611 31.700 -1.422 0.000 1.206 188 N N -0.390 118.026 118.700 -0.472 0.000 2.446 188 N HA 0.267 5.007 4.740 -0.000 0.000 0.265 188 N C -0.737 174.678 175.510 -0.158 0.000 0.975 188 N CA -0.419 52.512 53.050 -0.199 0.000 0.928 188 N CB 1.657 40.094 38.487 -0.083 0.000 1.160 188 N HN 0.086 nan 8.380 nan 0.000 0.495 189 V N 3.018 122.858 119.914 -0.125 0.000 2.432 189 V HA 0.252 4.372 4.120 -0.000 0.000 0.275 189 V C 0.927 176.964 176.094 -0.095 0.000 1.043 189 V CA -0.632 61.605 62.300 -0.105 0.000 0.925 189 V CB 0.552 32.320 31.823 -0.091 0.000 0.985 189 V HN 0.462 nan 8.190 nan 0.000 0.466 190 R N 3.068 123.518 120.500 -0.083 0.000 2.623 190 R HA 0.208 4.548 4.340 -0.000 0.000 0.271 190 R C 1.604 177.818 176.300 -0.144 0.000 1.043 190 R CA 0.642 56.694 56.100 -0.081 0.000 1.083 190 R CB 0.328 30.604 30.300 -0.039 0.000 0.974 190 R HN 0.916 nan 8.270 nan 0.000 0.436 191 G N 1.187 109.836 108.800 -0.252 0.000 2.418 191 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 191 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 191 G C 1.130 175.943 174.900 -0.146 0.000 1.158 191 G CA 0.503 45.260 45.100 -0.573 0.000 0.771 191 G HN 0.402 nan 8.290 nan 0.000 0.545 192 V N 1.224 121.154 119.914 0.026 0.000 2.867 192 V HA -0.037 4.083 4.120 -0.000 0.000 0.260 192 V C 2.942 179.035 176.094 -0.002 0.000 1.099 192 V CA 1.618 63.945 62.300 0.045 0.000 1.122 192 V CB -0.381 31.448 31.823 0.011 0.000 0.708 192 V HN 0.469 nan 8.190 nan 0.000 0.490 193 A N -1.265 121.539 122.820 -0.026 0.000 2.275 193 A HA 0.344 4.664 4.320 -0.000 0.000 0.212 193 A C 1.091 178.660 177.584 -0.024 0.000 1.201 193 A CA 0.203 52.224 52.037 -0.026 0.000 0.843 193 A CB -0.178 18.800 19.000 -0.036 0.000 0.873 193 A HN 0.492 nan 8.150 nan 0.000 0.492 194 M N -0.148 119.439 119.600 -0.021 0.000 2.513 194 M HA 0.284 4.764 4.480 -0.000 0.000 0.291 194 M C -0.251 176.060 176.300 0.017 0.000 1.190 194 M CA -0.843 54.455 55.300 -0.004 0.000 0.960 194 M CB 0.373 32.973 32.600 -0.001 0.000 1.517 194 M HN 0.063 nan 8.290 nan 0.000 0.499 195 N N 0.326 119.038 118.700 0.020 0.000 2.444 195 N HA 0.173 4.913 4.740 -0.000 0.000 0.255 195 N C 0.561 176.094 175.510 0.037 0.000 1.255 195 N CA 0.100 53.163 53.050 0.021 0.000 0.933 195 N CB 1.094 39.589 38.487 0.014 0.000 1.143 195 N HN 0.774 nan 8.380 nan 0.000 0.453 196 A N 1.321 124.159 122.820 0.030 0.000 1.940 196 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 196 A C 2.092 179.694 177.584 0.029 0.000 1.176 196 A CA 1.459 53.517 52.037 0.035 0.000 0.631 196 A CB -0.705 18.307 19.000 0.021 0.000 0.814 196 A HN 0.504 nan 8.150 nan 0.000 0.446 197 V N 0.189 120.115 119.914 0.020 0.000 2.594 197 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 197 V C 1.355 177.459 