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 2x0r_1_A DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIP RQXPGQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVSVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV SLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.714 174.700 0.024 0.000 1.109 22 T CA 0.000 62.119 62.100 0.032 0.000 1.349 22 T CB 0.000 68.895 68.868 0.045 0.000 0.612 23 K N 2.597 123.012 120.400 0.025 0.000 2.397 23 K HA 0.740 5.061 4.320 0.001 0.000 0.253 23 K C -1.705 174.910 176.600 0.024 0.000 0.932 23 K CA -0.893 55.403 56.287 0.016 0.000 0.795 23 K CB 2.312 34.814 32.500 0.004 0.000 1.159 23 K HN 0.587 nan 8.250 nan 0.000 0.424 24 V N 2.979 122.908 119.914 0.024 0.000 2.482 24 V HA 0.295 4.416 4.120 0.001 0.000 0.295 24 V C -0.784 175.334 176.094 0.041 0.000 1.026 24 V CA -0.686 61.635 62.300 0.035 0.000 0.856 24 V CB 1.878 33.724 31.823 0.038 0.000 1.001 24 V HN 0.844 nan 8.190 nan 0.000 0.424 25 S N 3.655 119.375 115.700 0.032 0.000 2.608 25 S HA 0.767 5.238 4.470 0.001 0.000 0.291 25 S C -0.482 174.142 174.600 0.040 0.000 1.146 25 S CA -0.699 57.520 58.200 0.033 0.000 1.043 25 S CB 2.142 65.335 63.200 -0.012 0.000 1.037 25 S HN 0.434 nan 8.310 nan 0.000 0.520 26 V N 2.774 122.717 119.914 0.049 0.000 2.409 26 V HA 0.348 4.469 4.120 0.001 0.000 0.290 26 V C -0.658 175.399 176.094 -0.061 0.000 1.017 26 V CA -0.646 61.647 62.300 -0.013 0.000 0.841 26 V CB 1.551 33.336 31.823 -0.062 0.000 1.003 26 V HN 0.728 nan 8.190 nan 0.000 0.426 27 V N 3.306 123.190 119.914 -0.049 0.000 2.439 27 V HA 0.859 4.980 4.120 0.001 0.000 0.282 27 V C 0.739 176.801 176.094 -0.053 0.000 1.039 27 V CA 0.103 62.370 62.300 -0.055 0.000 0.913 27 V CB 1.012 32.840 31.823 0.008 0.000 0.983 27 V HN 1.270 nan 8.190 nan 0.000 0.460 28 G N 4.053 112.813 108.800 -0.067 0.000 3.129 28 G HA2 0.255 4.216 3.960 0.001 0.000 0.385 28 G HA3 0.255 4.216 3.960 0.001 0.000 0.385 28 G C 0.737 175.558 174.900 -0.131 0.000 1.046 28 G CA -0.168 44.890 45.100 -0.069 0.000 0.933 28 G HN 2.221 nan 8.290 nan 0.000 0.424 29 A N -0.082 122.639 122.820 -0.165 0.000 4.671 29 A HA -0.031 4.290 4.320 0.001 0.000 0.248 29 A C 2.584 180.110 177.584 -0.096 0.000 0.610 29 A CA 3.224 55.199 52.037 -0.104 0.000 1.060 29 A CB -1.202 17.765 19.000 -0.053 0.000 1.015 29 A HN 2.724 nan 8.150 nan 0.000 0.567 30 G N -3.472 105.266 108.800 -0.104 0.000 2.547 30 G HA2 0.441 4.402 3.960 0.001 0.000 0.291 30 G HA3 0.441 4.402 3.960 0.001 0.000 0.291 30 G C 0.832 175.672 174.900 -0.099 0.000 1.211 30 G CA 0.688 45.737 45.100 -0.085 0.000 0.950 30 G HN 0.418 nan 8.290 nan 0.000 0.504 31 T N -0.112 114.390 114.554 -0.086 0.000 2.684 31 T HA -0.159 4.191 4.350 0.001 0.000 0.267 31 T C 2.547 177.189 174.700 -0.097 0.000 1.036 31 T CA 1.565 63.606 62.100 -0.097 0.000 1.148 31 T CB -0.209 68.596 68.868 -0.105 0.000 0.863 31 T HN 0.138 nan 8.240 nan 0.000 0.436 32 V N 1.136 120.997 119.914 -0.089 0.000 2.283 32 V HA -0.006 4.115 4.120 0.001 0.000 0.243 32 V C 2.908 178.939 176.094 -0.105 0.000 1.039 32 V CA 1.795 64.044 62.300 -0.086 0.000 1.016 32 V CB -1.455 30.317 31.823 -0.084 0.000 0.650 32 V HN 0.587 nan 8.190 nan 0.000 0.449 33 G N 0.046 108.770 108.800 -0.128 0.000 2.556 33 G HA2 -0.349 3.612 3.960 0.001 0.000 0.220 33 G HA3 -0.349 3.612 3.960 0.001 0.000 0.220 33 G C 1.718 176.460 174.900 -0.263 0.000 1.156 33 G CA 1.609 46.600 45.100 -0.183 0.000 0.766 33 G HN 0.636 nan 8.290 nan 0.000 0.583 34 A N 0.856 123.532 122.820 -0.240 0.000 1.854 34 A HA 0.415 4.736 4.320 0.001 0.000 0.214 34 A C 2.854 180.404 177.584 -0.056 0.000 1.192 34 A CA 2.186 54.063 52.037 -0.267 0.000 0.611 34 A CB -0.866 18.033 19.000 -0.168 0.000 0.832 34 A HN 0.942 nan 8.150 nan 0.000 0.442 35 A N -0.123 122.719 122.820 0.037 0.000 1.933 35 A HA 0.163 4.484 4.320 0.001 0.000 0.218 35 A C 2.445 180.138 177.584 0.181 0.000 1.175 35 A CA 2.072 54.232 52.037 0.206 0.000 0.628 35 A CB -0.884 18.292 19.000 0.293 0.000 0.814 35 A HN 0.998 nan 8.150 nan 0.000 0.444 36 A N -0.560 122.286 122.820 0.043 0.000 1.898 36 A HA 0.187 4.508 4.320 0.001 0.000 0.216 36 A C 2.378 179.976 177.584 0.023 0.000 1.181 36 A CA 1.701 53.737 52.037 -0.002 0.000 0.620 36 A CB -1.279 17.665 19.000 -0.093 0.000 0.819 36 A HN 0.722 nan 8.150 nan 0.000 0.442 37 G N -1.852 106.948 108.800 0.001 0.000 2.443 37 G HA2 -0.221 3.739 3.960 0.001 0.000 0.219 37 G HA3 -0.221 3.739 3.960 0.001 0.000 0.219 37 G C 1.475 176.569 174.900 0.325 0.000 1.131 37 G CA 1.259 46.438 45.100 0.130 0.000 0.775 37 G HN 0.651 nan 8.290 nan 0.000 0.547 38 Y N 1.110 121.510 120.300 0.167 0.000 2.365 38 Y HA 0.139 4.690 4.550 0.001 0.000 0.293 38 Y C 2.277 178.225 175.900 0.080 0.000 1.119 38 Y CA 1.269 59.463 58.100 0.156 0.000 1.203 38 Y CB -0.220 38.315 38.460 0.125 0.000 1.026 38 Y HN 0.210 nan 8.280 nan 0.000 0.549 39 N N 0.015 118.621 118.700 -0.157 0.000 2.396 39 N HA -0.036 4.705 4.740 0.001 0.000 0.180 39 N C 1.469 176.859 175.510 -0.200 0.000 1.028 39 N CA 1.389 54.284 53.050 -0.259 0.000 0.893 39 N CB -0.047 38.414 38.487 -0.043 0.000 0.967 39 N HN 0.426 nan 8.380 nan 0.000 0.440 40 I N -0.662 119.842 120.570 -0.110 0.000 2.731 40 I HA 0.040 4.211 4.170 0.001 0.000 0.260 40 I C 2.181 178.251 176.117 -0.078 0.000 1.138 40 I CA 0.220 61.479 61.300 -0.069 0.000 1.461 40 I CB -0.215 37.778 38.000 -0.011 0.000 1.128 40 I HN 0.080 nan 8.210 nan 0.000 0.438 41 A N 1.660 124.436 122.820 -0.073 0.000 1.845 41 A HA -0.185 4.136 4.320 0.001 0.000 0.215 41 A C 2.365 179.876 177.584 -0.121 0.000 1.195 41 A CA 1.229 53.226 52.037 -0.067 0.000 0.616 41 A CB -1.007 17.975 19.000 -0.029 0.000 0.832 41 A HN 0.396 nan 8.150 nan 0.000 0.443 42 L N -1.012 120.057 121.223 -0.257 0.000 2.103 42 L HA -0.248 4.093 4.340 0.001 0.000 0.215 42 L C 2.362 179.141 176.870 -0.152 0.000 1.080 42 L CA 1.886 56.564 54.840 -0.269 0.000 0.764 42 L CB -0.441 41.292 42.059 -0.543 0.000 0.890 42 L HN 0.310 nan 8.230 nan 0.000 0.435 43 R N 0.061 120.478 120.500 -0.139 0.000 2.235 43 R HA -0.102 4.239 4.340 0.001 0.000 0.213 43 R C 0.299 176.567 176.300 -0.053 0.000 1.059 43 R CA 0.712 56.757 56.100 -0.093 0.000 0.997 43 R CB -0.985 29.255 30.300 -0.100 0.000 0.884 43 R HN 0.411 nan 8.270 nan 0.000 0.462 44 D N -0.057 120.316 120.400 -0.044 0.000 2.723 44 D HA -0.171 4.470 4.640 0.001 0.000 0.236 44 D C 0.615 176.926 176.300 0.018 0.000 1.138 44 D CA 0.821 54.816 54.000 -0.008 0.000 0.676 44 D CB -1.097 39.707 40.800 0.006 0.000 1.069 44 D HN 0.547 nan 8.370 nan 0.000 0.430 45 I N -3.904 116.660 120.570 -0.010 0.000 4.057 45 I HA 0.538 4.709 4.170 0.001 0.000 0.334 45 I C 0.825 176.964 176.117 0.036 0.000 1.308 45 I CA -0.066 61.234 61.300 -0.001 0.000 1.125 45 I CB 0.406 38.295 38.000 -0.185 0.000 1.034 45 I HN 0.181 nan 8.210 nan 0.000 0.401 46 A N 0.887 123.718 122.820 0.019 0.000 2.454 46 A HA 0.497 4.818 4.320 0.001 0.000 0.302 46 A C -0.257 177.337 177.584 0.017 0.000 1.079 46 A CA -0.480 51.573 52.037 0.026 0.000 0.731 46 A CB 1.402 20.413 19.000 0.019 0.000 1.299 46 A HN 0.054 nan 8.150 nan 0.000 0.413 47 D N 0.419 120.829 120.400 0.017 0.000 2.137 47 D HA 0.031 4.671 4.640 0.001 0.000 0.202 47 D C 0.041 176.337 176.300 -0.007 0.000 0.970 47 D CA 1.454 55.459 54.000 0.007 0.000 0.837 47 D CB 0.374 41.179 40.800 0.009 0.000 0.981 47 D HN 0.711 nan 8.370 nan 0.000 0.475 48 E N -0.188 120.007 120.200 -0.008 0.000 2.238 48 E HA 0.511 4.862 4.350 0.001 0.000 0.267 48 E C -1.124 175.466 176.600 -0.017 0.000 0.887 48 E CA -0.615 55.772 56.400 -0.022 0.000 0.769 48 E CB 3.328 33.014 29.700 -0.024 0.000 1.187 48 E HN -0.272 nan 8.360 nan 0.000 0.416 49 V N 2.859 122.751 119.914 -0.038 0.000 2.487 49 V HA 0.314 4.435 4.120 0.001 0.000 0.298 49 V C -0.581 175.487 176.094 -0.043 0.000 1.028 49 V CA -0.810 61.484 62.300 -0.009 0.000 0.860 49 V CB 1.837 33.673 31.823 0.022 0.000 0.991 49 V HN 0.425 nan 8.190 nan 0.000 0.427 50 V N 5.211 125.140 119.914 0.025 0.000 2.398 50 V HA 0.481 4.602 4.120 0.001 0.000 0.286 50 V C -0.413 175.813 176.094 0.221 0.000 1.026 50 V CA -0.591 61.725 62.300 0.027 0.000 0.868 50 V CB 1.383 33.197 31.823 -0.014 0.000 0.982 50 V HN 0.573 nan 8.190 nan 0.000 0.443 51 F N 4.216 124.130 119.950 -0.060 0.000 2.410 51 F HA 0.660 5.187 4.527 0.001 0.000 0.348 51 F C 0.285 176.026 175.800 -0.098 0.000 1.106 51 F CA -0.784 57.177 58.000 -0.064 0.000 1.163 51 F CB 1.582 40.554 39.000 -0.047 0.000 1.129 51 F HN 0.300 nan 8.300 nan 0.000 0.516 52 V N 3.501 123.436 119.914 0.035 0.000 2.888 52 V HA 0.658 4.779 4.120 0.001 0.000 0.309 52 V C -1.334 174.690 176.094 -0.117 0.000 1.114 52 V CA -0.165 62.075 62.300 -0.100 0.000 0.940 52 V CB 2.208 33.873 31.823 -0.264 0.000 1.021 52 V HN 0.855 nan 8.190 nan 0.000 0.426 53 D N 2.283 122.619 120.400 -0.107 0.000 3.507 53 D HA 0.211 4.852 4.640 0.001 0.000 0.122 53 D C 0.773 177.054 176.300 -0.032 0.000 1.556 53 D CA 0.784 54.747 54.000 -0.063 0.000 1.328 53 D CB 0.459 41.232 40.800 -0.046 0.000 2.250 53 D HN 0.811 nan 8.370 nan 0.000 0.349 54 D N -0.242 120.167 120.400 0.015 0.000 3.488 54 D HA -0.262 4.379 4.640 0.001 0.000 0.196 54 D C -0.096 176.207 176.300 0.006 0.000 1.767 54 D CA 2.429 56.435 54.000 0.010 0.000 1.835 54 D CB -0.561 40.244 40.800 0.009 0.000 1.231 54 D HN 0.427 nan 8.370 nan 0.000 0.605 55 K N 0.102 120.504 120.400 0.004 0.000 3.045 55 K HA 0.356 4.676 4.320 0.001 0.000 0.211 55 K C 0.986 177.588 176.600 0.003 0.000 1.141 55 K CA -0.215 56.073 56.287 0.001 0.000 1.036 55 K CB 0.992 33.489 32.500 -0.005 0.000 0.851 55 K HN 0.182 nan 8.250 nan 0.000 0.462 56 E N 1.801 122.005 120.200 0.006 0.000 2.023 56 E HA -0.240 4.111 4.350 0.001 0.000 0.196 56 E C 0.970 177.578 176.600 0.012 0.000 1.003 56 E CA 1.834 58.239 56.400 0.008 0.000 0.809 56 E CB 0.104 29.809 29.700 0.007 0.000 0.755 56 E HN 0.337 nan 8.360 nan 0.000 0.449 57 D N 0.588 120.993 120.400 0.009 0.000 2.268 57 D HA -0.239 4.402 4.640 0.001 0.000 0.189 57 D C 1.561 177.869 176.300 0.013 0.000 1.010 57 D CA 1.655 55.660 54.000 0.009 0.000 0.862 57 D CB -0.313 