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 3opd_1_B DATA FIRST_RESID 0 DATA SEQUENCE GMTETFAFQA EINQLMSLII NTFYSNKEIF LRELISNSSD ACDKIRYQSL DATA SEQUENCE TNQSVLGDEP HLRIRVIPDR VNKTLTVEDS GIGMTKADLV NNLGTIARSG DATA SEQUENCE TKSFMEALEA GGDMSMIGQF GVGFYSAYLV ADRVTVVSKN NEDDAYTWES DATA SEQUENCE SAGGTFTVTS TPXXXXKRGT RIVLHLKEDQ QEYLEERRLK DLIKKHSEFI DATA SEQUENCE GYDIELMVE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.897 174.900 -0.006 0.000 0.946 0 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 1 M N 0.852 120.455 119.600 0.005 0.000 2.227 1 M HA 0.671 5.152 4.480 0.001 0.000 0.349 1 M C 0.554 176.870 176.300 0.028 0.000 1.443 1 M CA 0.006 55.314 55.300 0.015 0.000 1.110 1 M CB -0.697 31.915 32.600 0.019 0.000 1.773 1 M HN 0.695 nan 8.290 nan 0.000 0.463 2 T N 3.030 117.589 114.554 0.009 0.000 2.856 2 T HA 0.516 4.867 4.350 0.001 0.000 0.292 2 T C -0.285 174.403 174.700 -0.020 0.000 0.980 2 T CA -0.304 61.796 62.100 0.001 0.000 1.091 2 T CB 0.506 69.364 68.868 -0.017 0.000 0.936 2 T HN 0.793 nan 8.240 nan 0.000 0.503 3 E N 1.699 121.878 120.200 -0.036 0.000 2.216 3 E HA 0.311 4.661 4.350 0.001 0.000 0.260 3 E C -0.771 175.728 176.600 -0.168 0.000 0.880 3 E CA -0.539 55.813 56.400 -0.080 0.000 0.765 3 E CB 1.265 30.933 29.700 -0.053 0.000 1.174 3 E HN 0.507 nan 8.360 nan 0.000 0.417 4 T N 2.109 116.543 114.554 -0.200 0.000 2.845 4 T HA 0.615 4.965 4.350 0.001 0.000 0.288 4 T C -0.339 174.118 174.700 -0.404 0.000 0.980 4 T CA -0.243 61.674 62.100 -0.305 0.000 1.071 4 T CB 0.547 69.284 68.868 -0.218 0.000 0.941 4 T HN 0.335 nan 8.240 nan 0.000 0.487 5 F N -0.284 119.245 119.950 -0.700 0.000 2.601 5 F HA 0.855 5.382 4.527 0.001 0.000 0.309 5 F C -0.119 175.230 175.800 -0.751 0.000 1.089 5 F CA -2.208 55.361 58.000 -0.718 0.000 0.940 5 F CB 0.528 39.077 39.000 -0.752 0.000 1.273 5 F HN 0.997 nan 8.300 nan 0.000 0.450 6 A N 1.648 124.264 122.820 -0.341 0.000 2.363 6 A HA 0.713 5.033 4.320 0.001 0.000 0.270 6 A C -0.632 176.987 177.584 0.058 0.000 1.121 6 A CA -0.330 51.628 52.037 -0.133 0.000 0.800 6 A CB -0.160 18.818 19.000 -0.037 0.000 1.052 6 A HN 0.999 nan 8.150 nan 0.000 0.493 7 F N 1.362 121.462 119.950 0.251 0.000 2.538 7 F HA 0.126 4.654 4.527 0.001 0.000 0.371 7 F C 1.407 177.285 175.800 0.131 0.000 1.087 7 F CA 0.728 58.889 58.000 0.269 0.000 1.250 7 F CB 0.580 39.682 39.000 0.170 0.000 1.110 7 F HN 0.608 nan 8.300 nan 0.000 0.570 8 Q N 1.814 121.803 119.800 0.316 0.000 2.432 8 Q HA 0.148 4.489 4.340 0.001 0.000 0.264 8 Q C 1.359 177.429 176.000 0.117 0.000 1.035 8 Q CA 0.194 56.099 55.803 0.170 0.000 0.908 8 Q CB 0.857 29.678 28.738 0.138 0.000 1.280 8 Q HN 0.907 nan 8.270 nan 0.000 0.455 9 A N 2.831 125.690 122.820 0.065 0.000 1.909 9 A HA -0.379 3.941 4.320 0.001 0.000 0.221 9 A C 2.172 179.750 177.584 -0.011 0.000 1.223 9 A CA 2.731 54.783 52.037 0.025 0.000 0.658 9 A CB -1.499 17.509 19.000 0.013 0.000 0.831 9 A HN 0.959 nan 8.150 nan 0.000 0.462 10 E N -0.446 119.745 120.200 -0.014 0.000 2.038 10 E HA -0.190 4.160 4.350 0.001 0.000 0.195 10 E C 1.907 178.442 176.600 -0.109 0.000 1.000 10 E CA 1.640 58.011 56.400 -0.048 0.000 0.803 10 E CB -0.863 28.823 29.700 -0.024 0.000 0.750 10 E HN 0.712 nan 8.360 nan 0.000 0.448 11 I N 0.772 121.264 120.570 -0.130 0.000 2.361 11 I HA -0.186 3.984 4.170 0.001 0.000 0.251 11 I C 2.558 178.427 176.117 -0.414 0.000 1.133 11 I CA 1.517 62.617 61.300 -0.334 0.000 1.413 11 I CB -0.148 37.654 38.000 -0.329 0.000 1.073 11 I HN 0.301 nan 8.210 nan 0.000 0.424 12 N N 0.404 118.982 118.700 -0.204 0.000 2.120 12 N HA -0.258 4.482 4.740 0.001 0.000 0.188 12 N C 1.901 177.301 175.510 -0.184 0.000 1.024 12 N CA 1.192 54.139 53.050 -0.171 0.000 0.852 12 N CB -0.012 38.470 38.487 -0.008 0.000 1.003 12 N HN 0.303 nan 8.380 nan 0.000 0.424 13 Q N -0.272 119.440 119.800 -0.147 0.000 2.046 13 Q HA -0.137 4.203 4.340 0.001 0.000 0.200 13 Q C 1.989 177.887 176.000 -0.170 0.000 0.975 13 Q CA 1.082 56.803 55.803 -0.136 0.000 0.836 13 Q CB -0.147 28.526 28.738 -0.108 0.000 0.896 13 Q HN 0.369 nan 8.270 nan 0.000 0.428 14 L N 0.414 121.517 121.223 -0.200 0.000 2.012 14 L HA -0.198 4.143 4.340 0.001 0.000 0.210 14 L C 2.190 178.934 176.870 -0.211 0.000 1.073 14 L CA 1.922 56.649 54.840 -0.188 0.000 0.748 14 L CB -0.409 41.536 42.059 -0.191 0.000 0.891 14 L HN 0.358 nan 8.230 nan 0.000 0.431 15 M N -1.782 117.618 119.600 -0.334 0.000 2.117 15 M HA -0.211 4.270 4.480 0.001 0.000 0.262 15 M C 2.500 178.673 176.300 -0.211 0.000 1.065 15 M CA 1.869 56.969 55.300 -0.332 0.000 1.114 15 M CB -0.481 31.793 32.600 -0.543 0.000 1.361 15 M HN 0.363 nan 8.290 nan 0.000 0.408 16 S N 0.772 116.360 115.700 -0.186 0.000 2.368 16 S HA -0.136 4.335 4.470 0.001 0.000 0.225 16 S C 