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 2bnd_1_A DATA FIRST_RESID 5 DATA SEQUENCE AKPVYKRILL KLSGEALQGT EGFGIDASIL DRMAQEIKEL VELGIQVGVV DATA SEQUENCE IGGGNLFRGA GLAKAGMNRV VGDHMGMLAT VMNGLAMRDA LHRAYVNARL DATA SEQUENCE MSAIPLNAVC DSYSWAEAIS LLRNNRVVIL SAGTGNPFFT TDSAACLRGI DATA SEQUENCE EIEANVVLKA TKVDGVFTAD PAKDPTATMY EQLTYSEVLE KELKVMDLAA DATA SEQUENCE FTLARDHKLP IRVFNMNKPG ALRRVVMGEK EGTLITE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.568 177.584 -0.026 0.000 1.274 5 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 5 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 6 K N 1.417 121.800 120.400 -0.029 0.000 2.109 6 K HA 0.566 4.886 4.320 0.000 0.000 0.243 6 K C -2.262 174.313 176.600 -0.041 0.000 1.006 6 K CA -1.879 54.392 56.287 -0.027 0.000 0.917 6 K CB 0.963 33.450 32.500 -0.021 0.000 1.081 6 K HN 0.409 nan 8.250 nan 0.000 0.468 7 P HA -0.044 nan 4.420 nan 0.000 0.268 7 P C 0.319 177.566 177.300 -0.088 0.000 1.208 7 P CA 0.048 63.120 63.100 -0.047 0.000 0.777 7 P CB 0.563 32.260 31.700 -0.005 0.000 0.875 8 V N -1.186 118.615 119.914 -0.188 0.000 3.376 8 V HA 0.399 4.519 4.120 0.000 0.000 0.313 8 V C -0.329 175.516 176.094 -0.416 0.000 1.393 8 V CA -0.131 61.979 62.300 -0.317 0.000 1.125 8 V CB -1.479 30.073 31.823 -0.452 0.000 1.037 8 V HN 0.375 nan 8.190 nan 0.000 0.440 9 Y N -0.374 119.922 120.300 -0.008 0.000 2.492 9 Y HA 0.549 5.099 4.550 0.000 0.000 0.346 9 Y C 0.959 176.859 175.900 0.000 0.000 0.997 9 Y CA -1.073 57.026 58.100 -0.002 0.000 1.025 9 Y CB 2.643 41.099 38.460 -0.006 0.000 1.263 9 Y HN -0.203 nan 8.280 nan 0.000 0.454 10 K N 1.114 121.625 120.400 0.184 0.000 2.262 10 K HA 0.191 4.511 4.320 0.000 0.000 0.200 10 K C 0.326 176.973 176.600 0.077 0.000 1.058 10 K CA 0.339 56.685 56.287 0.099 0.000 0.974 10 K CB 0.850 33.394 32.500 0.072 0.000 0.910 10 K HN 0.450 nan 8.250 nan 0.000 0.484 11 R N 1.563 122.106 120.500 0.072 0.000 2.574 11 R HA 0.378 4.718 4.340 0.000 0.000 0.288 11 R C -1.393 174.904 176.300 -0.004 0.000 1.004 11 R CA -0.467 55.654 56.100 0.034 0.000 0.895 11 R CB 1.197 31.516 30.300 0.031 0.000 1.191 11 R HN 0.139 nan 8.270 nan 0.000 0.444 12 I N 1.058 121.613 120.570 -0.025 0.000 2.934 12 I HA 0.542 4.712 4.170 0.000 0.000 0.306 12 I C -1.636 174.459 176.117 -0.037 0.000 1.110 12 I CA -1.292 59.959 61.300 -0.081 0.000 1.019 12 I CB 2.394 40.325 38.000 -0.114 0.000 1.227 12 I HN 0.565 nan 8.210 nan 0.000 0.434 13 L N 4.791 125.991 121.223 -0.039 0.000 2.318 13 L HA 0.475 4.815 4.340 0.000 0.000 0.277 13 L C -1.181 175.699 176.870 0.017 0.000 1.008 13 L CA -0.924 53.913 54.840 -0.005 0.000 0.846 13 L CB 1.466 43.524 42.059 -0.002 0.000 1.220 13 L HN 0.643 nan 8.230 nan 0.000 0.423 14 L N 5.895 127.139 121.223 0.034 0.000 2.283 14 L HA 0.329 4.669 4.340 0.000 0.000 0.287 14 L C -0.215 176.690 176.870 0.057 0.000 1.073 14 L CA 0.274 55.158 54.840 0.073 0.000 0.822 14 L CB 0.394 42.500 42.059 0.079 0.000 1.186 14 L HN 0.415 nan 8.230 nan 0.000 0.436 15 K N 6.730 127.168 120.400 0.063 0.000 2.264 15 K HA 0.347 4.667 4.320 0.000 0.000 0.277 15 K C -1.408 175.200 176.600 0.013 0.000 1.067 15 K CA -0.263 56.041 56.287 0.030 0.000 0.900 15 K CB 0.287 32.802 32.500 0.026 0.000 1.124 15 K HN 0.693 nan 8.250 nan 0.000 0.469 16 L N 3.059 124.288 121.223 0.010 0.000 2.276 16 L HA 0.220 4.560 4.340 0.000 0.000 0.286 16 L C 0.654 177.518 176.870 -0.010 0.000 1.024 16 L CA -0.557 54.282 54.840 -0.002 0.000 0.826 16 L CB 1.638 43.703 42.059 0.011 0.000 1.211 16 L HN 0.559 nan 8.230 nan 0.000 0.422 17 S N 1.942 117.628 115.700 -0.023 0.000 2.600 17 S HA 0.217 4.687 4.470 0.000 0.000 0.265 17 S C 1.392 175.985 174.600 -0.012 0.000 1.325 17 S CA 0.234 58.424 58.200 -0.017 0.000 1.002 17 S CB 1.503 64.687 63.200 -0.027 0.000 0.921 17 S HN 0.776 nan 8.310 nan 0.000 0.554 18 G N 1.791 110.588 108.800 -0.004 0.000 2.421 18 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 18 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 18 G C 1.107 175.999 174.900 -0.013 0.000 1.171 18 G CA 0.976 46.074 45.100 -0.003 0.000 0.775 18 G HN 0.765 nan 8.290 nan 0.000 0.543 19 E N 0.908 121.097 120.200 -0.018 0.000 2.114 19 E HA -0.156 4.194 4.350 0.000 0.000 0.199 19 E C 2.794 179.376 176.600 -0.030 0.000 1.008 19 E CA 1.320 57.705 56.400 -0.025 0.000 0.810 19 E CB -0.689 28.995 29.700 -0.026 0.000 0.739 19 E HN 0.377 nan 8.360 nan 0.000 0.456 20 A N 0.274 123.077 122.820 -0.029 0.000 1.997 20 A HA -0.223 4.097 4.320 0.000 0.000 0.221 20 A C 2.092 179.662 177.584 -0.024 0.000 1.172 20 A CA 1.662 53.682 52.037 -0.028 0.000 0.645 20 A CB -0.685 18.299 19.000 -0.026 0.000 0.813 20 A HN 0.280 nan 8.150 nan 0.000 0.454 21 L N -1.086 120.122 121.223 -0.024 0.000 2.509 21 L HA 0.022 4.362 4.340 0.000 0.000 0.222 21 L C 0.935 177.779 176.870 -0.043 0.000 1.123 21 L CA -0.185 54.639 54.840 -0.026 0.000 0.856 21 L CB -0.345 41.703 42.059 -0.018 0.000 0.985 21 L HN 0.417 nan 8.230 nan 0.000 0.456 22 Q N 0.585 120.354 119.800 -0.050 0.000 2.286 22 Q HA 0.051 4.391 4.340 0.000 0.000 0.290 22 Q C 0.986 176.925 176.000 -0.102 0.000 1.049 22 Q CA 0.252 56.007 55.803 -0.080 0.000 0.923 22 Q CB 1.167 29.863 28.738 -0.070 0.000 1.183 22 Q HN 0.313 nan 8.270 nan 0.000 0.383 23 G N 1.436 110.142 108.800 -0.157 0.000 2.961 23 G HA2 -0.088 3.872 3.960 0.000 0.000 0.150 23 G HA3 -0.088 3.872 3.960 0.000 0.000 0.150 23 G C 0.524 175.338 174.900 -0.143 0.000 1.864 23 G CA 0.610 45.617 45.100 -0.154 0.000 0.992 23 G HN 0.611 nan 8.290 nan 0.000 0.458 24 T N -0.348 114.106 114.554 -0.167 0.000 2.959 24 T HA 0.179 4.529 4.350 0.000 0.000 0.254 24 T C 1.816 176.428 174.700 -0.145 0.000 1.003 24 T CA -0.027 61.998 62.100 -0.125 0.000 0.950 24 T CB 0.456 69.269 68.868 -0.091 0.000 1.090 24 T HN 0.209 nan 8.240 nan 0.000 0.503 25 E N 1.018 121.066 120.200 -0.254 0.000 2.358 25 E HA 0.109 4.459 4.350 0.000 0.000 0.195 25 E C 1.841 178.342 176.600 -0.163 0.000 1.010 25 E CA 0.751 56.997 56.400 -0.258 0.000 0.856 25 E CB 0.004 29.374 29.700 -0.550 0.000 0.795 25 E HN 0.609 nan 8.360 nan 0.000 0.504 26 G N 0.791 109.477 108.800 -0.190 0.000 2.213 26 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 26 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 26 G C 0.240 175.140 174.900 0.000 0.000 0.992 26 G CA 0.319 45.386 45.100 -0.056 0.000 0.632 26 G HN 0.296 nan 8.290 nan 0.000 0.511 27 F N -1.280 118.632 119.950 -0.063 0.000 2.740 27 F HA 0.835 5.362 4.527 0.000 0.000 0.357 27 F C 1.177 176.933 175.800 -0.073 0.000 1.141 27 F CA -0.542 57.406 58.000 -0.086 0.000 1.044 27 F CB 0.643 39.580 39.000 -0.105 0.000 1.430 27 F HN 1.488 nan 8.300 nan 0.000 0.518 28 G N 0.720 109.695 108.800 0.293 0.000 2.578 28 G HA2 -0.207 3.753 3.960 0.000 0.000 0.275 28 G HA3 -0.207 3.753 3.960 0.000 0.000 0.275 28 G C -1.007 173.892 174.900 -0.002 0.000 1.271 28 G CA 0.084 45.275 45.100 0.152 0.000 0.941 28 G HN 0.946 nan 8.290 nan 0.000 0.564 29 I N 0.232 120.792 120.570 -0.016 0.000 2.569 29 I HA 0.433 4.603 4.170 0.000 0.000 0.296 29 I C -1.052 175.031 176.117 -0.057 0.000 1.028 29 I CA -0.631 60.649 61.300 -0.032 0.000 1.082 29 I CB 2.162 40.157 38.000 -0.008 0.000 1.264 29 I HN 0.528 nan 8.210 nan 0.000 0.429 30 D N 3.890 124.255 120.400 -0.058 0.000 2.441 30 D HA 0.474 5.114 4.640 0.000 0.000 0.231 30 D C 0.800 177.077 176.300 -0.037 0.000 1.073 30 D CA -0.351 53.613 54.000 -0.060 0.000 0.850 30 D CB 1.858 42.616 40.800 -0.071 0.000 1.062 30 D HN 0.617 nan 8.370 nan 0.000 0.524 31 A N 3.227 126.028 122.820 -0.030 0.000 1.915 31 A HA -0.292 4.028 4.320 0.000 0.000 0.220 31 A C 2.208 179.781 177.584 -0.018 0.000 1.198 31 A CA 2.712 54.736 52.037 -0.021 0.000 0.647 31 A CB -1.011 17.979 19.000 -0.017 0.000 0.825 31 A HN 0.682 nan 8.150 nan 0.000 0.456 32 S N 0.005 115.693 115.700 -0.020 0.000 2.359 32 S HA -0.190 4.280 4.470 0.000 0.000 0.224 32 S C 1.818 176.411 174.600 -0.011 0.000 1.035 32 S CA 1.636 59.827 58.200 -0.014 0.000 1.018 32 S CB -0.698 62.492 63.200 -0.017 0.000 0.876 32 S HN 0.394 nan 8.310 nan 0.000 0.448 33 I N 1.742 122.302 120.570 -0.016 0.000 2.142 33 I HA -0.080 4.090 4.170 0.000 0.000 0.240 33 I C 2.506 178.620 176.117 -0.005 0.000 1.078 33 I CA 0.871 62.165 61.300 -0.011 0.000 1.343 33 I CB -1.730 36.259 38.000 -0.018 0.000 1.046 33 