40.491 40.800 0.005 0.000 0.943 57 D HN 0.261 nan 8.370 nan 0.000 0.451 58 D N -0.824 119.583 120.400 0.011 0.000 2.088 58 D HA -0.126 4.515 4.640 0.001 0.000 0.191 58 D C 1.992 178.314 176.300 0.035 0.000 0.992 58 D CA 1.929 55.936 54.000 0.012 0.000 0.831 58 D CB -0.385 40.415 40.800 -0.001 0.000 0.973 58 D HN 0.257 nan 8.370 nan 0.000 0.447 59 T N 1.563 116.143 114.554 0.042 0.000 2.565 59 T HA -0.195 4.156 4.350 0.001 0.000 0.265 59 T C 2.261 177.054 174.700 0.155 0.000 1.082 59 T CA 1.378 63.541 62.100 0.104 0.000 1.173 59 T CB -0.841 68.075 68.868 0.080 0.000 0.864 59 T HN -0.045 nan 8.240 nan 0.000 0.425 60 V N 1.296 121.256 119.914 0.076 0.000 2.277 60 V HA -0.251 3.870 4.120 0.001 0.000 0.253 60 V C 2.765 178.872 176.094 0.022 0.000 1.067 60 V CA 2.299 64.620 62.300 0.035 0.000 1.047 60 V CB -1.282 30.548 31.823 0.011 0.000 0.649 60 V HN 0.723 nan 8.190 nan 0.000 0.447 61 G N -2.289 106.527 108.800 0.026 0.000 2.403 61 G HA2 -0.192 3.769 3.960 0.001 0.000 0.216 61 G HA3 -0.192 3.769 3.960 0.001 0.000 0.216 61 G C 1.449 176.356 174.900 0.011 0.000 1.154 61 G CA 0.357 45.457 45.100 -0.001 0.000 0.784 61 G HN 0.429 nan 8.290 nan 0.000 0.538 62 Q N 0.796 120.652 119.800 0.092 0.000 2.014 62 Q HA -0.140 4.201 4.340 0.001 0.000 0.207 62 Q C 3.063 179.216 176.000 0.255 0.000 0.993 62 Q CA 1.712 57.631 55.803 0.194 0.000 0.850 62 Q CB -0.977 27.915 28.738 0.257 0.000 0.916 62 Q HN 0.390 nan 8.270 nan 0.000 0.417 63 A N 1.066 124.007 122.820 0.203 0.000 1.927 63 A HA -0.242 4.079 4.320 0.001 0.000 0.220 63 A C 2.324 179.785 177.584 -0.205 0.000 1.185 63 A CA 2.530 54.385 52.037 -0.304 0.000 0.639 63 A CB -0.875 17.869 19.000 -0.427 0.000 0.820 63 A HN 0.439 nan 8.150 nan 0.000 0.451 64 A N -0.299 122.423 122.820 -0.164 0.000 1.859 64 A HA -0.263 4.058 4.320 0.001 0.000 0.217 64 A C 1.928 179.180 177.584 -0.553 0.000 1.198 64 A CA 2.305 54.161 52.037 -0.301 0.000 0.629 64 A CB -0.872 17.969 19.000 -0.265 0.000 0.830 64 A HN 0.485 nan 8.150 nan 0.000 0.446 65 D N -1.174 118.999 120.400 -0.377 0.000 2.149 65 D HA -0.093 4.547 4.640 0.001 0.000 0.198 65 D C 2.050 178.295 176.300 -0.092 0.000 0.990 65 D CA 1.756 55.581 54.000 -0.291 0.000 0.839 65 D CB -0.269 40.451 40.800 -0.134 0.000 0.948 65 D HN 0.415 nan 8.370 nan 0.000 0.460 66 T N 0.432 114.998 114.554 0.020 0.000 2.684 66 T HA -0.139 4.212 4.350 0.001 0.000 0.267 66 T C 1.651 176.441 174.700 0.150 0.000 1.036 66 T CA 1.185 63.408 62.100 0.206 0.000 1.148 66 T CB -0.268 68.732 68.868 0.220 0.000 0.863 66 T HN 0.201 nan 8.240 nan 0.000 0.436 67 N N 1.081 119.801 118.700 0.033 0.000 2.043 67 N HA -0.110 4.631 4.740 0.001 0.000 0.193 67 N C 1.732 177.366 175.510 0.207 0.000 1.037 67 N CA 1.385 54.491 53.050 0.092 0.000 0.851 67 N CB -0.699 37.834 38.487 0.076 0.000 1.027 67 N HN 0.645 nan 8.380 nan 0.000 0.422 68 H N -0.341 118.751 119.070 0.037 0.000 2.390 68 H HA -0.069 4.488 4.556 0.001 0.000 0.298 68 H C 2.045 177.393 175.328 0.033 0.000 1.106 68 H CA 0.814 56.877 56.048 0.024 0.000 1.297 68 H CB -0.117 29.646 29.762 0.001 0.000 1.375 68 H HN 0.325 nan 8.280 nan 0.000 0.509 69 G N 1.194 110.118 108.800 0.207 0.000 2.448 69 G HA2 -0.121 3.840 3.960 0.001 0.000 0.218 69 G HA3 -0.121 3.840 3.960 0.001 0.000 0.218 69 G C 1.576 176.624 174.900 0.247 0.000 1.135 69 G CA 0.812 46.041 45.100 0.215 0.000 0.784 69 G HN 0.554 nan 8.290 nan 0.000 0.543 70 I N -2.482 118.213 120.570 0.209 0.000 4.018 70 I HA 0.570 4.741 4.170 0.001 0.000 0.337 70 I C 2.203 178.394 176.117 0.122 0.000 1.327 70 I CA 0.374 61.749 61.300 0.126 0.000 1.100 70 I CB 0.617 38.651 38.000 0.057 0.000 1.025 70 I HN 0.004 nan 8.210 nan 0.000 0.396 71 A N 1.013 123.928 122.820 0.158 0.000 2.015 71 A HA -0.115 4.206 4.320 0.001 0.000 0.219 71 A C 1.740 179.494 177.584 0.284 0.000 1.163 71 A CA 1.313 53.464 52.037 0.190 0.000 0.646 71 A CB -0.821 18.296 19.000 0.195 0.000 0.806 71 A HN 0.564 nan 8.150 nan 0.000 0.448 72 Y N 0.179 120.493 120.300 0.023 0.000 2.490 72 Y HA 0.103 4.654 4.550 0.001 0.000 0.281 72 Y C 0.871 176.776 175.900 0.007 0.000 1.174 72 Y CA 0.010 58.117 58.100 0.012 0.000 1.295 72 Y CB 0.267 38.735 38.460 0.013 0.000 1.062 72 Y HN 0.421 nan 8.280 nan 0.000 0.522 73 D N -2.322 118.166 120.400 0.146 0.000 2.486 73 D HA 0.121 4.762 4.640 0.001 0.000 0.243 73 D C 0.069 176.391 176.300 0.036 0.000 1.146 73 D CA 0.370 54.414 54.000 0.074 0.000 0.821 73 D CB 0.829 41.663 40.800 0.058 0.000 1.201 73 D HN 0.083 nan 8.370 nan 0.000 0.525 74 S N 0.034 115.757 115.700 0.038 0.000 2.543 74 S HA 0.223 4.694 4.470 0.001 0.000 0.274 74 S C -1.110 173.501 174.600 0.017 0.000 1.149 74 S CA -0.692 57.518 58.200 0.017 0.000 0.866 74 S CB 1.198 64.397 63.200 -0.002 0.000 1.111 74 S HN -0.084 nan 8.310 nan 0.000 0.457 75 N N 2.032 120.738 118.700 0.009 0.000 2.279 75 N HA 0.110 4.850 4.740 0.001 0.000 0.226 75 N C -0.408 175.103 175.510 0.000 0.000 1.126 75 N CA -0.057 52.996 53.050 0.006 0.000 0.846 75 N CB 0.661 39.150 38.487 0.003 0.000 1.050 75 N HN 0.527 nan 8.380 nan 0.000 0.502 76 T N 1.106 115.658 114.554 -0.003 0.000 2.901 76 T HA 0.155 4.506 4.350 0.001 0.000 0.301 76 T C 0.653 175.338 174.700 -0.025 0.000 1.012 76 T CA 0.138 62.230 62.100 -0.014 0.000 1.135 76 T CB 1.282 70.139 68.868 -0.020 0.000 0.936 76 T HN 0.038 nan 8.240 nan 0.000 0.539 77 R N 2.551 123.029 120.500 -0.037 0.000 2.335 77 R HA 0.424 4.765 4.340 0.001 0.000 0.302 77 R C -0.382 175.857 176.300 -0.101 0.000 1.147 77 R CA -0.411 55.656 56.100 -0.055 0.000 1.111 77 R CB 0.728 31.004 30.300 -0.040 0.000 1.122 77 R HN 0.520 nan 8.270 nan 0.000 0.557 78 V N 3.332 123.151 119.914 -0.159 0.000 2.686 78 V HA 0.676 4.797 4.120 0.001 0.000 0.295 78 V C -0.526 175.358 176.094 -0.349 0.000 1.057 78 V CA -0.277 61.834 62.300 -0.314 0.000 1.012 78 V CB 1.199 32.728 31.823 -0.489 0.000 1.006 78 V HN 0.845 nan 8.190 nan 0.000 0.477 79 R N 3.328 123.584 120.500 -0.405 0.000 2.664 79 R HA 0.455 4.796 4.340 0.001 0.000 0.266 79 R C -1.297 174.884 176.300 -0.198 0.000 1.046 79 R CA -0.830 55.111 56.100 -0.266 0.000 0.885 79 R CB 1.218 31.431 30.300 -0.145 0.000 1.254 79 R HN 0.675 nan 8.270 nan 0.000 0.465 80 Q N 1.422 121.163 119.800 -0.098 0.000 2.293 80 Q HA 0.577 4.918 4.340 0.001 0.000 0.251 80 Q C -0.809 175.175 176.000 -0.026 0.000 0.930 80 Q CA 0.418 56.221 55.803 0.000 0.000 0.893 80 Q CB 1.635 30.388 28.738 0.025 0.000 1.215 80 Q HN 0.864 nan 8.270 nan 0.000 0.425 85 Y N 0.399 120.709 120.300 0.016 0.000 2.228 85 Y HA -0.220 4.331 4.550 0.001 0.000 0.285 85 Y C 2.810 178.607 175.900 -0.172 0.000 1.178 85 Y CA 2.315 60.440 58.100 0.041 0.000 1.202 85 Y CB -0.210 38.354 38.460 0.174 0.000 0.974 85 Y HN 0.744 nan 8.280 nan 0.000 0.527 86 E N -0.017 120.135 120.200 -0.080 0.000 2.097 86 E HA -0.215 4.136 4.350 0.001 0.000 0.196 86 E C 0.721 177.084 176.600 -0.395 0.000 1.000 86 E CA 1.532 57.661 56.400 -0.452 0.000 0.804 86 E CB -0.358 29.277 29.700 -0.109 0.000 0.740 86 E HN 0.579 nan 8.360 nan 0.000 0.454 87 D N 0.815 121.096 120.400 -0.197 0.000 2.400 87 D HA -0.018 4.623 4.640 0.001 0.000 0.243 87 D C 0.871 177.095 176.300 -0.126 0.000 1.184 87 D CA 0.814 54.730 54.000 -0.141 0.000 0.853 87 D CB 0.313 41.057 40.800 -0.094 0.000 0.944 87 D HN 0.308 nan 8.370 nan 0.000 0.501 88 T N -3.428 111.035 114.554 -0.152 0.000 3.043 88 T HA 0.356 4.707 4.350 0.001 0.000 0.272 88 T C 0.792 175.448 174.700 -0.074 0.000 0.990 88 T CA -0.445 61.602 62.100 -0.088 0.000 0.897 88 T CB 0.519 69.362 68.868 -0.041 0.000 1.111 88 T HN 0.057 nan 8.240 nan 0.000 0.529 89 A N 0.958 123.718 122.820 -0.100 0.000 2.531 89 A HA 0.535 4.856 4.320 0.001 0.000 0.236 89 A C 1.540 179.117 177.584 -0.011 0.000 1.062 89 A CA 0.348 52.369 52.037 -0.027 0.000 0.760 89 A CB -1.137 17.843 19.000 -0.033 0.000 0.995 89 A HN 1.656 nan 8.150 nan 0.000 0.501 90 G N 2.431 111.242 108.800 0.018 0.000 2.372 90 G HA2 -0.118 3.842 3.960 0.001 0.000 0.297 90 G HA3 -0.118 3.842 3.960 0.001 0.000 0.297 90 G C 0.258 175.167 174.900 0.016 0.000 1.005 90 G CA 0.439 45.555 45.100 0.028 0.000 1.173 90 G HN 1.101 nan 8.290 nan 0.000 0.511 91 S N -0.432 115.266 115.700 -0.003 0.000 2.586 91 S HA 0.405 4.876 4.470 0.001 0.000 0.274 91 S C 1.005 175.645 174.600 0.067 0.000 1.281 91 S CA -0.537 57.667 58.200 0.006 0.000 1.035 91 S CB 1.515 64.689 63.200 -0.043 0.000 0.962 91 S HN 0.390 nan 8.310 nan 0.000 0.512 92 D N 0.550 120.995 120.400 0.076 0.000 2.277 92 D HA 0.104 4.745 4.640 0.001 0.000 0.209 92 D C -0.131 176.248 176.300 0.132 0.000 0.970 92 D CA 0.995 55.056 54.000 0.103 0.000 0.874 92 D CB 0.505 41.349 40.800 0.074 0.000 0.982 92 D HN 0.197 nan 8.370 nan 0.000 0.504 93 V N 1.617 121.597 119.914 0.110 0.000 2.733 93 V HA 0.248 4.369 4.120 0.001 0.000 0.306 93 V C -0.360 175.797 176.094 0.106 0.000 1.084 93 V CA -0.771 61.604 62.300 0.124 0.000 0.905 93 V CB 2.806 34.678 31.823 0.082 0.000 1.010 93 V HN -0.242 nan 8.190 nan 0.000 0.424 94 V N 4.971 124.976 119.914 0.151 0.000 2.459 94 V HA 0.516 4.637 4.120 0.001 0.000 0.295 94 V C -0.186 175.965 176.094 0.095 0.000 1.029 94 V CA -0.720 61.641 62.300 0.101 0.000 0.874 94 V CB 2.033 33.914 31.823 0.097 0.000 0.985 94 V HN 0.584 nan 8.190 nan 0.000 0.438 95 V N 6.297 126.241 119.914 0.050 0.000 2.370 95 V HA 0.458 4.578 4.120 0.001 0.000 0.279 95 V C -0.120 175.987 176.094 0.022 0.000 1.029 95 V CA -0.251 62.064 62.300 0.025 0.000 0.870 95 V CB 1.502 33.315 31.823 -0.017 0.000 0.984 95 V HN 0.671 nan 8.190 nan 0.000 0.451 96 I N 5.131 125.724 120.570 0.039 0.000 2.354 96 I HA 0.308 4.478 4.170 0.001 0.000 0.286 96 I C 0.884 177.015 176.117 0.024 0.000 1.007 96 I CA -0.078 61.249 61.300 0.046 0.000 1.167 96 I CB 1.745 39.796 38.000 0.086 0.000 1.320 96 I HN 0.746 nan 8.210 nan 0.000 0.458 97 T N 1.503 116.056 114.554 -0.002 0.000 3.132 97 T HA 0.423 4.773 4.350 0.001 0.000 0.274 97 T C 0.643 175.344 174.700 0.001 0.000 1.011 97 T CA -0.384 61.707 62.100 -0.014 0.000 0.899 97 T CB 0.321 69.154 68.868 -0.059 0.000 1.089 97 T HN 0.481 nan 8.240 nan 0.000 0.543 98 A N 0.518 123.350 