1.757 176.284 174.600 -0.122 0.000 1.030 16 S CA 1.144 59.266 58.200 -0.130 0.000 0.999 16 S CB -0.229 62.904 63.200 -0.111 0.000 0.844 16 S HN 0.395 nan 8.310 nan 0.000 0.459 17 L N 1.199 122.341 121.223 -0.136 0.000 1.976 17 L HA -0.034 4.306 4.340 0.001 0.000 0.209 17 L C 2.142 178.938 176.870 -0.123 0.000 1.071 17 L CA 1.727 56.481 54.840 -0.143 0.000 0.746 17 L CB -0.432 41.530 42.059 -0.161 0.000 0.890 17 L HN 0.361 nan 8.230 nan 0.000 0.432 18 I N -0.370 120.149 120.570 -0.085 0.000 2.151 18 I HA -0.377 3.794 4.170 0.001 0.000 0.243 18 I C 2.353 178.464 176.117 -0.011 0.000 1.080 18 I CA 1.909 63.190 61.300 -0.031 0.000 1.339 18 I CB -0.338 37.678 38.000 0.027 0.000 1.039 18 I HN 0.310 nan 8.210 nan 0.000 0.409 19 I N 0.537 121.095 120.570 -0.021 0.000 2.233 19 I HA -0.233 3.938 4.170 0.001 0.000 0.243 19 I C 1.533 177.637 176.117 -0.022 0.000 1.093 19 I CA 1.710 63.012 61.300 0.004 0.000 1.380 19 I CB -0.368 37.635 38.000 0.004 0.000 1.067 19 I HN 0.250 nan 8.210 nan 0.000 0.413 20 N N -0.426 118.232 118.700 -0.071 0.000 2.398 20 N HA -0.010 4.730 4.740 0.001 0.000 0.188 20 N C 0.158 175.528 175.510 -0.233 0.000 1.122 20 N CA 0.255 53.244 53.050 -0.102 0.000 0.866 20 N CB 0.218 38.652 38.487 -0.088 0.000 0.970 20 N HN 0.349 nan 8.380 nan 0.000 0.462 21 T N -1.119 113.270 114.554 -0.275 0.000 2.823 21 T HA 0.467 4.817 4.350 0.001 0.000 0.279 21 T C -0.194 174.308 174.700 -0.330 0.000 0.998 21 T CA -1.063 60.715 62.100 -0.537 0.000 0.994 21 T CB 0.549 69.174 68.868 -0.406 0.000 0.960 21 T HN 0.026 nan 8.240 nan 0.000 0.448 22 F N 1.850 121.849 119.950 0.082 0.000 2.504 22 F HA 0.543 5.070 4.527 0.000 0.000 0.369 22 F C -0.282 175.633 175.800 0.191 0.000 1.082 22 F CA -1.336 56.728 58.000 0.106 0.000 1.216 22 F CB -0.034 39.007 39.000 0.067 0.000 1.108 22 F HN 0.593 nan 8.300 nan 0.000 0.554 23 Y N 2.678 123.077 120.300 0.166 0.000 2.354 23 Y HA 0.301 4.851 4.550 0.000 0.000 0.330 23 Y C 0.920 176.892 175.900 0.120 0.000 1.011 23 Y CA -1.416 56.758 58.100 0.123 0.000 1.099 23 Y CB 2.009 40.519 38.460 0.083 0.000 1.179 23 Y HN 0.691 nan 8.280 nan 0.000 0.442 24 S N 2.455 117.981 115.700 -0.290 0.000 2.371 24 S HA -0.120 4.351 4.470 0.001 0.000 0.224 24 S C 1.012 175.440 174.600 -0.287 0.000 1.029 24 S CA 1.268 59.339 58.200 -0.214 0.000 0.978 24 S CB -0.218 62.885 63.200 -0.161 0.000 0.833 24 S HN 0.628 nan 8.310 nan 0.000 0.466 25 N N 1.887 120.189 118.700 -0.664 0.000 3.111 25 N HA 0.232 4.973 4.740 0.001 0.000 0.302 25 N C 0.650 176.138 175.510 -0.038 0.000 1.317 25 N CA -0.101 52.731 53.050 -0.364 0.000 1.151 25 N CB -0.363 37.900 38.487 -0.372 0.000 1.456 25 N HN 0.449 nan 8.380 nan 0.000 0.547 26 K N -0.017 120.441 120.400 0.096 0.000 2.211 26 K HA -0.214 4.107 4.320 0.001 0.000 0.204 26 K C 1.448 178.211 176.600 0.272 0.000 1.047 26 K CA 1.365 57.795 56.287 0.239 0.000 0.935 26 K CB 0.084 32.696 32.500 0.187 0.000 0.728 26 K HN 0.589 nan 8.250 nan 0.000 0.452 27 E N 1.708 122.063 120.200 0.259 0.000 2.333 27 E HA -0.224 4.127 4.350 0.001 0.000 0.200 27 E C 1.743 178.315 176.600 -0.048 0.000 1.010 27 E CA 1.267 57.788 56.400 0.202 0.000 0.841 27 E CB -0.772 29.076 29.700 0.245 0.000 0.757 27 E HN 0.604 nan 8.360 nan 0.000 0.508 28 I N -0.378 120.195 120.570 0.005 0.000 2.567 28 I HA -0.173 3.997 4.170 0.001 0.000 0.257 28 I C 2.367 178.411 176.117 -0.121 0.000 1.184 28 I CA 0.893 62.142 61.300 -0.086 0.000 1.451 28 I CB -0.844 37.180 38.000 0.041 0.000 1.089 28 I HN 0.125 nan 8.210 nan 0.000 0.441 29 F N 1.466 121.346 119.950 -0.116 0.000 2.120 29 F HA -0.198 4.329 4.527 0.001 0.000 0.300 29 F C 1.967 177.686 175.800 -0.135 0.000 1.095 29 F CA 1.458 59.369 58.000 -0.147 0.000 1.249 29 F CB -1.185 37.686 39.000 -0.216 0.000 0.995 29 F HN 0.113 nan 8.300 nan 0.000 0.480 30 L N 1.146 121.504 121.223 -1.442 0.000 1.994 30 L HA -0.123 4.217 4.340 0.001 0.000 0.208 30 L C 2.898 179.543 176.870 -0.375 0.000 1.071 30 L CA 2.133 56.398 54.840 -0.959 0.000 0.745 30 L CB -1.026 40.486 42.059 -0.911 0.000 0.892 30 L HN 0.341 nan 8.230 nan 0.000 0.431 31 R N -0.764 119.580 120.500 -0.260 0.000 2.103 31 R HA -0.199 4.142 4.340 0.001 0.000 0.242 31 R C 2.038 178.330 176.300 -0.012 0.000 1.142 31 R CA 1.739 57.808 56.100 -0.052 0.000 0.960 31 R CB -0.201 30.087 30.300 -0.020 0.000 0.858 31 R HN 0.412 nan 8.270 nan 0.000 0.439 32 E N 0.835 121.002 120.200 -0.056 0.000 2.051 32 E HA -0.181 4.170 4.350 0.001 0.000 0.192 32 E C 2.170 178.758 176.600 -0.020 0.000 0.991 32 E CA 1.183 57.572 56.400 -0.018 0.000 0.799 32 E CB -0.300 29.385 29.700 -0.025 0.000 0.748 32 E HN 0.443 nan 8.360 nan 0.000 0.449 33 L N 0.429 121.624 121.223 -0.047 0.000 2.056 33 L HA -0.112 4.229 4.340 0.001 0.000 0.207 33 L C 2.579 179.426 