I HN 0.265 nan 8.210 nan 0.000 0.405 34 L N 0.959 122.175 121.223 -0.010 0.000 1.997 34 L HA -0.272 4.068 4.340 0.000 0.000 0.216 34 L C 2.287 179.154 176.870 -0.005 0.000 1.074 34 L CA 1.960 56.795 54.840 -0.009 0.000 0.763 34 L CB -0.972 41.078 42.059 -0.016 0.000 0.890 34 L HN 0.234 nan 8.230 nan 0.000 0.434 35 D N -1.210 119.186 120.400 -0.006 0.000 2.158 35 D HA -0.210 4.430 4.640 0.000 0.000 0.197 35 D C 2.352 178.657 176.300 0.008 0.000 0.995 35 D CA 0.839 54.838 54.000 -0.002 0.000 0.846 35 D CB -0.176 40.624 40.800 -0.001 0.000 0.941 35 D HN 0.178 nan 8.370 nan 0.000 0.456 36 R N 0.466 120.972 120.500 0.010 0.000 2.075 36 R HA -0.026 4.314 4.340 0.000 0.000 0.232 36 R C 2.138 178.453 176.300 0.025 0.000 1.126 36 R CA 0.721 56.832 56.100 0.018 0.000 0.963 36 R CB -0.244 30.066 30.300 0.017 0.000 0.858 36 R HN 0.234 nan 8.270 nan 0.000 0.435 37 M N -0.145 119.469 119.600 0.024 0.000 2.229 37 M HA -0.057 4.423 4.480 0.000 0.000 0.264 37 M C 2.414 178.731 176.300 0.028 0.000 1.063 37 M CA 1.505 56.825 55.300 0.033 0.000 1.114 37 M CB -0.477 32.141 32.600 0.030 0.000 1.387 37 M HN 0.144 nan 8.290 nan 0.000 0.420 38 A N 0.310 123.141 122.820 0.018 0.000 1.902 38 A HA -0.156 4.164 4.320 0.000 0.000 0.217 38 A C 2.172 179.772 177.584 0.027 0.000 1.181 38 A CA 1.225 53.271 52.037 0.016 0.000 0.623 38 A CB -0.490 18.512 19.000 0.003 0.000 0.818 38 A HN 0.439 nan 8.150 nan 0.000 0.443 39 Q N -0.099 119.718 119.800 0.028 0.000 2.084 39 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 39 Q C 1.882 177.902 176.000 0.033 0.000 0.978 39 Q CA 1.731 57.554 55.803 0.034 0.000 0.844 39 Q CB -0.378 28.379 28.738 0.033 0.000 0.898 39 Q HN 0.812 nan 8.270 nan 0.000 0.426 40 E N 0.257 120.476 120.200 0.032 0.000 2.047 40 E HA -0.100 4.250 4.350 0.000 0.000 0.191 40 E C 2.169 178.786 176.600 0.028 0.000 0.987 40 E CA 0.587 57.005 56.400 0.030 0.000 0.799 40 E CB -0.082 29.641 29.700 0.038 0.000 0.752 40 E HN 0.283 nan 8.360 nan 0.000 0.449 41 I N 1.373 121.963 120.570 0.032 0.000 2.226 41 I HA -0.307 3.863 4.170 0.000 0.000 0.245 41 I C 2.613 178.748 176.117 0.031 0.000 1.100 41 I CA 1.161 62.479 61.300 0.031 0.000 1.374 41 I CB -0.190 37.828 38.000 0.030 0.000 1.057 41 I HN 0.045 nan 8.210 nan 0.000 0.413 42 K N 1.176 121.597 120.400 0.035 0.000 2.044 42 K HA -0.308 4.012 4.320 0.000 0.000 0.210 42 K C 2.102 178.723 176.600 0.035 0.000 1.049 42 K CA 2.193 58.505 56.287 0.041 0.000 0.927 42 K CB -0.196 32.335 32.500 0.051 0.000 0.713 42 K HN 0.304 nan 8.250 nan 0.000 0.443 43 E N 0.503 120.721 120.200 0.029 0.000 2.118 43 E HA -0.213 4.137 4.350 0.000 0.000 0.195 43 E C 2.031 178.642 176.600 0.019 0.000 0.992 43 E CA 1.285 57.699 56.400 0.023 0.000 0.804 43 E CB -0.072 29.638 29.700 0.018 0.000 0.741 43 E HN 0.380 nan 8.360 nan 0.000 0.458 44 L N 0.153 121.388 121.223 0.019 0.000 2.056 44 L HA -0.155 4.185 4.340 0.000 0.000 0.207 44 L C 2.567 179.450 176.870 0.023 0.000 1.078 44 L CA 0.752 55.603 54.840 0.019 0.000 0.749 44 L CB -0.435 41.635 42.059 0.018 0.000 0.901 44 L HN 0.124 nan 8.230 nan 0.000 0.433 45 V N 0.056 119.985 119.914 0.026 0.000 2.343 45 V HA -0.255 3.865 4.120 0.000 0.000 0.247 45 V C 2.365 178.473 176.094 0.024 0.000 1.051 45 V CA 1.716 64.032 62.300 0.027 0.000 1.036 45 V CB -0.462 31.380 31.823 0.032 0.000 0.654 45 V HN 0.460 nan 8.190 nan 0.000 0.451 46 E N -0.279 119.936 120.200 0.024 0.000 2.153 46 E HA -0.214 4.136 4.350 0.000 0.000 0.194 46 E C 1.835 178.444 176.600 0.016 0.000 0.988 46 E CA 0.871 57.283 56.400 0.020 0.000 0.811 46 E CB -0.151 29.561 29.700 0.021 0.000 0.746 46 E HN 0.315 nan 8.360 nan 0.000 0.466 47 L N -0.179 121.053 121.223 0.016 0.000 2.622 47 L HA 0.056 4.396 4.340 0.000 0.000 0.233 47 L C 1.296 178.174 176.870 0.014 0.000 1.156 47 L CA 1.345 56.193 54.840 0.013 0.000 0.866 47 L CB -0.380 41.686 42.059 0.012 0.000 0.980 47 L HN 0.278 nan 8.230 nan 0.000 0.448 48 G N -0.676 108.134 108.800 0.017 0.000 2.159 48 G HA2 -0.279 3.681 3.960 0.000 0.000 0.256 48 G HA3 -0.279 3.681 3.960 0.000 0.000 0.256 48 G C 0.469 175.383 174.900 0.023 0.000 0.977 48 G CA 0.236 45.346 45.100 0.017 0.000 0.652 48 G HN 0.326 nan 8.290 nan 0.000 0.531 49 I N 1.194 121.781 120.570 0.027 0.000 2.428 49 I HA 0.243 4.413 4.170 0.000 0.000 0.289 49 I C 0.729 176.863 176.117 0.028 0.000 1.019 49 I CA -0.429 60.892 61.300 0.035 0.000 1.351 49 I CB 1.084 39.109 38.000 0.042 0.000 1.412 49 I HN 0.147 nan 8.210 nan 0.000 0.513 50 Q N 5.835 125.652 119.800 0.028 0.000 2.322 50 Q HA 0.402 4.742 4.340 0.000 0.000 0.256 50 Q C -1.033 174.979 176.000 0.019 0.000 0.960 50 Q CA -0.538 55.277 55.803 0.020 0.000 0.934 50 Q CB 1.736 30.483 28.738 0.015 0.000 1.200 50 Q HN 0.408 nan 8.270 nan 0.000 0.435 51 V N 1.933 121.858 119.914 0.018 0.000 2.370 51 V HA 0.588 4.708 4.120 0.000 0.000 0.283 51 V C 0.417 176.521 176.094 0.018 0.000 1.023 51 V CA -0.734 61.577 62.300 0.018 0.000 0.857 51 V CB 1.527 33.362 31.823 0.021 0.000 0.985 51 V HN 0.858 nan 8.190 nan 0.000 0.443 52 G N 3.327 112.137 108.800 0.017 0.000 2.416 52 G HA2 0.628 4.588 3.960 0.000 0.000 0.324 52 G HA3 0.628 4.588 3.960 0.000 0.000 0.324 52 G C -1.203 173.707 174.900 0.016 0.000 1.194 52 G CA -0.469 44.642 45.100 0.019 0.000 0.922 52 G HN 0.542 nan 8.290 nan 0.000 0.467 53 V N 2.780 122.701 119.914 0.013 0.000 2.483 53 V HA 0.345 4.465 4.120 0.000 0.000 0.297 53 V C -0.259 175.835 176.094 -0.001 0.000 1.027 53 V CA -0.710 61.597 62.300 0.012 0.000 0.855 53 V CB 1.755 33.587 31.823 0.015 0.000 0.995 53 V HN 0.558 nan 8.190 nan 0.000 0.424 54 V N 6.640 126.551 119.914 -0.004 0.000 2.350 54 V HA 0.484 4.604 4.120 0.000 0.000 0.276 54 V C 0.037 176.128 176.094 -0.005 0.000 1.028 54 V CA -0.255 62.035 62.300 -0.017 0.000 0.860 54 V CB 1.386 33.193 31.823 -0.026 0.000 0.990 54 V HN 0.641 nan 8.190 nan 0.000 0.453 55 I N 3.665 124.231 120.570 -0.006 0.000 2.460 55 I HA 0.585 4.755 4.170 0.000 0.000 0.298 55 I C 1.069 177.189 176.117 0.005 0.000 0.989 55 I CA -0.242 61.058 61.300 0.000 0.000 1.173 55 I CB 1.893 39.893 38.000 0.000 0.000 1.338 55 I HN 0.692 nan 8.210 nan 0.000 0.456 56 G N 2.496 111.301 108.800 0.008 0.000 2.509 56 G HA2 0.488 4.448 3.960 0.000 0.000 0.269 56 G HA3 0.488 4.448 3.960 0.000 0.000 0.269 56 G C 0.515 175.430 174.900 0.025 0.000 1.416 56 G CA -0.013 45.098 45.100 0.017 0.000 1.052 56 G HN 0.812 nan 8.290 nan 0.000 0.542 57 G N -1.864 106.956 108.800 0.035 0.000 4.213 57 G HA2 0.361 4.321 3.960 0.000 0.000 0.274 57 G HA3 0.361 4.321 3.960 0.000 0.000 0.274 57 G C 1.186 176.109 174.900 0.038 0.000 1.033 57 G CA 1.108 46.237 45.100 0.048 0.000 0.822 57 G HN 1.011 nan 8.290 nan 0.000 0.432 58 G N 2.201 111.014 108.800 0.022 0.000 2.499 58 G HA2 -0.269 3.691 3.960 0.000 0.000 0.221 58 G HA3 -0.269 3.691 3.960 0.000 0.000 0.221 58 G C 1.562 176.452 174.900 -0.016 0.000 1.109 58 G CA 1.361 46.466 45.100 0.008 0.000 0.749 58 G HN 0.547 nan 8.290 nan 0.000 0.568 59 N N 0.115 118.804 118.700 -0.018 0.000 2.494 59 N HA 0.049 4.789 4.740 0.000 0.000 0.182 59 N C 1.751 177.220 175.510 -0.069 0.000 1.076 59 N CA 0.647 53.682 53.050 -0.024 0.000 0.908 59 N CB -0.047 38.432 38.487 -0.013 0.000 0.967 59 N HN 0.422 nan 8.380 nan 0.000 0.449 60 L N -1.961 119.190 121.223 -0.119 0.000 2.675 60 L HA 0.411 4.751 4.340 0.000 0.000 0.178 60 L C -0.261 176.188 176.870 -0.703 0.000 1.135 60 L CA 0.291 54.919 54.840 -0.353 0.000 0.855 60 L CB 0.230 42.224 42.059 -0.108 0.000 1.235 60 L HN -0.121 nan 8.230 nan 0.000 0.499 61 F N -0.991 118.969 119.950 0.016 0.000 2.631 61 F HA 0.529 5.056 4.527 0.000 0.000 0.308 61 F C -0.537 175.265 175.800 0.003 0.000 1.097 61 F CA -0.787 57.216 58.000 0.005 0.000 0.952 61 F CB 1.766 40.765 39.000 -0.001 0.000 1.307 61 F HN -0.253 nan 8.300 nan 0.000 0.450 62 R N 0.191 120.819 120.500 0.213 0.000 2.532 62 R HA 0.364 4.704 4.340 0.000 0.000 0.297 62 R C 0.747 177.097 176.300 0.082 0.000 0.984 62 R CA -0.566 55.600 56.100 0.110 0.000 0.884 62 R CB 2.009 32.349 30.300 0.067 0.000 1.182 62 R HN 0.939 nan 8.270 nan 0.000 0.442 63 G N 1.769 110.588 108.800 0.031 0.000 2.469 63 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 63 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 63 G C 1.295 176.185 174.900 -0.017 0.000 1.150 63 G CA 1.266 46.350 45.100 -0.026 0.000 0.763 63 G HN 0.656 nan 8.290 nan 0.000 0.561 64 A N 0.953 123.774 122.820 0.001 0.000 1.865 64 A HA 0.101 4.421 4.320 0.000 0.000 0.217 64 A C 2.791 180.387 177.584 0.020 0.000 1.191 64 A CA 2.324 54.369 52.037 0.013 0.000 0.623 64 A CB -1.314 17.699 19.000 0.022 0.000 0.826 64 A HN 0.657 nan 8.150 nan 0.000 0.444 65 G N -0.259 108.561 108.800 0.032 0.000 2.469 65 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 65 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 65 G C 1.566 176.491 174.900 0.041 0.000 1.150 65 G CA 1.216 46.339 45.100 0.039 0.000 0.763 65 G HN 0.449 nan 8.290 nan 0.000 0.561 66 L N 0.585 121.836 121.223 0.047 0.000 2.056 66 L HA 0.012 4.352 4.340 0.000 0.000 0.207 66 L C 3.426 180.297 176.870 0.003 0.000 1.078 66 L CA 0.914 55.772 54.840 0.031 0.000 0.749 66 L CB -0.477 41.587 42.059 0.008 0.000 0.901 66 L HN 0.286 nan 8.230 nan 0.000 0.433 67 A N 0.264 123.080 122.820 -0.006 0.000 1.917 67 A HA -0.255 4.065 4.320 0.000 0.000 0.219 67 A C 2.335 179.920 177.584 0.002 0.000 1.182 67 A CA 1.882 53.913 52.037 -0.009 0.000 0.633 67 A CB -0.435 18.562 19.000 -0.005 0.000 0.819 67 A HN 0.332 nan 8.150 nan 0.000 0.448 68 K N -0.535 119.870 120.400 0.009 0.000 2.147 68 K HA -0.055 4.265 4.320 0.000 0.000 0.205 68 K C 1.972 178.577 176.600 0.008 0.000 1.049 68 K CA 1.009 57.301 56.287 0.009 0.000 0.936 68 K CB -0.286 32.222 32.500 0.012 0.000 0.722 68 K HN 0.461 nan 8.250 nan 0.000 0.446 69 A N 0.191 123.017 122.820 0.009 0.000 2.239 69 A HA 0.097 4.417 4.320 0.000 0.000 0.209 69 A C 1.466 179.051 177.584 0.002 0.000 1.171 69 A CA 1.231 53.273 52.037 0.008 0.000 0.768 69 A CB -0.279 18.730 19.000 0.015 0.000 0.790 69 A HN 0.466 nan 8.150 nan 0.000 0.478 70 G N -1.881 106.918 108.800 -0.001 0.000 2.253 70 G HA2 -0.218 3.742 3.960 0.000 0.000 0.209 70 G HA3 -0.218 3.742 3.960 0.000 0.000 0.209 70 G C 0.336 175.229 174.900 -0.012 0.000 0.997 70 G CA 0.102 45.199 45.100 -0.005 0.000 0.640 70 G HN 0.573 nan 8.290 nan 0.000 0.496 71 M N 1.658 121.247 119.600 -0.018 0.000 2.240 71 M HA 0.344 4.824 4.480 0.000 0.000 0.333 71 M C 0.302 176.579 176.300 -0.037 0.000 1.110 71 M CA -0.353 54.928 55.300 -0.032 0.000 1.173 71 M CB 0.215 32.788 32.600 -0.045 0.000 1.458 71 M HN 0.165 nan 8.290 nan 0.000 0.458 72 N N 2.472 121.144 118.700 -0.047 0.000 2.412 72 N HA -0.075 4.665 4.740 0.000 0.000 0.254 72 N C 0.581 176.039 175.510 -0.087 0.000 1.232 72 N CA 0.177 53.195 53.050 -0.053 0.000 0.880 72 N CB 0.860 39.311 38.487 -0.061 0.000 1.076 72 N HN 0.576 nan 8.380 nan 0.000 0.458 73 R N 2.914 123.374 120.500 -0.067 0.000 2.083 73 R HA -0.097 4.244 4.340 0.000 0.000 0.237 73 R C 1.662 177.783 176.300 -0.298 0.000 1.137 73 R CA 1.466 57.494 56.100 -0.121 0.000 0.951 73 R CB -0.873 29.429 30.300 0.005 0.000 0.851 73 R HN 0.509 nan 8.270 nan 0.000 0.434 74 V N -0.260 119.460 119.914 -0.323 0.000 2.287 74 V HA -0.233 3.888 4.120 0.000 0.000 0.248 74 V C 2.329 178.049 176.094 -0.623 0.000 1.053 74 V CA 1.918 63.904 62.300 -0.522 0.000 1.027 74 V CB -0.485 31.105 31.823 -0.387 0.000 0.646 74 V HN 0.183 nan 8.190 nan 0.000 0.447 75 V N 0.854 120.541 119.914 -0.379 0.000 2.515 75 V HA -0.121 3.999 4.120 0.000 0.000 0.250 75 V C 2.589 178.573 176.094 -0.184 0.000 1.058 75 V CA 1.899 64.048 62.300 -0.252 0.000 1.064 75 V CB -1.329 30.422 31.823 -0.120 0.000 0.675 75 V HN 0.607 nan 8.190 nan 0.000 0.461 76 G N -0.096 108.592 108.800 -0.188 0.000 2.433 76 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 76 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 76 G C 1.224 176.046 174.900 -0.129 0.000 1.186 76 G CA 0.999 46.014 45.100 -0.142 0.000 0.779 76 G HN 0.485 nan 8.290 nan 0.000 0.543 77 D N -0.336 119.947 120.400 -0.195 0.000 2.263 77 D HA -0.026 4.614 4.640 0.000 0.000 0.208 77 D C 1.973 178.265 176.300 -0.014 0.000 0.971 77 D CA 0.613 54.526 54.000 -0.144 0.000 0.867 77 D CB -0.273 40.358 40.800 -0.283 0.000 0.929 77 D HN 0.555 nan 8.370 nan 0.000 0.492 78 H N -0.395 118.607 119.070 -0.114 0.000 2.284 78 H HA 0.041 4.597 4.556 0.000 0.000 0.304 78 H C 2.251 177.528 175.328 -0.085 0.000 1.069 78 H CA 0.623 56.619 56.048 -0.086 0.000 1.327 78 H CB 0.125 29.836 29.762 -0.084 0.000 1.387 78 H HN 0.021 nan 8.280 nan 0.000 0.498 79 M N 0.125 119.729 119.600 0.008 0.000 2.106 79 M HA -0.157 4.324 4.480 0.000 0.000 0.259 79 M C 2.655 178.925 176.300 -0.050 0.000 1.068 79 M CA 1.577 56.807 55.300 -0.115 0.000 1.100 79 M CB -0.326 32.083 32.600 -0.318 0.000 1.351 79 M HN 0.396 nan 8.290 nan 0.000 0.404 80 G N -0.101 108.700 108.800 0.002 0.000 2.422 80 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 80 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 80 G C 1.530 176.476 174.900 0.076 0.000 1.146 80 G CA 0.625 45.777 45.100 0.087 0.000 0.769 80 G HN 0.345 nan 8.290 nan 0.000 0.547 81 M N -0.092 119.540 119.600 0.054 0.000 2.099 81 M HA 0.090 4.570 4.480 0.000 0.000 0.262 81 M C 2.607 178.927 176.300 0.034 0.000 1.067 81 M CA 0.980 56.307 55.300 0.044 0.000 1.124 81 M CB -0.485 32.141 32.600 0.043 0.000 1.353 81 M HN 0.137 nan 8.290 nan 0.000 0.410 82 L N 0.005 121.242 121.223 0.024 0.000 2.129 82 L HA -0.226 4.114 4.340 0.000 0.000 0.212 82 L C 2.787 179.688 176.870 0.051 0.000 1.087 82 L CA 1.160 56.011 54.840 0.018 0.000 0.757 82 L CB -0.911 41.146 42.059 -0.003 0.000 0.896 82 L HN 0.326 nan 8.230 nan 0.000 0.434 83 A N 0.336 123.210 122.820 0.090 0.000 1.877 83 A HA -0.234 4.086 4.320 0.000 0.000 0.216 83 A C 2.458 180.089 177.584 0.078 0.000 1.186 83 A CA 2.293 54.409 52.037 0.132 0.000 0.620 83 A CB -1.004 18.128 19.000 0.219 0.000 0.822 83 A HN 0.531 nan 8.150 nan 0.000 0.443 84 T N -1.907 112.683 114.554 0.060 0.000 2.699 84 T HA -0.179 4.171 4.350 0.000 0.000 0.268 84 T C 1.694 176.408 174.700 0.024 0.000 1.036 84 T CA 1.851 63.972 62.100 0.035 0.000 1.147 84 T CB -1.051 67.832 68.868 0.024 0.000 0.862 84 T HN 0.103 nan 8.240 nan 0.000 0.446 85 V N 1.789 121.717 119.914 0.023 0.000 2.343 85 V HA -0.147 3.973 4.120 0.000 0.000 0.247 85 V C 2.886 178.991 176.094 0.018 0.000 1.051 85 V CA 2.140 64.449 62.300 0.015 0.000 1.036 85 V CB -0.768 31.062 31.823 0.012 0.000 0.654 85 V HN 0.483 nan 8.190 nan 0.000 0.451 86 M N -0.086 119.533 119.600 0.032 0.000 2.202 86 M HA -0.181 4.299 4.480 0.000 0.000 0.262 86 M C 2.122 178.436 176.300 0.024 0.000 1.063 86 M CA 1.588 56.908 55.300 0.035 0.000 1.097 86 M CB -0.662 31.974 32.600 0.060 0.000 1.382 86 M HN 0.435 nan 8.290 nan 0.000 0.413 87 N N 0.450 119.164 118.700 0.023 0.000 2.135 87 N HA -0.062 4.678 4.740 0.000 0.000 0.186 87 N C 1.841 177.349 175.510 -0.003 0.000 1.027 87 N CA 1.606 54.663 53.050 0.011 0.000 0.849 87 N CB -0.757 37.737 38.487 0.012 0.000 1.002 87 N HN 0.396 nan 8.380 nan 0.000 0.425 88 G N 2.033 110.830 108.800 -0.004 0.000 2.505 88 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 88 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 88 G C 1.521 176.401 174.900 -0.033 0.000 1.145 88 G CA 0.550 45.640 45.100 -0.018 0.000 0.761 88 G HN 0.145 nan 8.290 nan 0.000 0.571 89 L N 1.344 122.554 121.223 -0.023 0.000 2.013 89 L HA -0.040 4.301 4.340 0.000 0.000 0.212 89 L C 3.295 180.139 176.870 -0.043 0.000 1.073 89 L CA 1.851 56.672 54.840 -0.031 0.000 0.753 89 L CB -1.260 40.793 42.059 -0.010 0.000 0.890 89 L HN 0.322 nan 8.230 nan 0.000 0.432 90 A N -1.567 121.237 122.820 -0.027 0.000 1.877 90 A HA -0.268 4.052 4.320 0.000 0.000 0.216 90 A C 2.289 179.846 177.584 -0.045 0.000 1.186 90 A CA 2.086 54.106 52.037 -0.028 0.000 0.620 90 A CB -0.570 18.421 19.000 -0.014 0.000 0.822 90 A HN 0.391 nan 8.150 nan 0.000 0.443 91 M N -0.069 119.506 119.600 -0.043 0.000 2.080 91 M HA -0.132 4.348 4.480 0.000 0.000 0.260 91 M C 2.094 178.340 176.300 -0.090 0.000 1.068 91 M CA 2.016 57.286 55.300 -0.049 0.000 1.109 91 M CB -0.708 31.871 32.600 -0.034 0.000 1.342 91 M HN 0.469 nan 8.290 nan 0.000 0.405 92 R N -0.480 119.942 120.500 -0.130 0.000 2.083 92 R HA -0.222 4.118 4.340 0.000 0.000 0.237 92 R C 1.956 178.052 176.300 -0.341 0.000 1.137 92 R CA 2.348 58.292 56.100 -0.261 0.000 0.951 92 R CB -0.740 29.394 30.300 -0.277 0.000 0.851 92 R HN 0.520 nan 8.270 nan 0.000 0.434 93 D N -0.347 119.931 120.400 -0.202 0.000 2.104 93 D HA -0.160 4.480 4.640 0.000 0.000 0.194 93 