122.820 0.020 0.000 2.466 98 A HA 0.720 5.041 4.320 0.001 0.000 0.238 98 A C 0.867 178.473 177.584 0.036 0.000 1.074 98 A CA 0.355 52.409 52.037 0.029 0.000 0.774 98 A CB -0.397 18.635 19.000 0.053 0.000 1.015 98 A HN 1.223 nan 8.150 nan 0.000 0.498 99 G N -0.501 108.316 108.800 0.030 0.000 2.328 99 G HA2 0.465 4.426 3.960 0.001 0.000 0.295 99 G HA3 0.465 4.426 3.960 0.001 0.000 0.295 99 G C -1.484 173.429 174.900 0.021 0.000 1.413 99 G CA -0.733 44.386 45.100 0.031 0.000 0.817 99 G HN 0.601 nan 8.290 nan 0.000 0.546 100 I N 0.942 121.524 120.570 0.019 0.000 2.530 100 I HA 0.442 4.612 4.170 0.001 0.000 0.297 100 I C -2.066 174.055 176.117 0.007 0.000 1.011 100 I CA -2.287 59.020 61.300 0.011 0.000 1.107 100 I CB 1.337 39.344 38.000 0.011 0.000 1.285 100 I HN 0.214 nan 8.210 nan 0.000 0.436 101 P HA 0.218 nan 4.420 nan 0.000 0.271 101 P C -0.159 177.140 177.300 -0.002 0.000 1.216 101 P CA -0.460 62.638 63.100 -0.002 0.000 0.771 101 P CB 0.492 32.188 31.700 -0.007 0.000 0.864 102 R N 3.345 123.843 120.500 -0.003 0.000 2.446 102 R HA 0.016 4.357 4.340 0.001 0.000 0.314 102 R C 0.441 176.736 176.300 -0.007 0.000 1.003 102 R CA -0.087 56.010 56.100 -0.005 0.000 1.018 102 R CB 0.171 30.467 30.300 -0.007 0.000 0.945 102 R HN 0.455 nan 8.270 nan 0.000 0.419 106 G N 0.534 109.327 108.800 -0.011 0.000 2.141 106 G HA2 -0.214 3.747 3.960 0.001 0.000 0.242 106 G HA3 -0.214 3.747 3.960 0.001 0.000 0.242 106 G C -0.016 174.877 174.900 -0.012 0.000 0.982 106 G CA 0.123 45.217 45.100 -0.011 0.000 0.662 106 G HN 0.734 nan 8.290 nan 0.000 0.527 107 Q N 1.143 120.935 119.800 -0.013 0.000 2.256 107 Q HA 0.566 4.907 4.340 0.001 0.000 0.257 107 Q C 0.786 176.777 176.000 -0.016 0.000 0.936 107 Q CA 0.065 55.860 55.803 -0.014 0.000 0.903 107 Q CB 1.161 29.891 28.738 -0.013 0.000 1.263 107 Q HN 0.467 nan 8.270 nan 0.000 0.440 108 T N -0.561 113.982 114.554 -0.018 0.000 2.882 108 T HA 0.203 4.553 4.350 0.001 0.000 0.287 108 T C 0.933 175.622 174.700 -0.020 0.000 1.014 108 T CA -0.672 61.416 62.100 -0.020 0.000 1.049 108 T CB 1.304 70.159 68.868 -0.022 0.000 1.001 108 T HN 0.716 nan 8.240 nan 0.000 0.525 109 R N 0.292 120.780 120.500 -0.020 0.000 2.152 109 R HA -0.024 4.317 4.340 0.001 0.000 0.232 109 R C 1.830 178.119 176.300 -0.018 0.000 1.117 109 R CA 1.171 57.260 56.100 -0.018 0.000 0.981 109 R CB -0.448 29.840 30.300 -0.021 0.000 0.870 109 R HN 0.830 nan 8.270 nan 0.000 0.451 110 I N -0.268 120.288 120.570 -0.024 0.000 2.876 110 I HA -0.114 4.056 4.170 0.001 0.000 0.264 110 I C 1.654 177.747 176.117 -0.040 0.000 1.204 110 I CA 0.785 62.066 61.300 -0.031 0.000 1.485 110 I CB -0.185 37.794 38.000 -0.034 0.000 1.103 110 I HN 0.133 nan 8.210 nan 0.000 0.446 111 D N 0.992 121.372 120.400 -0.033 0.000 2.201 111 D HA -0.120 4.521 4.640 0.001 0.000 0.209 111 D C 2.044 178.325 176.300 -0.030 0.000 0.961 111 D CA 0.562 54.541 54.000 -0.035 0.000 0.861 111 D CB 0.176 40.959 40.800 -0.029 0.000 0.997 111 D HN 0.025 nan 8.370 nan 0.000 0.486 112 L N 1.354 122.565 121.223 -0.021 0.000 1.978 112 L HA -0.191 4.150 4.340 0.001 0.000 0.218 112 L C 2.258 179.120 176.870 -0.013 0.000 1.075 112 L CA 2.516 57.349 54.840 -0.012 0.000 0.767 112 L CB -1.382 40.674 42.059 -0.006 0.000 0.890 112 L HN 0.115 nan 8.230 nan 0.000 0.434 113 A N -0.833 121.978 122.820 -0.015 0.000 1.971 113 A HA -0.234 4.087 4.320 0.001 0.000 0.222 113 A C 2.336 179.886 177.584 -0.058 0.000 1.182 113 A CA 2.119 54.143 52.037 -0.021 0.000 0.649 113 A CB -1.637 17.349 19.000 -0.022 0.000 0.818 113 A HN 0.621 nan 8.150 nan 0.000 0.458 114 G N -0.636 108.122 108.800 -0.069 0.000 2.404 114 G HA2 -0.175 3.786 3.960 0.001 0.000 0.215 114 G HA3 -0.175 3.786 3.960 0.001 0.000 0.215 114 G C 1.136 176.000 174.900 -0.059 0.000 1.174 114 G CA 1.178 46.223 45.100 -0.091 0.000 0.780 114 G HN 0.473 nan 8.290 nan 0.000 0.537 115 D N 0.993 121.374 120.400 -0.033 0.000 2.088 115 D HA -0.107 4.534 4.640 0.001 0.000 0.191 115 D C 2.420 178.721 176.300 0.002 0.000 0.992 115 D CA 0.904 54.895 54.000 -0.014 0.000 0.831 115 D CB -0.340 40.456 40.800 -0.007 0.000 0.973 115 D HN 0.070 nan 8.370 nan 0.000 0.447 116 N N 0.556 119.262 118.700 0.011 0.000 2.149 116 N HA -0.125 4.616 4.740 0.001 0.000 0.188 116 N C 1.692 177.240 175.510 0.063 0.000 1.019 116 N CA 1.211 54.284 53.050 0.037 0.000 0.857 116 N CB -0.483 38.031 38.487 0.045 0.000 0.997 116 N HN 0.152 nan 8.380 nan 0.000 0.426 117 A N 1.715 124.556 122.820 0.035 0.000 1.881 117 A HA -0.160 4.161 4.320 0.001 0.000 0.219 117 A C -0.255 177.449 177.584 0.200 0.000 1.215 117 A CA 1.901 53.989 52.037 0.085 0.000 0.648 117 A CB -1.704 17.126 19.000 -0.285 0.000 0.832 117 A HN 0.261 nan 8.150 nan 0.000 0.455 118 P HA -0.039 nan 4.420 nan 0.000 0.226 118 P C 1.358 178.707 177.300 0.082 0.000 1.153 118 P CA 0.572 63.737 63.100 0.108 0.000 0.777 118 P CB -0.064 31.667 31.700 0.053 0.000 0.794 119 I N -1.141 119.474 120.570 0.075 0.000 2.142 119 I HA -0.228 3.943 4.170 0.001 0.000 0.240 119 I C 2.210 178.373 176.117 0.077 0.000 1.078 119 I CA 1.560 62.899 61.300 0.066 0.000 1.343 119 I CB -0.448 37.589 38.000 0.061 0.000 1.046 119 I HN -0.047 nan 8.210 nan 0.000 0.405 120 M N -0.315 119.348 119.600 0.105 0.000 2.213 120 M HA -0.231 4.249 4.480 0.001 0.000 0.263 120 M C 2.044 178.386 176.300 0.069 0.000 1.062 120 M CA 1.597 56.959 55.300 0.104 0.000 1.105 120 M CB -1.162 31.522 32.600 0.139 0.000 1.385 120 M HN 0.268 nan 8.290 nan 0.000 0.417 121 E N 0.719 120.960 120.200 0.069 0.000 2.110 121 E HA -0.207 4.144 4.350 0.001 0.000 0.193 121 E C 1.418 178.015 176.600 -0.005 0.000 0.988 121 E CA 1.351 57.756 56.400 0.010 0.000 0.804 121 E CB 0.208 29.935 29.700 0.045 0.000 0.745 121 E HN 0.403 nan 8.360 nan 0.000 0.458 122 D N 0.002 120.404 120.400 0.003 0.000 2.103 122 D HA -0.095 4.546 4.640 0.001 0.000 0.199 122 D C 1.978 178.229 176.300 -0.083 0.000 0.978 122 D CA 0.731 54.709 54.000 -0.037 0.000 0.829 122 D CB -0.190 40.598 40.800 -0.020 0.000 0.981 122 D HN 0.214 nan 8.370 nan 0.000 0.464 123 I N 0.825 121.380 120.570 -0.024 0.000 2.163 123 I HA -0.294 3.877 4.170 0.001 0.000 0.243 123 I C 2.557 178.661 176.117 -0.022 0.000 1.085 123 I CA 1.201 62.498 61.300 -0.006 0.000 1.347 123 I CB -0.253 37.825 38.000 0.131 0.000 1.044 123 I HN 0.057 nan 8.210 nan 0.000 0.408 124 Q N 0.151 119.971 119.800 0.033 0.000 2.167 124 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 124 Q C 2.319 178.324 176.000 0.007 0.000 0.970 124 Q CA 1.749 57.596 55.803 0.073 0.000 0.855 124 Q CB 0.011 28.795 28.738 0.077 0.000 0.911 124 Q HN 0.356 nan 8.270 nan 0.000 0.438 125 S N -0.443 115.223 115.700 -0.058 0.000 2.382 125 S HA -0.114 4.357 4.470 0.001 0.000 0.228 125 S C 1.907 176.407 174.600 -0.167 0.000 1.027 125 S CA 1.524 59.670 58.200 -0.091 0.000 0.991 125 S CB -0.062 63.083 63.200 -0.091 0.000 0.823 125 S HN 0.435 nan 8.310 nan 0.000 0.469 126 S N 1.279 116.798 115.700 -0.302 0.000 2.395 126 S HA 0.141 4.612 4.470 0.001 0.000 0.225 126 S C 1.729 176.161 174.600 -0.281 0.000 1.027 126 S CA 0.691 58.587 58.200 -0.506 0.000 0.965 126 S CB -0.302 62.091 63.200 -1.345 0.000 0.812 126 S HN 0.420 nan 8.310 nan 0.000 0.482 127 L N 1.687 122.836 121.223 -0.124 0.000 1.961 127 L HA -0.137 4.204 4.340 0.001 0.000 0.210 127 L C 2.112 178.963 176.870 -0.033 0.000 1.072 127 L CA 1.274 56.099 54.840 -0.024 0.000 0.749 127 L CB -0.888 41.127 42.059 -0.073 0.000 0.889 127 L HN 0.181 nan 8.230 nan 0.000 0.432 128 D N 0.379 120.815 120.400 0.060 0.000 2.280 128 D HA -0.220 4.421 4.640 0.001 0.000 0.206 128 D C 1.729 178.020 176.300 -0.015 0.000 0.988 128 D CA 1.424 55.486 54.000 0.104 0.000 0.886 128 D CB -0.084 40.771 40.800 0.091 0.000 0.914 128 D HN 0.626 nan 8.370 nan 0.000 0.473 129 E N -0.998 119.114 120.200 -0.146 0.000 2.476 129 E HA -0.057 4.294 4.350 0.001 0.000 0.191 129 E C 0.576 176.926 176.600 -0.415 0.000 1.064 129 E CA 0.520 56.751 56.400 -0.282 0.000 0.866 129 E CB -0.028 29.443 29.700 -0.382 0.000 0.952 129 E HN 0.418 nan 8.360 nan 0.000 0.492 130 H N -1.382 117.688 119.070 0.001 0.000 3.876 130 H HA 0.287 4.844 4.556 0.001 0.000 0.262 130 H C 0.134 175.459 175.328 -0.004 0.000 1.158 130 H CA -0.546 55.501 56.048 -0.001 0.000 1.170 130 H CB 0.662 30.424 29.762 0.000 0.000 1.528 130 H HN 0.014 nan 8.280 nan 0.000 0.689 131 N N 0.538 119.300 118.700 0.104 0.000 3.283 131 N HA 0.014 4.754 4.740 0.001 0.000 0.338 131 N C -1.114 174.509 175.510 0.188 0.000 1.517 131 N CA -0.571 52.550 53.050 0.120 0.000 0.733 131 N CB 1.297 39.792 38.487 0.014 0.000 1.797 131 N HN 0.198 nan 8.380 nan 0.000 0.637 132 D N 0.308 120.840 120.400 0.220 0.000 2.548 132 D HA -0.080 4.561 4.640 0.001 0.000 0.231 132 D C -0.996 175.498 176.300 0.323 0.000 1.142 132 D CA 0.944 55.042 54.000 0.164 0.000 0.866 132 D CB 0.112 40.959 40.800 0.080 0.000 1.190 132 D HN 0.448 nan 8.370 nan 0.000 0.469 133 Y N -1.149 119.173 120.300 0.037 0.000 2.583 133 Y HA 0.405 4.958 4.550 0.005 0.000 0.330 133 Y C -1.453 174.469 175.900 0.036 0.000 1.185 133 Y CA -1.395 56.728 58.100 0.039 0.000 1.107 133 Y CB 0.119 38.607 38.460 0.048 0.000 1.344 133 Y HN 0.189 nan 8.280 nan 0.000 0.463 134 I N 3.474 124.108 120.570 0.105 0.000 2.474 134 I HA 0.480 4.651 4.170 0.001 0.000 0.287 134 I C 0.175 176.380 176.117 0.147 0.000 1.048 134 I CA 0.238 61.566 61.300 0.046 0.000 1.383 134 I CB 1.442 39.472 38.000 0.050 0.000 1.412 134 I HN 0.732 nan 8.210 nan 0.000 0.531 135 S N 6.740 122.495 115.700 0.091 0.000 2.568 135 S HA 0.768 5.239 4.470 0.001 0.000 0.302 135 S C -0.894 173.760 174.600 0.091 0.000 1.082 135 S CA -0.866 57.424 58.200 0.150 0.000 1.009 135 S CB 2.101 65.401 63.200 0.167 0.000 1.069 135 S HN 0.465 nan 8.310 nan 0.000 0.500 136 L N 2.293 123.571 121.223 0.093 0.000 2.491 136 L HA 0.526 4.867 4.340 0.001 0.000 0.267 136 L C -1.303 175.613 176.870 0.076 0.000 0.971 136 L CA -0.013 54.873 54.840 0.078 0.000 0.857 136 L CB 1.545 43.641 42.059 0.061 0.000 1.226 136 L HN 1.028 nan 8.230 nan 0.000 0.408 137 T N 1.316 115.929 114.554 0.098 0.000 2.809 137 T HA 0.355 