176.870 -0.039 0.000 1.078 33 L CA 0.880 55.706 54.840 -0.024 0.000 0.749 33 L CB -0.448 41.603 42.059 -0.013 0.000 0.901 33 L HN 0.079 nan 8.230 nan 0.000 0.433 34 I N -0.910 119.624 120.570 -0.060 0.000 2.394 34 I HA -0.259 3.911 4.170 0.001 0.000 0.251 34 I C 2.828 178.898 176.117 -0.080 0.000 1.136 34 I CA 1.002 62.262 61.300 -0.065 0.000 1.425 34 I CB -0.224 37.739 38.000 -0.061 0.000 1.079 34 I HN 0.208 nan 8.210 nan 0.000 0.425 35 S N 1.208 116.876 115.700 -0.054 0.000 2.356 35 S HA -0.180 4.291 4.470 0.001 0.000 0.223 35 S C 1.892 176.457 174.600 -0.058 0.000 1.032 35 S CA 1.725 59.889 58.200 -0.059 0.000 1.005 35 S CB -0.232 62.997 63.200 0.048 0.000 0.867 35 S HN 0.397 nan 8.310 nan 0.000 0.449 36 N N 1.331 120.007 118.700 -0.040 0.000 2.104 36 N HA -0.014 4.726 4.740 0.001 0.000 0.190 36 N C 1.940 177.400 175.510 -0.084 0.000 1.024 36 N CA 1.484 54.504 53.050 -0.049 0.000 0.853 36 N CB -0.787 37.682 38.487 -0.031 0.000 1.008 36 N HN 0.350 nan 8.380 nan 0.000 0.424 37 S N -0.226 115.417 115.700 -0.094 0.000 2.368 37 S HA -0.095 4.375 4.470 0.001 0.000 0.224 37 S C 2.077 176.555 174.600 -0.203 0.000 1.029 37 S CA 1.059 59.178 58.200 -0.135 0.000 0.988 37 S CB -0.380 62.752 63.200 -0.115 0.000 0.838 37 S HN 0.377 nan 8.310 nan 0.000 0.462 38 S N 1.323 116.923 115.700 -0.166 0.000 2.368 38 S HA -0.161 4.310 4.470 0.001 0.000 0.225 38 S C 1.444 175.969 174.600 -0.124 0.000 1.030 38 S CA 1.466 59.578 58.200 -0.147 0.000 0.999 38 S CB -0.559 62.617 63.200 -0.041 0.000 0.844 38 S HN 0.393 nan 8.310 nan 0.000 0.459 39 D N 1.434 121.780 120.400 -0.091 0.000 2.117 39 D HA 0.010 4.651 4.640 0.001 0.000 0.197 39 D C 2.187 178.423 176.300 -0.106 0.000 0.987 39 D CA 1.302 55.266 54.000 -0.061 0.000 0.829 39 D CB -0.666 40.114 40.800 -0.033 0.000 0.961 39 D HN 0.481 nan 8.370 nan 0.000 0.460 40 A N 0.166 122.902 122.820 -0.141 0.000 1.933 40 A HA -0.173 4.148 4.320 0.001 0.000 0.218 40 A C 2.462 179.918 177.584 -0.214 0.000 1.175 40 A CA 1.183 53.129 52.037 -0.152 0.000 0.628 40 A CB -0.883 18.030 19.000 -0.144 0.000 0.814 40 A HN 0.350 nan 8.150 nan 0.000 0.444 41 C N -0.459 118.637 119.300 -0.340 0.000 2.446 41 C HA -0.074 4.386 4.460 0.001 0.000 0.277 41 C C 2.361 177.146 174.990 -0.341 0.000 1.275 41 C CA 0.943 59.668 59.018 -0.490 0.000 1.727 41 C CB -1.100 25.940 27.740 -1.166 0.000 2.010 41 C HN 0.595 nan 8.230 nan 0.000 0.486 42 D N 1.103 121.343 120.400 -0.267 0.000 2.104 42 D HA -0.093 4.547 4.640 0.001 0.000 0.194 42 D C 2.447 178.346 176.300 -0.668 0.000 0.994 42 D CA 2.292 56.050 54.000 -0.404 0.000 0.830 42 D CB -0.389 40.267 40.800 -0.240 0.000 0.959 42 D HN 0.617 nan 8.370 nan 0.000 0.452 43 K N 1.085 121.316 120.400 -0.282 0.000 2.032 43 K HA -0.157 4.163 4.320 0.001 0.000 0.209 43 K C 2.244 178.795 176.600 -0.081 0.000 1.048 43 K CA 1.843 58.076 56.287 -0.089 0.000 0.927 43 K CB -1.353 31.135 32.500 -0.020 0.000 0.712 43 K HN 0.421 nan 8.250 nan 0.000 0.441 44 I N -1.183 119.316 120.570 -0.119 0.000 2.353 44 I HA 0.060 4.230 4.170 0.001 0.000 0.248 44 I C 2.549 178.614 176.117 -0.087 0.000 1.119 44 I CA 1.267 62.520 61.300 -0.079 0.000 1.417 44 I CB -0.300 37.652 38.000 -0.079 0.000 1.078 44 I HN 0.246 nan 8.210 nan 0.000 0.421 45 R N 0.350 120.748 120.500 -0.170 0.000 2.091 45 R HA -0.202 4.138 4.340 0.001 0.000 0.238 45 R C 2.307 178.566 176.300 -0.069 0.000 1.136 45 R CA 1.882 57.900 56.100 -0.137 0.000 0.959 45 R CB -0.342 29.862 30.300 -0.159 0.000 0.856 45 R HN 0.370 nan 8.270 nan 0.000 0.437 46 Y N 0.515 120.826 120.300 0.019 0.000 2.293 46 Y HA -0.126 4.424 4.550 0.000 0.000 0.291 46 Y C 2.351 178.253 175.900 0.003 0.000 1.137 46 Y CA 0.927 59.033 58.100 0.011 0.000 1.202 46 Y CB -0.535 37.929 38.460 0.008 0.000 0.990 46 Y HN 0.170 nan 8.280 nan 0.000 0.537 47 Q N -0.355 119.527 119.800 0.136 0.000 2.079 47 Q HA -0.152 4.188 4.340 0.001 0.000 0.200 47 Q C 2.463 178.491 176.000 0.047 0.000 0.974 47 Q CA 1.841 57.689 55.803 0.074 0.000 0.840 47 Q CB -0.278 28.485 28.738 0.041 0.000 0.898 47 Q HN 0.546 nan 8.270 nan 0.000 0.430 48 S N 0.359 116.077 115.700 0.030 0.000 2.442 48 S HA -0.083 4.387 4.470 0.001 0.000 0.236 48 S C 1.859 176.474 174.600 0.025 0.000 1.007 48 S CA 0.606 58.815 58.200 0.014 0.000 0.965 48 S CB -0.315 62.882 63.200 -0.005 0.000 0.773 48 S HN 0.288 nan 8.310 nan 0.000 0.504 49 L N 1.614 122.868 121.223 0.051 0.000 2.141 49 L HA -0.050 4.291 4.340 0.001 0.000 0.209 49 L C 3.094 179.985 176.870 0.035 0.000 1.094 49 L CA 1.582 56.453 54.840 0.051 0.000 0.763 49 L CB -0.991 41.118 42.059 0.084 0.000 0.908 49 L HN 0.610 nan 8.230 nan 0.000 0.437 50 T N -4.122 110.453 114.554 0.034 0.000 2.953 50 T HA -0.008 4.342 4.350 0.001 0.000 0.247 50 T C 0.917 175.626 174.700 0.015 