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 1vk2_1_A DATA FIRST_RESID 2 DATA SEQUENCE YTREELXEIV SERVKKCTAC PLHLNRTNVV VGEGNLDTRI VFVGEGPGEE DATA SEQUENCE EDKTGRPFVG RAGXLLTELL RESGIRREDV YICNVVKCRP PNNRTPTPEE DATA SEQUENCE QAACGHFLLA QIEIINPDVI VALGATALSF FVDGKKVSIT KVRGNPIDWL DATA SEQUENCE GGKKVIPTFH PSYLLRNRSN ELRRIVLEDI EKAKSFIKKE 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.907 175.900 0.012 0.000 1.272 2 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 2 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 3 T N -0.516 114.102 114.554 0.107 0.000 2.874 3 T HA 0.456 4.807 4.350 0.000 0.000 0.281 3 T C 0.941 175.713 174.700 0.120 0.000 0.994 3 T CA -0.712 61.426 62.100 0.063 0.000 1.015 3 T CB 1.670 70.559 68.868 0.034 0.000 1.028 3 T HN 0.847 nan 8.240 nan 0.000 0.523 4 R N 0.460 121.009 120.500 0.081 0.000 2.103 4 R HA -0.151 4.189 4.340 0.000 0.000 0.242 4 R C 2.310 178.643 176.300 0.056 0.000 1.142 4 R CA 1.960 58.102 56.100 0.069 0.000 0.960 4 R CB -0.403 29.917 30.300 0.033 0.000 0.858 4 R HN 0.721 nan 8.270 nan 0.000 0.439 5 E N 0.620 120.850 120.200 0.050 0.000 2.051 5 E HA -0.179 4.171 4.350 0.000 0.000 0.192 5 E C 1.845 178.478 176.600 0.054 0.000 0.991 5 E CA 1.369 57.798 56.400 0.048 0.000 0.799 5 E CB -0.029 29.697 29.700 0.043 0.000 0.748 5 E HN 0.403 nan 8.360 nan 0.000 0.449 6 E N 0.149 120.389 120.200 0.067 0.000 2.106 6 E HA -0.086 4.264 4.350 0.000 0.000 0.192 6 E C 0.604 177.246 176.600 0.069 0.000 0.984 6 E CA 0.209 56.652 56.400 0.071 0.000 0.806 6 E CB -0.047 29.708 29.700 0.092 0.000 0.750 6 E HN 0.176 nan 8.360 nan 0.000 0.458 10 I N 0.988 121.578 120.570 0.033 0.000 2.179 10 I HA -0.218 3.952 4.170 0.000 0.000 0.242 10 I C 2.049 178.194 176.117 0.048 0.000 1.088 10 I CA 1.398 62.721 61.300 0.038 0.000 1.357 10 I CB -0.226 37.796 38.000 0.037 0.000 1.051 10 I HN 0.048 nan 8.210 nan 0.000 0.409 11 V N -0.019 119.929 119.914 0.056 0.000 2.252 11 V HA -0.355 3.765 4.120 0.000 0.000 0.249 11 V C 2.613 178.668 176.094 -0.065 0.000 1.056 11 V CA 2.371 64.707 62.300 0.060 0.000 1.022 11 V CB -0.783 31.084 31.823 0.075 0.000 0.641 11 V HN 0.492 nan 8.190 nan 0.000 0.445 12 S N -0.802 114.866 115.700 -0.053 0.000 2.370 12 S HA -0.236 4.234 4.470 0.000 0.000 0.226 12 S C 2.016 176.561 174.600 -0.092 0.000 1.033 12 S CA 1.715 59.861 58.200 -0.090 0.000 1.011 12 S CB -0.305 62.875 63.200 -0.034 0.000 0.852 12 S HN 0.642 nan 8.310 nan 0.000 0.457 13 E N 0.955 121.132 120.200 -0.039 0.000 2.106 13 E HA -0.062 4.288 4.350 0.000 0.000 0.192 13 E C 2.348 178.936 176.600 -0.019 0.000 0.984 13 E CA 0.771 57.158 56.400 -0.022 0.000 0.806 13 E CB -0.301 29.401 29.700 0.004 0.000 0.750 13 E HN 0.564 nan 8.360 nan 0.000 0.458 14 R N 0.336 120.837 120.500 0.003 0.000 2.075 14 R HA -0.059 4.281 4.340 0.000 0.000 0.232 14 R C 2.512 178.785 176.300 -0.045 0.000 1.126 14 R CA 0.961 57.106 56.100 0.075 0.000 0.963 14 R CB -0.338 30.120 30.300 0.264 0.000 0.858 14 R HN 0.005 nan 8.270 nan 0.000 0.435 15 V N 1.620 121.304 119.914 -0.384 0.000 2.295 15 V HA -0.274 3.846 4.120 0.000 0.000 0.246 15 V C 2.072 178.034 176.094 -0.219 0.000 1.049 15 V CA 1.779 63.711 62.300 -0.612 0.000 1.024 15 V CB -0.390 30.988 31.823 -0.742 0.000 0.648 15 V HN 0.309 nan 8.190 nan 0.000 0.447 16 K N -0.090 120.226 120.400 -0.140 0.000 2.152 16 K HA -0.184 4.136 4.320 0.000 0.000 0.206 16 K C 1.990 178.576 176.600 -0.024 0.000 1.048 16 K CA 1.328 57.577 56.287 -0.065 0.000 0.933 16 K CB -0.170 32.303 32.500 -0.046 0.000 0.721 16 K HN 0.416 nan 8.250 nan 0.000 0.447 17 K N -0.010 120.384 120.400 -0.011 0.000 2.393 17 K HA 0.049 4.369 4.320 0.000 0.000 0.193 17 K C 0.376 176.987 176.600 0.018 0.000 1.026 17 K CA -0.221 56.072 56.287 0.011 0.000 1.064 17 K CB 0.313 32.827 32.500 0.025 0.000 0.833 17 K HN 0.080 nan 8.250 nan 0.000 0.521 18 C N 2.347 121.671 119.300 0.040 0.000 2.632 18 C HA 0.107 4.567 4.460 0.000 0.000 0.415 18 C C 1.461 176.427 174.990 -0.041 0.000 1.332 18 C CA 0.129 59.197 59.018 0.084 0.000 1.874 18 C CB -0.338 27.535 27.740 0.222 0.000 2.596 18 C HN 0.555 nan 8.230 nan 0.000 0.590 19 T N 2.039 116.500 114.554 -0.156 0.000 3.339 19 T HA 0.319 4.670 4.350 0.000 0.000 0.292 19 T C 0.889 175.449 174.700 -0.233 0.000 1.012 19 T CA 0.377 62.154 62.100 -0.538 0.000 0.937 19 T CB 0.173 68.600 68.868 -0.735 0.000 1.164 19 T HN 0.839 nan 8.240 nan 0.000 0.509 20 A N 0.784 123.594 122.820 -0.017 0.000 2.168 20 A HA 0.412 4.732 4.320 0.000 0.000 0.215 20 A C 1.412 179.040 177.584 0.074 0.000 1.152 20 A CA 0.511 52.570 52.037 0.036 0.000 0.716 20 A CB -0.908 18.140 19.000 0.079 0.000 0.794 20 A HN 1.053 nan 8.150 nan 0.000 0.465 21 C N -5.358 114.019 119.300 0.129 0.000 3.236 21 C HA 0.737 5.197 4.460 0.000 0.000 0.312 21 C C -2.382 172.755 174.990 0.245 0.000 1.374 21 C CA -1.419 57.688 59.018 0.149 0.000 1.455 21 C CB 0.768 28.580 27.740 0.120 0.000 1.834 21 C HN 0.100 nan 8.230 nan 0.000 0.460 22 P HA 0.022 nan 4.420 nan 0.000 0.226 22 P C 1.481 178.789 177.300 0.012 0.000 1.153 22 P CA 1.016 64.167 63.100 0.086 0.000 0.777 22 P CB -0.028 31.694 31.700 0.035 0.000 0.794 23 L N -0.403 120.859 121.223 0.065 0.000 2.265 23 L HA -0.182 4.158 4.340 0.000 0.000 0.215 23 L C 2.740 179.622 176.870 0.021 0.000 1.117 23 L CA 1.178 56.035 54.840 0.028 0.000 0.782 23 L CB -1.329 40.758 42.059 0.048 0.000 0.914 23 L HN 0.263 nan 8.230 nan 0.000 0.441 24 H N 0.466 119.550 119.070 0.023 0.000 2.489 24 H HA -0.137 4.419 4.556 0.000 0.000 0.293 24 H C 1.932 177.267 175.328 0.010 0.000 1.066 24 H CA 1.111 57.170 56.048 0.018 0.000 1.305 24 H CB -0.361 29.419 29.762 0.030 0.000 1.386 24 H HN 0.389 nan 8.280 nan 0.000 0.551 25 L N 0.242 121.073 121.223 -0.653 0.000 2.376 25 L HA -0.065 4.275 4.340 0.000 0.000 0.219 25 L C 2.150 178.911 176.870 -0.181 0.000 1.133 25 L CA 1.066 55.638 54.840 -0.447 0.000 0.816 25 L CB -0.274 41.540 42.059 -0.408 0.000 0.933 25 L HN 0.267 nan 8.230 nan 0.000 0.449 26 N N -0.162 118.463 118.700 -0.125 0.000 2.432 26 N HA -0.051 4.689 4.740 0.000 0.000 0.174 26 N C 0.892 176.376 175.510 -0.044 0.000 1.037 26 N CA -0.097 52.912 53.050 -0.069 0.000 0.892 26 N CB 0.379 38.834 38.487 -0.054 0.000 1.049 26 N HN 0.041 nan 8.380 nan 0.000 0.442 27 R N 0.354 120.834 120.500 -0.032 0.000 2.490 27 R HA 0.205 4.545 4.340 0.000 0.000 0.278 27 R C 0.155 176.445 