D C 1.753 178.007 176.300 -0.078 0.000 0.994 93 D CA 1.870 55.800 54.000 -0.117 0.000 0.830 93 D CB -0.111 40.657 40.800 -0.053 0.000 0.959 93 D HN 0.391 nan 8.370 nan 0.000 0.452 94 A N -0.071 122.706 122.820 -0.072 0.000 1.883 94 A HA -0.162 4.158 4.320 0.000 0.000 0.217 94 A C 2.112 179.666 177.584 -0.050 0.000 1.186 94 A CA 1.215 53.221 52.037 -0.052 0.000 0.624 94 A CB -0.864 18.113 19.000 -0.038 0.000 0.822 94 A HN 0.331 nan 8.150 nan 0.000 0.444 95 L N -0.491 120.696 121.223 -0.061 0.000 2.042 95 L HA -0.179 4.161 4.340 0.000 0.000 0.210 95 L C 2.319 179.214 176.870 0.042 0.000 1.076 95 L CA 2.115 56.942 54.840 -0.021 0.000 0.749 95 L CB -1.507 40.528 42.059 -0.040 0.000 0.893 95 L HN 0.584 nan 8.230 nan 0.000 0.432 96 H N -1.289 117.733 119.070 -0.081 0.000 2.293 96 H HA -0.101 4.455 4.556 0.000 0.000 0.300 96 H C 2.303 177.473 175.328 -0.265 0.000 1.082 96 H CA 0.948 56.925 56.048 -0.118 0.000 1.308 96 H CB 0.168 29.881 29.762 -0.083 0.000 1.375 96 H HN 0.223 nan 8.280 nan 0.000 0.495 97 R N 0.405 120.831 120.500 -0.122 0.000 2.159 97 R HA -0.061 4.279 4.340 0.000 0.000 0.237 97 R C 1.889 177.860 176.300 -0.548 0.000 1.131 97 R CA 0.785 56.692 56.100 -0.322 0.000 0.982 97 R CB 0.061 30.265 30.300 -0.160 0.000 0.868 97 R HN 0.221 nan 8.270 nan 0.000 0.453 98 A N -0.307 122.339 122.820 -0.291 0.000 2.337 98 A HA 0.053 4.373 4.320 0.000 0.000 0.227 98 A C -0.430 177.155 177.584 0.002 0.000 1.259 98 A CA -0.314 51.647 52.037 -0.128 0.000 0.870 98 A CB -0.268 18.731 19.000 -0.001 0.000 0.927 98 A HN 0.471 nan 8.150 nan 0.000 0.497 99 Y N -2.854 117.475 120.300 0.049 0.000 3.389 99 Y HA -0.181 4.369 4.550 0.000 0.000 0.213 99 Y C -0.069 175.856 175.900 0.041 0.000 1.272 99 Y CA 0.229 58.348 58.100 0.033 0.000 1.444 99 Y CB -2.623 35.846 38.460 0.015 0.000 1.445 99 Y HN 0.095 nan 8.280 nan 0.000 0.583 100 V N 0.904 120.895 119.914 0.129 0.000 2.398 100 V HA 0.216 4.337 4.120 0.000 0.000 0.286 100 V C 0.503 176.682 176.094 0.142 0.000 1.026 100 V CA -1.237 61.133 62.300 0.117 0.000 0.868 100 V CB 1.723 33.598 31.823 0.086 0.000 0.982 100 V HN 0.365 nan 8.190 nan 0.000 0.443 101 N N 3.297 122.061 118.700 0.107 0.000 2.452 101 N HA 0.501 5.241 4.740 0.000 0.000 0.266 101 N C -0.175 175.409 175.510 0.124 0.000 1.209 101 N CA 0.074 53.188 53.050 0.106 0.000 0.929 101 N CB 0.763 39.286 38.487 0.060 0.000 1.063 101 N HN 0.888 nan 8.380 nan 0.000 0.472 102 A N 2.859 125.798 122.820 0.198 0.000 2.609 102 A HA 0.736 5.056 4.320 0.000 0.000 0.291 102 A C -0.975 176.691 177.584 0.138 0.000 1.096 102 A CA -0.738 51.368 52.037 0.115 0.000 0.684 102 A CB 1.872 20.887 19.000 0.025 0.000 1.282 102 A HN 0.713 nan 8.150 nan 0.000 0.412 103 R N 0.523 121.053 120.500 0.051 0.000 2.566 103 R HA 0.559 4.900 4.340 0.000 0.000 0.271 103 R C -2.269 174.039 176.300 0.014 0.000 1.071 103 R CA -0.655 55.473 56.100 0.046 0.000 0.915 103 R CB 1.482 31.815 30.300 0.055 0.000 1.228 103 R HN 0.845 nan 8.270 nan 0.000 0.449 104 L N 4.860 126.086 121.223 0.004 0.000 2.289 104 L HA 0.548 4.888 4.340 0.000 0.000 0.285 104 L C -1.057 175.834 176.870 0.035 0.000 1.049 104 L CA 0.094 54.938 54.840 0.006 0.000 0.804 104 L CB 1.375 43.425 42.059 -0.014 0.000 1.195 104 L HN 0.694 nan 8.230 nan 0.000 0.428 105 M N 3.690 123.324 119.600 0.057 0.000 2.530 105 M HA 0.447 4.927 4.480 0.000 0.000 0.307 105 M C -0.653 175.700 176.300 0.088 0.000 1.161 105 M CA -0.514 54.845 55.300 0.098 0.000 0.903 105 M CB 2.228 34.940 32.600 0.187 0.000 1.711 105 M HN 0.663 nan 8.290 nan 0.000 0.451 106 S N 0.425 116.181 115.700 0.093 0.000 2.521 106 S HA 0.670 5.140 4.470 0.000 0.000 0.295 106 S C 0.490 175.143 174.600 0.088 0.000 1.098 106 S CA -0.264 57.973 58.200 0.061 0.000 0.999 106 S CB 1.801 65.020 63.200 0.032 0.000 1.034 106 S HN 0.787 nan 8.310 nan 0.000 0.483 107 A N 4.540 127.386 122.820 0.044 0.000 2.015 107 A HA 0.247 4.568 4.320 0.000 0.000 0.219 107 A C 0.807 178.414 177.584 0.038 0.000 1.163 107 A CA 0.845 52.911 52.037 0.048 0.000 0.646 107 A CB -0.431 18.555 19.000 -0.024 0.000 0.806 107 A HN 0.801 nan 8.150 nan 0.000 0.448 108 I N 1.163 121.740 120.570 0.012 0.000 2.307 108 I HA 0.195 4.365 4.170 0.000 0.000 0.287 108 I C -2.513 173.603 176.117 -0.002 0.000 1.054 108 I CA -2.294 58.998 61.300 -0.013 0.000 1.218 108 I CB 1.307 39.278 38.000 -0.048 0.000 1.398 108 I HN -0.018 nan 8.210 nan 0.000 0.475 109 P HA -0.125 nan 4.420 nan 0.000 0.255 109 P C -0.413 176.886 177.300 -0.001 0.000 1.151 109 P CA 0.274 63.380 63.100 0.009 0.000 0.767 109 P CB 0.206 31.909 31.700 0.005 0.000 0.736 110 L N 4.213 125.439 121.223 0.005 0.000 2.678 110 L HA 0.332 4.672 4.340 0.000 0.000 0.250 110 L C -0.559 176.314 176.870 0.005 0.000 1.455 110 L CA -0.755 54.086 54.840 0.001 0.000 0.823 110 L CB -0.525 41.535 42.059 0.001 0.000 1.107 110 L HN 0.074 nan 8.230 nan 0.000 0.514 111 N N 2.215 120.918 118.700 0.004 0.000 2.138 111 N HA 0.294 5.034 4.740 0.000 0.000 0.271 111 N C 1.177 176.691 175.510 0.006 0.000 1.272 111 N CA 1.090 54.143 53.050 0.005 0.000 0.819 111 N CB 0.507 38.996 38.487 0.003 0.000 1.052 111 N HN 0.709 nan 8.380 nan 0.000 0.479 112 A N 0.383 123.208 122.820 0.009 0.000 1.372 112 A HA -0.267 4.053 4.320 0.000 0.000 0.212 112 A C 1.556 179.148 177.584 0.014 0.000 0.540 112 A CA 0.904 52.947 52.037 0.010 0.000 1.116 112 A CB -1.849 17.155 19.000 0.008 0.000 1.461 112 A HN 0.410 nan 8.150 nan 0.000 0.720 113 V N 0.191 120.113 119.914 0.012 0.000 2.343 113 V HA -0.012 4.108 4.120 0.000 0.000 0.247 113 V C 1.553 177.657 176.094 0.017 0.000 1.051 113 V CA 1.917 64.225 62.300 0.013 0.000 1.036 113 V CB -1.294 30.535 31.823 0.010 0.000 0.654 113 V HN 1.802 nan 8.190 nan 0.000 0.451 114 C N -1.856 117.454 119.300 0.017 0.000 3.293 114 C HA 0.592 5.052 4.460 0.000 0.000 0.362 114 C C -1.294 173.709 174.990 0.023 0.000 1.539 114 C CA -1.177 57.854 59.018 0.022 0.000 1.201 114 C CB 1.180 28.931 27.740 0.019 0.000 1.770 114 C HN 0.446 nan 8.230 nan 0.000 0.440 115 D N 1.373 121.789 120.400 0.027 0.000 2.387 115 D HA 0.511 5.151 4.640 0.000 0.000 0.255 115 D C -0.200 176.123 176.300 0.038 0.000 1.081 115 D CA -0.006 54.009 54.000 0.025 0.000 0.994 115 D CB 1.412 42.222 40.800 0.017 0.000 1.127 115 D HN 0.878 nan 8.370 nan 0.000 0.513 116 S N -0.725 114.996 115.700 0.035 0.000 2.610 116 S HA 0.162 4.632 4.470 0.000 0.000 0.273 116 S C -0.184 174.468 174.600 0.086 0.000 1.274 116 S CA -0.908 57.328 58.200 0.061 0.000 1.023 116 S CB 0.585 63.811 63.200 0.043 0.000 0.962 116 S HN 0.479 nan 8.310 nan 0.000 0.523 117 Y N 2.196 122.505 120.300 0.014 0.000 2.729 117 Y HA 0.298 4.848 4.550 0.000 0.000 0.331 117 Y C 0.287 176.213 175.900 0.043 0.000 1.208 117 Y CA 0.302 58.417 58.100 0.025 0.000 1.521 117 Y CB 0.116 38.592 38.460 0.027 0.000 1.233 117 Y HN 0.765 nan 8.280 nan 0.000 0.539 118 S N 7.434 122.728 115.700 -0.676 0.000 2.746 118 S HA 0.075 4.545 4.470 0.000 0.000 0.273 118 S C 0.283 174.492 174.600 -0.652 0.000 1.172 118 S CA -0.828 57.035 58.200 -0.562 0.000 1.116 118 S CB -0.356 62.706 63.200 -0.231 0.000 1.057 118 S HN 0.927 nan 8.310 nan 0.000 0.483 119 W N 6.100 126.863 121.300 -0.895 0.000 2.290 119 W HA -0.290 4.370 4.660 0.000 0.000 0.311 119 W C 1.788 178.193 176.519 -0.190 0.000 1.238 119 W CA 2.674 59.773 57.345 -0.410 0.000 1.255 119 W CB -0.551 28.809 29.460 -0.168 0.000 1.145 119 W HN 0.794 nan 8.180 nan 0.000 0.506 120 A N 0.165 122.800 122.820 -0.308 0.000 1.835 120 A HA -0.271 4.049 4.320 0.000 0.000 0.215 120 A C 1.886 179.220 177.584 -0.416 0.000 1.199 120 A CA 2.232 53.977 52.037 -0.487 0.000 0.615 120 A CB -1.385 17.536 19.000 -0.132 0.000 0.838 120 A HN 0.396 nan 8.150 nan 0.000 0.444 121 E N 0.024 120.069 120.200 -0.258 0.000 2.118 121 E HA -0.098 4.252 4.350 0.000 0.000 0.195 121 E C 1.951 178.435 176.600 -0.194 0.000 0.992 121 E CA 1.563 57.850 56.400 -0.188 0.000 0.804 121 E CB -0.416 29.209 29.700 -0.126 0.000 0.741 121 E HN 0.498 nan 8.360 nan 0.000 0.458 122 A N 0.903 123.583 122.820 -0.232 0.000 1.865 122 A HA -0.199 4.121 4.320 0.000 0.000 0.217 122 A C 2.185 179.658 177.584 -0.186 0.000 1.191 122 A CA 1.732 53.684 52.037 -0.142 0.000 0.623 122 A CB -0.690 18.281 19.000 -0.047 0.000 0.826 122 A HN 0.355 nan 8.150 nan 0.000 0.444 123 I N -0.268 120.085 120.570 -0.362 