0.000 1.029 50 T CA 0.162 62.275 62.100 0.022 0.000 1.144 50 T CB -0.120 68.761 68.868 0.021 0.000 0.870 50 T HN 0.068 nan 8.240 nan 0.000 0.446 51 N N 1.187 119.896 118.700 0.015 0.000 2.573 51 N HA 0.418 5.159 4.740 0.001 0.000 0.262 51 N C 0.914 176.425 175.510 0.003 0.000 1.029 51 N CA 0.128 53.183 53.050 0.007 0.000 0.882 51 N CB 1.375 39.866 38.487 0.007 0.000 1.204 51 N HN 0.360 nan 8.380 nan 0.000 0.519 52 Q N 1.251 121.050 119.800 -0.002 0.000 2.364 52 Q HA -0.089 4.252 4.340 0.001 0.000 0.209 52 Q C 1.680 177.670 176.000 -0.016 0.000 0.977 52 Q CA 1.866 57.663 55.803 -0.010 0.000 0.885 52 Q CB -0.567 28.164 28.738 -0.013 0.000 0.941 52 Q HN 0.604 nan 8.270 nan 0.000 0.464 53 S N -0.057 115.636 115.700 -0.011 0.000 2.515 53 S HA -0.058 4.413 4.470 0.001 0.000 0.231 53 S C 1.981 176.573 174.600 -0.013 0.000 0.987 53 S CA 1.166 59.358 58.200 -0.013 0.000 0.936 53 S CB -0.614 62.582 63.200 -0.008 0.000 0.766 53 S HN 1.001 nan 8.310 nan 0.000 0.528 54 V N 0.149 120.057 119.914 -0.011 0.000 2.594 54 V HA -0.063 4.057 4.120 0.001 0.000 0.253 54 V C 1.956 178.038 176.094 -0.020 0.000 1.069 54 V CA 1.545 63.838 62.300 -0.011 0.000 1.082 54 V CB -1.004 30.815 31.823 -0.006 0.000 0.680 54 V HN 0.509 nan 8.190 nan 0.000 0.469 55 L N 0.876 122.081 121.223 -0.029 0.000 2.201 55 L HA 0.242 4.582 4.340 0.001 0.000 0.212 55 L C 2.271 179.118 176.870 -0.037 0.000 1.105 55 L CA 1.015 55.831 54.840 -0.041 0.000 0.775 55 L CB -1.382 40.642 42.059 -0.059 0.000 0.913 55 L HN 0.639 nan 8.230 nan 0.000 0.440 56 G N 0.817 109.599 108.800 -0.030 0.000 2.660 56 G HA2 -0.555 3.406 3.960 0.001 0.000 0.321 56 G HA3 -0.555 3.406 3.960 0.001 0.000 0.321 56 G C 0.696 175.581 174.900 -0.026 0.000 1.246 56 G CA 0.911 45.998 45.100 -0.022 0.000 1.000 56 G HN 0.373 nan 8.290 nan 0.000 0.550 57 D N 0.761 121.151 120.400 -0.016 0.000 2.355 57 D HA 0.371 5.012 4.640 0.001 0.000 0.218 57 D C 1.380 177.678 176.300 -0.004 0.000 1.004 57 D CA 1.622 55.617 54.000 -0.008 0.000 0.880 57 D CB 0.017 40.817 40.800 0.001 0.000 0.911 57 D HN 0.744 nan 8.370 nan 0.000 0.528 58 E N 0.314 120.504 120.200 -0.016 0.000 2.751 58 E HA 0.185 4.536 4.350 0.001 0.000 0.219 58 E C -1.853 174.703 176.600 -0.073 0.000 1.060 58 E CA -1.620 54.776 56.400 -0.006 0.000 0.893 58 E CB 1.730 31.437 29.700 0.011 0.000 1.300 58 E HN 0.134 nan 8.360 nan 0.000 0.433 59 P HA -0.082 nan 4.420 nan 0.000 0.229 59 P C -0.362 176.733 177.300 -0.341 0.000 1.160 59 P CA 0.534 63.450 63.100 -0.306 0.000 0.777 59 P CB 0.187 31.642 31.700 -0.409 0.000 0.814 60 H N 0.732 119.796 119.070 -0.009 0.000 2.527 60 H HA 0.319 4.875 4.556 0.001 0.000 0.321 60 H C 0.235 175.552 175.328 -0.018 0.000 1.087 60 H CA -0.597 55.449 56.048 -0.003 0.000 1.337 60 H CB 1.220 30.981 29.762 -0.002 0.000 1.440 60 H HN 0.046 nan 8.280 nan 0.000 0.490 61 L N 5.381 126.662 121.223 0.098 0.000 2.283 61 L HA 0.413 4.754 4.340 0.001 0.000 0.281 61 L C 0.447 177.335 176.870 0.029 0.000 1.033 61 L CA -0.469 54.370 54.840 -0.000 0.000 0.848 61 L CB 0.296 42.332 42.059 -0.038 0.000 1.226 61 L HN 0.522 nan 8.230 nan 0.000 0.429 62 R N 3.193 123.675 120.500 -0.030 0.000 2.771 62 R HA 0.812 5.152 4.340 0.001 0.000 0.274 62 R C -1.405 174.858 176.300 -0.061 0.000 0.987 62 R CA -0.935 55.161 56.100 -0.007 0.000 0.908 62 R CB 2.188 32.497 30.300 0.015 0.000 1.213 62 R HN 0.331 nan 8.270 nan 0.000 0.468 63 I N 1.687 122.236 120.570 -0.035 0.000 2.406 63 I HA 0.464 4.635 4.170 0.001 0.000 0.290 63 I C -0.146 175.960 176.117 -0.019 0.000 0.999 63 I CA -0.835 60.438 61.300 -0.045 0.000 1.124 63 I CB 1.908 39.879 38.000 -0.049 0.000 1.289 63 I HN 0.380 nan 8.210 nan 0.000 0.441 64 R N 5.282 125.771 120.500 -0.018 0.000 2.534 64 R HA 0.673 5.013 4.340 0.001 0.000 0.301 64 R C -1.343 174.958 176.300 0.001 0.000 0.961 64 R CA -0.941 55.155 56.100 -0.006 0.000 0.871 64 R CB 2.660 32.957 30.300 -0.005 0.000 1.170 64 R HN 0.295 nan 8.270 nan 0.000 0.446 65 V N 5.579 125.498 119.914 0.008 0.000 2.313 65 V HA 0.387 4.507 4.120 0.001 0.000 0.278 65 V C -0.151 175.960 176.094 0.028 0.000 1.017 65 V CA -0.534 61.777 62.300 0.019 0.000 0.823 65 V CB 1.174 33.007 31.823 0.017 0.000 1.010 65 V HN 0.597 nan 8.190 nan 0.000 0.443 66 I N 8.108 128.698 120.570 0.033 0.000 2.390 66 I HA 0.403 4.574 4.170 0.001 0.000 0.283 66 I C -2.339 173.804 176.117 0.043 0.000 1.016 66 I CA -1.874 59.446 61.300 0.033 0.000 1.151 66 I CB 1.981 39.996 38.000 0.026 0.000 1.293 66 I HN 0.401 nan 8.210 nan 0.000 0.458 67 P HA 0.178 nan 4.420 nan 0.000 0.282 67 P C -1.065 176.256 177.300 0.036 0.000 1.249 67 P CA -0.236 62.893 63.100 0.049 0.000 0.806 67 P CB 1.469 33.201 31.700 0.053 0.000 0.984 68 D N 1.813 122.232 120.400 0.033 0.000 2.420 68 D HA 0.096 