4.706 4.350 0.001 0.000 0.284 137 T C 0.918 175.693 174.700 0.126 0.000 0.992 137 T CA -0.212 61.945 62.100 0.095 0.000 0.957 137 T CB 1.685 70.610 68.868 0.095 0.000 0.942 137 T HN 0.694 nan 8.240 nan 0.000 0.439 138 T N -1.123 113.491 114.554 0.100 0.000 2.990 138 T HA 0.125 4.476 4.350 0.001 0.000 0.250 138 T C 0.930 175.701 174.700 0.118 0.000 1.041 138 T CA -0.255 61.929 62.100 0.139 0.000 1.010 138 T CB -0.094 68.817 68.868 0.071 0.000 1.003 138 T HN 0.477 nan 8.240 nan 0.000 0.499 139 S N 3.305 119.057 115.700 0.086 0.000 2.715 139 S HA 0.021 4.492 4.470 0.001 0.000 0.318 139 S C 0.463 175.121 174.600 0.098 0.000 1.242 139 S CA -0.275 57.974 58.200 0.081 0.000 1.044 139 S CB -0.110 63.138 63.200 0.079 0.000 0.760 139 S HN 0.547 nan 8.310 nan 0.000 0.501 140 N N 2.840 121.592 118.700 0.086 0.000 2.285 140 N HA 0.223 4.963 4.740 0.001 0.000 0.278 140 N C -2.528 173.031 175.510 0.082 0.000 1.289 140 N CA -1.221 51.883 53.050 0.090 0.000 0.934 140 N CB -0.605 37.922 38.487 0.067 0.000 1.048 140 N HN 0.279 nan 8.380 nan 0.000 0.499 141 P HA -0.180 nan 4.420 nan 0.000 0.019 141 P C 0.314 177.669 177.300 0.092 0.000 0.520 141 P CA 0.253 63.391 63.100 0.063 0.000 1.030 141 P CB -0.669 31.061 31.700 0.050 0.000 1.886 142 V N 0.304 120.284 119.914 0.109 0.000 2.255 142 V HA -0.289 3.832 4.120 0.001 0.000 0.247 142 V C 2.150 178.301 176.094 0.096 0.000 1.051 142 V CA 2.236 64.606 62.300 0.117 0.000 1.018 142 V CB -0.639 31.269 31.823 0.142 0.000 0.641 142 V HN 0.337 nan 8.190 nan 0.000 0.445 143 D N 0.212 120.663 120.400 0.085 0.000 2.133 143 D HA -0.199 4.442 4.640 0.001 0.000 0.192 143 D C 2.167 178.517 176.300 0.083 0.000 1.001 143 D CA 1.694 55.734 54.000 0.068 0.000 0.844 143 D CB -0.169 40.676 40.800 0.075 0.000 0.944 143 D HN 0.374 nan 8.370 nan 0.000 0.447 144 L N -0.022 121.273 121.223 0.121 0.000 2.005 144 L HA -0.174 4.166 4.340 0.001 0.000 0.207 144 L C 2.563 179.583 176.870 0.249 0.000 1.072 144 L CA 0.508 55.472 54.840 0.207 0.000 0.744 144 L CB -0.368 41.798 42.059 0.179 0.000 0.895 144 L HN 0.012 nan 8.230 nan 0.000 0.433 145 L N 0.125 121.460 121.223 0.186 0.000 1.994 145 L HA -0.226 4.115 4.340 0.001 0.000 0.208 145 L C 2.330 179.319 176.870 0.198 0.000 1.071 145 L CA 1.761 56.728 54.840 0.211 0.000 0.745 145 L CB -1.036 41.115 42.059 0.153 0.000 0.892 145 L HN 0.308 nan 8.230 nan 0.000 0.431 146 N N 0.097 118.874 118.700 0.129 0.000 2.018 146 N HA -0.290 4.451 4.740 0.001 0.000 0.196 146 N C 2.063 177.622 175.510 0.082 0.000 1.043 146 N CA 1.824 54.927 53.050 0.089 0.000 0.856 146 N CB -0.158 38.357 38.487 0.048 0.000 1.042 146 N HN 0.201 nan 8.380 nan 0.000 0.423 147 R N -0.881 119.646 120.500 0.044 0.000 2.133 147 R HA -0.230 4.110 4.340 0.001 0.000 0.247 147 R C 2.251 178.558 176.300 0.011 0.000 1.151 147 R CA 2.002 58.073 56.100 -0.048 0.000 0.971 147 R CB -0.781 29.383 30.300 -0.228 0.000 0.866 147 R HN 0.513 nan 8.270 nan 0.000 0.447 148 H N -0.138 118.988 119.070 0.092 0.000 2.389 148 H HA 0.008 4.564 4.556 0.000 0.000 0.299 148 H C 1.768 177.176 175.328 0.133 0.000 1.081 148 H CA 1.891 58.089 56.048 0.249 0.000 1.345 148 H CB -0.153 29.820 29.762 0.351 0.000 1.393 148 H HN 0.224 nan 8.280 nan 0.000 0.520 149 L N -0.650 120.594 121.223 0.035 0.000 1.990 149 L HA -0.272 4.069 4.340 0.001 0.000 0.213 149 L C 2.304 179.155 176.870 -0.033 0.000 1.072 149 L CA 1.934 56.755 54.840 -0.032 0.000 0.755 149 L CB -0.715 41.372 42.059 0.046 0.000 0.889 149 L HN 0.354 nan 8.230 nan 0.000 0.432 150 Y N 1.027 121.272 120.300 -0.090 0.000 2.053 150 Y HA -0.307 4.239 4.550 -0.006 0.000 0.277 150 Y C 2.617 178.460 175.900 -0.094 0.000 1.159 150 Y CA 1.911 59.953 58.100 -0.097 0.000 1.125 150 Y CB -0.392 38.007 38.460 -0.102 0.000 0.969 150 Y HN 0.175 nan 8.280 nan 0.000 0.492 151 E N 0.567 120.587 120.200 -0.300 0.000 2.070 151 E HA -0.257 4.094 4.350 0.001 0.000 0.197 151 E C 2.423 178.858 176.600 -0.274 0.000 1.004 151 E CA 1.390 57.575 56.400 -0.358 0.000 0.805 151 E CB -0.825 28.856 29.700 -0.031 0.000 0.744 151 E HN 0.617 nan 8.360 nan 0.000 0.451 152 A N 1.851 124.521 122.820 -0.249 0.000 1.898 152 A HA 0.044 4.365 4.320 0.001 0.000 0.216 152 A C 1.747 179.221 177.584 -0.183 0.000 1.181 152 A CA 1.445 53.339 52.037 -0.239 0.000 0.620 152 A CB -0.791 17.955 19.000 -0.424 0.000 0.819 152 A HN 0.269 nan 8.150 nan 0.000 0.442 153 G N -1.467 107.222 108.800 -0.185 0.000 2.494 153 G HA2 0.376 4.337 3.960 0.001 0.000 0.270 153 G HA3 0.376 4.337 3.960 0.001 0.000 0.270 153 G C -0.568 174.240 174.900 -0.153 0.000 1.423 153 G CA 0.384 45.404 45.100 -0.132 0.000 1.055 153 G HN 0.160 nan 8.290 nan 0.000 0.536 154 D N -1.472 118.863 120.400 -0.108 0.000 2.895 154 D HA 0.227 4.868 4.640 0.001 0.000 0.350 154 D C 0.239 176.498 176.300 -0.068 0.000 1.389 154 D CA -0.285 53.657 54.000 -0.096 0.000 0.812 154 D CB 0.105 40.866 40.800 -0.065 0.000 1.164 154 D HN 0.134 nan 8.370 nan 0.000 0.455 155 R N 0.105 120.567 120.500 -0.063 0.000 2.589 155 R HA 0.443 4.784 4.340 0.001 0.000 0.293 155 R C -0.147 176.195 176.300 0.070 0.000 0.963 155 R CA -0.746 55.330 56.100 -0.041 0.000 0.905 155 R CB 1.883 32.101 30.300 -0.135 0.000 1.144 155 R HN 0.077 nan 8.270 nan 0.000 0.459 156 S N 1.071 116.798 115.700 0.045 0.000 2.558 156 S HA -0.067 4.404 4.470 0.001 0.000 0.291 156 S C 1.427 176.054 174.600 0.044 0.000 1.306 156 S CA -0.131 58.113 58.200 0.074 0.000 1.056 156 S CB 0.531 63.738 63.200 0.011 0.000 0.836 156 S HN 0.689 nan 8.310 nan 0.000 0.504 157 R N 2.365 122.830 120.500 -0.059 0.000 2.293 157 R HA -0.055 4.286 4.340 0.001 0.000 0.219 157 R C 1.159 177.326 176.300 -0.222 0.000 1.091 157 R CA 1.744 57.624 56.100 -0.367 0.000 1.004 157 R CB -0.303 29.551 30.300 -0.743 0.000 0.865 157 R HN 0.592 nan 8.270 nan 0.000 0.469 158 E N 1.035 121.158 120.200 -0.127 0.000 2.371 158 E HA -0.064 4.287 4.350 0.001 0.000 0.194 158 E C 1.468 178.025 176.600 -0.073 0.000 1.012 158 E CA 0.792 57.135 56.400 -0.095 0.000 0.860 158 E CB 0.220 29.881 29.700 -0.064 0.000 0.811 158 E HN 0.517 nan 8.360 nan 0.000 0.502 159 Q N -0.245 119.511 119.800 -0.073 0.000 2.424 159 Q HA 0.074 4.415 4.340 0.001 0.000 0.204 159 Q C -0.267 175.686 176.000 -0.078 0.000 0.933 159 Q CA 0.278 56.032 55.803 -0.081 0.000 0.929 159 Q CB 0.869 29.529 28.738 -0.129 0.000 1.037 159 Q HN 0.053 nan 8.270 nan 0.000 0.511 160 V N 2.102 121.976 119.914 -0.066 0.000 2.259 160 V HA 0.324 4.445 4.120 0.001 0.000 0.267 160 V C -0.291 175.775 176.094 -0.046 0.000 1.051 160 V CA -0.283 61.995 62.300 -0.037 0.000 0.830 160 V CB 0.098 31.926 31.823 0.008 0.000 1.080 160 V HN 0.126 nan 8.190 nan 0.000 0.467 161 I N 2.770 123.329 120.570 -0.018 0.000 2.525 161 I HA 0.755 4.926 4.170 0.001 0.000 0.301 161 I C 0.833 176.960 176.117 0.016 0.000 0.992 161 I CA -0.330 60.959 61.300 -0.019 0.000 1.162 161 I CB 1.964 39.957 38.000 -0.011 0.000 1.332 161 I HN 0.585 nan 8.210 nan 0.000 0.458 162 G N 4.388 113.187 108.800 -0.001 0.000 2.478 162 G HA2 0.494 4.454 3.960 0.001 0.000 0.317 162 G HA3 0.494 4.454 3.960 0.001 0.000 0.317 162 G C -1.304 173.609 174.900 0.022 0.000 1.259 162 G CA -0.399 44.719 45.100 0.029 0.000 0.933 162 G HN 0.408 nan 8.290 nan 0.000 0.478 163 F N 3.296 123.207 119.950 -0.064 0.000 2.438 163 F HA 0.574 5.102 4.527 0.002 0.000 0.356 163 F C 0.896 176.569 175.800 -0.211 0.000 1.099 163 F CA 0.988 58.922 58.000 -0.110 0.000 1.185 163 F CB 1.598 40.546 39.000 -0.086 0.000 1.115 163 F HN 0.576 nan 8.300 nan 0.000 0.526 164 G N 3.184 111.308 108.800 -1.126 0.000 4.120 164 G HA2 0.025 3.986 3.960 0.001 0.000 0.209 164 G HA3 0.025 3.986 3.960 0.001 0.000 0.209 164 G C 1.328 175.640 174.900 -0.979 0.000 1.430 164 G CA 0.314 44.634 45.100 -1.300 0.000 0.975 164 G HN 0.939 nan 8.290 nan 0.000 0.525 165 G N 1.262 109.717 108.800 -0.574 0.000 2.505 165 G HA2 -0.256 3.705 3.960 0.001 0.000 0.220 165 G HA3 -0.256 3.705 3.960 0.001 0.000 0.220 165 G C 1.750 176.468 174.900 -0.303 0.000 1.145 165 G CA 1.954 46.857 45.100 -0.329 0.000 0.761 165 G HN 0.558 nan 8.290 nan 0.000 0.571 166 R N 0.277 120.521 120.500 -0.427 0.000 2.103 166 R HA -0.086 4.255 4.340 0.001 0.000 0.242 166 R C 2.348 178.590 176.300 -0.096 0.000 1.142 166 R CA 1.723 57.692 56.100 -0.218 0.000 0.960 166 R CB -0.963 29.257 30.300 -0.134 0.000 0.858 166 R HN 0.383 nan 8.270 nan 0.000 0.439 167 L N 0.519 121.599 121.223 -0.238 0.000 2.056 167 L HA -0.069 4.272 4.340 0.001 0.000 0.207 167 L C 1.271 178.167 176.870 0.043 0.000 1.078 167 L CA 2.042 56.901 54.840 0.031 0.000 0.749 167 L CB -0.757 41.366 42.059 0.106 0.000 0.901 167 L HN 0.189 nan 8.230 nan 0.000 0.433 168 D N -0.570 119.815 120.400 -0.025 0.000 2.097 168 D HA -0.125 4.516 4.640 0.001 0.000 0.197 168 D C 2.168 178.531 176.300 0.104 0.000 0.984 168 D CA 1.707 55.742 54.000 0.058 0.000 0.826 168 D CB -0.095 40.722 40.800 0.029 0.000 0.973 168 D HN 0.395 nan 8.370 nan 0.000 0.460 169 S N 0.929 116.680 115.700 0.084 0.000 2.419 169 S HA -0.082 4.388 4.470 0.001 0.000 0.233 169 S C 2.110 176.826 174.600 0.192 0.000 1.016 169 S CA 0.889 59.201 58.200 0.186 0.000 0.974 169 S CB -0.126 63.154 63.200 0.134 0.000 0.786 169 S HN 0.341 nan 8.310 nan 0.000 0.492 170 A N 2.405 125.315 122.820 0.149 0.000 1.933 170 A HA -0.089 4.232 4.320 0.001 0.000 0.218 170 A C 2.245 179.940 177.584 0.184 0.000 1.175 170 A CA 0.983 53.113 52.037 0.155 0.000 0.628 170 A CB -0.335 18.756 19.000 0.152 0.000 0.814 170 A HN 0.381 nan 8.150 nan 0.000 0.444 171 R N -1.934 118.685 120.500 0.198 0.000 2.075 171 R HA -0.033 4.307 4.340 0.001 0.000 0.226 171 R C 2.005 178.479 176.300 0.290 0.000 1.114 171 R CA 1.235 57.477 56.100 0.237 0.000 0.972 171 R CB -0.738 29.681 30.300 0.198 0.000 0.869 171 R HN 0.543 nan 8.270 nan 0.000 0.437 172 F N 2.628 122.620 119.950 0.070 0.000 2.120 172 F HA -0.184 4.344 4.527 0.002 0.000 0.300 172 F C 2.118 177.932 175.800 0.022 0.000 1.095 172 F CA 1.521 59.527 58.000 0.010 0.000 1.249 172 F CB -0.209 38.754 39.000 -0.062 0.000 0.995 172 F HN -0.160 nan 8.300 nan 0.000 0.480 173 R N -1.779 118.705 