0.000 2.179 123 I HA -0.175 3.995 4.170 0.000 0.000 0.242 123 I C 2.774 178.758 176.117 -0.222 0.000 1.088 123 I CA 1.897 62.995 61.300 -0.337 0.000 1.357 123 I CB -1.452 36.201 38.000 -0.579 0.000 1.051 123 I HN 0.429 nan 8.210 nan 0.000 0.409 124 S N 0.984 116.545 115.700 -0.230 0.000 2.359 124 S HA -0.161 4.309 4.470 0.000 0.000 0.224 124 S C 2.175 176.717 174.600 -0.097 0.000 1.035 124 S CA 1.323 59.435 58.200 -0.147 0.000 1.018 124 S CB -0.279 62.839 63.200 -0.136 0.000 0.876 124 S HN 0.353 nan 8.310 nan 0.000 0.448 125 L N 0.943 122.112 121.223 -0.090 0.000 2.042 125 L HA -0.113 4.227 4.340 0.000 0.000 0.210 125 L C 2.504 179.351 176.870 -0.038 0.000 1.076 125 L CA 1.192 56.002 54.840 -0.050 0.000 0.749 125 L CB -0.533 41.504 42.059 -0.036 0.000 0.893 125 L HN 0.349 nan 8.230 nan 0.000 0.432 126 L N -0.595 120.598 121.223 -0.050 0.000 2.046 126 L HA -0.213 4.127 4.340 0.000 0.000 0.208 126 L C 2.601 179.454 176.870 -0.028 0.000 1.077 126 L CA 1.322 56.143 54.840 -0.032 0.000 0.747 126 L CB -0.434 41.603 42.059 -0.038 0.000 0.896 126 L HN 0.211 nan 8.230 nan 0.000 0.432 127 R N -0.196 120.277 120.500 -0.045 0.000 2.357 127 R HA -0.090 4.250 4.340 0.000 0.000 0.202 127 R C 0.658 176.944 176.300 -0.024 0.000 1.047 127 R CA 0.554 56.633 56.100 -0.034 0.000 1.034 127 R CB -0.263 30.008 30.300 -0.048 0.000 0.875 127 R HN 0.315 nan 8.270 nan 0.000 0.473 128 N N 0.385 119.072 118.700 -0.023 0.000 2.275 128 N HA 0.080 4.820 4.740 0.000 0.000 0.236 128 N C -0.886 174.622 175.510 -0.003 0.000 1.154 128 N CA -0.132 52.910 53.050 -0.014 0.000 0.866 128 N CB 0.446 38.923 38.487 -0.018 0.000 1.093 128 N HN 0.043 nan 8.380 nan 0.000 0.515 129 N N 0.764 119.464 118.700 0.000 0.000 2.740 129 N HA -0.215 4.525 4.740 0.000 0.000 0.248 129 N C -0.888 174.632 175.510 0.017 0.000 1.062 129 N CA 0.789 53.844 53.050 0.010 0.000 0.704 129 N CB -0.778 37.716 38.487 0.012 0.000 0.968 129 N HN 0.441 nan 8.380 nan 0.000 0.547 130 R N -0.195 120.314 120.500 0.015 0.000 2.599 130 R HA 0.523 4.863 4.340 0.000 0.000 0.295 130 R C -0.056 176.259 176.300 0.026 0.000 0.963 130 R CA -0.762 55.354 56.100 0.026 0.000 0.883 130 R CB 1.915 32.230 30.300 0.025 0.000 1.171 130 R HN -0.117 nan 8.270 nan 0.000 0.450 131 V N 3.718 123.653 119.914 0.034 0.000 2.572 131 V HA 0.094 4.214 4.120 0.000 0.000 0.291 131 V C -0.008 176.100 176.094 0.024 0.000 1.039 131 V CA -0.108 62.208 62.300 0.026 0.000 1.055 131 V CB 1.324 33.162 31.823 0.024 0.000 0.969 131 V HN 0.430 nan 8.190 nan 0.000 0.482 132 V N 7.105 127.033 119.914 0.023 0.000 2.334 132 V HA 0.438 4.558 4.120 0.000 0.000 0.281 132 V C -0.024 176.086 176.094 0.026 0.000 1.016 132 V CA -0.404 61.914 62.300 0.030 0.000 0.832 132 V CB 1.355 33.202 31.823 0.040 0.000 0.999 132 V HN 0.639 nan 8.190 nan 0.000 0.439 133 I N 5.906 126.487 120.570 0.018 0.000 2.325 133 I HA 0.299 4.469 4.170 0.000 0.000 0.291 133 I C -0.626 175.499 176.117 0.013 0.000 1.019 133 I CA -0.467 60.836 61.300 0.006 0.000 1.302 133 I CB 1.163 39.156 38.000 -0.012 0.000 1.401 133 I HN 0.262 nan 8.210 nan 0.000 0.485 134 L N 6.777 127.995 121.223 -0.009 0.000 2.321 134 L HA 0.321 4.661 4.340 0.000 0.000 0.272 134 L C 0.605 177.444 176.870 -0.052 0.000 1.050 134 L CA -0.010 54.804 54.840 -0.044 0.000 0.893 134 L CB 0.039 42.022 42.059 -0.127 0.000 1.272 134 L HN 0.680 nan 8.230 nan 0.000 0.435 135 S N 1.108 116.792 115.700 -0.026 0.000 2.694 135 S HA 0.722 5.192 4.470 0.000 0.000 0.278 135 S C 1.124 175.709 174.600 -0.026 0.000 1.152 135 S CA -0.032 58.157 58.200 -0.019 0.000 1.010 135 S CB 1.537 64.735 63.200 -0.003 0.000 1.104 135 S HN 0.942 nan 8.310 nan 0.000 0.547 136 A N -0.933 121.881 122.820 -0.010 0.000 2.829 136 A HA 0.045 4.365 4.320 0.000 0.000 0.267 136 A C 1.828 179.401 177.584 -0.018 0.000 1.370 136 A CA 1.385 53.418 52.037 -0.007 0.000 0.900 136 A CB -2.398 16.597 19.000 -0.008 0.000 1.044 136 A HN 2.823 nan 8.150 nan 0.000 0.691 137 G N -1.507 107.274 108.800 -0.031 0.000 2.634 137 G HA2 -0.269 3.691 3.960 0.000 0.000 0.309 137 G HA3 -0.269 3.691 3.960 0.000 0.000 0.309 137 G C 1.589 176.432 174.900 -0.095 0.000 1.265 137 G CA 2.558 47.630 45.100 -0.047 0.000 0.998 137 G HN 2.287 nan 8.290 nan 0.000 0.551 138 T N -1.691 112.807 114.554 -0.092 0.000 3.067 138 T HA 0.414 4.764 4.350 0.000 0.000 0.257 138 T C 2.498 177.149 174.700 -0.082 0.000 1.105 138 T CA 1.765 63.772 62.100 -0.154 0.000 1.104 138 T CB 0.185 68.873 68.868 -0.300 0.000 0.925 138 T HN 2.776 nan 8.240 nan 0.000 0.498 139 G N 1.207 109.995 108.800 -0.019 0.000 2.195 139 G HA2 -0.207 3.753 3.960 0.000 0.000 0.246 139 G HA3 -0.207 3.753 3.960 0.000 0.000 0.246 139 G C -0.083 174.860 174.900 0.072 0.000 0.984 139 G CA -0.118 44.991 45.100 0.016 0.000 0.633 139 G HN 0.619 nan 8.290 nan 0.000 0.525 140 N N 1.442 120.212 118.700 0.118 0.000 2.384 140 N HA 0.565 5.305 4.740 0.000 0.000 0.301 140 N C -2.550 173.117 175.510 0.262 0.000 1.133 140 N CA -1.132 52.055 53.050 0.228 0.000 0.853 140 N CB 2.546 41.232 38.487 0.331 0.000 1.241 140 N HN 0.154 nan 8.380 nan 0.000 0.502 141 P HA 0.249 nan 4.420 nan 0.000 0.274 141 P C -0.460 176.741 177.300 -0.165 0.000 1.256 141 P CA -0.073 62.898 63.100 -0.214 0.000 0.795 141 P CB 0.506 31.845 31.700 -0.601 0.000 1.038 142 F N -3.984 115.926 119.950 -0.068 0.000 3.043 142 F HA -0.186 4.341 4.527 0.000 0.000 0.290 142 F C -0.126 175.392 175.800 -0.470 0.000 0.844 142 F CA 0.750 58.602 58.000 -0.247 0.000 1.184 142 F CB -2.770 36.030 39.000 -0.332 0.000 1.246 142 F HN 0.128 nan 8.300 nan 0.000 0.536 143 F N -1.225 118.780 119.950 0.091 0.000 2.613 143 F HA 0.650 5.177 4.527 0.000 0.000 0.314 143 F C 0.469 176.292 175.800 0.038 0.000 1.075 143 F CA -0.566 57.476 58.000 0.070 0.000 0.945 143 F CB 2.004 41.038 39.000 0.057 0.000 1.310 143 F HN -0.111 nan 8.300 nan 0.000 0.467 144 T N -3.335 111.385 114.554 0.278 0.000 2.940 144 T HA 0.276 4.626 4.350 0.000 0.000 0.288 144 T C 0.842 175.612 174.700 0.116 0.000 1.033 144 T CA -0.074 62.115 62.100 0.149 0.000 1.033 144 T CB 1.487 70.424 68.868 0.114 0.000 1.079 144 T HN 0.740 nan 8.240 nan 0.000 0.496 145 T N -1.418 113.178 114.554 0.070 0.000 2.977 145 T HA -0.103 4.247 4.350 0.000 0.000 0.271 145 T C 1.166 175.885 174.700 0.033 0.000 1.105 145 T CA 1.032 63.154 62.100 0.037 0.000 1.116 145 T CB -0.561 68.321 68.868 0.023 0.000 0.878 145 T HN 0.587 nan 8.240 nan 0.000 0.509 146 D N 1.365 121.797 120.400 0.053 0.000 2.117 146 D HA -0.032 4.608 4.640 0.000 0.000 0.197 146 D C 2.464 178.799 176.300 0.059 0.000 0.987 146 D CA 1.093 55.127 54.000 0.057 0.000 0.829 146 D CB -0.425 40.418 40.800 0.071 0.000 0.961 146 D HN 0.376 nan 8.370 nan 0.000 0.460 147 S N 0.200 115.947 115.700 0.079 0.000 2.356 147 S HA -0.174 4.296 4.470 0.000 0.000 0.223 147 S C 2.089 176.669 174.600 -0.034 0.000 1.032 147 S CA 1.237 59.468 58.200 0.051 0.000 1.005 147 S CB -0.304 62.963 63.200 0.112 0.000 0.867 147 S HN 0.371 nan 8.310 nan 0.000 0.449 148 A N 1.632 124.424 122.820 -0.047 0.000 1.927 148 A HA -0.102 4.218 4.320 0.000 0.000 0.220 148 A C 2.350 179.887 177.584 -0.077 0.000 1.185 148 A CA 2.089 54.069 52.037 -0.095 0.000 0.639 148 A CB -1.241 17.712 19.000 -0.077 0.000 0.820 148 A HN 0.557 nan 8.150 nan 0.000 0.451 149 A N -1.038 121.762 122.820 -0.033 0.000 1.883 149 A HA -0.201 4.119 4.320 0.000 0.000 0.217 149 A C 2.362 179.936 177.584 -0.018 0.000 1.186 149 A CA 1.819 53.846 52.037 -0.018 0.000 0.624 149 A CB -1.351 17.656 19.000 0.012 0.000 0.822 149 A HN 0.649 nan 8.150 nan 0.000 0.444 150 C N -1.411 117.884 119.300 -0.008 0.000 2.446 150 C HA -0.025 4.436 4.460 0.000 0.000 0.277 150 C C 2.561 177.512 174.990 -0.065 0.000 1.275 150 C CA 1.022 60.030 59.018 -0.016 0.000 1.727 150 C CB -1.458 26.286 27.740 0.006 0.000 2.010 150 C HN 0.688 nan 8.230 nan 0.000 0.486 151 L N 1.233 122.401 121.223 -0.092 0.000 2.017 151 L HA -0.080 4.261 4.340 0.000 0.000 0.208 151 L C 2.626 179.436 176.870 -0.100 0.000 1.073 151 L CA 1.933 56.696 54.840 -0.129 0.000 0.745 151 L CB -0.620 41.341 42.059 -0.164 0.000 0.894 151 L HN 0.148 nan 8.230 nan 0.000 0.432 152 R N 0.043 120.486 120.500 -0.095 0.000 2.115 152 R HA 0.010 4.350 4.340 0.000 0.000 0.230 152 R C 2.192 178.495 176.300 0.004 0.000 1.111 152 R CA 1.062 57.125 56.100 -0.063 0.000 0.976 