4.736 4.640 0.001 0.000 0.255 68 D C 1.010 177.323 176.300 0.022 0.000 1.185 68 D CA -0.495 53.522 54.000 0.028 0.000 0.904 68 D CB 0.877 41.697 40.800 0.034 0.000 1.102 68 D HN -0.105 nan 8.370 nan 0.000 0.534 69 R N 1.593 122.105 120.500 0.019 0.000 2.152 69 R HA -0.032 4.309 4.340 0.001 0.000 0.232 69 R C 2.029 178.338 176.300 0.015 0.000 1.117 69 R CA 1.126 57.234 56.100 0.014 0.000 0.981 69 R CB -0.723 29.584 30.300 0.012 0.000 0.870 69 R HN 0.458 nan 8.270 nan 0.000 0.451 70 V N 1.564 121.491 119.914 0.021 0.000 2.255 70 V HA -0.138 3.982 4.120 0.001 0.000 0.243 70 V C 1.790 177.905 176.094 0.035 0.000 1.038 70 V CA 1.741 64.055 62.300 0.025 0.000 1.008 70 V CB -0.429 31.408 31.823 0.024 0.000 0.645 70 V HN 0.441 nan 8.190 nan 0.000 0.449 71 N N -0.051 118.675 118.700 0.043 0.000 2.467 71 N HA -0.018 4.723 4.740 0.001 0.000 0.184 71 N C 0.360 175.914 175.510 0.074 0.000 1.106 71 N CA 0.213 53.305 53.050 0.069 0.000 0.892 71 N CB -0.085 38.447 38.487 0.074 0.000 0.969 71 N HN 0.523 nan 8.380 nan 0.000 0.454 72 K N 0.417 120.828 120.400 0.020 0.000 3.150 72 K HA -0.140 4.180 4.320 0.001 0.000 0.267 72 K C -0.426 176.106 176.600 -0.113 0.000 1.028 72 K CA 0.674 56.932 56.287 -0.049 0.000 0.753 72 K CB -2.104 30.352 32.500 -0.074 0.000 1.288 72 K HN 0.399 nan 8.250 nan 0.000 0.473 73 T N -2.203 112.335 114.554 -0.026 0.000 2.916 73 T HA 0.712 5.063 4.350 0.001 0.000 0.292 73 T C -0.764 173.945 174.700 0.015 0.000 1.055 73 T CA -1.202 60.892 62.100 -0.010 0.000 1.009 73 T CB 2.233 71.135 68.868 0.057 0.000 1.118 73 T HN 0.135 nan 8.240 nan 0.000 0.497 74 L N 1.826 123.063 121.223 0.024 0.000 2.343 74 L HA 0.633 4.973 4.340 0.001 0.000 0.278 74 L C -0.485 176.423 176.870 0.064 0.000 0.996 74 L CA -0.055 54.822 54.840 0.063 0.000 0.831 74 L CB 1.852 43.978 42.059 0.112 0.000 1.232 74 L HN 0.974 nan 8.230 nan 0.000 0.413 75 T N 4.151 118.742 114.554 0.061 0.000 2.794 75 T HA 0.595 4.946 4.350 0.001 0.000 0.280 75 T C -0.593 174.136 174.700 0.048 0.000 0.987 75 T CA -0.421 61.712 62.100 0.054 0.000 0.993 75 T CB 1.546 70.441 68.868 0.046 0.000 0.939 75 T HN 0.290 nan 8.240 nan 0.000 0.449 76 V N 4.533 124.474 119.914 0.045 0.000 2.326 76 V HA 0.385 4.506 4.120 0.001 0.000 0.281 76 V C 0.046 176.148 176.094 0.013 0.000 1.015 76 V CA -0.796 61.519 62.300 0.024 0.000 0.823 76 V CB 0.893 32.727 31.823 0.019 0.000 1.009 76 V HN 0.969 nan 8.190 nan 0.000 0.436 77 E N 3.305 123.505 120.200 0.001 0.000 2.244 77 E HA 0.813 5.164 4.350 0.001 0.000 0.266 77 E C -1.456 175.124 176.600 -0.034 0.000 0.914 77 E CA -0.975 55.419 56.400 -0.010 0.000 0.794 77 E CB 2.676 32.376 29.700 0.000 0.000 1.210 77 E HN 0.717 nan 8.360 nan 0.000 0.414 78 D N -0.494 119.876 120.400 -0.049 0.000 2.596 78 D HA 0.237 4.878 4.640 0.001 0.000 0.234 78 D C -0.795 175.459 176.300 -0.077 0.000 1.181 78 D CA -0.977 52.974 54.000 -0.082 0.000 0.856 78 D CB 1.668 42.392 40.800 -0.126 0.000 1.498 78 D HN 0.330 nan 8.370 nan 0.000 0.446 79 S N -0.392 115.252 115.700 -0.094 0.000 2.519 79 S HA 0.501 4.971 4.470 0.001 0.000 0.245 79 S C 0.849 175.379 174.600 -0.116 0.000 1.152 79 S CA -0.590 57.565 58.200 -0.076 0.000 1.175 79 S CB -0.211 62.966 63.200 -0.038 0.000 0.829 79 S HN 0.688 nan 8.310 nan 0.000 0.472 80 G N 1.180 109.895 108.800 -0.141 0.000 2.516 80 G HA2 0.453 4.414 3.960 0.001 0.000 0.276 80 G HA3 0.453 4.414 3.960 0.001 0.000 0.276 80 G C 0.726 175.558 174.900 -0.112 0.000 1.390 80 G CA -0.633 44.368 45.100 -0.164 0.000 1.050 80 G HN 0.384 nan 8.290 nan 0.000 0.519 81 I N -0.216 120.290 120.570 -0.107 0.000 2.286 81 I HA 0.154 4.324 4.170 0.001 0.000 0.248 81 I C 1.425 177.508 176.117 -0.056 0.000 1.115 81 I CA 2.014 63.270 61.300 -0.073 0.000 1.392 81 I CB -0.412 37.550 38.000 -0.064 0.000 1.065 81 I HN 1.050 nan 8.210 nan 0.000 0.418 82 G N 0.260 109.021 108.800 -0.065 0.000 2.756 82 G HA2 -0.222 3.739 3.960 0.001 0.000 0.678 82 G HA3 -0.222 3.739 3.960 0.001 0.000 0.678 82 G C -0.543 174.325 174.900 -0.054 0.000 1.349 82 G CA -0.221 44.847 45.100 -0.052 0.000 0.847 82 G HN 0.233 nan 8.290 nan 0.000 0.548 83 M N 0.930 120.502 119.600 -0.046 0.000 2.464 83 M HA 0.537 5.017 4.480 0.001 0.000 0.308 83 M C 0.891 177.180 176.300 -0.018 0.000 1.127 83 M CA -0.407 54.859 55.300 -0.056 0.000 0.913 83 M CB 2.513 35.046 32.600 -0.110 0.000 1.689 83 M HN 1.061 nan 8.290 nan 0.000 0.445 84 T N -1.901 112.634 114.554 -0.032 0.000 2.816 84 T HA 0.280 4.630 4.350 0.001 0.000 0.282 84 T C 0.958 175.594 174.700 -0.106 0.000 0.993 84 T CA -0.676 61.405 62.100 -0.032 0.000 0.994 84 T CB 1.232 70.078 68.868 -0.037 0.000 1.025 84 T HN 0.811 nan 8.240 nan 0.000 0.529 85 K N 0.341 120.582 120.400 -0.265 0.000 2.032 85 K HA -0.164 4.157 4.320 0.001 0.000 0.209 