176.300 -0.016 0.000 1.069 27 R CA 0.208 56.296 56.100 -0.020 0.000 1.080 27 R CB -0.130 30.163 30.300 -0.012 0.000 1.030 27 R HN -0.071 nan 8.270 nan 0.000 0.491 28 T N 1.058 115.601 114.554 -0.018 0.000 2.809 28 T HA 0.063 4.413 4.350 0.000 0.000 0.260 28 T C 0.156 174.848 174.700 -0.014 0.000 1.039 28 T CA 0.881 62.972 62.100 -0.015 0.000 1.141 28 T CB -0.024 68.833 68.868 -0.018 0.000 0.869 28 T HN 0.570 nan 8.240 nan 0.000 0.437 29 N N 1.129 119.817 118.700 -0.019 0.000 2.235 29 N HA 0.420 5.160 4.740 0.000 0.000 0.293 29 N C -0.740 174.751 175.510 -0.031 0.000 1.083 29 N CA -0.444 52.592 53.050 -0.023 0.000 0.801 29 N CB 2.823 41.294 38.487 -0.026 0.000 1.559 29 N HN 0.126 nan 8.380 nan 0.000 0.472 30 V N -0.608 119.284 119.914 -0.037 0.000 3.096 30 V HA 0.424 4.544 4.120 0.000 0.000 0.306 30 V C 0.150 176.207 176.094 -0.062 0.000 1.088 30 V CA -0.216 62.051 62.300 -0.055 0.000 1.129 30 V CB 0.820 32.595 31.823 -0.081 0.000 1.014 30 V HN 0.309 nan 8.190 nan 0.000 0.486 31 V N 4.095 123.966 119.914 -0.072 0.000 2.340 31 V HA 0.245 4.365 4.120 0.000 0.000 0.277 31 V C 0.725 176.775 176.094 -0.073 0.000 1.017 31 V CA -0.156 62.102 62.300 -0.070 0.000 0.820 31 V CB 0.951 32.727 31.823 -0.077 0.000 1.028 31 V HN 0.843 nan 8.190 nan 0.000 0.436 32 V N 3.276 123.150 119.914 -0.066 0.000 2.346 32 V HA 0.392 4.513 4.120 0.000 0.000 0.244 32 V C 1.192 177.286 176.094 -0.001 0.000 1.037 32 V CA 1.771 64.041 62.300 -0.051 0.000 1.029 32 V CB -0.379 31.419 31.823 -0.042 0.000 0.663 32 V HN 1.064 nan 8.190 nan 0.000 0.454 33 G N -0.564 108.215 108.800 -0.035 0.000 2.321 33 G HA2 0.331 4.291 3.960 0.000 0.000 0.339 33 G HA3 0.331 4.291 3.960 0.000 0.000 0.339 33 G C -1.325 173.411 174.900 -0.274 0.000 1.518 33 G CA -0.249 44.756 45.100 -0.158 0.000 0.994 33 G HN 0.280 nan 8.290 nan 0.000 0.668 34 E N -0.464 119.342 120.200 -0.656 0.000 2.372 34 E HA 0.663 5.013 4.350 0.000 0.000 0.279 34 E C 0.322 176.642 176.600 -0.467 0.000 0.946 34 E CA 0.309 56.484 56.400 -0.374 0.000 0.769 34 E CB 1.985 31.581 29.700 -0.173 0.000 1.230 34 E HN 2.425 nan 8.360 nan 0.000 0.442 35 G N 2.767 111.549 108.800 -0.029 0.000 2.301 35 G HA2 -0.153 3.807 3.960 0.000 0.000 0.194 35 G HA3 -0.153 3.807 3.960 0.000 0.000 0.194 35 G C -1.175 173.895 174.900 0.284 0.000 1.266 35 G CA -0.360 44.802 45.100 0.104 0.000 1.210 35 G HN 0.566 nan 8.290 nan 0.000 0.524 36 N N 1.378 120.233 118.700 0.257 0.000 2.408 36 N HA 0.419 5.159 4.740 0.000 0.000 0.257 36 N C 1.593 177.203 175.510 0.167 0.000 1.064 36 N CA -0.380 52.775 53.050 0.176 0.000 0.952 36 N CB 0.647 39.209 38.487 0.125 0.000 1.093 36 N HN 0.492 nan 8.380 nan 0.000 0.490 37 L N 1.555 122.832 121.223 0.091 0.000 2.549 37 L HA 0.019 4.359 4.340 0.000 0.000 0.229 37 L C 0.294 177.159 176.870 -0.008 0.000 1.158 37 L CA 0.725 55.554 54.840 -0.019 0.000 0.842 37 L CB -0.019 42.028 42.059 -0.020 0.000 0.952 37 L HN 0.480 nan 8.230 nan 0.000 0.452 38 D N -0.952 119.465 120.400 0.029 0.000 2.462 38 D HA 0.038 4.678 4.640 0.000 0.000 0.221 38 D C 0.841 177.167 176.300 0.042 0.000 1.173 38 D CA 0.148 54.165 54.000 0.029 0.000 0.831 38 D CB 0.576 41.394 40.800 0.030 0.000 1.001 38 D HN 0.014 nan 8.370 nan 0.000 0.499 39 T N 0.329 114.919 114.554 0.060 0.000 2.926 39 T HA 0.018 4.368 4.350 0.000 0.000 0.307 39 T C 1.263 175.996 174.700 0.055 0.000 1.059 39 T CA -0.056 62.090 62.100 0.077 0.000 1.122 39 T CB 0.893 69.839 68.868 0.131 0.000 0.972 39 T HN -0.143 nan 8.240 nan 0.000 0.545 40 R N 2.733 123.263 120.500 0.051 0.000 2.317 40 R HA 0.373 4.713 4.340 0.000 0.000 0.208 40 R C 0.300 176.611 176.300 0.019 0.000 0.914 40 R CA 0.130 56.252 56.100 0.037 0.000 1.060 40 R CB -0.662 29.661 30.300 0.037 0.000 1.015 40 R HN 0.682 nan 8.270 nan 0.000 0.498 41 I N 0.205 120.789 120.570 0.023 0.000 2.534 41 I HA 0.280 4.450 4.170 0.000 0.000 0.288 41 I C -1.363 174.737 176.117 -0.029 0.000 1.077 41 I CA -0.817 60.450 61.300 -0.054 0.000 1.051 41 I CB 2.031 39.993 38.000 -0.064 0.000 1.234 41 I HN -0.336 nan 8.210 nan 0.000 0.425 42 V N 7.638 127.474 119.914 -0.129 0.000 2.513 42 V HA 0.491 4.611 4.120 0.000 0.000 0.299 42 V C -0.741 175.203 176.094 -0.249 0.000 1.035 42 V CA -0.421 61.874 62.300 -0.009 0.000 0.889 42 V CB 1.772 33.636 31.823 0.068 0.000 0.988 42 V HN 0.470 nan 8.190 nan 0.000 0.440 43 F N 3.132 123.088 119.950 0.011 0.000 2.436 43 F HA 0.681 5.208 4.527 0.000 0.000 0.340 43 F C 0.016 175.823 175.800 0.012 0.000 1.113 43 F CA -0.716 57.256 58.000 -0.048 0.000 1.022 43 F CB 1.922 40.839 39.000 -0.139 0.000 1.128 43 F HN 0.127 nan 8.300 nan 0.000 0.466 44 V N 2.977 122.985 119.914 0.157 0.000 2.483 44 V HA 0.744 4.864 4.120 0.000 0.000 0.297 44 V C 0.202 176.433 176.094 0.229 0.000 1.027 44 V CA -0.632 61.778 62.300 0.183 0.000 0.855 44 V CB 1.199 33.122 31.823 0.167 0.000 0.995 44 V HN 0.928 nan 8.190 nan 0.000 0.424 45 G N 2.299 111.296 108.800 0.328 0.000 2.828 45 G HA2 0.472 4.432 3.960 0.000 0.000 0.244 45 G HA3 0.472 4.432 3.960 0.000 0.000 0.244 45 G C 0.419 175.468 174.900 0.249 0.000 1.365 45 G CA 0.186 45.524 45.100 0.398 0.000 1.041 45 G HN 0.662 nan 8.290 nan 0.000 0.560 46 E N -1.577 118.779 120.200 0.261 0.000 2.045 46 E HA 0.364 4.715 4.350 0.000 0.000 0.190 46 E C 0.979 177.596 176.600 0.028 0.000 0.968 46 E CA 0.884 57.355 56.400 0.118 0.000 0.813 46 E CB 0.180 29.921 29.700 0.069 0.000 0.780 46 E HN 0.725 nan 8.360 nan 0.000 0.455 47 G N -0.049 108.738 108.800 -0.021 0.000 2.349 47 G HA2 0.309 4.269 3.960 0.000 0.000 0.294 47 G HA3 0.309 4.269 3.960 0.000 0.000 0.294 47 G C -3.029 171.796 174.900 -0.126 0.000 1.380 47 G CA -1.072 43.990 45.100 -0.064 0.000 0.811 47 G HN -0.022 nan 8.290 nan 0.000 0.519 48 P HA 0.450 nan 4.420 nan 0.000 0.275 48 P C 0.514 177.748 177.300 -0.111 0.000 1.228 48 P CA 0.207 63.225 63.100 -0.137 0.000 0.786 48 P CB 1.459 33.101 31.700 -0.097 0.000 0.927 49 G N 0.880 109.611 108.800 -0.116 0.000 2.702 49 G HA2 0.136 4.096 3.960 0.000 0.000 0.254 49 G HA3 0.136 4.096 3.960 0.000 0.000 0.254 49 G C 0.574 175.438 174.900 -0.060 0.000 1.380 49 G CA -0.391 44.662 45.100 -0.078 0.000 1.042 49 G HN 0.431 nan 8.290 nan 0.000 0.557 50 E N -0.369 119.805 120.200 -0.043 0.000 2.051 50 E HA -0.126 4.224 4.350 0.000 0.000 0.192 50 E C 2.313 178.893 176.600 -0.033 0.000 0.991 50 E CA 1.490 57.870 56.400 -0.034 0.000 0.799 