152 R CB -1.549 28.680 30.300 -0.118 0.000 0.870 152 R HN 0.573 nan 8.270 nan 0.000 0.445 153 G N 0.964 109.756 108.800 -0.013 0.000 2.402 153 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 153 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 153 G C 1.611 176.517 174.900 0.011 0.000 1.162 153 G CA 0.259 45.361 45.100 0.005 0.000 0.777 153 G HN 0.218 nan 8.290 nan 0.000 0.539 154 I N 0.388 120.939 120.570 -0.033 0.000 2.252 154 I HA -0.117 4.053 4.170 0.000 0.000 0.245 154 I C 2.726 178.838 176.117 -0.007 0.000 1.102 154 I CA 1.072 62.335 61.300 -0.062 0.000 1.385 154 I CB -0.249 37.618 38.000 -0.222 0.000 1.064 154 I HN 0.238 nan 8.210 nan 0.000 0.414 155 E N 1.183 121.396 120.200 0.021 0.000 2.017 155 E HA -0.219 4.131 4.350 0.000 0.000 0.193 155 E C 2.056 178.860 176.600 0.339 0.000 0.997 155 E CA 1.673 58.151 56.400 0.129 0.000 0.804 155 E CB -0.189 29.629 29.700 0.197 0.000 0.757 155 E HN 0.610 nan 8.360 nan 0.000 0.448 156 I N -0.951 119.784 120.570 0.274 0.000 3.550 156 I HA 0.045 4.215 4.170 0.000 0.000 0.295 156 I C -0.545 175.664 176.117 0.154 0.000 1.291 156 I CA 0.351 61.789 61.300 0.230 0.000 1.298 156 I CB -0.442 37.637 38.000 0.132 0.000 1.026 156 I HN 0.036 nan 8.210 nan 0.000 0.491 157 E N 0.975 121.260 120.200 0.143 0.000 2.297 157 E HA -0.216 4.134 4.350 0.000 0.000 0.228 157 E C 0.467 177.109 176.600 0.068 0.000 1.213 157 E CA 0.185 56.645 56.400 0.100 0.000 0.712 157 E CB -1.334 28.436 29.700 0.117 0.000 1.202 157 E HN 0.776 nan 8.360 nan 0.000 0.376 158 A N 0.405 123.255 122.820 0.049 0.000 2.445 158 A HA 0.160 4.480 4.320 0.000 0.000 0.242 158 A C 0.917 178.508 177.584 0.013 0.000 1.075 158 A CA 0.403 52.453 52.037 0.021 0.000 0.777 158 A CB 0.230 19.230 19.000 0.000 0.000 1.013 158 A HN 0.439 nan 8.150 nan 0.000 0.493 159 N N -0.761 117.938 118.700 -0.001 0.000 2.459 159 N HA 0.169 4.909 4.740 0.000 0.000 0.181 159 N C -0.148 175.321 175.510 -0.068 0.000 1.046 159 N CA 0.982 54.044 53.050 0.020 0.000 0.904 159 N CB 0.316 38.872 38.487 0.114 0.000 0.964 159 N HN 0.469 nan 8.380 nan 0.000 0.444 160 V N -0.284 119.526 119.914 -0.172 0.000 3.088 160 V HA 0.161 4.281 4.120 0.000 0.000 0.272 160 V C -1.770 174.225 176.094 -0.165 0.000 1.611 160 V CA -0.841 61.331 62.300 -0.215 0.000 0.990 160 V CB 1.739 33.248 31.823 -0.524 0.000 1.234 160 V HN -0.364 nan 8.190 nan 0.000 0.453 161 V N 6.550 126.425 119.914 -0.065 0.000 2.370 161 V HA 0.498 4.618 4.120 0.000 0.000 0.279 161 V C -0.029 176.083 176.094 0.030 0.000 1.029 161 V CA -0.417 61.878 62.300 -0.009 0.000 0.870 161 V CB 1.386 33.230 31.823 0.036 0.000 0.984 161 V HN 0.653 nan 8.190 nan 0.000 0.451 162 L N 5.644 126.909 121.223 0.070 0.000 2.259 162 L HA 0.485 4.825 4.340 0.000 0.000 0.288 162 L C 0.417 177.441 176.870 0.258 0.000 1.051 162 L CA -0.283 54.697 54.840 0.235 0.000 0.824 162 L CB 0.808 43.035 42.059 0.279 0.000 1.206 162 L HN 0.539 nan 8.230 nan 0.000 0.429 163 K N 3.717 124.211 120.400 0.156 0.000 2.219 163 K HA 0.441 4.761 4.320 0.000 0.000 0.280 163 K C -0.023 176.405 176.600 -0.288 0.000 1.104 163 K CA -0.398 55.885 56.287 -0.007 0.000 0.925 163 K CB 0.773 33.279 32.500 0.010 0.000 1.261 163 K HN 0.694 nan 8.250 nan 0.000 0.445 164 A N 3.264 125.845 122.820 -0.397 0.000 2.440 164 A HA 0.266 4.586 4.320 0.000 0.000 0.251 164 A C 0.089 177.432 177.584 -0.402 0.000 1.089 164 A CA 0.030 51.613 52.037 -0.757 0.000 0.779 164 A CB 0.265 19.034 19.000 -0.384 0.000 1.022 164 A HN 0.810 nan 8.150 nan 0.000 0.492 165 T N -0.699 113.616 114.554 -0.399 0.000 2.868 165 T HA 0.454 4.804 4.350 0.000 0.000 0.306 165 T C -0.033 174.586 174.700 -0.134 0.000 1.224 165 T CA -0.883 61.105 62.100 -0.188 0.000 1.012 165 T CB 1.340 70.135 68.868 -0.122 0.000 1.221 165 T HN 0.461 nan 8.240 nan 0.000 0.499 166 K N 0.705 121.063 120.400 -0.070 0.000 2.630 166 K HA 0.371 4.691 4.320 0.000 0.000 0.204 166 K C -0.244 176.351 176.600 -0.009 0.000 1.024 166 K CA -0.039 56.225 56.287 -0.038 0.000 1.157 166 K CB -0.111 32.369 32.500 -0.033 0.000 0.899 166 K HN 0.349 nan 8.250 nan 0.000 0.501 167 V N 0.495 120.415 119.914 0.010 0.000 2.823 167 V HA 0.031 4.151 4.120 0.000 0.000 0.312 167 V C 0.411 176.594 176.094 0.147 0.000 1.072 167 V CA -0.635 61.720 62.300 0.092 0.000 0.937 167 V CB 2.087 33.989 31.823 0.132 0.000 1.013 167 V HN 0.061 nan 8.190 nan 0.000 0.430 168 D N 2.032 122.584 120.400 0.253 0.000 2.265 168 D HA 0.158 4.798 4.640 0.000 0.000 0.208 168 D C 0.841 177.229 176.300 0.147 0.000 0.977 168 D CA 1.826 55.954 54.000 0.213 0.000 0.871 168 D CB 0.322 41.271 40.800 0.249 0.000 0.925 168 D HN 0.837 nan 8.370 nan 0.000 0.485 169 G N -1.718 107.184 108.800 0.171 0.000 2.512 169 G HA2 0.175 4.135 3.960 0.000 0.000 0.181 169 G HA3 0.175 4.135 3.960 0.000 0.000 0.181 169 G C -1.597 173.332 174.900 0.048 0.000 1.173 169 G CA -0.406 44.715 45.100 0.036 0.000 0.988 169 G HN -0.058 nan 8.290 nan 0.000 0.485 170 V N 1.544 121.423 119.914 -0.059 0.000 2.350 170 V HA 0.662 4.782 4.120 0.000 0.000 0.276 170 V C -0.641 175.456 176.094 0.006 0.000 1.028 170 V CA -0.259 62.066 62.300 0.042 0.000 0.860 170 V CB 0.416 32.247 31.823 0.013 0.000 0.990 170 V HN 0.444 nan 8.190 nan 0.000 0.453 171 F N 1.738 121.783 119.950 0.157 0.000 2.509 171 F HA 0.374 4.901 4.527 0.000 0.000 0.334 171 F C 1.908 177.844 175.800 0.226 0.000 1.060 171 F CA -0.387 57.709 58.000 0.160 0.000 0.997 171 F CB 1.411 40.449 39.000 0.063 0.000 1.271 171 F HN 0.573 nan 8.300 nan 0.000 0.488 172 T N -1.255 113.519 114.554 0.367 0.000 2.977 172 T HA 0.367 4.717 4.350 0.000 0.000 0.271 172 T C 0.421 175.245 174.700 0.206 0.000 1.105 172 T CA 0.926 63.205 62.100 0.299 0.000 1.116 172 T CB -0.312 68.641 68.868 0.142 0.000 0.878 172 T HN 0.758 nan 8.240 nan 0.000 0.509 173 A N 0.244 123.185 122.820 0.201 0.000 2.483 173 A HA 0.493 4.813 4.320 0.000 0.000 0.306 173 A C -1.569 176.065 177.584 0.082 0.000 1.137 173 A CA -0.564 51.539 52.037 0.111 0.000 0.626 173 A CB 0.121 19.160 19.000 0.064 0.000 1.352 173 A HN 0.179 nan 8.150 nan 0.000 0.508 174 D N 1.226 121.633 120.400 0.011 0.000 2.346 174 D HA 0.199 4.839 4.640 0.000 0.000 0.260 174 D C -1.493 174.717 176.300 -0.150 0.000 1.252 174 D CA -1.028 52.939 54.000 -0.055 0.000 0.895 174 D CB 0.974 41.746 40.800 -0.046 0.000 1.097 174 D HN 0.200 nan 8.370 nan 0.000 0.489 175 P HA 0.000 nan 4.420 nan 0.000 0.244 175 P C 0.294 177.399 177.300 -0.325 0.000 1.211 175 P CA 0.276 63.062 63.100 -0.524 0.000 0.760 175 P CB 0.313 31.161 31.700 -1.419 0.000 0.961 176 A N -0.445 122.248 122.820 -0.213 0.000 2.508 176 A HA 0.254 4.574 4.320 0.000 0.000 0.250 176 A C 1.469 178.999 177.584 -0.091 0.000 1.208 176 A CA -0.018 51.935 52.037 -0.139 0.000 0.960 176 A CB 0.246 19.174 19.000 -0.120 0.000 1.099 176 A HN 0.076 nan 8.150 nan 0.000 0.542 177 K N -0.485 119.865 120.400 -0.084 0.000 2.554 177 K HA 0.157 4.477 4.320 0.000 0.000 0.211 177 K C -0.982 175.591 176.600 -0.045 0.000 1.226 177 K CA 0.127 56.381 56.287 -0.054 0.000 1.025 177 K CB 1.065 33.540 32.500 -0.043 0.000 1.021 177 K HN 0.143 nan 8.250 nan 0.000 0.600 178 D N 1.143 121.510 120.400 -0.057 0.000 2.411 178 D HA 0.093 4.733 4.640 0.000 0.000 0.239 178 D C -2.213 174.058 176.300 -0.049 0.000 1.307 178 D CA -1.785 52.192 54.000 -0.039 0.000 0.930 178 D CB 1.350 42.137 40.800 -0.022 0.000 1.395 178 D HN -0.179 nan 8.370 nan 0.000 0.536 179 P HA -0.107 nan 4.420 nan 0.000 0.231 179 P C 0.990 178.276 177.300 -0.022 0.000 1.154 179 P CA 0.703 63.777 63.100 -0.043 0.000 0.762 179 P CB 0.376 32.056 31.700 -0.032 0.000 0.790 180 T N -1.577 112.970 114.554 -0.012 0.000 3.039 180 T HA 0.298 4.648 4.350 0.000 0.000 0.250 180 T C 0.921 175.637 174.700 0.027 0.000 1.052 180 T CA 0.261 62.365 62.100 0.006 0.000 1.125 180 T CB -0.423 68.449 68.868 0.007 0.000 0.908 180 T HN 0.102 nan 8.240 nan 0.000 0.473 181 A N 2.240 125.080 122.820 0.033 0.000 2.587 181 A HA 0.413 4.733 4.320 0.000 0.000 0.235 181 A C 0.681 178.389 177.584 0.205 0.000 1.044 181 A CA 0.589 52.686 52.037 0.101 0.000 0.754 181 A CB -0.260 18.795 19.000 0.091 0.000 0.968 181 A HN 0.604 nan 8.150 nan 0.000 0.509 182 T N 1.136 115.808 114.554 0.197 0.000 2.887 182 T HA 0.605 4.955 4.350 0.000 0.000 0.288 182 T C -0.052 174.626 174.700 -0.037 0.000 1.021 182 T CA -0.737 61.445 