120.500 -0.026 0.000 2.115 173 R HA -0.183 4.158 4.340 0.001 0.000 0.226 173 R C 2.141 178.432 176.300 -0.014 0.000 1.100 173 R CA 1.397 57.419 56.100 -0.129 0.000 0.980 173 R CB -0.839 29.451 30.300 -0.017 0.000 0.875 173 R HN 0.433 nan 8.270 nan 0.000 0.445 174 Y N 1.652 121.951 120.300 -0.002 0.000 2.089 174 Y HA -0.244 4.307 4.550 0.001 0.000 0.282 174 Y C 2.196 178.117 175.900 0.036 0.000 1.139 174 Y CA 1.633 59.751 58.100 0.030 0.000 1.123 174 Y CB -0.581 37.916 38.460 0.062 0.000 0.980 174 Y HN -0.111 nan 8.280 nan 0.000 0.493 175 V N -0.593 119.259 119.914 -0.103 0.000 2.469 175 V HA -0.264 3.857 4.120 0.001 0.000 0.251 175 V C 2.168 178.199 176.094 -0.105 0.000 1.064 175 V CA 2.029 64.236 62.300 -0.156 0.000 1.066 175 V CB -1.224 30.646 31.823 0.079 0.000 0.667 175 V HN 0.486 nan 8.190 nan 0.000 0.461 176 L N 1.914 123.075 121.223 -0.102 0.000 1.976 176 L HA -0.153 4.188 4.340 0.001 0.000 0.209 176 L C 3.102 180.018 176.870 0.076 0.000 1.071 176 L CA 2.378 57.214 54.840 -0.006 0.000 0.746 176 L CB -0.919 40.989 42.059 -0.253 0.000 0.890 176 L HN 0.599 nan 8.230 nan 0.000 0.432 177 S N -1.073 114.593 115.700 -0.058 0.000 2.383 177 S HA -0.220 4.251 4.470 0.001 0.000 0.229 177 S C 1.859 176.437 174.600 -0.036 0.000 1.030 177 S CA 1.133 59.317 58.200 -0.027 0.000 1.002 177 S CB -0.450 62.724 63.200 -0.043 0.000 0.829 177 S HN 0.361 nan 8.310 nan 0.000 0.467 178 E N 1.358 121.447 120.200 -0.184 0.000 2.058 178 E HA -0.183 4.168 4.350 0.001 0.000 0.194 178 E C 2.191 178.760 176.600 -0.052 0.000 0.997 178 E CA 1.720 58.008 56.400 -0.185 0.000 0.801 178 E CB -0.433 29.052 29.700 -0.359 0.000 0.746 178 E HN 0.717 nan 8.360 nan 0.000 0.450 179 E N 0.066 120.269 120.200 0.004 0.000 2.031 179 E HA -0.148 4.203 4.350 0.001 0.000 0.193 179 E C 1.721 178.278 176.600 -0.072 0.000 0.994 179 E CA 1.239 57.631 56.400 -0.013 0.000 0.800 179 E CB -0.448 29.271 29.700 0.032 0.000 0.752 179 E HN 0.178 nan 8.360 nan 0.000 0.447 180 F N 0.481 120.419 119.950 -0.020 0.000 2.780 180 F HA 0.147 4.675 4.527 0.002 0.000 0.299 180 F C 0.434 176.221 175.800 -0.022 0.000 1.146 180 F CA 0.891 58.882 58.000 -0.015 0.000 1.428 180 F CB -0.228 38.766 39.000 -0.010 0.000 1.115 180 F HN 0.031 nan 8.300 nan 0.000 0.583 181 D N 0.232 120.701 120.400 0.115 0.000 2.746 181 D HA -0.117 4.524 4.640 0.001 0.000 0.241 181 D C -0.412 175.933 176.300 0.074 0.000 1.140 181 D CA 0.599 54.636 54.000 0.061 0.000 0.707 181 D CB -0.695 40.124 40.800 0.032 0.000 1.034 181 D HN 0.302 nan 8.370 nan 0.000 0.423 182 A N 1.136 124.001 122.820 0.076 0.000 2.469 182 A HA 0.784 5.105 4.320 0.001 0.000 0.299 182 A C -2.598 175.001 177.584 0.025 0.000 1.098 182 A CA -1.465 50.601 52.037 0.049 0.000 0.737 182 A CB 1.360 20.386 19.000 0.043 0.000 1.312 182 A HN 0.119 nan 8.150 nan 0.000 0.414 183 P HA 0.010 nan 4.420 nan 0.000 0.258 183 P C 1.126 178.433 177.300 0.011 0.000 1.172 183 P CA 0.227 63.337 63.100 0.017 0.000 0.762 183 P CB 0.633 32.339 31.700 0.010 0.000 0.764 184 V N 4.197 124.128 119.914 0.028 0.000 2.332 184 V HA -0.301 3.819 4.120 0.001 0.000 0.248 184 V C 1.905 178.006 176.094 0.011 0.000 1.055 184 V CA 2.007 64.324 62.300 0.029 0.000 1.038 184 V CB -0.698 31.178 31.823 0.087 0.000 0.651 184 V HN 0.558 nan 8.190 nan 0.000 0.450 185 Q N -0.224 119.586 119.800 0.015 0.000 2.439 185 Q HA -0.114 4.227 4.340 0.001 0.000 0.211 185 Q C 1.095 177.090 176.000 -0.009 0.000 0.978 185 Q CA 1.075 56.882 55.803 0.006 0.000 0.897 185 Q CB -0.149 28.594 28.738 0.008 0.000 0.956 185 Q HN 0.631 nan 8.270 nan 0.000 0.483 186 N N -0.324 118.365 118.700 -0.018 0.000 2.362 186 N HA 0.047 4.788 4.740 0.001 0.000 0.204 186 N C -0.923 174.547 175.510 -0.068 0.000 1.166 186 N CA 0.223 53.252 53.050 -0.035 0.000 0.831 186 N CB 0.699 39.168 38.487 -0.030 0.000 1.008 186 N HN -0.075 nan 8.380 nan 0.000 0.472 187 V N 0.363 120.236 119.914 -0.068 0.000 2.680 187 V HA 0.352 4.473 4.120 0.001 0.000 0.309 187 V C -0.362 175.683 176.094 -0.082 0.000 1.052 187 V CA -0.800 61.433 62.300 -0.113 0.000 0.908 187 V CB 2.715 34.451 31.823 -0.145 0.000 1.001 187 V HN 0.024 nan 8.190 nan 0.000 0.431 188 E N 2.636 122.779 120.200 -0.095 0.000 2.325 188 E HA 0.613 4.964 4.350 0.001 0.000 0.248 188 E C -0.219 176.354 176.600 -0.046 0.000 0.912 188 E CA -0.311 56.064 56.400 -0.043 0.000 0.782 188 E CB 2.129 31.815 29.700 -0.024 0.000 1.264 188 E HN 0.863 nan 8.360 nan 0.000 0.417 189 G N 1.486 110.267 108.800 -0.030 0.000 2.619 189 G HA2 0.713 4.674 3.960 0.001 0.000 0.296 189 G HA3 0.713 4.674 3.960 0.001 0.000 0.296 189 G C -0.674 174.396 174.900 0.283 0.000 1.334 189 G CA -0.316 44.803 45.100 0.032 0.000 0.934 189 G HN 0.250 nan 8.290 nan 0.000 0.476 190 T N 0.102 114.914 114.554 0.430 0.000 2.843 190 T HA 0.632 4.982 4.350 0.001 0.000 0.302 190 T C -0.937 173.778 174.700 0.024 0.000 1.232 190 T CA -0.437 61.818 62.100 0.258 0.000 1.009 190 T CB 1.709 70.737 68.868 0.266 0.000 1.254 190 T HN 0.443 nan 8.240 nan 0.000 0.504 191 I N 2.471 122.989 120.570 -0.086 0.000 2.534 191 I HA 0.383 4.554 4.170 0.001 0.000 0.286 191 I C -0.850 175.156 176.117 -0.185 0.000 1.094 191 I CA -0.625 60.543 61.300 -0.221 0.000 1.055 191 I CB 1.541 39.395 38.000 -0.243 0.000 1.225 191 I HN 0.358 nan 8.210 nan 0.000 0.435 192 L N 4.043 125.142 121.223 -0.206 0.000 2.421 192 L HA 0.845 5.186 4.340 0.001 0.000 0.267 192 L C 1.253 178.018 176.870 -0.176 0.000 1.036 192 L CA -0.286 54.434 54.840 -0.202 0.000 0.829 192 L CB 1.248 43.152 42.059 -0.259 0.000 1.437 192 L HN 0.821 nan 8.230 nan 0.000 0.488 193 G N 0.319 109.074 108.800 -0.075 0.000 2.536 193 G HA2 -0.278 3.683 3.960 0.001 0.000 0.280 193 G HA3 -0.278 3.683 3.960 0.001 0.000 0.280 193 G C -0.100 174.761 174.900 -0.065 0.000 1.152 193 G CA 0.132 45.132 45.100 -0.166 0.000 0.970 193 G HN 0.702 nan 8.290 nan 0.000 0.549 194 E N 0.516 120.614 120.200 -0.170 0.000 2.313 194 E HA 0.325 4.676 4.350 0.001 0.000 0.276 194 E C 0.952 177.530 176.600 -0.036 0.000 1.031 194 E CA -0.140 56.212 56.400 -0.080 0.000 0.857 194 E CB 0.678 30.302 29.700 -0.126 0.000 1.040 194 E HN 0.629 nan 8.360 nan 0.000 0.408 195 H N 2.896 121.915 119.070 -0.085 0.000 2.556 195 H HA 0.169 4.726 4.556 0.001 0.000 0.268 195 H C 0.463 175.751 175.328 -0.066 0.000 0.996 195 H CA 1.060 57.055 56.048 -0.089 0.000 1.157 195 H CB 0.233 29.944 29.762 -0.086 0.000 1.355 195 H HN 0.486 nan 8.280 nan 0.000 0.597 196 G N -0.818 107.855 108.800 -0.212 0.000 3.434 196 G HA2 0.000 3.961 3.960 0.001 0.000 0.197 196 G HA3 0.000 3.961 3.960 0.001 0.000 0.197 196 G C 0.730 175.537 174.900 -0.155 0.000 1.559 196 G CA 0.222 45.183 45.100 -0.232 0.000 0.852 196 G HN 0.290 nan 8.290 nan 0.000 0.682 197 D N 0.791 121.119 120.400 -0.120 0.000 2.077 197 D HA -0.037 4.604 4.640 0.001 0.000 0.196 197 D C 2.006 178.239 176.300 -0.110 0.000 0.986 197 D CA 1.312 55.252 54.000 -0.099 0.000 0.829 197 D CB -0.183 40.569 40.800 -0.080 0.000 0.983 197 D HN 0.254 nan 8.370 nan 0.000 0.453 198 A N 2.050 124.793 122.820 -0.129 0.000 3.051 198 A HA 0.087 4.408 4.320 0.001 0.000 0.257 198 A C 0.414 177.876 177.584 -0.204 0.000 1.785 198 A CA -0.138 51.798 52.037 -0.167 0.000 1.420 198 A CB -0.896 17.991 19.000 -0.188 0.000 1.063 198 A HN 0.267 nan 8.150 nan 0.000 0.630 199 Q N -0.762 118.934 119.800 -0.173 0.000 2.193 199 Q HA 0.684 5.024 4.340 0.001 0.000 0.246 199 Q C -1.048 174.829 176.000 -0.205 0.000 0.959 199 Q CA -0.866 54.827 55.803 -0.184 0.000 0.904 199 Q CB 1.710 30.359 28.738 -0.148 0.000 1.238 199 Q HN 0.089 nan 8.270 nan 0.000 0.469 200 V N 1.890 121.669 119.914 -0.224 0.000 2.380 200 V HA 0.328 4.449 4.120 0.001 0.000 0.272 200 V C -2.472 173.496 176.094 -0.210 0.000 1.011 200 V CA -1.722 60.446 62.300 -0.220 0.000 0.826 200 V CB 1.050 32.724 31.823 -0.247 0.000 1.040 200 V HN 0.737 nan 8.190 nan 0.000 0.441 201 P HA 0.152 nan 4.420 nan 0.000 0.276 201 P C 0.091 177.317 177.300 -0.125 0.000 1.264 201 P CA 0.070 62.910 63.100 -0.432 0.000 0.769 201 P CB 0.921 32.288 31.700 -0.555 0.000 0.840 202 V N 5.439 125.293 119.914 -0.101 0.000 1.973 202 V HA 0.042 4.163 4.120 0.001 0.000 0.255 202 V C 1.141 177.355 176.094 0.201 0.000 1.605 202 V CA 0.335 62.718 62.300 0.137 0.000 1.542 202 V CB -1.910 30.039 31.823 0.210 0.000 1.504 202 V HN 0.525 nan 8.190 nan 0.000 0.505 203 F N 1.762 121.772 119.950 0.101 0.000 2.373 203 F HA -0.204 4.323 4.527 0.000 0.000 0.300 203 F C 2.626 178.516 175.800 0.149 0.000 1.080 203 F CA 1.526 59.518 58.000 -0.012 0.000 1.417 203 F CB -0.183 38.657 39.000 -0.266 0.000 1.070 203 F HN 0.589 nan 8.300 nan 0.000 0.546 204 S N -0.069 115.855 115.700 0.374 0.000 2.406 204 S HA -0.133 4.338 4.470 0.001 0.000 0.228 204 S C 1.604 176.357 174.600 0.255 0.000 1.020 204 S CA 0.797 59.187 58.200 0.317 0.000 0.965 204 S CB -0.296 63.067 63.200 0.270 0.000 0.798 204 S HN 0.422 nan 8.310 nan 0.000 0.488 205 K N 0.849 121.390 120.400 0.234 0.000 2.358 205 K HA 0.318 4.638 4.320 0.001 0.000 0.197 205 K C -0.429 176.248 176.600 0.127 0.000 1.025 205 K CA -0.134 56.244 56.287 0.152 0.000 1.104 205 K CB 0.610 33.191 32.500 0.135 0.000 0.855 205 K HN 0.184 nan 8.250 nan 0.000 0.531 206 V N 2.882 122.900 119.914 0.173 0.000 2.493 206 V HA -0.054 4.067 4.120 0.001 0.000 0.292 206 V C 0.133 176.274 176.094 0.079 0.000 1.016 206 V CA 0.416 62.779 62.300 0.105 0.000 1.097 206 V CB 0.704 32.578 31.823 0.084 0.000 0.947 206 V HN 0.177 nan 8.190 nan 0.000 0.479 207 S N 4.301 119.989 115.700 -0.021 0.000 2.537 207 S HA 0.788 5.259 4.470 0.001 0.000 0.301 207 S C -0.563 173.943 174.600 -0.157 0.000 1.092 207 S CA -0.744 57.420 58.200 -0.061 0.000 1.048 207 S CB 2.129 65.299 63.200 -0.049 0.000 1.053 207 S HN 0.431 nan 8.310 nan 0.000 0.501 208 V N 2.434 122.231 119.914 -0.195 0.000 2.532 208 V HA 0.317 4.437 4.120 0.001 0.000 0.294 208 V C -0.341 175.663 176.094 -0.151 0.000 1.036 208 V CA -0.620 61.517 62.300 -0.272 0.000 0.876 208 V CB 1.401 32.843 31.823 -0.635 0.000 1.012 208 V HN 0.960 nan 8.190 nan 0.000 0.432 209 D N 2.035 122.376 120.400 -0.098 0.000 2.738 