50 E CB 0.070 29.755 29.700 -0.025 0.000 0.748 50 E HN 0.511 nan 8.360 nan 0.000 0.449 51 E N 0.683 120.863 120.200 -0.032 0.000 2.107 51 E HA -0.152 4.198 4.350 0.000 0.000 0.191 51 E C 1.861 178.439 176.600 -0.037 0.000 0.982 51 E CA 0.877 57.260 56.400 -0.027 0.000 0.809 51 E CB 0.018 29.707 29.700 -0.018 0.000 0.756 51 E HN 0.160 nan 8.360 nan 0.000 0.459 52 E N 0.622 120.789 120.200 -0.056 0.000 2.058 52 E HA -0.211 4.139 4.350 0.000 0.000 0.194 52 E C 1.715 178.281 176.600 -0.057 0.000 0.997 52 E CA 1.528 57.886 56.400 -0.070 0.000 0.801 52 E CB -0.278 29.352 29.700 -0.117 0.000 0.746 52 E HN 0.234 nan 8.360 nan 0.000 0.450 53 D N -0.030 120.338 120.400 -0.052 0.000 2.144 53 D HA -0.142 4.498 4.640 0.000 0.000 0.199 53 D C 1.745 178.025 176.300 -0.032 0.000 0.984 53 D CA 1.190 55.165 54.000 -0.042 0.000 0.834 53 D CB 0.170 40.947 40.800 -0.039 0.000 0.955 53 D HN -0.095 nan 8.370 nan 0.000 0.465 54 K N -1.319 119.064 120.400 -0.029 0.000 2.217 54 K HA -0.021 4.299 4.320 0.000 0.000 0.202 54 K C 2.258 178.845 176.600 -0.021 0.000 1.051 54 K CA 1.526 57.800 56.287 -0.023 0.000 0.952 54 K CB -0.613 31.875 32.500 -0.020 0.000 0.736 54 K HN 0.635 nan 8.250 nan 0.000 0.453 55 T N -4.901 109.638 114.554 -0.025 0.000 2.990 55 T HA 0.291 4.642 4.350 0.000 0.000 0.250 55 T C 1.588 176.273 174.700 -0.025 0.000 1.041 55 T CA 0.740 62.827 62.100 -0.022 0.000 1.010 55 T CB 0.701 69.556 68.868 -0.021 0.000 1.003 55 T HN 0.482 nan 8.240 nan 0.000 0.499 56 G N 1.845 110.626 108.800 -0.032 0.000 2.148 56 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 56 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 56 G C 0.052 174.927 174.900 -0.041 0.000 0.981 56 G CA 0.085 45.163 45.100 -0.036 0.000 0.670 56 G HN 0.708 nan 8.290 nan 0.000 0.528 57 R N 0.571 121.045 120.500 -0.042 0.000 2.740 57 R HA 0.553 4.893 4.340 0.000 0.000 0.282 57 R C -2.609 173.659 176.300 -0.053 0.000 0.969 57 R CA -1.934 54.141 56.100 -0.042 0.000 0.918 57 R CB 2.573 32.856 30.300 -0.028 0.000 1.175 57 R HN 0.125 nan 8.270 nan 0.000 0.464 58 P HA 0.151 nan 4.420 nan 0.000 0.282 58 P C -0.660 176.668 177.300 0.048 0.000 1.249 58 P CA -0.285 62.781 63.100 -0.057 0.000 0.806 58 P CB 0.503 32.203 31.700 -0.000 0.000 0.984 59 F N 0.334 120.262 119.950 -0.036 0.000 2.866 59 F HA -0.206 4.321 4.527 0.000 0.000 0.254 59 F C 1.193 176.968 175.800 -0.042 0.000 1.009 59 F CA 0.968 58.946 58.000 -0.037 0.000 0.907 59 F CB -2.000 36.960 39.000 -0.067 0.000 0.859 59 F HN 0.196 nan 8.300 nan 0.000 0.842 60 V N -2.583 117.369 119.914 0.064 0.000 3.604 60 V HA 0.538 4.658 4.120 0.000 0.000 0.277 60 V C 1.470 177.581 176.094 0.028 0.000 1.399 60 V CA 0.710 63.032 62.300 0.037 0.000 1.034 60 V CB 0.140 31.967 31.823 0.006 0.000 0.824 60 V HN 0.535 nan 8.190 nan 0.000 0.439 61 G N 0.476 109.292 108.800 0.027 0.000 2.504 61 G HA2 0.272 4.232 3.960 0.000 0.000 0.257 61 G HA3 0.272 4.232 3.960 0.000 0.000 0.257 61 G C 0.877 175.807 174.900 0.050 0.000 1.451 61 G CA -0.261 44.854 45.100 0.025 0.000 1.059 61 G HN 0.103 nan 8.290 nan 0.000 0.550 62 R N -0.414 120.113 120.500 0.046 0.000 2.081 62 R HA -0.080 4.260 4.340 0.000 0.000 0.235 62 R C 2.799 179.147 176.300 0.080 0.000 1.131 62 R CA 1.473 57.602 56.100 0.049 0.000 0.960 62 R CB -1.296 29.026 30.300 0.037 0.000 0.856 62 R HN 0.445 nan 8.270 nan 0.000 0.436 63 A N 1.171 124.068 122.820 0.130 0.000 1.933 63 A HA 0.018 4.339 4.320 0.000 0.000 0.218 63 A C 1.527 179.248 177.584 0.228 0.000 1.175 63 A CA 1.342 53.502 52.037 0.205 0.000 0.628 63 A CB -0.809 18.395 19.000 0.340 0.000 0.814 63 A HN 0.381 nan 8.150 nan 0.000 0.444 67 L N 0.914 122.073 121.223 -0.107 0.000 2.012 67 L HA -0.103 4.237 4.340 0.000 0.000 0.210 67 L C 2.047 178.779 176.870 -0.230 0.000 1.073 67 L CA 2.980 57.679 54.840 -0.236 0.000 0.748 67 L CB -0.999 40.795 42.059 -0.443 0.000 0.891 67 L HN 0.405 nan 8.230 nan 0.000 0.431 68 T N -0.430 114.024 114.554 -0.167 0.000 2.699 68 T HA -0.184 4.166 4.350 0.000 0.000 0.268 68 T C 1.719 176.348 174.700 -0.119 0.000 1.036 68 T CA 1.694 63.708 62.100 -0.143 0.000 1.147 68 T CB -0.227 68.588 68.868 -0.089 0.000 0.862 68 T HN 0.382 nan 8.240 nan 0.000 0.446 69 E N 0.841 120.987 120.200 -0.091 0.000 2.112 69 E HA 0.085 4.435 4.350 0.000 0.000 0.190 69 E C 2.362 178.918 176.600 -0.074 0.000 0.979 69 E CA 0.458 56.817 56.400 -0.068 0.000 0.814 69 E CB -0.462 29.210 29.700 -0.047 0.000 0.762 69 E HN 0.472 nan 8.360 nan 0.000 0.460 70 L N 0.448 121.617 121.223 -0.091 0.000 2.042 70 L HA -0.185 4.155 4.340 0.000 0.000 0.210 70 L C 2.567 179.377 176.870 -0.100 0.000 1.076 70 L CA 0.961 55.751 54.840 -0.083 0.000 0.749 70 L CB -0.548 41.459 42.059 -0.087 0.000 0.893 70 L HN 0.104 nan 8.230 nan 0.000 0.432 71 L N -0.544 120.578 121.223 -0.167 0.000 2.017 71 L HA -0.226 4.114 4.340 0.000 0.000 0.208 71 L C 2.873 179.685 176.870 -0.096 0.000 1.073 71 L CA 1.302 56.036 54.840 -0.176 0.000 0.745 71 L CB -0.550 41.334 42.059 -0.292 0.000 0.894 71 L HN 0.266 nan 8.230 nan 0.000 0.432 72 R N 0.716 121.165 120.500 -0.086 0.000 2.103 72 R HA -0.219 4.121 4.340 0.000 0.000 0.242 72 R C 1.954 178.232 176.300 -0.036 0.000 1.142 72 R CA 1.917 57.984 56.100 -0.054 0.000 0.960 72 R CB -0.122 30.148 30.300 -0.049 0.000 0.858 72 R HN 0.421 nan 8.270 nan 0.000 0.439 73 E N -0.445 119.734 120.200 -0.036 0.000 2.418 73 E HA -0.035 4.315 4.350 0.000 0.000 0.197 73 E C 1.045 177.637 176.600 -0.013 0.000 1.026 73 E CA 0.928 57.315 56.400 -0.022 0.000 0.862 73 E CB 0.355 30.043 29.700 -0.020 0.000 0.799 73 E HN 0.277 nan 8.360 nan 0.000 0.518 74 S N -0.358 115.333 115.700 -0.014 0.000 2.577 74 S HA 0.199 4.669 4.470 0.000 0.000 0.219 74 S C 1.117 175.720 174.600 0.006 0.000 0.962 74 S CA 0.304 58.506 58.200 0.004 0.000 0.921 74 S CB 0.932 64.144 63.200 0.021 0.000 0.789 74 S HN 0.434 nan 8.310 nan 0.000 0.497 75 G N 1.839 110.635 108.800 -0.005 0.000 2.198 75 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 75 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 75 G C -0.169 174.731 174.900 0.000 0.000 1.042 75 G CA -0.117 44.981 45.100 -0.002 0.000 0.791 75 G HN 0.525 nan 8.290 nan 0.000 0.502 76 I N -0.154 120.409 120.570 -0.013 0.000 2.466 76 I HA 0.425 4.595 4.170 0.000 0.000 0.289 76 I C 0.619 176.712 176.117 -0.040 0.000 1.026 76 I CA -0.963 60.330 61.300 -0.011 0.000 1.078 76 I CB 