62.100 0.138 0.000 1.000 182 T CB 1.178 70.007 68.868 -0.066 0.000 1.034 182 T HN 0.753 nan 8.240 nan 0.000 0.467 183 M N 2.284 121.679 119.600 -0.342 0.000 2.255 183 M HA 0.450 4.930 4.480 0.000 0.000 0.336 183 M C -1.495 174.530 176.300 -0.459 0.000 1.135 183 M CA -0.544 54.252 55.300 -0.841 0.000 1.145 183 M CB 0.569 32.510 32.600 -1.099 0.000 1.473 183 M HN 0.747 nan 8.290 nan 0.000 0.462 184 Y N 1.265 121.386 120.300 -0.300 0.000 2.387 184 Y HA 0.194 4.744 4.550 0.000 0.000 0.330 184 Y C 0.868 176.687 175.900 -0.135 0.000 1.133 184 Y CA -0.229 57.780 58.100 -0.152 0.000 1.152 184 Y CB 1.279 39.678 38.460 -0.101 0.000 1.215 184 Y HN 0.732 nan 8.280 nan 0.000 0.466 185 E N 0.775 121.015 120.200 0.067 0.000 2.389 185 E HA 0.032 4.382 4.350 0.000 0.000 0.199 185 E C -0.286 176.343 176.600 0.049 0.000 0.978 185 E CA 0.201 56.618 56.400 0.028 0.000 0.912 185 E CB 0.636 30.339 29.700 0.004 0.000 0.907 185 E HN 0.698 nan 8.360 nan 0.000 0.494 186 Q N 0.523 120.371 119.800 0.079 0.000 2.320 186 Q HA 0.480 4.820 4.340 0.000 0.000 0.272 186 Q C -1.932 174.088 176.000 0.032 0.000 1.023 186 Q CA -0.616 55.213 55.803 0.044 0.000 0.855 186 Q CB 1.524 30.280 28.738 0.031 0.000 1.367 186 Q HN 0.125 nan 8.270 nan 0.000 0.406 187 L N 1.441 122.642 121.223 -0.037 0.000 2.540 187 L HA 0.645 4.986 4.340 0.000 0.000 0.256 187 L C -0.869 175.919 176.870 -0.136 0.000 1.001 187 L CA -0.728 54.051 54.840 -0.101 0.000 0.843 187 L CB 2.860 44.806 42.059 -0.188 0.000 1.436 187 L HN 0.900 nan 8.230 nan 0.000 0.410 188 T N -3.477 110.997 114.554 -0.133 0.000 2.908 188 T HA 0.441 4.791 4.350 0.000 0.000 0.290 188 T C 0.850 175.494 174.700 -0.094 0.000 1.034 188 T CA -0.557 61.425 62.100 -0.196 0.000 1.010 188 T CB 1.086 69.894 68.868 -0.099 0.000 1.068 188 T HN 0.442 nan 8.240 nan 0.000 0.481 189 Y N 1.416 121.750 120.300 0.056 0.000 2.040 189 Y HA -0.225 4.325 4.550 0.000 0.000 0.275 189 Y C 3.251 179.228 175.900 0.129 0.000 1.171 189 Y CA 1.876 60.038 58.100 0.103 0.000 1.123 189 Y CB -0.984 37.391 38.460 -0.143 0.000 0.963 189 Y HN 0.652 nan 8.280 nan 0.000 0.493 190 S N -0.445 115.388 115.700 0.222 0.000 2.392 190 S HA -0.288 4.182 4.470 0.000 0.000 0.232 190 S C 1.862 176.521 174.600 0.098 0.000 1.041 190 S CA 1.744 60.025 58.200 0.135 0.000 1.026 190 S CB -0.348 62.905 63.200 0.087 0.000 0.845 190 S HN 0.402 nan 8.310 nan 0.000 0.465 191 E N 1.039 121.278 120.200 0.065 0.000 2.046 191 E HA -0.038 4.312 4.350 0.000 0.000 0.190 191 E C 2.014 178.614 176.600 0.001 0.000 0.982 191 E CA 0.855 57.263 56.400 0.013 0.000 0.800 191 E CB -0.473 29.204 29.700 -0.037 0.000 0.756 191 E HN 0.246 nan 8.360 nan 0.000 0.449 192 V N 0.935 120.866 119.914 0.028 0.000 2.324 192 V HA -0.284 3.836 4.120 0.000 0.000 0.250 192 V C 2.457 178.569 176.094 0.029 0.000 1.060 192 V CA 1.857 64.154 62.300 -0.004 0.000 1.042 192 V CB -0.529 31.334 31.823 0.067 0.000 0.650 192 V HN 0.293 nan 8.190 nan 0.000 0.450 193 L N -0.403 120.901 121.223 0.135 0.000 2.109 193 L HA -0.117 4.223 4.340 0.000 0.000 0.207 193 L C 2.618 179.524 176.870 0.061 0.000 1.086 193 L CA 1.392 56.299 54.840 0.112 0.000 0.760 193 L CB -0.517 41.643 42.059 0.168 0.000 0.910 193 L HN 0.365 nan 8.230 nan 0.000 0.437 194 E N 0.968 121.201 120.200 0.056 0.000 2.031 194 E HA -0.201 4.149 4.350 0.000 0.000 0.193 194 E C 1.837 178.453 176.600 0.026 0.000 0.994 194 E CA 1.520 57.943 56.400 0.038 0.000 0.800 194 E CB 0.087 29.808 29.700 0.036 0.000 0.752 194 E HN 0.063 nan 8.360 nan 0.000 0.447 195 K N 0.750 121.159 120.400 0.014 0.000 2.444 195 K HA 0.061 4.381 4.320 0.000 0.000 0.193 195 K C -0.377 176.227 176.600 0.006 0.000 1.024 195 K CA 0.349 56.645 56.287 0.015 0.000 1.077 195 K CB 0.056 32.564 32.500 0.013 0.000 0.833 195 K HN 0.279 nan 8.250 nan 0.000 0.517 196 E N 1.197 121.396 120.200 -0.002 0.000 2.291 196 E HA -0.201 4.149 4.350 0.000 0.000 0.181 196 E C -0.815 175.765 176.600 -0.033 0.000 1.480 196 E CA 0.122 56.514 56.400 -0.013 0.000 0.674 196 E CB -1.459 28.241 29.700 0.000 0.000 1.108 196 E HN 0.246 nan 8.360 nan 0.000 0.357 197 L N 0.582 121.762 121.223 -0.071 0.000 2.399 197 L HA 0.358 4.698 4.340 0.000 0.000 0.265 197 L C 0.817 177.613 176.870 -0.123 0.000 1.089 197 L CA -0.587 54.203 54.840 -0.082 0.000 0.802 197 L CB 0.883 42.866 42.059 -0.127 0.000 1.180 197 L HN 0.095 nan 8.230 nan 0.000 0.454 198 K N 1.160 121.510 120.400 -0.084 0.000 2.263 198 K HA 0.317 4.637 4.320 0.000 0.000 0.282 198 K C -0.253 176.271 176.600 -0.126 0.000 1.089 198 K CA -0.231 55.997 56.287 -0.098 0.000 0.907 198 K CB 0.999 33.474 32.500 -0.041 0.000 1.148 198 K HN 0.471 nan 8.250 nan 0.000 0.470 199 V N 4.798 124.575 119.914 -0.228 0.000 3.090 199 V HA 0.204 4.324 4.120 0.000 0.000 0.237 199 V C 0.303 176.311 176.094 -0.143 0.000 1.209 199 V CA 0.459 62.628 62.300 -0.218 0.000 1.209 199 V CB 0.047 31.614 31.823 -0.427 0.000 0.971 199 V HN 0.933 nan 8.190 nan 0.000 0.477 200 M N -1.596 117.900 119.600 -0.175 0.000 3.231 200 M HA 0.423 4.903 4.480 0.000 0.000 0.282 200 M C -1.673 174.609 176.300 -0.031 0.000 1.126 200 M CA -0.868 54.401 55.300 -0.053 0.000 0.820 200 M CB 0.990 33.609 32.600 0.031 0.000 1.624 200 M HN -0.003 nan 8.290 nan 0.000 0.535 201 D N 1.239 121.659 120.400 0.033 0.000 2.533 201 D HA 0.096 4.736 4.640 0.000 0.000 0.236 201 D C 0.731 177.087 176.300 0.093 0.000 1.137 201 D CA -0.023 54.010 54.000 0.056 0.000 0.867 201 D CB 1.030 41.882 40.800 0.086 0.000 1.170 201 D HN 0.675 nan 8.370 nan 0.000 0.474 202 L N 5.107 126.375 121.223 0.076 0.000 2.021 202 L HA -0.210 4.130 4.340 0.000 0.000 0.215 202 L C 2.119 179.087 176.870 0.164 0.000 1.074 202 L CA 2.670 57.582 54.840 0.120 0.000 0.760 202 L CB -1.032 41.073 42.059 0.078 0.000 0.889 202 L HN 0.652 nan 8.230 nan 0.000 0.433 203 A N -0.645 122.257 122.820 0.136 0.000 1.865 203 A HA -0.188 4.132 4.320 0.000 0.000 0.217 203 A C 2.465 180.147 177.584 0.164 0.000 1.191 203 A CA 2.316 54.445 52.037 0.154 0.000 0.623 203 A CB -1.355 17.764 19.000 0.198 0.000 0.826 203 A HN 0.617 nan 8.150 nan 0.000 0.444 204 A N -1.764 121.163 122.820 0.180 0.000 1.940 204 A HA -0.062 4.258 4.320 0.000 0.000 0.219 204 A C 2.046 179.735 177.584 0.175 0.000 1.176 204 A CA 1.732 53.862 52.037 0.155 0.000 0.631 204 A CB -0.645 18.446 19.000 0.151 0.000 0.814 204 A HN 0.609 nan 8.150 nan 0.000 0.446 205 F N 1.183 121.153 119.950 0.032 0.000 2.163 205 F HA -0.064 4.463 4.527 0.000 0.000 0.297 205 F C 2.533 178.298 175.800 -0.057 0.000 1.094 205 F CA 1.958 59.969 58.000 0.018 0.000 1.290 205 F CB -0.638 38.392 39.000 0.049 0.000 1.017 205 F HN 0.213 nan 8.300 nan 0.000 0.483 206 T N 1.225 115.816 114.554 0.061 0.000 2.720 206 T HA -0.219 4.131 4.350 0.000 0.000 0.268 206 T C 1.910 176.532 174.700 -0.131 0.000 1.037 206 T CA 1.570 63.631 62.100 -0.064 0.000 1.144 206 T CB -0.688 68.196 68.868 0.026 0.000 0.864 206 T HN 0.186 nan 8.240 nan 0.000 0.444 207 L N 1.550 122.747 121.223 -0.042 0.000 2.017 207 L HA 0.065 4.405 4.340 0.000 0.000 0.208 207 L C 2.661 179.499 176.870 -0.054 0.000 1.073 207 L CA 1.931 56.765 54.840 -0.011 0.000 0.745 207 L CB -1.230 40.829 42.059 -0.000 0.000 0.894 207 L HN 0.244 nan 8.230 nan 0.000 0.432 208 A N -0.468 122.263 122.820 -0.148 0.000 1.902 208 A HA -0.266 4.055 4.320 0.000 0.000 0.217 208 A C 2.550 179.864 177.584 -0.449 0.000 1.181 208 A CA 1.899 53.820 52.037 -0.194 0.000 0.623 208 A CB -0.660 18.260 19.000 -0.134 0.000 0.818 208 A HN 0.527 nan 8.150 nan 0.000 0.443 209 R N -0.284 119.680 120.500 -0.895 0.000 2.066 209 R HA -0.156 4.184 4.340 0.000 0.000 0.232 209 R C 1.300 177.270 176.300 -0.551 0.000 1.131 209 R CA 1.768 57.074 56.100 -1.324 0.000 0.955 209 R CB -0.404 29.118 30.300 -1.295 0.000 0.851 209 R HN 0.407 nan 8.270 nan 0.000 0.432 210 D N -0.278 119.926 120.400 -0.327 0.000 2.265 210 D HA -0.153 4.487 4.640 0.000 0.000 0.208 210 D C 0.630 176.726 176.300 -0.340 0.000 0.977 210 D CA 1.380 55.233 54.000 -0.246 0.000 0.871 210 D CB -0.074 40.640 40.800 -0.143 0.000 0.925 210 D HN 0.512 nan 8.370 nan 0.000 0.485 211 H N -0.602 118.373 119.070 -0.159 0.000 2.581 211 H HA 0.262 4.818 4.556 0.000 0.000 0.275 211 H C -0.318 174.978 175.328 -0.053 0.000 1.126 211 H CA -0.419 55.577 56.048 -0.087 0.000 1.097 211 H CB 0.314 30.036 29.762 -0.066 0.000 1.626 