176.094 0.016 0.000 1.069 197 V CA 2.624 64.931 62.300 0.012 0.000 1.082 197 V CB -0.539 31.289 31.823 0.009 0.000 0.680 197 V HN 0.555 nan 8.190 nan 0.000 0.469 198 D N -1.731 118.691 120.400 0.036 0.000 2.354 198 D HA 0.176 4.816 4.640 -0.000 0.000 0.209 198 D C 0.375 176.738 176.300 0.104 0.000 1.015 198 D CA 0.486 54.517 54.000 0.052 0.000 0.867 198 D CB 0.316 41.147 40.800 0.051 0.000 0.933 198 D HN 0.717 nan 8.370 nan 0.000 0.520 199 H N -2.153 116.895 119.070 -0.035 0.000 3.060 199 H HA 0.178 4.734 4.556 -0.000 0.000 0.330 199 H C -2.234 173.056 175.328 -0.063 0.000 1.305 199 H CA -0.876 55.129 56.048 -0.071 0.000 1.209 199 H CB 1.871 31.590 29.762 -0.070 0.000 1.913 199 H HN -0.342 nan 8.280 nan 0.000 0.534 200 P HA -0.089 nan 4.420 nan 0.000 0.219 200 P C 0.569 177.999 177.300 0.218 0.000 1.146 200 P CA 1.463 64.447 63.100 -0.195 0.000 0.808 200 P CB 0.133 31.565 31.700 -0.447 0.000 0.779 201 F N -1.809 118.309 119.950 0.281 0.000 2.727 201 F HA 0.225 4.752 4.527 -0.000 0.000 0.302 201 F C 1.802 177.637 175.800 0.059 0.000 1.097 201 F CA -0.839 57.262 58.000 0.169 0.000 1.330 201 F CB -0.058 39.057 39.000 0.192 0.000 1.084 201 F HN -0.113 nan 8.300 nan 0.000 0.578 202 G N 0.511 109.465 108.800 0.257 0.000 2.683 202 G HA2 0.399 4.359 3.960 -0.000 0.000 0.260 202 G HA3 0.399 4.359 3.960 -0.000 0.000 0.260 202 G C 0.366 175.292 174.900 0.042 0.000 1.238 202 G CA 0.359 45.527 45.100 0.113 0.000 0.934 202 G HN 0.476 nan 8.290 nan 0.000 0.534 203 G N -2.062 106.745 108.800 0.011 0.000 2.829 203 G HA2 0.538 4.498 3.960 -0.000 0.000 0.628 203 G HA3 0.538 4.498 3.960 -0.000 0.000 0.628 203 G C 0.534 175.403 174.900 -0.052 0.000 1.412 203 G CA 0.402 45.496 45.100 -0.011 0.000 0.864 203 G HN 2.923 nan 8.290 nan 0.000 0.544 204 G N -1.764 107.017 108.800 -0.032 0.000 2.788 204 G HA2 0.462 4.422 3.960 -0.000 0.000 0.686 204 G HA3 0.462 4.422 3.960 -0.000 0.000 0.686 204 G C 1.489 176.401 174.900 0.020 0.000 1.147 204 G CA 0.614 45.701 45.100 -0.023 0.000 0.755 204 G HN 2.418 nan 8.290 nan 0.000 0.634 205 G N 2.145 110.978 108.800 0.055 0.000 2.553 205 G HA2 0.075 4.035 3.960 -0.000 0.000 0.218 205 G HA3 0.075 4.035 3.960 -0.000 0.000 0.218 205 G C 1.089 176.025 174.900 0.059 0.000 1.195 205 G CA 1.862 46.992 45.100 0.051 0.000 0.779 205 G HN 1.345 nan 8.290 nan 0.000 0.577 206 R N 0.639 121.204 120.500 0.108 0.000 2.674 206 R HA 0.420 4.760 4.340 -0.000 0.000 0.266 206 R C -0.719 175.680 176.300 0.164 0.000 1.016 206 R CA -0.718 55.451 56.100 0.115 0.000 1.062 206 R CB 0.477 30.838 30.300 0.102 0.000 1.142 206 R HN 0.294 nan 8.270 nan 0.000 0.517 207 Q N 1.219 121.083 119.800 0.106 0.000 2.304 207 Q HA 0.261 4.601 4.340 -0.000 0.000 0.260 207 Q C -0.842 175.241 176.000 0.138 