85 K C 2.455 178.911 176.600 -0.240 0.000 1.048 85 K CA 1.463 57.420 56.287 -0.551 0.000 0.927 85 K CB -0.956 30.951 32.500 -0.988 0.000 0.712 85 K HN 0.729 nan 8.250 nan 0.000 0.441 86 A N 1.919 124.648 122.820 -0.152 0.000 1.873 86 A HA -0.245 4.076 4.320 0.001 0.000 0.218 86 A C 1.720 179.276 177.584 -0.047 0.000 1.193 86 A CA 2.251 54.244 52.037 -0.073 0.000 0.629 86 A CB -0.789 18.179 19.000 -0.052 0.000 0.826 86 A HN 0.461 nan 8.150 nan 0.000 0.447 87 D N 0.014 120.375 120.400 -0.065 0.000 2.123 87 D HA -0.148 4.492 4.640 0.001 0.000 0.196 87 D C 1.966 178.208 176.300 -0.095 0.000 0.992 87 D CA 1.371 55.324 54.000 -0.078 0.000 0.833 87 D CB -0.421 40.320 40.800 -0.098 0.000 0.954 87 D HN 0.500 nan 8.370 nan 0.000 0.455 88 L N 0.429 121.609 121.223 -0.073 0.000 2.005 88 L HA -0.115 4.225 4.340 0.001 0.000 0.207 88 L C 2.886 179.878 176.870 0.203 0.000 1.072 88 L CA 1.118 55.953 54.840 -0.010 0.000 0.744 88 L CB -0.849 41.264 42.059 0.090 0.000 0.895 88 L HN -0.015 nan 8.230 nan 0.000 0.433 89 V N -0.736 119.296 119.914 0.196 0.000 2.407 89 V HA -0.275 3.846 4.120 0.001 0.000 0.248 89 V C 1.817 178.097 176.094 0.311 0.000 1.055 89 V CA 2.565 65.046 62.300 0.301 0.000 1.049 89 V CB -0.577 31.310 31.823 0.107 0.000 0.662 89 V HN 0.445 nan 8.190 nan 0.000 0.455 90 N N 0.276 119.067 118.700 0.151 0.000 2.336 90 N HA -0.021 4.720 4.740 0.001 0.000 0.189 90 N C -0.263 175.302 175.510 0.092 0.000 1.113 90 N CA 0.437 53.561 53.050 0.123 0.000 0.858 90 N CB 0.151 38.675 38.487 0.061 0.000 0.970 90 N HN 0.672 nan 8.380 nan 0.000 0.471 91 N N 1.125 119.842 118.700 0.027 0.000 2.738 91 N HA -0.190 4.551 4.740 0.001 0.000 0.249 91 N C 0.201 175.688 175.510 -0.037 0.000 1.047 91 N CA 0.504 53.526 53.050 -0.047 0.000 0.707 91 N CB -1.459 37.072 38.487 0.074 0.000 0.937 91 N HN 0.391 nan 8.380 nan 0.000 0.545 92 L N -3.773 117.408 121.223 -0.071 0.000 4.696 92 L HA -0.327 4.013 4.340 0.001 0.000 0.425 92 L C 1.530 178.396 176.870 -0.007 0.000 1.115 92 L CA 0.983 55.790 54.840 -0.055 0.000 0.996 92 L CB -2.025 39.984 42.059 -0.083 0.000 2.077 92 L HN 0.700 nan 8.230 nan 0.000 0.792 93 G N -0.078 108.732 108.800 0.018 0.000 2.651 93 G HA2 -0.539 3.421 3.960 0.001 0.000 0.315 93 G HA3 -0.539 3.421 3.960 0.001 0.000 0.315 93 G C 0.738 175.661 174.900 0.039 0.000 1.258 93 G CA 1.689 46.810 45.100 0.035 0.000 1.002 93 G HN 0.438 nan 8.290 nan 0.000 0.551 94 T N 0.314 114.887 114.554 0.032 0.000 2.699 94 T HA -0.062 4.288 4.350 0.001 0.000 0.268 94 T C 3.035 177.758 174.700 0.038 0.000 1.036 94 T CA 4.068 66.189 62.100 0.033 0.000 1.147 94 T CB -0.765 68.119 68.868 0.027 0.000 0.862 94 T HN 1.753 nan 8.240 nan 0.000 0.446 95 I N 1.277 121.866 120.570 0.032 0.000 2.163 95 I HA 0.234 4.404 4.170 0.001 0.000 0.243 95 I C 2.989 179.139 176.117 0.055 0.000 1.085 95 I CA 2.458 63.781 61.300 0.037 0.000 1.347 95 I CB -1.989 36.024 38.000 0.022 0.000 1.044 95 I HN 0.652 nan 8.210 nan 0.000 0.408 96 A N -0.743 122.111 122.820 0.057 0.000 1.968 96 A HA -0.114 4.207 4.320 0.001 0.000 0.217 96 A C 2.467 180.096 177.584 0.076 0.000 1.169 96 A CA 1.533 53.619 52.037 0.083 0.000 0.638 96 A CB -0.627 18.432 19.000 0.097 0.000 0.812 96 A HN 0.699 nan 8.150 nan 0.000 0.446 97 R N -0.401 120.135 120.500 0.061 0.000 2.075 97 R HA -0.060 4.280 4.340 0.001 0.000 0.232 97 R C 2.318 178.647 176.300 0.049 0.000 1.126 97 R CA 1.663 57.792 56.100 0.049 0.000 0.963 97 R CB -0.186 30.142 30.300 0.047 0.000 0.858 97 R HN 0.482 nan 8.270 nan 0.000 0.435 98 S N -0.703 115.032 115.700 0.059 0.000 2.371 98 S HA -0.025 4.445 4.470 0.001 0.000 0.224 98 S C 1.802 176.462 174.600 0.101 0.000 1.029 98 S CA 1.057 59.298 58.200 0.068 0.000 0.978 98 S CB -0.172 63.068 63.200 0.067 0.000 0.833 98 S HN 0.640 nan 8.310 nan 0.000 0.466 99 G N 1.420 110.293 108.800 0.122 0.000 2.421 99 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 99 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 99 G C 1.471 176.473 174.900 0.170 0.000 1.171 99 G CA 1.563 46.777 45.100 0.190 0.000 0.775 99 G HN 0.475 nan 8.290 nan 0.000 0.543 100 T N 1.093 115.712 114.554 0.108 0.000 2.708 100 T HA -0.031 4.320 4.350 0.001 0.000 0.266 100 T C 2.817 177.532 174.700 0.026 0.000 1.037 100 T CA 2.499 64.646 62.100 0.077 0.000 1.146 100 T CB -0.342 68.535 68.868 0.014 0.000 0.865 100 T HN 0.551 nan 8.240 nan 0.000 0.435 101 K N 1.302 121.710 120.400 0.014 0.000 2.097 101 K HA 0.028 4.349 4.320 0.001 0.000 0.205 101 K C 2.536 179.113 176.600 -0.039 0.000 1.050 101 K CA 1.747 58.023 56.287 -0.018 0.000 0.938 101 K CB -1.085 31.415 32.500 -0.001 0.000 0.718 101 K HN 0.364 nan 8.250 nan 0.000 0.442 102 S N -0.418 115.287 115.700 0.009 0.000 2.387 102 S HA 0.053 4.524 4.470 0.001 0.000 0.226 