1.653 39.651 38.000 -0.003 0.000 1.249 76 I HN -0.017 nan 8.210 nan 0.000 0.429 77 R N 4.924 125.410 120.500 -0.024 0.000 2.308 77 R HA 0.354 4.695 4.340 0.000 0.000 0.305 77 R C 0.970 177.243 176.300 -0.045 0.000 1.053 77 R CA -0.518 55.562 56.100 -0.034 0.000 0.957 77 R CB 1.282 31.573 30.300 -0.014 0.000 1.022 77 R HN 0.584 nan 8.270 nan 0.000 0.461 78 R N 1.653 122.109 120.500 -0.074 0.000 2.117 78 R HA -0.207 4.133 4.340 0.000 0.000 0.243 78 R C 1.121 177.398 176.300 -0.039 0.000 1.143 78 R CA 1.755 57.801 56.100 -0.090 0.000 0.968 78 R CB 0.129 30.369 30.300 -0.099 0.000 0.863 78 R HN 0.567 nan 8.270 nan 0.000 0.444 79 E N 0.166 120.355 120.200 -0.019 0.000 2.204 79 E HA -0.156 4.194 4.350 0.000 0.000 0.195 79 E C 1.124 177.743 176.600 0.032 0.000 0.990 79 E CA 1.075 57.479 56.400 0.006 0.000 0.821 79 E CB -0.053 29.650 29.700 0.006 0.000 0.750 79 E HN 0.278 nan 8.360 nan 0.000 0.477 80 D N -0.231 120.188 120.400 0.032 0.000 2.347 80 D HA -0.004 4.636 4.640 0.000 0.000 0.213 80 D C 0.718 177.071 176.300 0.088 0.000 0.985 80 D CA 0.386 54.418 54.000 0.053 0.000 0.879 80 D CB 0.364 41.189 40.800 0.042 0.000 0.919 80 D HN 0.165 nan 8.370 nan 0.000 0.526 81 V N -2.654 117.321 119.914 0.101 0.000 3.229 81 V HA 0.576 4.696 4.120 0.000 0.000 0.310 81 V C -0.976 175.247 176.094 0.216 0.000 1.206 81 V CA -1.051 61.356 62.300 0.179 0.000 1.051 81 V CB 1.907 33.881 31.823 0.251 0.000 1.183 81 V HN -0.093 nan 8.190 nan 0.000 0.466 82 Y N 0.107 120.488 120.300 0.136 0.000 2.409 82 Y HA 0.812 5.362 4.550 0.000 0.000 0.343 82 Y C -0.600 175.396 175.900 0.160 0.000 0.973 82 Y CA -0.995 57.173 58.100 0.113 0.000 1.064 82 Y CB 1.736 40.248 38.460 0.086 0.000 1.207 82 Y HN 0.681 nan 8.280 nan 0.000 0.452 83 I N 6.442 126.824 120.570 -0.315 0.000 2.533 83 I HA 0.540 4.710 4.170 0.000 0.000 0.290 83 I C -0.803 175.224 176.117 -0.151 0.000 1.056 83 I CA -0.525 60.727 61.300 -0.081 0.000 1.057 83 I CB 1.249 39.214 38.000 -0.059 0.000 1.240 83 I HN 0.844 nan 8.210 nan 0.000 0.423 84 C N 3.225 122.580 119.300 0.092 0.000 3.251 84 C HA 0.672 5.132 4.460 0.000 0.000 0.376 84 C C -1.448 173.628 174.990 0.143 0.000 1.791 84 C CA -0.748 58.322 59.018 0.086 0.000 1.163 84 C CB 1.956 29.780 27.740 0.141 0.000 2.128 84 C HN 0.708 nan 8.230 nan 0.000 0.429 85 N N -0.700 118.034 118.700 0.056 0.000 2.525 85 N HA 0.473 5.213 4.740 0.000 0.000 0.270 85 N C 0.491 175.966 175.510 -0.059 0.000 1.321 85 N CA -0.503 52.563 53.050 0.026 0.000 0.797 85 N CB 2.027 40.505 38.487 -0.015 0.000 1.529 85 N HN 0.563 nan 8.380 nan 0.000 0.491 86 V N 0.029 119.894 119.914 -0.081 0.000 2.358 86 V HA -0.086 4.034 4.120 0.000 0.000 0.246 86 V C 0.966 177.018 176.094 -0.069 0.000 1.047 86 V CA 1.315 63.517 62.300 -0.162 0.000 1.035 86 V CB -0.141 31.622 31.823 -0.101 0.000 0.658 86 V HN 0.619 nan 8.190 nan 0.000 0.452 87 V N -2.432 117.468 119.914 -0.023 0.000 2.667 87 V HA 0.647 4.767 4.120 0.000 0.000 0.308 87 V C 0.504 176.590 176.094 -0.012 0.000 1.048 87 V CA -0.739 61.565 62.300 0.007 0.000 0.928 87 V CB 1.942 33.779 31.823 0.023 0.000 1.004 87 V HN 0.011 nan 8.190 nan 0.000 0.444 88 K N 1.548 121.947 120.400 -0.002 0.000 2.352 88 K HA 0.429 4.749 4.320 0.000 0.000 0.194 88 K C 0.063 176.642 176.600 -0.036 0.000 1.038 88 K CA 0.572 56.835 56.287 -0.040 0.000 1.023 88 K CB -0.119 32.329 32.500 -0.086 0.000 0.840 88 K HN 0.864 nan 8.250 nan 0.000 0.519 89 C N 1.248 120.543 119.300 -0.008 0.000 2.382 89 C HA 0.437 4.897 4.460 0.000 0.000 0.327 89 C C 0.070 175.051 174.990 -0.015 0.000 1.250 89 C CA -1.419 57.595 59.018 -0.005 0.000 1.707 89 C CB 1.068 28.824 27.740 0.027 0.000 2.272 89 C HN 0.341 nan 8.230 nan 0.000 0.506 90 R N 3.022 123.506 120.500 -0.027 0.000 2.421 90 R HA 0.209 4.549 4.340 0.000 0.000 0.305 90 R C -2.445 173.840 176.300 -0.025 0.000 1.039 90 R CA -0.634 55.446 56.100 -0.034 0.000 1.003 90 R CB 0.390 30.666 30.300 -0.039 0.000 0.959 90 R HN 0.442 nan 8.270 nan 0.000 0.427 91 P HA 0.135 nan 4.420 nan 0.000 0.272 91 P C -2.531 174.754 177.300 -0.024 0.000 1.223 91 P CA -1.410 61.678 63.100 -0.020 0.000 0.784 91 P CB 0.268 31.959 31.700 -0.015 0.000 0.923 92 P HA -0.059 nan 4.420 nan 0.000 0.262 92 P C -0.176 177.111 177.300 -0.021 0.000 1.182 92 P CA 0.719 63.805 63.100 -0.024 0.000 0.761 92 P CB -0.460 31.227 31.700 -0.023 0.000 0.795 93 N N 1.892 120.580 118.700 -0.021 0.000 2.708 93 N HA -0.249 4.491 4.740 0.000 0.000 0.251 93 N C -0.339 175.158 175.510 -0.022 0.000 1.123 93 N CA 0.557 53.595 53.050 -0.019 0.000 0.739 93 N CB -1.711 36.767 38.487 -0.016 0.000 1.113 93 N HN 0.507 nan 8.380 nan 0.000 0.561 94 N N -1.670 117.014 118.700 -0.026 0.000 2.714 94 N HA -0.231 4.509 4.740 0.000 0.000 0.250 94 N C 0.081 175.572 175.510 -0.032 0.000 1.117 94 N CA 1.737 54.767 53.050 -0.033 0.000 0.719 94 N CB -1.137 37.329 38.487 -0.035 0.000 1.081 94 N HN 0.770 nan 8.380 nan 0.000 0.557 95 R N -0.395 120.091 120.500 -0.024 0.000 2.738 95 R HA 0.336 4.676 4.340 0.000 0.000 0.268 95 R C -0.010 176.277 176.300 -0.022 0.000 1.062 95 R CA -0.089 55.999 56.100 -0.020 0.000 1.158 95 R CB 0.122 30.414 30.300 -0.014 0.000 1.046 95 R HN -0.075 nan 8.270 nan 0.000 0.493 96 T N 3.583 118.125 114.554 -0.020 0.000 2.934 96 T HA 0.099 4.449 4.350 0.000 0.000 0.306 96 T C -1.898 172.799 174.700 -0.004 0.000 1.042 96 T CA -0.615 61.475 62.100 -0.016 0.000 1.145 96 T CB 0.271 69.133 68.868 -0.010 0.000 0.982 96 T HN 0.574 nan 8.240 nan 0.000 0.544 97 P HA 0.107 nan 4.420 nan 0.000 0.271 97 P C 0.315 177.627 177.300 0.019 0.000 1.218 97 P CA -0.410 62.697 63.100 0.012 0.000 0.780 97 P CB 0.258 31.969 31.700 0.018 0.000 0.901 98 T N -0.059 114.508 114.554 0.022 0.000 2.860 98 T HA 0.184 4.534 4.350 0.000 0.000 0.299 98 T C -1.699 173.019 174.700 0.030 0.000 1.045 98 T CA -1.507 60.606 62.100 0.023 0.000 1.071 98 T CB -0.250 68.631 68.868 0.021 0.000 0.985 98 T HN 0.190 nan 8.240 nan 0.000 0.537 99 P HA -0.096 nan 4.420 nan 0.000 0.216 99 P C 1.199 178.521 177.300 0.036 0.000 1.150 99 P CA 1.101 64.221 63.100 0.033 0.000 0.843 99 P CB 0.045 31.760 31.700 0.024 0.000 0.787 100 E N -0.180 120.039 120.200 0.032 0.000 2.072 100 E HA -0.162 4.188 4.350 0.000 0.000 0.191 100 E C 1.967 178.595 176.600 0.048 0.000 0.985 100 E CA 1.163 57.584 56.400 0.035 0.000 0.801 100 E CB -0.739 28.978 29.700 0.029 0.000 0.750 100 E HN 0.426 nan 