0.000 0.965 207 Q CA 0.193 56.030 55.803 0.057 0.000 0.898 207 Q CB 0.553 29.306 28.738 0.024 0.000 1.196 207 Q HN 0.897 nan 8.270 nan 0.000 0.402 208 H N -0.800 118.243 119.070 -0.044 0.000 2.967 208 H HA 0.236 4.792 4.556 -0.000 0.000 0.279 208 H C -3.106 172.141 175.328 -0.135 0.000 1.227 208 H CA -1.630 54.364 56.048 -0.091 0.000 1.549 208 H CB 0.136 29.855 29.762 -0.072 0.000 1.984 208 H HN 0.335 nan 8.280 nan 0.000 0.505 209 P HA 0.193 nan 4.420 nan 0.000 0.276 209 P C 0.567 177.746 177.300 -0.201 0.000 1.235 209 P CA 0.031 62.836 63.100 -0.491 0.000 0.772 209 P CB 1.223 32.222 31.700 -1.169 0.000 0.871 210 G N 2.625 111.344 108.800 -0.134 0.000 3.474 210 G HA2 0.152 4.112 3.960 -0.000 0.000 0.269 210 G HA3 0.152 4.112 3.960 -0.000 0.000 0.269 210 G C 0.253 175.174 174.900 0.035 0.000 1.339 210 G CA -0.014 45.086 45.100 -0.000 0.000 1.258 210 G HN 0.483 nan 8.290 nan 0.000 0.560 211 K N -0.490 119.910 120.400 0.001 0.000 2.711 211 K HA 0.284 4.604 4.320 -0.000 0.000 0.294 211 K C -2.857 173.744 176.600 0.002 0.000 1.037 211 K CA -1.314 54.993 56.287 0.033 0.000 0.858 211 K CB 2.218 34.779 32.500 0.101 0.000 1.521 211 K HN -0.081 nan 8.250 nan 0.000 0.386 212 P HA 0.132 nan 4.420 nan 0.000 0.275 212 P C -0.574 176.772 177.300 0.077 0.000 1.227 212 P CA -0.103 63.014 63.100 0.029 0.000 0.781 212 P CB 0.902 32.623 31.700 0.035 0.000 0.906 213 K N 0.552 120.991 120.400 0.065 0.000 2.228 213 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 213 K C 0.672 177.374 176.600 0.169 0.000 1.051 213 K CA 0.577 56.974 56.287 0.183 0.000 0.960 213 K CB -0.068 32.514 32.500 0.136 0.000 0.743 213 K HN 0.367 nan 8.250 nan 0.000 0.458 214 S N 1.902 117.661 115.700 0.098 0.000 2.457 214 S HA 0.066 4.536 4.470 -0.000 0.000 0.294 214 S C -0.145 174.496 174.600 0.069 0.000 1.201 214 S CA -0.264 57.981 58.200 0.075 0.000 1.112 214 S CB -0.091 63.139 63.200 0.050 0.000 1.018 214 S HN 0.110 nan 8.310 nan 0.000 0.511 215 I N 3.257 123.866 120.570 0.065 0.000 2.488 215 I HA 0.353 4.523 4.170 -0.000 0.000 0.299 215 I C 0.495 176.628 176.117 0.026 0.000 0.984 215 I CA -0.109 61.217 61.300 0.044 0.000 1.250 215 I CB 1.670 39.688 38.000 0.030 0.000 1.389 215 I HN 0.512 nan 8.210 nan 0.000 0.488 216 S N 5.633 121.344 115.700 0.018 0.000 2.572 216 S HA 0.172 4.642 4.470 -0.000 0.000 0.279 216 S C 1.410 176.013 174.600 0.005 0.000 1.341 216 S CA -0.189 58.017 58.200 0.011 0.000 1.043 216 S CB 0.602 63.807 63.200 0.008 0.000 0.887 216 S HN 0.686 nan 8.310 nan 0.000 0.516 217 R N 2.310 122.814 120.500 0.006 0.000 2.127 217 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 217 R C 1.115 177.414 176.300 -0.002 0.000 1.134 217 R CA 1.359 57.460 56.100 0.003 0.000 0.975 217 R CB -0.887 29.416 