209 D HA -0.210 4.431 4.640 0.001 0.000 0.165 209 D C 0.589 176.865 176.300 -0.040 0.000 1.678 209 D CA 2.953 56.922 54.000 -0.051 0.000 1.656 209 D CB -0.704 40.079 40.800 -0.029 0.000 1.299 209 D HN 1.534 nan 8.370 nan 0.000 0.419 210 T N -4.504 110.027 114.554 -0.038 0.000 3.048 210 T HA 0.035 4.385 4.350 0.001 0.000 0.314 210 T C -2.035 172.649 174.700 -0.026 0.000 1.690 210 T CA -0.273 61.812 62.100 -0.026 0.000 0.988 210 T CB -0.174 68.683 68.868 -0.019 0.000 2.074 210 T HN -0.054 nan 8.240 nan 0.000 0.541 211 D N 3.222 123.622 120.400 0.000 0.000 2.462 211 D HA 0.454 5.094 4.640 0.001 0.000 0.249 211 D C -2.060 174.267 176.300 0.046 0.000 1.117 211 D CA -0.803 53.218 54.000 0.034 0.000 0.900 211 D CB 1.433 42.262 40.800 0.049 0.000 1.039 211 D HN 0.413 nan 8.370 nan 0.000 0.516 220 F N 1.370 121.364 119.950 0.072 0.000 2.426 220 F HA 0.301 4.829 4.527 0.002 0.000 0.348 220 F C 1.060 176.798 175.800 -0.104 0.000 1.124 220 F CA -0.894 57.107 58.000 0.002 0.000 1.008 220 F CB 1.656 40.648 39.000 -0.013 0.000 1.139 220 F HN 0.213 nan 8.300 nan 0.000 0.452 221 S N 1.769 117.490 115.700 0.034 0.000 2.523 221 S HA 0.341 4.812 4.470 0.001 0.000 0.275 221 S C 1.394 175.942 174.600 -0.087 0.000 1.281 221 S CA -0.252 57.926 58.200 -0.036 0.000 1.050 221 S CB 1.312 64.490 63.200 -0.036 0.000 0.937 221 S HN 0.968 nan 8.310 nan 0.000 0.492 222 G N 2.819 111.534 108.800 -0.141 0.000 2.888 222 G HA2 -0.362 3.598 3.960 0.001 0.000 0.231 222 G HA3 -0.362 3.598 3.960 0.001 0.000 0.231 222 G C 0.865 175.678 174.900 -0.145 0.000 1.113 222 G CA 1.650 46.635 45.100 -0.192 0.000 0.745 222 G HN 0.784 nan 8.290 nan 0.000 0.647 223 D N -0.085 120.266 120.400 -0.082 0.000 2.271 223 D HA 0.082 4.723 4.640 0.001 0.000 0.206 223 D C 2.483 178.769 176.300 -0.023 0.000 0.967 223 D CA 0.517 54.488 54.000 -0.048 0.000 0.867 223 D CB -0.182 40.599 40.800 -0.031 0.000 0.960 223 D HN 0.533 nan 8.370 nan 0.000 0.509 224 E N 0.892 121.086 120.200 -0.010 0.000 2.085 224 E HA -0.161 4.190 4.350 0.001 0.000 0.194 224 E C 1.882 178.530 176.600 0.080 0.000 0.994 224 E CA 0.905 57.339 56.400 0.058 0.000 0.801 224 E CB 0.120 29.877 29.700 0.095 0.000 0.743 224 E HN 0.285 nan 8.360 nan 0.000 0.453 225 K N 0.811 121.151 120.400 -0.099 0.000 2.002 225 K HA -0.186 4.135 4.320 0.001 0.000 0.209 225 K C 2.238 178.802 176.600 -0.060 0.000 1.048 225 K CA 1.168 57.240 56.287 -0.358 0.000 0.930 225 K CB -0.202 31.826 32.500 -0.787 0.000 0.714 225 K HN 0.116 nan 8.250 nan 0.000 0.438 226 E N 0.947 121.111 120.200 -0.060 0.000 2.110 226 E HA -0.221 4.130 4.350 0.001 0.000 0.193 226 E C 2.238 178.873 176.600 0.060 0.000 0.988 226 E CA 0.928 57.334 56.400 0.010 0.000 0.804 226 E CB 0.225 29.918 29.700 -0.011 0.000 0.745 226 E HN 0.179 nan 8.360 nan 0.000 0.458 227 Q N 0.531 120.367 119.800 0.060 0.000 1.895 227 Q HA -0.198 4.142 4.340 0.001 0.000 0.217 227 Q C 2.280 178.360 176.000 0.134 0.000 1.003 227 Q CA 1.106 56.958 55.803 0.082 0.000 0.871 227 Q CB -0.793 27.987 28.738 0.071 0.000 0.941 227 Q HN 0.289 nan 8.270 nan 0.000 0.421 228 L N 0.594 121.939 121.223 0.204 0.000 2.054 228 L HA -0.261 4.080 4.340 0.001 0.000 0.220 228 L C 2.450 179.480 176.870 0.266 0.000 1.081 228 L CA 1.542 56.551 54.840 0.282 0.000 0.780 228 L CB -1.492 40.854 42.059 0.478 0.000 0.893 228 L HN 0.289 nan 8.230 nan 0.000 0.438 229 L N -0.806 120.577 121.223 0.268 0.000 2.265 229 L HA -0.086 4.254 4.340 0.001 0.000 0.215 229 L C 2.206 179.155 176.870 0.130 0.000 1.117 229 L CA 1.831 56.793 54.840 0.204 0.000 0.782 229 L CB -1.120 41.047 42.059 0.181 0.000 0.914 229 L HN 0.346 nan 8.230 nan 0.000 0.441 230 G N -2.653 106.217 108.800 0.115 0.000 2.921 230 G HA2 -0.061 3.900 3.960 0.001 0.000 0.213 230 G HA3 -0.061 3.900 3.960 0.001 0.000 0.213 230 G C 1.137 176.091 174.900 0.091 0.000 1.143 230 G CA -0.020 45.130 45.100 0.084 0.000 0.764 230 G HN 0.260 nan 8.290 nan 0.000 0.542 231 D N 0.696 121.164 120.400 0.113 0.000 2.117 231 D HA -0.089 4.551 4.640 0.001 0.000 0.198 231 D C 2.406 178.789 176.300 0.138 0.000 0.982 231 D CA 0.552 54.621 54.000 0.116 0.000 0.828 231 D CB 0.105 40.976 40.800 0.117 0.000 0.967 231 D HN 0.236 nan 8.370 nan 0.000 0.464 232 L N 1.471 122.789 121.223 0.159 0.000 1.970 232 L HA -0.262 4.079 4.340 0.001 0.000 0.212 232 L C 2.516 179.457 176.870 0.119 0.000 1.071 232 L CA 1.980 56.919 54.840 0.164 0.000 0.751 232 L CB -1.000 41.158 42.059 0.164 0.000 0.889 232 L HN -0.092 nan 8.230 nan 0.000 0.432 233 Q N -0.098 119.755 119.800 0.088 0.000 2.096 233 Q HA -0.322 4.019 4.340 0.001 0.000 0.208 233 Q C 2.197 178.235 176.000 0.063 0.000 0.993 233 Q CA 2.592 58.431 55.803 0.059 0.000 0.862 233 Q CB -0.460 28.306 28.738 0.047 0.000 0.915 233 Q HN 0.704 nan 8.270 nan 0.000 0.416 234 E N -0.715 119.530 120.200 0.075 0.000 2.072 234 E HA -0.186 4.165 4.350 0.001 0.000 0.191 234 E C 1.913 178.565 176.600 0.087 0.000 0.985 234 E CA 1.376 57.819 56.400 0.072 0.000 0.801 234 E CB -0.393 29.352 29.700 0.074 0.000 0.750 234 E HN 0.412 nan 8.360 nan 0.000 0.452 235 S N 0.038 115.811 115.700 0.121 0.000 2.345 235 S HA -0.099 4.372 4.470 0.001 0.000 0.220 235 S C 2.216 176.873 174.600 0.095 0.000 1.031 235 S CA 1.270 59.555 58.200 0.141 0.000 0.996 235 S CB -0.510 62.831 63.200 0.236 0.000 0.882 235 S HN 0.427 nan 8.310 nan 0.000 0.445 236 A N 1.650 124.526 122.820 0.093 0.000 1.986 236 A HA -0.087 4.234 4.320 0.001 0.000 0.220 236 A C 2.275 179.883 177.584 0.041 0.000 1.171 236 A CA 1.913 53.989 52.037 0.065 0.000 0.640 236 A CB -0.681 18.354 19.000 0.059 0.000 0.811 236 A HN 0.571 nan 8.150 nan 0.000 0.451 237 M N -0.336 119.288 119.600 0.041 0.000 2.200 237 M HA -0.061 4.420 4.480 0.001 0.000 0.265 237 M C 1.359 177.673 176.300 0.022 0.000 1.066 237 M CA 1.209 56.525 55.300 0.026 0.000 1.127 237 M CB -1.388 31.229 32.600 0.027 0.000 1.379 237 M HN 0.343 nan 8.290 nan 0.000 0.420 238 D N -0.165 120.255 120.400 0.034 0.000 2.133 238 D HA -0.150 4.491 4.640 0.001 0.000 0.195 238 D C 2.164 178.467 176.300 0.006 0.000 0.997 238 D CA 1.267 55.282 54.000 0.026 0.000 0.840 238 D CB -0.449 40.376 40.800 0.041 0.000 0.947 238 D HN 0.259 nan 8.370 nan 0.000 0.452 239 V N 0.370 120.285 119.914 0.003 0.000 2.302 239 V HA -0.127 3.994 4.120 0.001 0.000 0.243 239 V C 2.199 178.275 176.094 -0.028 0.000 1.036 239 V CA 0.987 63.274 62.300 -0.022 0.000 1.020 239 V CB -0.312 31.501 31.823 -0.017 0.000 0.657 239 V HN 0.104 nan 8.190 nan 0.000 0.453 240 I N -0.039 120.524 120.570 -0.012 0.000 2.286 240 I HA -0.187 3.984 4.170 0.001 0.000 0.248 240 I C 2.562 178.668 176.117 -0.019 0.000 1.115 240 I CA 2.106 63.397 61.300 -0.015 0.000 1.392 240 I CB -0.172 37.825 38.000 -0.005 0.000 1.065 240 I HN 0.460 nan 8.210 nan 0.000 0.418 241 E N 0.067 120.260 120.200 -0.012 0.000 2.094 241 E HA 0.011 4.362 4.350 0.001 0.000 0.193 241 E C 2.337 178.928 176.600 -0.014 0.000 0.950 241 E CA 0.214 56.607 56.400 -0.011 0.000 0.842 241 E CB 0.084 29.782 29.700 -0.003 0.000 0.816 241 E HN 0.332 nan 8.360 nan 0.000 0.465 242 R N 1.160 121.654 120.500 -0.010 0.000 2.073 242 R HA -0.026 4.315 4.340 0.001 0.000 0.229 242 R C 2.356 178.643 176.300 -0.022 0.000 1.120 242 R CA 0.936 57.029 56.100 -0.010 0.000 0.967 242 R CB -0.119 30.181 30.300 -0.000 0.000 0.862 242 R HN -0.023 nan 8.270 nan 0.000 0.436 243 K N -0.477 119.902 120.400 -0.035 0.000 2.021 243 K HA -0.095 4.226 4.320 0.001 0.000 0.205 243 K C 1.158 177.718 176.600 -0.067 0.000 1.047 243 K CA 1.680 57.931 56.287 -0.059 0.000 0.943 243 K CB 0.162 32.607 32.500 -0.091 0.000 0.725 243 K HN 0.337 nan 8.250 nan 0.000 0.439 244 G N -0.613 108.150 108.800 -0.062 0.000 2.278 244 G HA2 -0.118 3.843 3.960 0.001 0.000 0.210 244 G HA3 -0.118 3.843 3.960 0.001 0.000 0.210 244 G C -0.112 174.746 174.900 -0.071 0.000 1.000 244 G CA 0.069 45.134 45.100 -0.059 0.000 0.635 244 G HN 0.732 nan 8.290 nan 0.000 0.495 245 A N -0.434 122.326 122.820 -0.100 0.000 2.589 245 A HA 0.759 5.080 4.320 0.001 0.000 0.296 245 A C -0.339 177.167 177.584 -0.130 0.000 1.062 245 A CA 0.491 52.466 52.037 -0.105 0.000 0.686 245 A CB 0.982 19.910 19.000 -0.120 0.000 1.282 245 A HN 0.917 nan 8.150 nan 0.000 0.404 246 T N 1.761 116.266 114.554 -0.083 0.000 2.723 246 T HA 0.394 4.745 4.350 0.001 0.000 0.297 246 T C 0.595 175.235 174.700 -0.100 0.000 0.925 246 T CA 0.211 62.272 62.100 -0.065 0.000 1.030 246 T CB 1.224 70.105 68.868 0.022 0.000 0.905 246 T HN 0.757 nan 8.240 nan 0.000 0.502 247 E N 1.976 122.066 120.200 -0.183 0.000 3.275 247 E HA 0.121 4.472 4.350 0.001 0.000 0.182 247 E C 1.043 177.637 176.600 -0.010 0.000 1.217 247 E CA -0.330 55.921 56.400 -0.249 0.000 1.276 247 E CB 0.091 29.396 29.700 -0.659 0.000 1.980 247 E HN 0.724 nan 8.360 nan 0.000 0.516 248 W N 1.385 122.689 121.300 0.007 0.000 2.298 248 W HA -0.203 4.458 4.660 0.001 0.000 0.328 248 W C 2.179 178.713 176.519 0.025 0.000 1.259 248 W CA 0.595 57.949 57.345 0.015 0.000 1.251 248 W CB -0.881 28.584 29.460 0.009 0.000 1.161 248 W HN 0.403 nan 8.180 nan 0.000 0.466 249 G N 1.237 110.208 108.800 0.285 0.000 2.766 249 G HA2 -0.328 3.633 3.960 0.001 0.000 0.222 249 G HA3 -0.328 3.633 3.960 0.001 0.000 0.222 249 G C -0.854 174.169 174.900 0.205 0.000 1.225 249 G CA 2.042 47.268 45.100 0.209 0.000 0.784 249 G HN 0.179 nan 8.290 nan 0.000 0.631 250 P HA -0.048 nan 4.420 nan 0.000 0.215 250 P C 2.264 179.481 177.300 -0.140 0.000 1.157 250 P CA 2.245 65.360 63.100 0.025 0.000 0.868 250 P CB -0.332 31.346 31.700 -0.037 0.000 0.788 251 A N 0.006 122.820 122.820 -0.010 0.000 1.859 251 A HA -0.285 4.036 4.320 0.001 0.000 0.217 251 A C 2.468 180.064 177.584 0.020 0.000 1.198 251 A CA 2.690 54.734 52.037 0.012 0.000 0.629 251 A CB -1.358 17.742 19.000 0.167 0.000 0.830 251 A HN 0.038 nan 8.150 nan 0.000 0.446 252 R N -0.259 120.296 120.500 0.091 0.000 2.070 252 R HA -0.038 4.303 4.340 0.001 0.000 0.233 252 R C 2.221 178.593 176.300 0.119 0.000 1.137 252 R CA 2.180 58.329 56.100 0.082 0.000 0.945 252 R CB -1.399 28.955 30.300 0.090 0.000 0.845 252 R HN 0.388 nan 8.270 nan 0.000 0.430 