8.360 nan 0.000 0.452 101 E N 0.448 120.678 120.200 0.050 0.000 2.072 101 E HA -0.183 4.167 4.350 0.000 0.000 0.191 101 E C 2.126 178.770 176.600 0.073 0.000 0.985 101 E CA 0.982 57.419 56.400 0.062 0.000 0.801 101 E CB -0.079 29.653 29.700 0.053 0.000 0.750 101 E HN 0.308 nan 8.360 nan 0.000 0.452 102 Q N 0.456 120.297 119.800 0.068 0.000 2.084 102 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 102 Q C 2.274 178.339 176.000 0.108 0.000 0.978 102 Q CA 1.471 57.325 55.803 0.085 0.000 0.844 102 Q CB -0.225 28.563 28.738 0.083 0.000 0.898 102 Q HN 0.249 nan 8.270 nan 0.000 0.426 103 A N 1.156 124.027 122.820 0.085 0.000 1.902 103 A HA -0.124 4.196 4.320 0.000 0.000 0.217 103 A C 2.316 179.955 177.584 0.093 0.000 1.181 103 A CA 1.605 53.689 52.037 0.079 0.000 0.623 103 A CB -0.837 18.189 19.000 0.043 0.000 0.818 103 A HN 0.401 nan 8.150 nan 0.000 0.443 104 A N -1.677 121.197 122.820 0.089 0.000 1.933 104 A HA -0.174 4.146 4.320 0.000 0.000 0.218 104 A C 2.290 179.977 177.584 0.171 0.000 1.175 104 A CA 1.636 53.735 52.037 0.103 0.000 0.628 104 A CB -1.118 17.937 19.000 0.093 0.000 0.814 104 A HN 0.658 nan 8.150 nan 0.000 0.444 105 C N -0.989 118.402 119.300 0.152 0.000 2.563 105 C HA 0.276 4.736 4.460 0.000 0.000 0.268 105 C C 2.759 177.776 174.990 0.046 0.000 1.365 105 C CA 0.302 59.411 59.018 0.151 0.000 1.754 105 C CB -1.450 26.381 27.740 0.152 0.000 1.932 105 C HN 0.636 nan 8.230 nan 0.000 0.536 106 G N 0.528 109.402 108.800 0.125 0.000 2.422 106 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 106 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 106 G C 1.472 176.472 174.900 0.167 0.000 1.140 106 G CA 1.215 46.444 45.100 0.215 0.000 0.775 106 G HN 0.811 nan 8.290 nan 0.000 0.545 107 H N -0.293 118.774 119.070 -0.006 0.000 2.422 107 H HA -0.058 4.498 4.556 0.000 0.000 0.298 107 H C 2.016 177.304 175.328 -0.066 0.000 1.098 107 H CA 1.114 57.116 56.048 -0.078 0.000 1.315 107 H CB -0.761 28.863 29.762 -0.231 0.000 1.382 107 H HN 0.357 nan 8.280 nan 0.000 0.523 108 F N 0.930 120.536 119.950 -0.574 0.000 2.146 108 F HA -0.071 4.456 4.527 0.000 0.000 0.298 108 F C 2.694 178.416 175.800 -0.131 0.000 1.096 108 F CA 0.851 58.646 58.000 -0.342 0.000 1.275 108 F CB -0.789 38.006 39.000 -0.342 0.000 1.008 108 F HN 0.181 nan 8.300 nan 0.000 0.480 109 L N -0.051 121.197 121.223 0.042 0.000 2.046 109 L HA -0.164 4.176 4.340 0.000 0.000 0.208 109 L C 2.091 179.001 176.870 0.067 0.000 1.077 109 L CA 1.638 56.445 54.840 -0.054 0.000 0.747 109 L CB -0.880 40.922 42.059 -0.427 0.000 0.896 109 L HN 0.128 nan 8.230 nan 0.000 0.432 110 L N -0.787 120.556 121.223 0.200 0.000 2.046 110 L HA -0.205 4.135 4.340 0.000 0.000 0.208 110 L C 2.634 179.633 176.870 0.215 0.000 1.077 110 L CA 1.264 56.298 54.840 0.324 0.000 0.747 110 L CB -0.788 41.467 42.059 0.326 0.000 0.896 110 L HN 0.412 nan 8.230 nan 0.000 0.432 111 A N -0.599 122.314 122.820 0.155 0.000 1.933 111 A HA -0.258 4.062 4.320 0.000 0.000 0.218 111 A C 2.154 179.798 177.584 0.100 0.000 1.175 111 A CA 1.555 53.667 52.037 0.126 0.000 0.628 111 A CB -0.422 18.659 19.000 0.135 0.000 0.814 111 A HN 0.499 nan 8.150 nan 0.000 0.444 112 Q N -0.655 119.200 119.800 0.092 0.000 2.119 112 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 112 Q C 1.959 177.964 176.000 0.009 0.000 0.972 112 Q CA 1.433 57.252 55.803 0.027 0.000 0.847 112 Q CB -0.279 28.489 28.738 0.049 0.000 0.903 112 Q HN 0.753 nan 8.270 nan 0.000 0.433 113 I N 0.620 121.249 120.570 0.098 0.000 2.353 113 I HA -0.227 3.943 4.170 0.000 0.000 0.248 113 I C 1.939 178.140 176.117 0.140 0.000 1.119 113 I CA 1.064 62.450 61.300 0.143 0.000 1.417 113 I CB -0.135 38.032 38.000 0.279 0.000 1.078 113 I HN 0.194 nan 8.210 nan 0.000 0.421 114 E N 0.987 121.273 120.200 0.144 0.000 2.077 114 E HA -0.204 4.146 4.350 0.000 0.000 0.193 114 E C 2.269 178.910 176.600 0.068 0.000 0.989 114 E CA 1.288 57.754 56.400 0.109 0.000 0.800 114 E CB -0.065 29.692 29.700 0.096 0.000 0.746 114 E HN 0.474 nan 8.360 nan 0.000 0.452 115 I N 0.585 121.181 120.570 0.043 0.000 2.202 115 I HA -0.259 3.911 4.170 0.000 0.000 0.242 115 I C 2.230 178.345 176.117 -0.004 0.000 1.091 115 I CA 1.105 62.417 61.300 0.020 0.000 1.368 115 I CB -0.093 37.903 38.000 -0.007 0.000 1.058 115 I HN 0.099 nan 8.210 nan 0.000 0.410 116 I N 0.014 120.560 120.570 -0.040 0.000 2.500 116 I HA -0.157 4.013 4.170 0.000 0.000 0.252 116 I C 0.656 176.775 176.117 0.003 0.000 1.142 116 I CA 0.356 61.621 61.300 -0.057 0.000 1.451 116 I CB -0.150 37.766 38.000 -0.141 0.000 1.093 116 I HN 0.352 nan 8.210 nan 0.000 0.430 117 N N 0.843 119.565 118.700 0.036 0.000 2.696 117 N HA -0.116 4.624 4.740 0.000 0.000 0.256 117 N C -2.264 173.277 175.510 0.053 0.000 1.031 117 N CA 0.080 53.166 53.050 0.060 0.000 0.730 117 N CB -0.661 37.857 38.487 0.050 0.000 0.894 117 N HN 0.211 nan 8.380 nan 0.000 0.544 118 P HA 0.196 nan 4.420 nan 0.000 0.274 118 P C 0.090 177.416 177.300 0.042 0.000 1.246 118 P CA -0.163 62.960 63.100 0.038 0.000 0.795 118 P CB 0.725 32.436 31.700 0.018 0.000 1.006 119 D N -0.777 119.641 120.400 0.030 0.000 2.194 119 D HA 0.027 4.667 4.640 0.000 0.000 0.204 119 D C 0.454 176.754 176.300 -0.000 0.000 0.964 119 D CA 1.049 55.069 54.000 0.033 0.000 0.846 119 D CB 0.253 41.083 40.800 0.051 0.000 0.962 119 D HN 0.086 nan 8.370 nan 0.000 0.490 120 V N 0.313 120.202 119.914 -0.040 0.000 2.971 120 V HA 0.456 4.576 4.120 0.000 0.000 0.309 120 V C -1.698 174.271 176.094 -0.208 0.000 1.130 120 V CA -0.793 61.435 62.300 -0.119 0.000 0.964 120 V CB 2.519 34.303 31.823 -0.066 0.000 1.029 120 V HN -0.158 nan 8.190 nan 0.000 0.427 121 I N 5.378 125.753 120.570 -0.325 0.000 2.498 121 I HA 0.520 4.690 4.170 0.000 0.000 0.290 121 I C -0.728 175.089 176.117 -0.500 0.000 1.032 121 I CA -0.930 60.103 61.300 -0.445 0.000 1.073 121 I CB 2.264 39.904 38.000 -0.600 0.000 1.251 121 I HN 0.331 nan 8.210 nan 0.000 0.426 122 V N 5.373 124.963 119.914 -0.540 0.000 2.350 122 V HA 0.545 4.665 4.120 0.000 0.000 0.276 122 V C 0.395 176.335 176.094 -0.257 0.000 1.028 122 V CA -0.531 61.513 62.300 -0.426 0.000 0.860 122 V CB 1.323 32.799 31.823 -0.579 0.000 0.990 122 V HN 0.806 nan 8.190 nan 0.000 0.453 123 A N 6.859 129.564 122.820 -0.193 0.000 2.260 123 A HA 0.706 5.026 4.320 0.000 0.000 0.312 123 A C -0.381 177.219 177.584 0.026 0.000 1.321 123 A CA -0.395 