30.300 0.004 0.000 0.865 217 R HN 0.694 nan 8.270 nan 0.000 0.447 218 N N 0.576 119.275 118.700 -0.002 0.000 2.515 218 N HA -0.015 4.725 4.740 -0.000 0.000 0.185 218 N C 0.252 175.756 175.510 -0.010 0.000 1.109 218 N CA 0.349 53.396 53.050 -0.006 0.000 0.903 218 N CB 0.001 38.486 38.487 -0.004 0.000 0.969 218 N HN 0.090 nan 8.380 nan 0.000 0.450 219 A N 2.942 125.755 122.820 -0.012 0.000 2.531 219 A HA 0.192 4.512 4.320 -0.000 0.000 0.236 219 A C -1.797 175.770 177.584 -0.028 0.000 1.062 219 A CA -0.727 51.298 52.037 -0.020 0.000 0.760 219 A CB -0.138 18.848 19.000 -0.024 0.000 0.995 219 A HN 0.056 nan 8.150 nan 0.000 0.501 220 P HA 0.267 nan 4.420 nan 0.000 0.274 220 P C -2.782 174.488 177.300 -0.050 0.000 1.237 220 P CA -1.486 61.592 63.100 -0.037 0.000 0.793 220 P CB 0.094 31.773 31.700 -0.035 0.000 0.977 221 P HA 0.052 nan 4.420 nan 0.000 0.268 221 P C 0.845 178.099 177.300 -0.077 0.000 1.205 221 P CA 0.891 63.954 63.100 -0.063 0.000 0.771 221 P CB 0.201 31.867 31.700 -0.056 0.000 0.858 222 G N 3.057 111.797 108.800 -0.101 0.000 2.284 222 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 222 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 222 G C 1.094 175.895 174.900 -0.165 0.000 1.009 222 G CA 0.246 45.272 45.100 -0.122 0.000 0.625 222 G HN 0.626 nan 8.290 nan 0.000 0.501 223 R N 0.795 121.213 120.500 -0.138 0.000 2.394 223 R HA 0.273 4.613 4.340 -0.000 0.000 0.220 223 R C 0.941 177.155 176.300 -0.143 0.000 0.887 223 R CA 0.393 56.404 56.100 -0.148 0.000 1.034 223 R CB 0.117 30.362 30.300 -0.091 0.000 1.179 223 R HN 0.160 nan 8.270 nan 0.000 0.561 224 K N 2.416 122.748 120.400 -0.112 0.000 2.171 224 K HA 0.125 4.445 4.320 -0.000 0.000 0.274 224 K C -0.810 175.727 176.600 -0.105 0.000 1.110 224 K CA -0.196 56.042 56.287 -0.083 0.000 0.952 224 K CB 0.428 32.896 32.500 -0.053 0.000 1.309 224 K HN 0.095 nan 8.250 nan 0.000 0.414 225 V N -0.127 119.705 119.914 -0.137 0.000 3.181 225 V HA 0.882 5.002 4.120 -0.000 0.000 0.308 225 V C 0.270 176.322 176.094 -0.070 0.000 1.214 225 V CA 0.033 62.239 62.300 -0.157 0.000 1.053 225 V CB 1.064 32.658 31.823 -0.381 0.000 1.069 225 V HN 0.848 nan 8.190 nan 0.000 0.441 226 G N 1.310 110.125 108.800 0.025 0.000 2.498 226 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.251 226 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.251 226 G C -0.716 174.267 174.900 0.139 0.000 1.170 226 G CA 0.309 45.540 45.100 0.217 0.000 0.944 226 G HN 1.193 nan 8.290 nan 0.000 0.567 227 D N 1.690 122.175 120.400 0.141 0.000 2.468 227 D HA 0.416 5.056 4.640 -0.000 0.000 0.218 227 D C 0.797 177.136 176.300 0.065 0.000 1.155 227 D CA -0.040 54.014 54.000 0.090 0.000 0.924 227 D CB 0.201 41.050 40.800 0.083 0.000 1.029 227 D HN 0.521 nan 