253 G N -0.369 108.534 108.800 0.172 0.000 2.442 253 G HA2 -0.207 3.754 3.960 0.001 0.000 0.219 253 G HA3 -0.207 3.754 3.960 0.001 0.000 0.219 253 G C 1.445 176.480 174.900 0.225 0.000 1.141 253 G CA 1.013 46.288 45.100 0.291 0.000 0.763 253 G HN 0.254 nan 8.290 nan 0.000 0.554 254 V N 1.355 121.221 119.914 -0.079 0.000 2.270 254 V HA -0.080 4.041 4.120 0.001 0.000 0.245 254 V C 3.311 179.376 176.094 -0.048 0.000 1.043 254 V CA 1.983 64.134 62.300 -0.248 0.000 1.014 254 V CB -0.737 30.777 31.823 -0.515 0.000 0.645 254 V HN 0.457 nan 8.190 nan 0.000 0.447 255 A N -1.318 121.492 122.820 -0.018 0.000 2.024 255 A HA -0.299 4.022 4.320 0.001 0.000 0.220 255 A C 2.129 179.760 177.584 0.078 0.000 1.164 255 A CA 2.057 54.099 52.037 0.009 0.000 0.643 255 A CB -0.952 18.041 19.000 -0.011 0.000 0.806 255 A HN 0.803 nan 8.150 nan 0.000 0.451 256 H N -1.222 117.849 119.070 0.001 0.000 2.428 256 H HA 0.043 4.601 4.556 0.003 0.000 0.296 256 H C 1.968 177.314 175.328 0.029 0.000 1.062 256 H CA 1.210 57.269 56.048 0.018 0.000 1.350 256 H CB -0.063 29.730 29.762 0.051 0.000 1.403 256 H HN 0.461 nan 8.280 nan 0.000 0.533 257 M N 0.259 119.880 119.600 0.036 0.000 2.254 257 M HA -0.112 4.369 4.480 0.001 0.000 0.265 257 M C 2.280 178.590 176.300 0.018 0.000 1.066 257 M CA 0.710 55.998 55.300 -0.019 0.000 1.123 257 M CB 0.273 32.894 32.600 0.035 0.000 1.388 257 M HN 0.168 nan 8.290 nan 0.000 0.425 258 V N -0.071 119.858 119.914 0.025 0.000 2.307 258 V HA -0.235 3.886 4.120 0.001 0.000 0.245 258 V C 2.081 178.165 176.094 -0.017 0.000 1.045 258 V CA 2.009 64.313 62.300 0.007 0.000 1.024 258 V CB -0.988 30.833 31.823 -0.003 0.000 0.651 258 V HN 0.477 nan 8.190 nan 0.000 0.449 259 E N 0.784 120.966 120.200 -0.031 0.000 2.049 259 E HA -0.281 4.070 4.350 0.001 0.000 0.198 259 E C 2.242 178.799 176.600 -0.071 0.000 1.007 259 E CA 1.768 58.088 56.400 -0.133 0.000 0.809 259 E CB -0.377 29.255 29.700 -0.113 0.000 0.749 259 E HN 0.553 nan 8.360 nan 0.000 0.450 260 A N 0.588 123.428 122.820 0.032 0.000 1.978 260 A HA -0.170 4.151 4.320 0.001 0.000 0.220 260 A C 2.127 179.748 177.584 0.062 0.000 1.170 260 A CA 1.238 53.315 52.037 0.066 0.000 0.636 260 A CB -0.553 18.486 19.000 0.065 0.000 0.810 260 A HN 0.335 nan 8.150 nan 0.000 0.448 261 I N -0.629 119.965 120.570 0.041 0.000 2.141 261 I HA -0.223 3.947 4.170 0.001 0.000 0.236 261 I C 2.396 178.554 176.117 0.069 0.000 1.071 261 I CA 1.183 62.512 61.300 0.047 0.000 1.345 261 I CB -0.476 37.547 38.000 0.037 0.000 1.066 261 I HN 0.280 nan 8.210 nan 0.000 0.406 262 L N -0.103 121.156 121.223 0.059 0.000 2.079 262 L HA -0.265 4.076 4.340 0.001 0.000 0.210 262 L C 2.285 179.292 176.870 0.228 0.000 1.081 262 L CA 1.639 56.540 54.840 0.103 0.000 0.752 262 L CB -0.785 41.309 42.059 0.059 0.000 0.896 262 L HN 0.397 nan 8.230 nan 0.000 0.433 263 H N -1.382 117.707 119.070 0.032 0.000 2.553 263 H HA -0.033 4.523 4.556 0.001 0.000 0.265 263 H C 0.010 175.355 175.328 0.028 0.000 0.964 263 H CA -0.051 56.014 56.048 0.028 0.000 1.156 263 H CB 0.358 30.138 29.762 0.030 0.000 1.411 263 H HN 0.253 nan 8.280 nan 0.000 0.558 264 D N 1.297 121.786 120.400 0.148 0.000 3.082 264 D HA -0.157 4.484 4.640 0.001 0.000 0.234 264 D C 1.147 177.496 176.300 0.082 0.000 1.159 264 D CA 0.919 54.972 54.000 0.088 0.000 0.875 264 D CB -0.634 40.204 40.800 0.063 0.000 0.946 264 D HN 0.523 nan 8.370 nan 0.000 0.411 265 T N -0.396 114.212 114.554 0.090 0.000 3.015 265 T HA 0.376 4.727 4.350 0.001 0.000 0.250 265 T C 1.947 176.686 174.700 0.065 0.000 1.057 265 T CA 0.749 62.899 62.100 0.084 0.000 1.066 265 T CB 0.356 69.288 68.868 0.105 0.000 0.959 265 T HN 1.350 nan 8.240 nan 0.000 0.488 266 G N 1.684 110.519 108.800 0.058 0.000 2.179 266 G HA2 -0.302 3.659 3.960 0.001 0.000 0.257 266 G HA3 -0.302 3.659 3.960 0.001 0.000 0.257 266 G C -0.171 174.764 174.900 0.058 0.000 1.010 266 G CA 0.430 45.561 45.100 0.051 0.000 0.736 266 G HN 0.909 nan 8.290 nan 0.000 0.513 267 E N -0.251 119.989 120.200 0.066 0.000 2.452 267 E HA 0.314 4.665 4.350 0.001 0.000 0.261 267 E C 0.344 176.984 176.600 0.067 0.000 0.987 267 E CA -0.235 56.210 56.400 0.075 0.000 0.926 267 E CB 0.517 30.275 29.700 0.097 0.000 0.934 267 E HN 0.167 nan 8.360 nan 0.000 0.452 268 V N 7.003 126.973 119.914 0.093 0.000 2.318 268 V HA 0.298 4.419 4.120 0.001 0.000 0.271 268 V C 0.012 176.181 176.094 0.126 0.000 1.030 268 V CA -0.301 62.074 62.300 0.126 0.000 0.844 268 V CB 0.193 32.143 31.823 0.212 0.000 1.015 268 V HN 0.546 nan 8.190 nan 0.000 0.460 269 L N 6.353 127.606 121.223 0.050 0.000 2.283 269 L HA 0.658 4.998 4.340 0.001 0.000 0.259 269 L C -2.644 174.198 176.870 -0.047 0.000 1.027 269 L CA -2.251 52.590 54.840 0.002 0.000 0.828 269 L CB 2.753 44.758 42.059 -0.090 0.000 1.380 269 L HN 0.329 nan 8.230 nan 0.000 0.425 270 P HA 0.403 nan 4.420 nan 0.000 0.282 270 P C -1.396 175.793 177.300 -0.186 0.000 1.262 270 P CA -0.170 62.833 63.100 -0.162 0.000 0.773 270 P CB 1.271 32.870 31.700 -0.168 0.000 0.879 271 A N 2.231 124.942 122.820 -0.181 0.000 2.589 271 A HA 0.537 4.858 4.320 0.001 0.000 0.296 271 A C -0.412 177.070 177.584 -0.170 0.000 1.062 271 A CA -0.609 51.323 52.037 -0.175 0.000 0.686 271 A CB 1.063 19.988 19.000 -0.124 0.000 1.282 271 A HN 0.328 nan 8.150 nan 0.000 0.404 272 S N 0.653 116.266 115.700 -0.145 0.000 2.498 272 S HA 0.477 4.947 4.470 0.001 0.000 0.281 272 S C 0.098 174.601 174.600 -0.161 0.000 1.265 272 S CA 0.410 58.524 58.200 -0.143 0.000 1.071 272 S CB -0.770 62.387 63.200 -0.072 0.000 0.894 272 S HN 1.990 nan 8.310 nan 0.000 0.491 273 V N 2.594 122.367 119.914 -0.235 0.000 3.078 273 V HA 0.708 4.829 4.120 0.001 0.000 0.311 273 V C -0.567 175.339 176.094 -0.314 0.000 1.138 273 V CA -1.508 60.643 62.300 -0.249 0.000 1.007 273 V CB 1.636 33.320 31.823 -0.233 0.000 1.045 273 V HN 0.704 nan 8.190 nan 0.000 0.432 274 K N 2.697 122.882 120.400 -0.359 0.000 2.412 274 K HA 0.389 4.710 4.320 0.001 0.000 0.284 274 K C -0.552 175.858 176.600 -0.317 0.000 1.046 274 K CA 0.128 56.193 56.287 -0.370 0.000 0.999 274 K CB -0.478 31.666 32.500 -0.594 0.000 0.941 274 K HN 0.760 nan 8.250 nan 0.000 0.474 275 L N 4.196 125.260 121.223 -0.265 0.000 2.399 275 L HA 0.282 4.622 4.340 0.001 0.000 0.266 275 L C 0.706 177.517 176.870 -0.098 0.000 1.114 275 L CA -0.031 54.693 54.840 -0.194 0.000 0.804 275 L CB 0.935 42.866 42.059 -0.213 0.000 1.146 275 L HN 0.784 nan 8.230 nan 0.000 0.451 276 E N 0.665 120.832 120.200 -0.055 0.000 2.858 276 E HA 0.217 4.567 4.350 0.001 0.000 0.195 276 E C 0.639 177.240 176.600 0.001 0.000 0.952 276 E CA 0.356 56.743 56.400 -0.022 0.000 1.294 276 E CB 1.348 31.027 29.700 -0.035 0.000 1.048 276 E HN 1.021 nan 8.360 nan 0.000 0.485 277 G N 1.103 109.915 108.800 0.020 0.000 3.685 277 G HA2 -0.153 3.808 3.960 0.001 0.000 0.215 277 G HA3 -0.153 3.808 3.960 0.001 0.000 0.215 277 G C -0.208 174.720 174.900 0.047 0.000 0.987 277 G CA -0.797 44.317 45.100 0.023 0.000 0.884 277 G HN 0.084 nan 8.290 nan 0.000 0.406 278 E N 0.326 120.565 120.200 0.065 0.000 2.829 278 E HA 0.292 4.642 4.350 0.001 0.000 0.264 278 E C 0.556 177.368 176.600 0.352 0.000 0.922 278 E CA 0.620 57.105 56.400 0.143 0.000 0.960 278 E CB -0.411 29.430 29.700 0.234 0.000 0.918 278 E HN 0.506 nan 8.360 nan 0.000 0.497 279 F N 0.195 120.165 119.950 0.032 0.000 3.006 279 F HA -0.280 4.244 4.527 -0.004 0.000 0.289 279 F C 1.184 176.954 175.800 -0.050 0.000 0.772 279 F CA 0.961 59.014 58.000 0.088 0.000 1.162 279 F CB -1.825 37.325 39.000 0.249 0.000 1.382 279 F HN 0.899 nan 8.300 nan 0.000 0.406 283 E N 1.708 122.005 120.200 0.163 0.000 2.446 283 E HA 0.269 4.620 4.350 0.001 0.000 0.267 283 E C -0.748 175.903 176.600 0.084 0.000 0.955 283 E CA -0.896 55.556 56.400 0.085 0.000 0.842 283 E CB 1.775 31.506 29.700 0.051 0.000 1.504 283 E HN 0.588 nan 8.360 nan 0.000 0.438 284 D N 0.071 120.503 120.400 0.053 0.000 2.704 284 D HA -0.186 4.455 4.640 0.001 0.000 0.232 284 D C -0.892 175.442 176.300 0.057 0.000 1.183 284 D CA 1.890 55.923 54.000 0.055 0.000 0.647 284 D CB -0.757 40.086 40.800 0.072 0.000 1.013 284 D HN 0.586 nan 8.370 nan 0.000 0.415 285 T N -1.594 112.974 114.554 0.023 0.000 2.649 285 T HA 0.744 5.095 4.350 0.001 0.000 0.305 285 T C -2.107 172.555 174.700 -0.062 0.000 1.409 285 T CA 0.304 62.424 62.100 0.033 0.000 1.021 285 T CB 1.333 70.287 68.868 0.145 0.000 1.726 285 T HN 0.873 nan 8.240 nan 0.000 0.475 286 A N 1.338 124.146 122.820 -0.020 0.000 2.562 286 A HA 0.668 4.989 4.320 0.001 0.000 0.305 286 A C -1.526 176.046 177.584 -0.021 0.000 1.059 286 A CA -0.540 51.394 52.037 -0.173 0.000 0.835 286 A CB 0.040 18.946 19.000 -0.156 0.000 1.299 286 A HN 1.694 nan 8.150 nan 0.000 0.392 287 F N -0.189 119.658 119.950 -0.171 0.000 2.807 287 F HA 0.726 5.256 4.527 0.005 0.000 0.316 287 F C 0.366 176.031 175.800 -0.225 0.000 1.162 287 F CA -0.617 57.271 58.000 -0.186 0.000 0.910 287 F CB 0.489 39.362 39.000 -0.211 0.000 1.314 287 F HN 1.097 nan 8.300 nan 0.000 0.454 288 G N 1.409 110.223 108.800 0.023 0.000 2.192 288 G HA2 0.473 4.434 3.960 0.001 0.000 0.258 288 G HA3 0.473 4.434 3.960 0.001 0.000 0.258 288 G C -0.485 174.299 174.900 -0.193 0.000 1.185 288 G CA 0.326 45.354 45.100 -0.120 0.000 0.976 288 G HN 1.352 nan 8.290 nan 0.000 0.446 289 V N 1.046 120.768 119.914 -0.319 0.000 3.113 289 V HA 0.782 4.903 4.120 0.001 0.000 0.316 289 V C -2.600 173.299 176.094 -0.326 0.000 1.125 289 V CA -3.175 58.880 62.300 -0.409 0.000 1.026 289 V CB 2.183 33.752 31.823 -0.423 0.000 1.080 289 V HN 0.436 nan 8.190 nan 0.000 0.444 290 P HA 0.411 nan 4.420 nan 0.000 0.271 290 P C -0.937 176.324 177.300 -0.066 0.000 1.216 290 P CA 0.105 63.030 63.100 -0.292 0.000 0.771 290 P CB 0.895 32.254 31.700 -0.568 0.000 0.864 291 V N 2.875 122.783 119.914 -0.011 0.000 2.808 291 V HA 0.303 4.424 4.120 0.001 0.000 0.308 291 V C -0.364 175.751 176.094 0.035 0.000 1.099 291 V CA -0.554 61.743 62.300 -0.003 0.000 0.920 291 V CB 2.402 34.192 31.823 -0.055 0.000 1.014 291 V HN 0.394 nan 8.190 nan 0.000 0.425 292 S N 5.454 121.179 115.700 0.042 0.000 2.457 292 