51.618 52.037 -0.040 0.000 0.928 123 A CB 0.032 19.016 19.000 -0.025 0.000 1.158 123 A HN 0.842 nan 8.150 nan 0.000 0.542 124 L N 3.659 124.936 121.223 0.090 0.000 2.270 124 L HA 0.572 4.912 4.340 0.000 0.000 0.286 124 L C 0.929 177.934 176.870 0.224 0.000 1.059 124 L CA 0.381 55.282 54.840 0.102 0.000 0.839 124 L CB 0.128 42.192 42.059 0.007 0.000 1.221 124 L HN 1.137 nan 8.230 nan 0.000 0.431 125 G N 1.884 110.810 108.800 0.209 0.000 2.661 125 G HA2 -0.044 3.916 3.960 0.000 0.000 0.685 125 G HA3 -0.044 3.916 3.960 0.000 0.000 0.685 125 G C 0.427 175.423 174.900 0.160 0.000 1.298 125 G CA -0.251 44.997 45.100 0.247 0.000 0.855 125 G HN 0.636 nan 8.290 nan 0.000 0.560 126 A N -0.977 121.919 122.820 0.127 0.000 1.930 126 A HA 0.191 4.511 4.320 0.000 0.000 0.217 126 A C 2.592 180.235 177.584 0.099 0.000 1.175 126 A CA 2.961 55.051 52.037 0.089 0.000 0.627 126 A CB -0.848 18.188 19.000 0.061 0.000 0.815 126 A HN 1.494 nan 8.150 nan 0.000 0.443 127 T N 0.362 114.980 114.554 0.105 0.000 2.708 127 T HA -0.036 4.314 4.350 0.000 0.000 0.266 127 T C 2.269 177.050 174.700 0.136 0.000 1.037 127 T CA 1.651 63.812 62.100 0.103 0.000 1.146 127 T CB -0.481 68.437 68.868 0.084 0.000 0.865 127 T HN 0.587 nan 8.240 nan 0.000 0.435 128 A N 1.446 124.365 122.820 0.165 0.000 1.883 128 A HA -0.063 4.257 4.320 0.000 0.000 0.217 128 A C 2.260 180.028 177.584 0.307 0.000 1.186 128 A CA 1.568 53.733 52.037 0.213 0.000 0.624 128 A CB -0.920 18.217 19.000 0.228 0.000 0.822 128 A HN 0.424 nan 8.150 nan 0.000 0.444 129 L N -0.136 121.222 121.223 0.225 0.000 2.042 129 L HA -0.123 4.217 4.340 0.000 0.000 0.210 129 L C 2.527 179.513 176.870 0.194 0.000 1.076 129 L CA 2.653 57.618 54.840 0.208 0.000 0.749 129 L CB -0.806 41.313 42.059 0.100 0.000 0.893 129 L HN 0.339 nan 8.230 nan 0.000 0.432 130 S N -1.256 114.529 115.700 0.141 0.000 2.382 130 S HA -0.258 4.212 4.470 0.000 0.000 0.228 130 S C 2.038 176.673 174.600 0.058 0.000 1.027 130 S CA 1.389 59.642 58.200 0.090 0.000 0.991 130 S CB -0.735 62.511 63.200 0.077 0.000 0.823 130 S HN 0.593 nan 8.310 nan 0.000 0.469 131 F N 0.947 120.836 119.950 -0.100 0.000 2.161 131 F HA -0.024 4.504 4.527 0.000 0.000 0.300 131 F C 1.208 176.777 175.800 -0.385 0.000 1.089 131 F CA 1.470 59.294 58.000 -0.293 0.000 1.282 131 F CB -0.271 38.436 39.000 -0.489 0.000 1.010 131 F HN 0.269 nan 8.300 nan 0.000 0.485 132 F N -0.408 119.506 119.950 -0.060 0.000 2.765 132 F HA 0.155 4.682 4.527 0.000 0.000 0.302 132 F C 1.071 176.861 175.800 -0.016 0.000 1.111 132 F CA 0.230 58.105 58.000 -0.208 0.000 1.359 132 F CB -0.060 38.739 39.000 -0.334 0.000 1.097 132 F HN -0.087 nan 8.300 nan 0.000 0.577 133 V N -3.657 116.319 119.914 0.102 0.000 2.759 133 V HA 0.351 4.471 4.120 0.000 0.000 0.342 133 V C -0.337 175.770 176.094 0.020 0.000 1.228 133 V CA -0.924 61.429 62.300 0.087 0.000 1.302 133 V CB -0.435 31.433 31.823 0.075 0.000 1.496 133 V HN 0.211 nan 8.190 nan 0.000 0.628 134 D N 1.881 122.262 120.400 -0.031 0.000 2.708 134 D HA -0.204 4.436 4.640 0.000 0.000 0.236 134 D C 1.485 177.753 176.300 -0.054 0.000 1.146 134 D CA 1.838 55.798 54.000 -0.067 0.000 0.662 134 D CB -1.385 39.396 40.800 -0.033 0.000 1.059 134 D HN 1.454 nan 8.370 nan 0.000 0.428 135 G N -0.802 107.964 108.800 -0.056 0.000 2.179 135 G HA2 -0.379 3.581 3.960 0.000 0.000 0.260 135 G HA3 -0.379 3.581 3.960 0.000 0.000 0.260 135 G C 0.401 175.304 174.900 0.004 0.000 0.977 135 G CA 0.601 45.690 45.100 -0.019 0.000 0.641 135 G HN 0.482 nan 8.290 nan 0.000 0.533 136 K N 1.195 121.599 120.400 0.006 0.000 2.382 136 K HA 0.492 4.812 4.320 0.000 0.000 0.275 136 K C 0.769 177.383 176.600 0.022 0.000 1.009 136 K CA 0.585 56.880 56.287 0.013 0.000 0.970 136 K CB 0.434 32.943 32.500 0.015 0.000 0.934 136 K HN 0.489 nan 8.250 nan 0.000 0.479 137 K N 2.056 122.468 120.400 0.020 0.000 2.349 137 K HA 0.301 4.621 4.320 0.000 0.000 0.288 137 K C -0.384 176.230 176.600 0.022 0.000 1.058 137 K CA -0.351 55.949 56.287 0.023 0.000 0.953 137 K CB 0.526 33.037 32.500 0.018 0.000 0.997 137 K HN 0.409 nan 8.250 nan 0.000 0.477 138 V N 1.360 121.289 119.914 0.026 0.000 2.851 138 V HA 0.365 4.485 4.120 0.000 0.000 0.307 138 V C 0.106 176.213 176.094 0.022 0.000 1.129 138 V CA -1.111 61.203 62.300 0.023 0.000 0.932 138 V CB 2.131 33.968 31.823 0.024 0.000 1.024 138 V HN 0.915 nan 8.190 nan 0.000 0.426 139 S N 3.062 118.773 115.700 0.018 0.000 2.498 139 S HA 0.160 4.630 4.470 0.000 0.000 0.281 139 S C 1.000 175.606 174.600 0.010 0.000 1.265 139 S CA -0.254 57.958 58.200 0.019 0.000 1.071 139 S CB 0.195 63.408 63.200 0.022 0.000 0.894 139 S HN 0.649 nan 8.310 nan 0.000 0.491 140 I N 6.021 126.598 120.570 0.013 0.000 2.226 140 I HA -0.089 4.081 4.170 0.000 0.000 0.245 140 I C 2.287 178.358 176.117 -0.077 0.000 1.100 140 I CA 1.921 63.198 61.300 -0.037 0.000 1.374 140 I CB -0.801 37.197 38.000 -0.003 0.000 1.057 140 I HN 0.770 nan 8.210 nan 0.000 0.413 141 T N 0.074 114.668 114.554 0.067 0.000 2.759 141 T HA -0.198 4.152 4.350 0.000 0.000 0.269 141 T C 2.106 176.834 174.700 0.046 0.000 1.042 141 T CA 1.693 63.879 62.100 0.142 0.000 1.140 141 T CB -0.181 68.799 68.868 0.187 0.000 0.864 141 T HN 0.248 nan 8.240 nan 0.000 0.455 142 K N 0.664 121.077 120.400 0.021 0.000 2.116 142 K HA 0.069 4.389 4.320 0.000 0.000 0.203 142 K C 2.395 178.988 176.600 -0.011 0.000 1.052 142 K CA 1.023 57.318 56.287 0.013 0.000 0.952 142 K CB -0.253 32.257 32.500 0.016 0.000 0.729 142 K HN 0.582 nan 8.250 nan 0.000 0.446 143 V N -0.354 119.538 119.914 -0.036 0.000 3.528 143 V HA 0.297 4.417 4.120 0.000 0.000 0.294 143 V C 0.551 176.594 176.094 -0.084 0.000 1.404 143 V CA -0.527 61.746 62.300 -0.044 0.000 1.065 143 V CB -0.712 31.094 31.823 -0.029 0.000 0.904 143 V HN 0.381 nan 8.190 nan 0.000 0.435 144 R N 1.132 121.540 120.500 -0.153 0.000 2.698 144 R HA 0.502 4.842 4.340 0.000 0.000 0.266 144 R C 1.235 177.452 176.300 -0.139 0.000 1.026 144 R CA 0.914 56.878 56.100 -0.226 0.000 1.102 144 R CB -0.315 29.683 30.300 -0.502 0.000 0.978 144 R HN 0.912 nan 8.270 nan 0.000 0.436 145 G N 0.874 109.605 108.800 -0.115 0.000 2.234 145 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 145 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 145 G C -0.499 174.388 174.900 -0.022 0.000 0.987 145 G CA 0.179 45.246 45.100 -0.054 0.000 0.625 145 G HN 0.689 nan 8.290 nan 0.000 