211 H HN -0.128 nan 8.280 nan 0.000 0.565 212 K N 1.207 121.609 120.400 0.003 0.000 3.490 212 K HA -0.182 4.138 4.320 0.000 0.000 0.273 212 K C -0.744 175.940 176.600 0.140 0.000 0.916 212 K CA 0.141 56.492 56.287 0.108 0.000 0.718 212 K CB -0.949 31.606 32.500 0.092 0.000 1.477 212 K HN 0.426 nan 8.250 nan 0.000 0.452 213 L N 2.504 123.810 121.223 0.138 0.000 2.288 213 L HA 0.241 4.581 4.340 0.000 0.000 0.283 213 L C -1.691 175.279 176.870 0.167 0.000 1.072 213 L CA -2.011 52.898 54.840 0.116 0.000 0.862 213 L CB 0.622 42.719 42.059 0.062 0.000 1.245 213 L HN 0.055 nan 8.230 nan 0.000 0.432 214 P HA 0.023 nan 4.420 nan 0.000 0.265 214 P C -0.747 176.602 177.300 0.083 0.000 1.187 214 P CA 0.422 63.578 63.100 0.093 0.000 0.766 214 P CB 1.007 32.753 31.700 0.077 0.000 0.820 215 I N 3.441 124.067 120.570 0.093 0.000 2.545 215 I HA 0.404 4.574 4.170 0.000 0.000 0.292 215 I C 0.609 176.789 176.117 0.106 0.000 1.040 215 I CA -0.844 60.528 61.300 0.120 0.000 1.068 215 I CB 2.332 40.464 38.000 0.220 0.000 1.251 215 I HN 0.148 nan 8.210 nan 0.000 0.424 216 R N 4.982 125.555 120.500 0.122 0.000 2.513 216 R HA 0.638 4.978 4.340 0.000 0.000 0.301 216 R C -1.400 175.033 176.300 0.221 0.000 0.968 216 R CA -0.827 55.369 56.100 0.160 0.000 0.872 216 R CB 2.576 32.977 30.300 0.168 0.000 1.177 216 R HN 0.291 nan 8.270 nan 0.000 0.444 217 V N 5.130 125.147 119.914 0.172 0.000 2.394 217 V HA 0.548 4.668 4.120 0.000 0.000 0.282 217 V C -0.350 175.854 176.094 0.183 0.000 1.031 217 V CA -0.509 61.858 62.300 0.112 0.000 0.881 217 V CB 0.599 32.449 31.823 0.045 0.000 0.982 217 V HN 0.681 nan 8.190 nan 0.000 0.451 218 F N 2.156 122.132 119.950 0.045 0.000 2.715 218 F HA 0.635 5.162 4.527 0.000 0.000 0.318 218 F C -0.735 175.097 175.800 0.053 0.000 1.141 218 F CA -1.246 56.782 58.000 0.047 0.000 0.950 218 F CB 1.754 40.781 39.000 0.045 0.000 1.374 218 F HN 0.288 nan 8.300 nan 0.000 0.477 219 N N 1.693 120.475 118.700 0.137 0.000 2.422 219 N HA 0.203 4.943 4.740 0.000 0.000 0.266 219 N C 0.044 175.631 175.510 0.130 0.000 1.007 219 N CA -0.288 52.780 53.050 0.029 0.000 0.941 219 N CB 1.713 40.263 38.487 0.104 0.000 1.115 219 N HN 0.954 nan 8.380 nan 0.000 0.492 220 M N 3.281 122.855 119.600 -0.043 0.000 2.514 220 M HA 0.176 4.656 4.480 0.000 0.000 0.258 220 M C 0.425 176.781 176.300 0.093 0.000 1.119 220 M CA 1.005 56.369 55.300 0.106 0.000 1.111 220 M CB 0.067 32.670 32.600 0.005 0.000 1.390 220 M HN 0.367 nan 8.290 nan 0.000 0.475 221 N N 0.325 119.056 118.700 0.051 0.000 2.398 221 N HA 0.029 4.769 4.740 0.000 0.000 0.188 221 N C -0.163 175.381 175.510 0.057 0.000 1.122 221 N CA 0.335 53.409 53.050 0.041 0.000 0.866 221 N CB 0.009 38.506 38.487 0.017 0.000 0.970 221 N HN 0.333 nan 8.380 nan 0.000 0.462 222 K N 1.956 122.408 120.400 0.088 0.000 2.231 222 K HA 0.249 4.569 4.320 0.000 0.000 0.255 222 K C -2.561 174.091 176.600 0.086 0.000 1.108 222 K CA -1.909 54.429 56.287 0.086 0.000 0.997 222 K CB 0.743 33.307 32.500 0.107 0.000 1.549 222 K HN -0.125 nan 8.250 nan 0.000 0.419 223 P HA -0.158 nan 4.420 nan 0.000 0.257 223 P C 0.613 177.941 177.300 0.047 0.000 1.153 223 P CA 1.269 64.400 63.100 0.052 0.000 0.762 223 P CB 0.509 32.231 31.700 0.037 0.000 0.743 224 G N 3.035 111.860 108.800 0.041 0.000 2.258 224 G HA2 -0.348 3.612 3.960 0.000 0.000 0.233 224 G HA3 -0.348 3.612 3.960 0.000 0.000 0.233 224 G C 1.281 176.188 174.900 0.012 0.000 1.006 224 G CA 0.577 45.690 45.100 0.023 0.000 0.620 224 G HN 0.668 nan 8.290 nan 0.000 0.511 225 A N 0.284 123.129 122.820 0.042 0.000 1.892 225 A HA 0.124 4.444 4.320 0.000 0.000 0.218 225 A C 2.426 179.937 177.584 -0.121 0.000 1.188 225 A CA 2.588 54.647 52.037 0.036 0.000 0.631 225 A CB -0.431 18.680 19.000 0.185 0.000 0.822 225 A HN 1.416 nan 8.150 nan 0.000 0.447 226 L N -0.127 121.012 121.223 -0.140 0.000 1.990 226 L HA -0.215 4.126 4.340 0.000 0.000 0.213 226 L C 2.492 179.221 176.870 -0.236 0.000 1.072 226 L CA 2.704 57.335 54.840 -0.349 0.000 0.755 226 L CB -0.743 41.248 42.059 -0.114 0.000 0.889 226 L HN 0.499 nan 8.230 nan 0.000 0.432 227 R N -0.793 119.644 120.500 -0.105 0.000 2.091 227 R HA -0.168 4.172 4.340 0.000 0.000 0.238 227 R C 2.407 178.669 176.300 -0.063 0.000 1.136 227 R CA 1.725 57.787 56.100 -0.062 0.000 0.959 227 R CB -0.166 30.117 30.300 -0.028 0.000 0.856 227 R HN 0.422 nan 8.270 nan 0.000 0.437 228 R N -0.262 120.199 120.500 -0.064 0.000 2.091 228 R HA -0.106 4.234 4.340 0.000 0.000 0.238 228 R C 2.314 178.578 176.300 -0.060 0.000 1.136 228 R CA 1.604 57.675 56.100 -0.048 0.000 0.959 228 R CB -0.486 29.797 30.300 -0.028 0.000 0.856 228 R HN 0.119 nan 8.270 nan 0.000 0.437 229 V N 0.979 120.828 119.914 -0.108 0.000 2.295 229 V HA -0.201 3.919 4.120 0.000 0.000 0.246 229 V C 2.336 178.441 176.094 0.018 0.000 1.049 229 V CA 1.749 63.999 62.300 -0.084 0.000 1.024 229 V CB -0.284 31.375 31.823 -0.274 0.000 0.648 229 V HN 0.137 nan 8.190 nan 0.000 0.447 230 V N -1.137 118.783 119.914 0.010 0.000 2.809 230 V HA -0.097 4.023 4.120 0.000 0.000 0.256 230 V C 1.918 178.002 176.094 -0.017 0.000 1.080 230 V CA 1.045 63.418 62.300 0.122 0.000 1.102 230 V CB -0.566 31.314 31.823 0.095 0.000 0.705 230 V HN 0.427 nan 8.190 nan 0.000 0.475 231 M N 0.394 119.967 119.600 -0.046 0.000 2.530 231 M HA 0.331 4.811 4.480 0.000 0.000 0.231 231 M C 1.451 177.697 176.300 -0.089 0.000 1.180 231 M CA 0.396 55.657 55.300 -0.064 0.000 0.985 231 M CB -0.742 31.832 32.600 -0.042 0.000 1.623 231 M HN 0.503 nan 8.290 nan 0.000 0.475 232 G N 2.123 110.852 108.800 -0.119 0.000 2.350 232 G HA2 -0.239 3.721 3.960 0.000 0.000 0.298 232 G HA3 -0.239 3.721 3.960 0.000 0.000 0.298 232 G C -0.072 174.789 174.900 -0.066 0.000 1.037 232 G CA 0.338 45.365 45.100 -0.122 0.000 1.074 232 G HN 0.531 nan 8.290 nan 0.000 0.511 233 E N -0.865 119.310 120.200 -0.042 0.000 2.469 233 E HA 0.443 4.793 4.350 0.000 0.000 0.246 233 E C 0.308 176.902 176.600 -0.010 0.000 0.969 233 E CA -1.122 55.263 56.400 -0.025 0.000 0.881 233 E CB 1.132 30.820 29.700 -0.021 0.000 1.320 233 E HN 0.134 nan 8.360 nan 0.000 0.421 234 K N 1.868 122.266 120.400 -0.003 0.000 2.127 234 K HA 0.046 4.366 4.320 0.000 0.000 0.261 234 K C -0.961 175.650 176.600 0.019 0.000 1.129 234 K CA 0.379 56.670 56.287 0.006 0.000 0.993 234 K CB 0.052 32.554 32.500 0.004 0.000 1.410 234 K HN 0.244 nan 8.250 nan 0.000 0.380 235 E N 2.129 122.347 120.200 0.030 0.000 2.275 235 E HA 0.271 4.621 4.350 0.000 0.000 0.270 235 E C 0.110 176.765 176.600 0.091 0.000 0.882 235 E CA -0.156 56.279 56.400 0.058 0.000 0.758 235 E CB 1.877 31.604 29.700 0.045 0.000 1.195 235 E HN 0.778 nan 8.360 nan 0.000 0.419 236 G N 2.770 111.632 108.800 0.103 0.000 2.633 236 G HA2 -0.269 3.692 3.960 0.000 0.000 0.263 236 G HA3 -0.269 3.692 3.960 0.000 0.000 0.263 236 G C -0.269 174.668 174.900 0.061 0.000 1.310 236 G CA 0.118 45.282 45.100 0.107 0.000 0.914 236 G HN 0.477 nan 8.290 nan 0.000 0.569 237 T N 0.389 114.984 114.554 0.068 0.000 2.888 237 T HA 0.558 4.908 4.350 0.000 0.000 0.284 237 T C -0.222 174.519 174.700 0.068 0.000 1.017 237 T CA -0.143 61.987 62.100 0.050 0.000 1.022 237 T CB 1.786 70.670 68.868 0.027 0.000 1.013 237 T HN 1.048 nan 8.240 nan 0.000 0.465 238 L N 3.528 124.780 121.223 0.048 0.000 2.317 238 L HA 0.706 5.046 4.340 0.000 0.000 0.281 238 L C -1.312 175.554 176.870 -0.006 0.000 1.024 238 L CA -0.552 54.314 54.840 0.043 0.000 0.810 238 L CB 0.650 42.735 42.059 0.044 0.000 1.240 238 L HN 0.627 nan 8.230 nan 0.000 0.427 239 I N 5.138 125.692 120.570 -0.026 0.000 2.439 239 I HA 0.567 4.737 4.170 0.000 0.000 0.285 239 I C -0.383 175.547 176.117 -0.312 0.000 1.021 239 I CA -0.215 60.998 61.300 -0.146 0.000 1.091 239 I CB 1.755 39.743 38.000 -0.020 0.000 1.242 239 I HN 0.823 nan 8.210 nan 0.000 0.439 240 T N 1.455 115.743 114.554 -0.444 0.000 2.671 240 T HA 0.745 5.095 4.350 0.000 0.000 0.300 240 T C -0.873 173.580 174.700 -0.411 0.000 1.238 240 T CA -0.690 61.163 62.100 -0.411 0.000 1.020 240 T CB 3.151 71.950 68.868 -0.115 0.000 1.503 240 T HN 0.674 nan 8.240 nan 0.000 0.497 241 E N 0.000 120.126 120.200 -0.123 0.000 2.725 241 E HA 0.000 4.350 4.350 0.000 0.000 0.291 241 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 241 E CB 0.000 29.748 29.700 0.080 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440