S HA 0.739 5.210 4.470 0.001 0.000 0.289 292 S C -0.503 174.112 174.600 0.026 0.000 1.163 292 S CA -0.538 57.691 58.200 0.047 0.000 1.078 292 S CB 0.964 64.198 63.200 0.056 0.000 0.987 292 S HN 0.508 nan 8.310 nan 0.000 0.482 293 L N 2.937 124.176 121.223 0.027 0.000 2.307 293 L HA 0.826 5.166 4.340 0.001 0.000 0.284 293 L C 0.783 177.673 176.870 0.034 0.000 1.023 293 L CA -0.186 54.666 54.840 0.021 0.000 0.810 293 L CB 1.546 43.611 42.059 0.009 0.000 1.231 293 L HN 0.893 nan 8.230 nan 0.000 0.423 294 G N -0.186 108.633 108.800 0.032 0.000 2.664 294 G HA2 0.213 4.173 3.960 0.001 0.000 0.303 294 G HA3 0.213 4.173 3.960 0.001 0.000 0.303 294 G C 0.376 175.300 174.900 0.040 0.000 1.243 294 G CA 0.302 45.427 45.100 0.041 0.000 0.826 294 G HN 0.486 nan 8.290 nan 0.000 0.498 295 S N -0.222 115.503 115.700 0.041 0.000 2.465 295 S HA -0.076 4.395 4.470 0.001 0.000 0.241 295 S C 0.985 175.604 174.600 0.032 0.000 1.000 295 S CA 1.357 59.582 58.200 0.041 0.000 0.964 295 S CB -0.079 63.144 63.200 0.037 0.000 0.763 295 S HN 0.351 nan 8.310 nan 0.000 0.512 296 N N 1.461 120.175 118.700 0.022 0.000 2.389 296 N HA 0.344 5.085 4.740 0.001 0.000 0.260 296 N C 1.221 176.733 175.510 0.003 0.000 1.191 296 N CA 0.536 53.593 53.050 0.011 0.000 0.885 296 N CB 0.325 38.816 38.487 0.006 0.000 1.162 296 N HN 0.499 nan 8.380 nan 0.000 0.512 297 G N 0.824 109.630 108.800 0.010 0.000 2.665 297 G HA2 -0.350 3.610 3.960 0.001 0.000 0.326 297 G HA3 -0.350 3.610 3.960 0.001 0.000 0.326 297 G C 0.168 175.065 174.900 -0.006 0.000 1.231 297 G CA 0.483 45.584 45.100 0.002 0.000 0.992 297 G HN 0.494 nan 8.290 nan 0.000 0.549 298 V N 3.030 122.930 119.914 -0.023 0.000 2.421 298 V HA 0.495 4.616 4.120 0.001 0.000 0.271 298 V C 0.718 176.802 176.094 -0.017 0.000 1.031 298 V CA 0.070 62.354 62.300 -0.027 0.000 1.032 298 V CB 0.615 32.406 31.823 -0.053 0.000 1.009 298 V HN 0.603 nan 8.190 nan 0.000 0.477 302 I N 3.771 124.346 120.570 0.008 0.000 2.322 302 I HA 0.176 4.347 4.170 0.001 0.000 0.292 302 I C -0.044 176.111 176.117 0.064 0.000 1.060 302 I CA -0.760 60.557 61.300 0.028 0.000 1.309 302 I CB 1.030 39.042 38.000 0.020 0.000 1.415 302 I HN 0.265 nan 8.210 nan 0.000 0.492 303 V N 6.808 126.794 119.914 0.121 0.000 2.427 303 V HA 0.087 4.207 4.120 0.001 0.000 0.268 303 V C 0.471 176.680 176.094 0.192 0.000 1.046 303 V CA -0.535 61.892 62.300 0.212 0.000 0.970 303 V CB 0.208 32.288 31.823 0.429 0.000 1.001 303 V HN 0.670 nan 8.190 nan 0.000 0.476 304 E N 5.365 125.577 120.200 0.019 0.000 1.963 304 E HA 0.172 4.523 4.350 0.001 0.000 0.274 304 E C -0.937 175.670 176.600 0.011 0.000 1.061 304 E CA -0.441 55.707 56.400 -0.419 0.000 0.847 304 E CB 0.593 29.863 29.700 -0.717 0.000 1.083 304 E HN 0.605 nan 8.360 nan 0.000 0.402 305 W N 1.404 122.692 121.300 -0.020 0.000 2.184 305 W HA 0.110 4.770 4.660 0.001 0.000 0.338 305 W C 0.606 177.148 176.519 0.039 0.000 1.257 305 W CA -1.136 56.240 57.345 0.052 0.000 1.243 305 W CB -0.068 29.477 29.460 0.142 0.000 1.122 305 W HN 0.375 nan 8.180 nan 0.000 0.585 306 D N 1.992 122.551 120.400 0.265 0.000 2.348 306 D HA 0.215 4.856 4.640 0.001 0.000 0.259 306 D C -0.305 176.134 176.300 0.233 0.000 1.296 306 D CA 0.237 54.343 54.000 0.177 0.000 0.931 306 D CB 0.033 40.897 40.800 0.107 0.000 1.067 306 D HN 0.103 nan 8.370 nan 0.000 0.503 307 L N 2.798 124.168 121.223 0.244 0.000 2.379 307 L HA 0.336 4.677 4.340 0.001 0.000 0.269 307 L C 0.880 177.858 176.870 0.179 0.000 1.084 307 L CA -1.139 53.843 54.840 0.236 0.000 0.802 307 L CB 1.018 43.224 42.059 0.246 0.000 1.175 307 L HN 0.429 nan 8.230 nan 0.000 0.448 308 D N -0.381 120.127 120.400 0.181 0.000 2.433 308 D HA 0.017 4.658 4.640 0.001 0.000 0.255 308 D C 0.323 176.712 176.300 0.149 0.000 1.226 308 D CA -0.415 53.681 54.000 0.160 0.000 1.015 308 D CB 0.602 41.509 40.800 0.178 0.000 1.091 308 D HN 0.401 nan 8.370 nan 0.000 0.527 309 D N -1.330 119.153 120.400 0.139 0.000 2.104 309 D HA -0.187 4.453 4.640 0.001 0.000 0.194 309 D C 1.556 177.941 176.300 0.141 0.000 0.994 309 D CA 1.299 55.372 54.000 0.122 0.000 0.830 309 D CB -0.597 40.267 40.800 0.107 0.000 0.959 309 D HN 0.494 nan 8.370 nan 0.000 0.452 310 Y N 1.771 122.100 120.300 0.049 0.000 2.036 310 Y HA -0.245 4.306 4.550 0.003 0.000 0.273 310 Y C 2.069 177.991 175.900 0.036 0.000 1.135 310 Y CA 2.059 60.179 58.100 0.033 0.000 1.106 310 Y CB -0.623 37.852 38.460 0.025 0.000 0.976 310 Y HN -0.031 nan 8.280 nan 0.000 0.483 311 E N -0.077 120.052 120.200 -0.119 0.000 2.219 311 E HA -0.302 4.049 4.350 0.001 0.000 0.198 311 E C 2.259 178.792 176.600 -0.111 0.000 0.998 311 E CA 1.435 57.717 56.400 -0.196 0.000 0.818 311 E CB -0.242 29.485 29.700 0.045 0.000 0.741 311 E HN 0.637 nan 8.360 nan 0.000 0.477 312 Q N 0.306 120.104 119.800 -0.003 0.000 2.084 312 Q HA -0.218 4.123 4.340 0.001 0.000 0.202 312 Q C 1.693 177.696 176.000 0.006 0.000 0.978 312 Q CA 1.715 57.548 55.803 0.050 0.000 0.844 312 Q CB 0.066 28.856 28.738 0.088 0.000 0.898 312 Q HN 0.203 nan 8.270 nan 0.000 0.426 313 D N -0.214 120.156 120.400 -0.049 0.000 2.085 313 D HA -0.140 4.501 4.640 0.001 0.000 0.199 313 D C 1.858 178.075 176.300 -0.139 0.000 0.981 313 D CA 0.866 54.829 54.000 -0.062 0.000 0.834 313 D CB -0.186 40.583 40.800 -0.052 0.000 0.992 313 D HN 0.189 nan 8.370 nan 0.000 0.457 314 L N 0.040 121.112 121.223 -0.252 0.000 2.085 314 L HA -0.281 4.060 4.340 0.001 0.000 0.218 314 L C 2.635 179.322 176.870 -0.304 0.000 1.080 314 L CA 1.714 56.372 54.840 -0.304 0.000 0.776 314 L CB -0.395 41.411 42.059 -0.421 0.000 0.891 314 L HN 0.316 nan 8.230 nan 0.000 0.437 315 M N -1.460 117.970 119.600 -0.284 0.000 2.200 315 M HA -0.140 4.341 4.480 0.001 0.000 0.265 315 M C 2.201 178.213 176.300 -0.479 0.000 1.066 315 M CA 1.702 56.752 55.300 -0.417 0.000 1.127 315 M CB 0.001 32.453 32.600 -0.247 0.000 1.379 315 M HN 0.280 nan 8.290 nan 0.000 0.420 316 A N 0.203 122.913 122.820 -0.185 0.000 1.929 316 A HA -0.153 4.168 4.320 0.001 0.000 0.216 316 A C 1.630 179.131 177.584 -0.139 0.000 1.176 316 A CA 1.812 53.833 52.037 -0.028 0.000 0.628 316 A CB -0.776 18.317 19.000 0.155 0.000 0.816 316 A HN 0.475 nan 8.150 nan 0.000 0.444 317 D N 0.356 120.657 120.400 -0.165 0.000 2.120 317 D HA -0.154 4.486 4.640 0.001 0.000 0.191 317 D C 2.320 178.482 176.300 -0.229 0.000 0.994 317 D CA 2.034 55.937 54.000 -0.163 0.000 0.838 317 D CB -0.607 40.093 40.800 -0.168 0.000 0.976 317 D HN 0.358 nan 8.370 nan 0.000 0.447 318 A N 0.909 123.520 122.820 -0.347 0.000 1.917 318 A HA -0.140 4.181 4.320 0.001 0.000 0.219 318 A C 2.304 179.593 177.584 -0.493 0.000 1.182 318 A CA 2.898 54.675 52.037 -0.434 0.000 0.633 318 A CB -0.946 17.698 19.000 -0.593 0.000 0.819 318 A HN 0.283 nan 8.150 nan 0.000 0.448 319 A N -0.249 122.181 122.820 -0.650 0.000 1.859 319 A HA -0.266 4.055 4.320 0.001 0.000 0.217 319 A C 2.057 179.558 177.584 -0.139 0.000 1.198 319 A CA 2.164 53.925 52.037 -0.459 0.000 0.629 319 A CB -0.755 17.811 19.000 -0.722 0.000 0.830 319 A HN 0.711 nan 8.150 nan 0.000 0.446 320 E N -0.158 119.981 120.200 -0.102 0.000 2.023 320 E HA -0.276 4.075 4.350 0.001 0.000 0.196 320 E C 2.042 178.624 176.600 -0.030 0.000 1.003 320 E CA 1.746 58.134 56.400 -0.021 0.000 0.809 320 E CB -0.222 29.471 29.700 -0.012 0.000 0.755 320 E HN 0.585 nan 8.360 nan 0.000 0.449 321 K N 0.046 120.404 120.400 -0.070 0.000 1.986 321 K HA -0.254 4.067 4.320 0.001 0.000 0.230 321 K C 2.095 178.681 176.600 -0.022 0.000 1.048 321 K CA 2.115 58.368 56.287 -0.056 0.000 1.008 321 K CB -0.495 31.950 32.500 -0.092 0.000 0.737 321 K HN 0.174 nan 8.250 nan 0.000 0.447 322 L N 1.415 122.618 121.223 -0.033 0.000 2.151 322 L HA -0.204 4.137 4.340 0.001 0.000 0.215 322 L C 2.639 179.559 176.870 0.084 0.000 1.084 322 L CA 1.914 56.771 54.840 0.028 0.000 0.764 322 L CB -1.425 40.658 42.059 0.039 0.000 0.891 322 L HN 0.470 nan 8.230 nan 0.000 0.435 323 S N -1.155 114.587 115.700 0.071 0.000 2.357 323 S HA -0.132 4.338 4.470 0.001 0.000 0.221 323 S C 1.617 176.283 174.600 0.110 0.000 1.031 323 S CA 1.046 59.308 58.200 0.104 0.000 0.982 323 S CB 0.003 63.256 63.200 0.088 0.000 0.853 323 S HN 0.438 nan 8.310 nan 0.000 0.458 324 D N 1.287 121.726 120.400 0.064 0.000 2.092 324 D HA -0.105 4.536 4.640 0.001 0.000 0.193 324 D C 2.331 178.658 176.300 0.044 0.000 0.994 324 D CA 1.049 55.076 54.000 0.045 0.000 0.828 324 D CB -0.605 40.206 40.800 0.019 0.000 0.963 324 D HN 0.458 nan 8.370 nan 0.000 0.450 325 Q N -0.237 119.589 119.800 0.043 0.000 2.047 325 Q HA -0.248 4.093 4.340 0.001 0.000 0.211 325 Q C 2.280 178.312 176.000 0.054 0.000 1.005 325 Q CA 1.570 57.395 55.803 0.037 0.000 0.866 325 Q CB -0.773 27.993 28.738 0.046 0.000 0.938 325 Q HN 0.472 nan 8.270 nan 0.000 0.414 326 Y N 1.601 121.903 120.300 0.004 0.000 2.224 326 Y HA -0.223 4.330 4.550 0.005 0.000 0.289 326 Y C 1.973 177.874 175.900 0.001 0.000 1.146 326 Y CA 1.895 60.000 58.100 0.008 0.000 1.182 326 Y CB -0.168 38.314 38.460 0.038 0.000 0.983 326 Y HN 0.129 nan 8.280 nan 0.000 0.524 327 D N 0.048 120.477 120.400 0.047 0.000 2.183 327 D HA -0.169 4.472 4.640 0.001 0.000 0.203 327 D C 2.011 178.258 176.300 -0.088 0.000 0.969 327 D CA 1.063 55.056 54.000 -0.013 0.000 0.842 327 D CB -0.213 40.622 40.800 0.058 0.000 0.957 327 D HN 0.375 nan 8.370 nan 0.000 0.484 328 K N 0.328 120.683 120.400 -0.075 0.000 2.362 328 K HA -0.063 4.258 4.320 0.001 0.000 0.200 328 K C 1.597 178.127 176.600 -0.116 0.000 1.046 328 K CA 0.797 57.039 56.287 -0.074 0.000 0.952 328 K CB -0.123 32.347 32.500 -0.049 0.000 0.753 328 K HN 0.350 nan 8.250 nan 0.000 0.466 329 I N -2.026 118.428 120.570 -0.193 0.000 3.816 329 I HA 0.198 4.369 4.170 0.001 0.000 0.334 329 I C -0.227 175.714 176.117 -0.293 0.000 1.551 329 I CA -0.631 60.532 61.300 -0.228 0.000 1.153 329 I CB 0.120 37.967 38.000 -0.256 0.000 1.197 329 I HN 0.029 nan 8.210 nan 0.000 0.439 330 S N 0.000 115.554 115.700 -0.243 0.000 2.498 330 S HA 0.000 4.471 4.470 0.001 0.000 0.327 330 S CA 0.000 58.069 58.200 -0.218 0.000 1.107 330 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517