0.532 146 N N 2.408 121.087 118.700 -0.034 0.000 2.419 146 N HA 0.478 5.218 4.740 0.000 0.000 0.264 146 N C -2.646 172.841 175.510 -0.038 0.000 1.031 146 N CA -1.114 51.926 53.050 -0.016 0.000 0.951 146 N CB 1.476 39.953 38.487 -0.017 0.000 1.101 146 N HN 0.164 nan 8.380 nan 0.000 0.488 147 P HA 0.212 nan 4.420 nan 0.000 0.271 147 P C -0.134 177.095 177.300 -0.117 0.000 1.216 147 P CA 0.095 63.116 63.100 -0.131 0.000 0.776 147 P CB 0.836 32.406 31.700 -0.216 0.000 0.881 148 I N 2.413 122.902 120.570 -0.135 0.000 2.441 148 I HA 0.222 4.392 4.170 0.000 0.000 0.295 148 I C 0.286 176.369 176.117 -0.058 0.000 0.994 148 I CA -0.584 60.677 61.300 -0.064 0.000 1.144 148 I CB 1.371 39.355 38.000 -0.028 0.000 1.314 148 I HN 0.113 nan 8.210 nan 0.000 0.445 149 D N 5.786 126.181 120.400 -0.009 0.000 2.339 149 D HA 0.091 4.732 4.640 0.000 0.000 0.241 149 D C -0.593 175.782 176.300 0.125 0.000 1.183 149 D CA 0.061 54.068 54.000 0.011 0.000 0.859 149 D CB 1.282 42.077 40.800 -0.009 0.000 1.067 149 D HN 0.338 nan 8.370 nan 0.000 0.484 150 W N 2.962 124.222 121.300 -0.066 0.000 3.139 150 W HA 0.384 5.045 4.660 0.000 0.000 0.399 150 W C -0.336 176.182 176.519 -0.002 0.000 1.484 150 W CA -0.652 56.688 57.345 -0.007 0.000 1.287 150 W CB 0.293 29.771 29.460 0.030 0.000 1.948 150 W HN 0.144 nan 8.180 nan 0.000 0.668 151 L N 2.837 123.616 121.223 -0.740 0.000 2.525 151 L HA 0.192 4.532 4.340 0.000 0.000 0.278 151 L C 1.347 178.087 176.870 -0.216 0.000 1.218 151 L CA 1.269 55.735 54.840 -0.624 0.000 0.878 151 L CB -0.439 41.009 42.059 -1.018 0.000 1.127 151 L HN 0.887 nan 8.230 nan 0.000 0.492 152 G N 2.342 111.048 108.800 -0.156 0.000 2.249 152 G HA2 -0.172 3.789 3.960 0.000 0.000 0.273 152 G HA3 -0.172 3.789 3.960 0.000 0.000 0.273 152 G C 0.922 175.809 174.900 -0.022 0.000 1.036 152 G CA 0.546 45.604 45.100 -0.069 0.000 0.824 152 G HN 1.477 nan 8.290 nan 0.000 0.504 153 G N -1.425 107.361 108.800 -0.023 0.000 2.168 153 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 153 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 153 G C 0.501 175.408 174.900 0.012 0.000 0.977 153 G CA 1.204 46.302 45.100 -0.003 0.000 0.659 153 G HN 1.042 nan 8.290 nan 0.000 0.533 154 K N 0.408 120.844 120.400 0.060 0.000 2.355 154 K HA 0.360 4.681 4.320 0.000 0.000 0.270 154 K C 0.348 176.955 176.600 0.012 0.000 1.003 154 K CA 0.118 56.455 56.287 0.082 0.000 0.957 154 K CB 0.470 33.115 32.500 0.242 0.000 0.939 154 K HN -0.012 nan 8.250 nan 0.000 0.482 155 K N 1.895 122.215 120.400 -0.133 0.000 2.182 155 K HA 0.357 4.677 4.320 0.000 0.000 0.262 155 K C -0.733 175.683 176.600 -0.307 0.000 0.957 155 K CA -0.743 55.361 56.287 -0.305 0.000 0.842 155 K CB 1.970 34.053 32.500 -0.695 0.000 1.099 155 K HN 0.228 nan 8.250 nan 0.000 0.438 156 V N 4.379 124.097 119.914 -0.326 0.000 2.417 156 V HA 0.374 4.494 4.120 0.000 0.000 0.291 156 V C -0.224 175.677 176.094 -0.322 0.000 1.024 156 V CA -0.889 61.147 62.300 -0.440 0.000 0.861 156 V CB 1.557 33.025 31.823 -0.592 0.000 0.985 156 V HN 0.514 nan 8.190 nan 0.000 0.436 157 I N 7.300 127.694 120.570 -0.293 0.000 2.354 157 I HA 0.427 4.597 4.170 0.000 0.000 0.286 157 I C -2.488 173.524 176.117 -0.175 0.000 1.007 157 I CA -2.823 58.365 61.300 -0.185 0.000 1.167 157 I CB 1.624 39.553 38.000 -0.118 0.000 1.320 157 I HN 0.385 nan 8.210 nan 0.000 0.458 158 P HA 0.396 nan 4.420 nan 0.000 0.284 158 P C -0.192 177.023 177.300 -0.142 0.000 1.253 158 P CA -0.094 62.934 63.100 -0.120 0.000 0.800 158 P CB 1.993 33.635 31.700 -0.097 0.000 0.961 159 T N 1.176 115.652 114.554 -0.131 0.000 2.681 159 T HA 0.573 4.923 4.350 0.000 0.000 0.296 159 T C -0.948 173.655 174.700 -0.162 0.000 1.157 159 T CA -0.579 61.395 62.100 -0.211 0.000 1.025 159 T CB 0.105 68.924 68.868 -0.081 0.000 1.441 159 T HN -0.017 nan 8.240 nan 0.000 0.504 160 F N 2.781 122.790 119.950 0.099 0.000 2.563 160 F HA 0.269 4.796 4.527 0.000 0.000 0.363 160 F C 1.358 177.260 175.800 0.170 0.000 1.123 160 F CA -0.253 57.837 58.000 0.150 0.000 1.307 160 F CB 0.154 39.300 39.000 0.243 0.000 1.115 160 F HN 0.455 nan 8.300 nan 0.000 0.592 161 H N 5.455 124.732 119.070 0.346 0.000 2.815 161 H HA 0.060 4.616 4.556 0.000 0.000 0.350 161 H C -1.606 173.886 175.328 0.272 0.000 1.080 161 H CA -1.579 54.632 56.048 0.271 0.000 1.433 161 H CB 1.456 31.359 29.762 0.236 0.000 1.432 161 H HN 0.257 nan 8.280 nan 0.000 0.592 162 P HA -0.129 nan 4.420 nan 0.000 0.219 162 P C 1.550 179.033 177.300 0.304 0.000 1.146 162 P CA 0.985 64.188 63.100 0.172 0.000 0.808 162 P CB 0.245 31.961 31.700 0.026 0.000 0.779 163 S N -1.057 114.979 115.700 0.560 0.000 2.374 163 S HA -0.231 4.239 4.470 0.000 0.000 0.227 163 S C 1.799 176.547 174.600 0.246 0.000 1.037 163 S CA 1.273 59.670 58.200 0.329 0.000 1.024 163 S CB -1.231 62.093 63.200 0.206 0.000 0.861 163 S HN 0.168 nan 8.310 nan 0.000 0.456 164 Y N 1.637 122.023 120.300 0.142 0.000 2.224 164 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 164 Y C 1.656 177.546 175.900 -0.016 0.000 1.146 164 Y CA 0.978 59.095 58.100 0.028 0.000 1.182 164 Y CB -0.450 38.004 38.460 -0.010 0.000 0.983 164 Y HN 0.136 nan 8.280 nan 0.000 0.524 165 L N -0.471 120.708 121.223 -0.073 0.000 2.478 165 L HA -0.088 4.252 4.340 0.000 0.000 0.223 165 L C 2.164 178.969 176.870 -0.108 0.000 1.140 165 L CA 0.822 55.558 54.840 -0.173 0.000 0.842 165 L CB -0.619 41.410 42.059 -0.050 0.000 0.953 165 L HN 0.242 nan 8.230 nan 0.000 0.452 166 L N -1.069 120.133 121.223 -0.034 0.000 2.093 166 L HA -0.139 4.201 4.340 0.000 0.000 0.208 166 L C 2.424 179.260 176.870 -0.057 0.000 1.085 166 L CA 0.818 55.645 54.840 -0.021 0.000 0.755 166 L CB -0.362 41.714 42.059 0.029 0.000 0.904 166 L HN 0.254 nan 8.230 nan 0.000 0.435 167 R N -0.638 119.812 120.500 -0.085 0.000 2.173 167 R HA 0.088 4.428 4.340 0.000 0.000 0.208 167 R C 0.591 176.796 176.300 -0.159 0.000 1.035 167 R CA 0.295 56.343 56.100 -0.087 0.000 1.004 167 R CB -0.783 29.496 30.300 -0.035 0.000 0.917 167 R HN 0.175 nan 8.270 nan 0.000 0.462 168 N N 1.306 119.828 118.700 -0.298 0.000 2.569 168 N HA 0.133 4.873 4.740 0.000 0.000 0.254 168 N C -0.149 175.202 175.510 -0.265 0.000 1.004 168 N CA -0.159 52.692 53.050 -0.332 0.000 0.904 168 N CB 0.818 38.942 38.487 -0.604 0.000 1.165 168 N HN -0.091 nan 8.380 nan 0.000 0.513 169 R N 0.688 121.093 120.500 -0.158 0.000 2.363 169 R HA 0.058 4.398 