102 S C 1.725 176.114 174.600 -0.351 0.000 1.026 102 S CA 0.828 59.034 58.200 0.011 0.000 0.972 102 S CB -0.341 63.026 63.200 0.277 0.000 0.814 102 S HN 0.572 nan 8.310 nan 0.000 0.477 103 F N 2.760 122.229 119.950 -0.802 0.000 2.084 103 F HA -0.026 4.500 4.527 -0.000 0.000 0.296 103 F C 2.058 177.503 175.800 -0.591 0.000 1.111 103 F CA 1.248 58.513 58.000 -1.226 0.000 1.224 103 F CB -0.559 37.990 39.000 -0.752 0.000 0.991 103 F HN 0.062 nan 8.300 nan 0.000 0.471 104 M N 0.442 119.761 119.600 -0.469 0.000 2.144 104 M HA -0.246 4.235 4.480 0.001 0.000 0.260 104 M C 2.081 178.169 176.300 -0.352 0.000 1.067 104 M CA 1.636 56.672 55.300 -0.440 0.000 1.095 104 M CB -1.446 31.007 32.600 -0.245 0.000 1.365 104 M HN 0.305 nan 8.290 nan 0.000 0.406 105 E N -0.095 119.948 120.200 -0.262 0.000 2.047 105 E HA -0.115 4.235 4.350 0.001 0.000 0.191 105 E C 2.116 178.611 176.600 -0.175 0.000 0.987 105 E CA 1.258 57.557 56.400 -0.169 0.000 0.799 105 E CB -0.118 29.526 29.700 -0.093 0.000 0.752 105 E HN 0.519 nan 8.360 nan 0.000 0.449 106 A N 1.229 123.910 122.820 -0.232 0.000 1.865 106 A HA -0.217 4.104 4.320 0.001 0.000 0.217 106 A C 2.206 179.684 177.584 -0.175 0.000 1.191 106 A CA 1.327 53.282 52.037 -0.136 0.000 0.623 106 A CB -0.850 18.087 19.000 -0.106 0.000 0.826 106 A HN 0.158 nan 8.150 nan 0.000 0.444 107 L N -0.851 120.152 121.223 -0.367 0.000 2.012 107 L HA -0.222 4.119 4.340 0.001 0.000 0.210 107 L C 3.156 179.899 176.870 -0.211 0.000 1.073 107 L CA 1.895 56.525 54.840 -0.350 0.000 0.748 107 L CB -0.972 40.742 42.059 -0.575 0.000 0.891 107 L HN 0.628 nan 8.230 nan 0.000 0.431 108 E N 0.294 120.376 120.200 -0.197 0.000 2.204 108 E HA -0.073 4.277 4.350 0.001 0.000 0.195 108 E C 2.026 178.577 176.600 -0.080 0.000 0.990 108 E CA 1.272 57.596 56.400 -0.126 0.000 0.821 108 E CB -0.573 29.057 29.700 -0.116 0.000 0.750 108 E HN 0.597 nan 8.360 nan 0.000 0.477 109 A N -1.433 121.344 122.820 -0.072 0.000 2.275 109 A HA 0.536 4.856 4.320 0.001 0.000 0.212 109 A C 2.000 179.575 177.584 -0.016 0.000 1.201 109 A CA 1.165 53.182 52.037 -0.033 0.000 0.843 109 A CB -0.106 18.883 19.000 -0.018 0.000 0.873 109 A HN 1.446 nan 8.150 nan 0.000 0.492 110 G N -1.992 106.794 108.800 -0.024 0.000 2.192 110 G HA2 0.019 3.980 3.960 0.001 0.000 0.193 110 G HA3 0.019 3.980 3.960 0.001 0.000 0.193 110 G C 0.737 175.647 174.900 0.016 0.000 0.999 110 G CA 0.057 45.157 45.100 0.000 0.000 0.659 110 G HN 1.227 nan 8.290 nan 0.000 0.503 111 G N 0.137 108.941 108.800 0.006 0.000 2.653 111 G HA2 0.514 4.474 3.960 0.001 0.000 0.265 111 G HA3 0.514 4.474 3.960 0.001 0.000 0.265 111 G C -0.128 174.793 174.900 0.034 0.000 1.237 111 G CA 0.606 45.736 45.100 0.050 0.000 0.946 111 G HN 0.889 nan 8.290 nan 0.000 0.522 112 D N -1.260 119.203 120.400 0.105 0.000 2.579 112 D HA 0.176 4.817 4.640 0.001 0.000 0.257 112 D C 1.137 177.531 176.300 0.157 0.000 1.176 112 D CA -0.959 53.096 54.000 0.091 0.000 0.914 112 D CB 1.493 42.380 40.800 0.145 0.000 1.431 112 D HN 0.222 nan 8.370 nan 0.000 0.454 113 M N 1.599 121.194 119.600 -0.008 0.000 2.144 113 M HA -0.202 4.278 4.480 0.001 0.000 0.260 113 M C 2.004 178.342 176.300 0.064 0.000 1.067 113 M CA 2.382 57.647 55.300 -0.058 0.000 1.095 113 M CB -0.694 31.384 32.600 -0.870 0.000 1.365 113 M HN 0.552 nan 8.290 nan 0.000 0.406 114 S N -0.850 114.936 115.700 0.144 0.000 2.465 114 S HA -0.167 4.304 4.470 0.001 0.000 0.241 114 S C 1.699 176.369 174.600 0.117 0.000 1.000 114 S CA 1.402 59.700 58.200 0.164 0.000 0.964 114 S CB -0.783 62.538 63.200 0.202 0.000 0.763 114 S HN 0.672 nan 8.310 nan 0.000 0.512 115 M N 0.483 120.193 119.600 0.183 0.000 2.561 115 M HA 0.348 4.828 4.480 0.001 0.000 0.238 115 M C 1.761 178.130 176.300 0.115 0.000 1.131 115 M CA 0.100 55.526 55.300 0.210 0.000 1.046 115 M CB -0.359 32.473 32.600 0.386 0.000 1.532 115 M HN 0.343 nan 8.290 nan 0.000 0.497 116 I N 0.742 121.198 120.570 -0.189 0.000 2.185 116 I HA -0.284 3.886 4.170 0.001 0.000 0.246 116 I C 2.174 178.110 176.117 -0.302 0.000 1.088 116 I CA 1.895 62.750 61.300 -0.742 0.000 1.347 116 I CB -0.176 37.465 38.000 -0.597 0.000 1.041 116 I HN 0.370 nan 8.210 nan 0.000 0.415 117 G N -0.689 108.038 108.800 -0.122 0.000 2.443 117 G HA2 -0.244 3.717 3.960 0.001 0.000 0.219 117 G HA3 -0.244 3.717 3.960 0.001 0.000 0.219 117 G C 1.451 176.305 174.900 -0.076 0.000 1.131 117 G CA 0.463 45.528 45.100 -0.058 0.000 0.775 117 G HN 0.533 nan 8.290 nan 0.000 0.547 118 Q N -0.839 118.879 119.800 -0.135 0.000 2.364 118 Q HA 0.008 4.349 4.340 0.001 0.000 0.209 118 Q C 1.081 176.728 176.000 -0.588 0.000 0.977 118 Q CA 0.663 56.256 55.803 -0.351 0.000 0.885 118 Q CB -0.084 28.378 28.738 -0.460 0.000 0.941 118 Q HN 0.654 nan 8.270 nan 0.000 0.464 119 F N -1.600 