8.370 nan 0.000 0.515 228 I N 1.477 122.076 120.570 0.048 0.000 2.752 228 I HA -0.076 4.094 4.170 -0.000 0.000 0.286 228 I C 1.308 177.442 176.117 0.028 0.000 1.180 228 I CA -0.004 61.315 61.300 0.031 0.000 1.404 228 I CB 0.225 38.238 38.000 0.021 0.000 1.389 228 I HN 0.415 nan 8.210 nan 0.000 0.549 229 A N 4.592 127.427 122.820 0.025 0.000 2.624 229 A HA -0.215 4.105 4.320 -0.000 0.000 0.302 229 A C 0.944 178.542 177.584 0.023 0.000 1.504 229 A CA 0.830 52.880 52.037 0.022 0.000 0.804 229 A CB -2.088 16.921 19.000 0.016 0.000 1.020 229 A HN 0.946 nan 8.150 nan 0.000 0.444 230 S N -1.150 114.567 115.700 0.029 0.000 2.552 230 S HA 0.262 4.732 4.470 -0.000 0.000 0.289 230 S C 0.832 175.445 174.600 0.022 0.000 1.304 230 S CA 0.431 58.648 58.200 0.028 0.000 1.063 230 S CB 0.858 64.078 63.200 0.033 0.000 0.848 230 S HN 0.540 nan 8.310 nan 0.000 0.499 231 K N 1.997 122.408 120.400 0.019 0.000 2.366 231 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 231 K C 0.777 177.386 176.600 0.016 0.000 1.044 231 K CA 0.642 56.938 56.287 0.016 0.000 0.973 231 K CB -0.127 32.382 32.500 0.014 0.000 0.767 231 K HN 0.884 nan 8.250 nan 0.000 0.475 232 R N -1.319 119.192 120.500 0.018 0.000 2.829 232 R HA 0.218 4.558 4.340 -0.000 0.000 0.283 232 R C -1.329 174.983 176.300 0.021 0.000 1.013 232 R CA -0.906 55.204 56.100 0.018 0.000 0.848 232 R CB 0.598 30.906 30.300 0.015 0.000 1.291 232 R HN -0.015 nan 8.270 nan 0.000 0.496 233 T N -2.238 112.328 114.554 0.020 0.000 2.812 233 T HA 0.834 5.184 4.350 -0.000 0.000 0.294 233 T C 0.572 175.283 174.700 0.018 0.000 1.159 233 T CA -0.196 61.917 62.100 0.022 0.000 1.008 233 T CB 1.404 70.287 68.868 0.025 0.000 1.289 233 T HN 1.806 nan 8.240 nan 0.000 0.514 234 G N 0.835 109.647 108.800 0.019 0.000 2.681 234 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.220 234 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.220 234 G C 0.106 175.015 174.900 0.015 0.000 1.353 234 G CA 0.118 45.228 45.100 0.016 0.000 0.872 234 G HN 0.942 nan 8.290 nan 0.000 0.557 235 R N -0.001 120.507 120.500 0.013 0.000 2.435 235 R HA 0.320 4.660 4.340 -0.000 0.000 0.221 235 R C 1.759 178.066 176.300 0.010 0.000 0.885 235 R CA 0.368 56.475 56.100 0.013 0.000 1.018 235 R CB 0.420 30.728 30.300 0.013 0.000 1.259 235 R HN 0.910 nan 8.270 nan 0.000 0.597 236 G N 0.867 109.672 108.800 0.009 0.000 2.590 236 G HA2 0.336 4.296 3.960 -0.000 0.000 0.276 236 G HA3 0.336 4.296 3.960 -0.000 0.000 0.276 236 G C 0.395 175.299 174.900 0.007 0.000 1.337 236 G CA 0.262 45.367 45.100 0.007 0.000 1.030 236 G HN 0.341 nan 8.290 nan 0.000 0.534 237 G N 0.000 108.804 108.800 0.006 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.103 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925