4.340 0.000 0.000 0.236 169 R C 0.445 176.689 176.300 -0.094 0.000 0.966 169 R CA -0.081 55.951 56.100 -0.112 0.000 1.100 169 R CB -0.066 30.190 30.300 -0.074 0.000 1.125 169 R HN 0.563 nan 8.270 nan 0.000 0.514 170 S N 0.298 115.932 115.700 -0.111 0.000 2.549 170 S HA 0.038 4.509 4.470 0.000 0.000 0.283 170 S C 0.989 175.557 174.600 -0.053 0.000 1.320 170 S CA -0.639 57.517 58.200 -0.073 0.000 1.058 170 S CB 0.932 64.089 63.200 -0.071 0.000 0.882 170 S HN 0.137 nan 8.310 nan 0.000 0.498 171 N N 2.182 120.863 118.700 -0.032 0.000 2.149 171 N HA -0.148 4.592 4.740 0.000 0.000 0.188 171 N C 1.595 177.103 175.510 -0.003 0.000 1.019 171 N CA 1.606 54.647 53.050 -0.016 0.000 0.857 171 N CB -0.593 37.887 38.487 -0.010 0.000 0.997 171 N HN 0.922 nan 8.380 nan 0.000 0.426 172 E N 1.118 121.318 120.200 -0.001 0.000 2.077 172 E HA -0.111 4.239 4.350 0.000 0.000 0.193 172 E C 1.884 178.506 176.600 0.037 0.000 0.989 172 E CA 0.632 57.043 56.400 0.019 0.000 0.800 172 E CB -0.484 29.227 29.700 0.019 0.000 0.746 172 E HN 0.209 nan 8.360 nan 0.000 0.452 173 L N 0.898 122.130 121.223 0.015 0.000 2.046 173 L HA -0.054 4.286 4.340 0.000 0.000 0.208 173 L C 2.507 179.417 176.870 0.067 0.000 1.077 173 L CA 2.008 56.867 54.840 0.033 0.000 0.747 173 L CB -0.601 41.405 42.059 -0.089 0.000 0.896 173 L HN 0.122 nan 8.230 nan 0.000 0.432 174 R N -0.670 119.843 120.500 0.022 0.000 2.081 174 R HA -0.184 4.156 4.340 0.000 0.000 0.235 174 R C 2.576 178.906 176.300 0.049 0.000 1.131 174 R CA 1.546 57.665 56.100 0.032 0.000 0.960 174 R CB -0.299 30.002 30.300 0.002 0.000 0.856 174 R HN 0.356 nan 8.270 nan 0.000 0.436 175 R N 0.515 121.040 120.500 0.042 0.000 2.096 175 R HA -0.109 4.231 4.340 0.000 0.000 0.235 175 R C 2.228 178.566 176.300 0.063 0.000 1.127 175 R CA 1.492 57.617 56.100 0.042 0.000 0.968 175 R CB -0.258 30.061 30.300 0.032 0.000 0.861 175 R HN 0.285 nan 8.270 nan 0.000 0.440 176 I N 0.195 120.821 120.570 0.093 0.000 2.226 176 I HA -0.276 3.894 4.170 0.000 0.000 0.245 176 I C 2.228 178.417 176.117 0.120 0.000 1.100 176 I CA 1.067 62.439 61.300 0.120 0.000 1.374 176 I CB -0.104 38.012 38.000 0.192 0.000 1.057 176 I HN 0.023 nan 8.210 nan 0.000 0.413 177 V N 0.864 120.869 119.914 0.153 0.000 2.358 177 V HA -0.258 3.862 4.120 0.000 0.000 0.246 177 V C 2.344 178.487 176.094 0.082 0.000 1.047 177 V CA 1.579 63.960 62.300 0.135 0.000 1.035 177 V CB -0.462 31.464 31.823 0.171 0.000 0.658 177 V HN 0.362 nan 8.190 nan 0.000 0.452 178 L N -0.057 121.205 121.223 0.065 0.000 2.083 178 L HA -0.226 4.114 4.340 0.000 0.000 0.209 178 L C 2.591 179.486 176.870 0.043 0.000 1.083 178 L CA 2.058 56.925 54.840 0.046 0.000 0.752 178 L CB -0.560 41.518 42.059 0.031 0.000 0.899 178 L HN 0.443 nan 8.230 nan 0.000 0.433 179 E N 0.218 120.443 120.200 0.043 0.000 2.110 179 E HA -0.245 4.106 4.350 0.000 0.000 0.193 179 E C 1.558 178.178 176.600 0.034 0.000 0.988 179 E CA 1.449 57.869 56.400 0.034 0.000 0.804 179 E CB 0.139 29.861 29.700 0.036 0.000 0.745 179 E HN 0.428 nan 8.360 nan 0.000 0.458 180 D N 0.368 120.790 120.400 0.037 0.000 2.144 180 D HA -0.118 4.522 4.640 0.000 0.000 0.200 180 D C 1.997 178.319 176.300 0.038 0.000 0.978 180 D CA 0.873 54.888 54.000 0.026 0.000 0.833 180 D CB -0.111 40.691 40.800 0.003 0.000 0.961 180 D HN 0.332 nan 8.370 nan 0.000 0.470 181 I N 0.673 121.279 120.570 0.060 0.000 2.315 181 I HA -0.212 3.958 4.170 0.000 0.000 0.248 181 I C 2.319 178.477 176.117 0.068 0.000 1.117 181 I CA 0.843 62.197 61.300 0.090 0.000 1.404 181 I CB -0.020 38.061 38.000 0.136 0.000 1.071 181 I HN -0.110 nan 8.210 nan 0.000 0.419 182 E N 1.652 121.880 120.200 0.047 0.000 2.106 182 E HA -0.254 4.097 4.350 0.000 0.000 0.192 182 E C 2.014 178.621 176.600 0.012 0.000 0.984 182 E CA 1.488 57.904 56.400 0.026 0.000 0.806 182 E CB -0.112 29.597 29.700 0.014 0.000 0.750 182 E HN 0.261 nan 8.360 nan 0.000 0.458 183 K N -0.394 120.021 120.400 0.024 0.000 2.097 183 K HA -0.058 4.262 4.320 0.000 0.000 0.206 183 K C 1.973 178.645 176.600 0.119 0.000 1.049 183 K CA 1.216 57.525 56.287 0.036 0.000 0.933 183 K CB -0.288 32.255 32.500 0.072 0.000 0.717 183 K HN 0.163 nan 8.250 nan 0.000 0.442 184 A N 1.400 124.286 122.820 0.109 0.000 1.877 184 A HA -0.205 4.115 4.320 0.000 0.000 0.216 184 A C 1.885 179.535 177.584 0.111 0.000 1.186 184 A CA 1.855 53.963 52.037 0.118 0.000 0.620 184 A CB -0.454 18.528 19.000 -0.031 0.000 0.822 184 A HN 0.312 nan 8.150 nan 0.000 0.443 185 K N 0.364 120.795 120.400 0.052 0.000 2.152 185 K HA -0.148 4.172 4.320 0.000 0.000 0.206 185 K C 2.259 178.859 176.600 -0.001 0.000 1.048 185 K CA 1.610 57.917 56.287 0.034 0.000 0.933 185 K CB -0.238 32.279 32.500 0.029 0.000 0.721 185 K HN 0.671 nan 8.250 nan 0.000 0.447 186 S N 0.045 115.705 115.700 -0.067 0.000 2.474 186 S HA -0.073 4.397 4.470 0.000 0.000 0.235 186 S C 1.465 175.883 174.600 -0.304 0.000 0.997 186 S CA 0.617 58.695 58.200 -0.203 0.000 0.949 186 S CB -0.259 62.755 63.200 -0.310 0.000 0.766 186 S HN 0.171 nan 8.310 nan 0.000 0.517 187 F N 1.398 121.333 119.950 -0.024 0.000 2.765 187 F HA 0.494 5.021 4.527 0.000 0.000 0.302 187 F C 0.727 176.515 175.800 -0.020 0.000 1.111 187 F CA -0.864 57.122 58.000 -0.023 0.000 1.359 187 F CB -0.159 38.820 39.000 -0.035 0.000 1.097 187 F HN 0.125 nan 8.300 nan 0.000 0.577 188 I N 1.096 121.734 120.570 0.113 0.000 2.556 188 I HA -0.003 4.167 4.170 0.000 0.000 0.284 188 I C 0.493 176.641 176.117 0.051 0.000 1.114 188 I CA -0.161 61.182 61.300 0.072 0.000 1.418 188 I CB 0.529 38.556 38.000 0.046 0.000 1.394 188 I HN -0.087 nan 8.210 nan 0.000 0.552 189 K N 4.609 125.040 120.400 0.051 0.000 2.319 189 K HA 0.118 4.438 4.320 0.000 0.000 0.265 189 K C 1.370 177.983 176.600 0.023 0.000 1.000 189 K CA 0.082 56.392 56.287 0.038 0.000 0.943 189 K CB 0.540 33.065 32.500 0.040 0.000 0.950 189 K HN 0.613 nan 8.250 nan 0.000 0.485 190 K N 1.567 121.976 120.400 0.016 0.000 2.218 190 K HA -0.127 4.193 4.320 0.000 0.000 0.205 190 K C 0.937 177.544 176.600 0.012 0.000 1.046 190 K CA 2.499 58.792 56.287 0.010 0.000 0.933 190 K CB -0.960 31.543 32.500 0.006 0.000 0.728 190 K HN 0.800 nan 8.250 nan 0.000 0.454 191 E N 0.000 120.209 120.200 0.015 0.000 2.725 191 E HA 0.000 4.350 4.350 0.000 0.000 0.291 191 E CA 0.000 nan 56.400 nan 0.000 0.976 191 E CB 0.000 nan 29.700 nan 0.000 0.812 191 E HN 0.000 nan 8.360 nan 0.000 0.440