118.299 119.950 -0.086 0.000 2.653 119 F HA 0.325 4.852 4.527 0.000 0.000 0.304 119 F C 1.395 177.169 175.800 -0.043 0.000 1.092 119 F CA 0.213 58.184 58.000 -0.049 0.000 1.279 119 F CB 0.828 39.810 39.000 -0.030 0.000 1.044 119 F HN 0.024 nan 8.300 nan 0.000 0.564 120 G N 0.863 109.687 108.800 0.040 0.000 2.155 120 G HA2 -0.315 3.646 3.960 0.001 0.000 0.257 120 G HA3 -0.315 3.646 3.960 0.001 0.000 0.257 120 G C 0.746 175.679 174.900 0.055 0.000 0.983 120 G CA 0.639 45.759 45.100 0.033 0.000 0.676 120 G HN 0.564 nan 8.290 nan 0.000 0.528 121 V N -1.896 118.053 119.914 0.059 0.000 3.271 121 V HA 0.645 4.765 4.120 0.001 0.000 0.327 121 V C 2.124 178.277 176.094 0.098 0.000 1.389 121 V CA 1.051 63.425 62.300 0.123 0.000 1.156 121 V CB -0.036 31.878 31.823 0.151 0.000 1.103 121 V HN 0.749 nan 8.190 nan 0.000 0.453 122 G N 0.922 109.732 108.800 0.017 0.000 2.485 122 G HA2 -0.334 3.626 3.960 0.001 0.000 0.221 122 G HA3 -0.334 3.626 3.960 0.001 0.000 0.221 122 G C 1.193 176.096 174.900 0.005 0.000 1.115 122 G CA 1.288 46.383 45.100 -0.008 0.000 0.751 122 G HN 0.654 nan 8.290 nan 0.000 0.567 123 F N 0.821 120.696 119.950 -0.125 0.000 2.154 123 F HA -0.147 4.380 4.527 0.001 0.000 0.301 123 F C 2.273 177.934 175.800 -0.233 0.000 1.087 123 F CA 1.229 59.086 58.000 -0.240 0.000 1.274 123 F CB -0.306 38.437 39.000 -0.429 0.000 1.009 123 F HN 0.237 nan 8.300 nan 0.000 0.485 124 Y N 0.679 120.898 120.300 -0.136 0.000 2.483 124 Y HA -0.185 4.365 4.550 0.000 0.000 0.291 124 Y C 2.848 178.718 175.900 -0.050 0.000 1.143 124 Y CA 1.118 59.159 58.100 -0.098 0.000 1.289 124 Y CB -0.846 37.629 38.460 0.026 0.000 0.983 124 Y HN 0.261 nan 8.280 nan 0.000 0.556 125 S N -0.244 115.458 115.700 0.003 0.000 2.469 125 S HA -0.208 4.263 4.470 0.001 0.000 0.238 125 S C 2.197 176.781 174.600 -0.027 0.000 0.998 125 S CA 0.626 58.842 58.200 0.025 0.000 0.957 125 S CB -0.573 62.649 63.200 0.036 0.000 0.764 125 S HN 0.392 nan 8.310 nan 0.000 0.514 126 A N 0.902 123.599 122.820 -0.204 0.000 1.978 126 A HA -0.048 4.272 4.320 0.001 0.000 0.220 126 A C 1.781 179.101 177.584 -0.441 0.000 1.170 126 A CA 1.339 53.158 52.037 -0.363 0.000 0.636 126 A CB -1.159 17.464 19.000 -0.629 0.000 0.810 126 A HN 0.678 nan 8.150 nan 0.000 0.448 127 Y N -0.201 120.008 120.300 -0.151 0.000 2.632 127 Y HA 0.068 4.618 4.550 0.000 0.000 0.301 127 Y C 1.801 177.661 175.900 -0.067 0.000 1.172 127 Y CA 0.476 58.530 58.100 -0.077 0.000 1.328 127 Y CB -0.334 38.119 38.460 -0.012 0.000 1.016 127 Y HN 0.223 nan 8.280 nan 0.000 0.529 128 L N -1.001 120.220 121.223 -0.003 0.000 2.179 128 L HA -0.096 4.245 4.340 0.001 0.000 0.208 128 L C 1.952 178.773 176.870 -0.082 0.000 1.096 128 L CA 0.950 55.797 54.840 0.011 0.000 0.779 128 L CB -0.217 41.882 42.059 0.068 0.000 0.922 128 L HN 0.249 nan 8.230 nan 0.000 0.443 129 V N -4.918 114.825 119.914 -0.284 0.000 3.612 129 V HA 0.496 4.616 4.120 0.001 0.000 0.268 129 V C 0.689 176.601 176.094 -0.303 0.000 1.365 129 V CA 0.006 62.078 62.300 -0.381 0.000 1.044 129 V CB 0.055 31.342 31.823 -0.893 0.000 0.820 129 V HN 0.089 nan 8.190 nan 0.000 0.444 130 A N 1.754 124.397 122.820 -0.295 0.000 2.337 130 A HA 0.694 5.015 4.320 0.001 0.000 0.329 130 A C 0.413 177.958 177.584 -0.065 0.000 1.146 130 A CA 0.210 52.117 52.037 -0.217 0.000 0.800 130 A CB 1.367 20.170 19.000 -0.329 0.000 1.220 130 A HN 0.434 nan 8.150 nan 0.000 0.472 131 D N 0.648 121.085 120.400 0.061 0.000 2.354 131 D HA 0.089 4.730 4.640 0.001 0.000 0.209 131 D C 0.569 176.986 176.300 0.195 0.000 1.015 131 D CA 0.357 54.451 54.000 0.156 0.000 0.867 131 D CB 0.264 41.160 40.800 0.161 0.000 0.933 131 D HN 0.483 nan 8.370 nan 0.000 0.520 132 R N -0.206 120.383 120.500 0.147 0.000 2.566 132 R HA 0.527 4.867 4.340 0.001 0.000 0.271 132 R C -2.311 174.036 176.300 0.077 0.000 1.071 132 R CA -0.689 55.505 56.100 0.156 0.000 0.915 132 R CB 1.972 32.330 30.300 0.096 0.000 1.228 132 R HN -0.097 nan 8.270 nan 0.000 0.449 133 V N 2.948 122.942 119.914 0.134 0.000 2.531 133 V HA 0.472 4.592 4.120 0.001 0.000 0.301 133 V C -0.602 175.703 176.094 0.353 0.000 1.034 133 V CA -0.635 61.759 62.300 0.157 0.000 0.865 133 V CB 2.160 33.992 31.823 0.015 0.000 0.995 133 V HN 0.821 nan 8.190 nan 0.000 0.424 134 T N 4.259 118.986 114.554 0.287 0.000 2.770 134 T HA 0.554 4.904 4.350 0.001 0.000 0.283 134 T C -0.399 174.494 174.700 0.320 0.000 0.988 134 T CA -0.404 61.875 62.100 0.298 0.000 0.957 134 T CB 1.525 70.500 68.868 0.178 0.000 0.930 134 T HN 0.335 nan 8.240 nan 0.000 0.443 135 V N 4.495 124.656 119.914 0.413 0.000 2.326 135 V HA 0.329 4.450 4.120 0.001 0.000 0.281 135 V C -0.044 176.172 176.094 0.202 0.000 1.015 135 V CA -0.794 61.662 62.300 0.259 0.000 0.823 135 V CB 1.280 33.176 31.823 0.121 0.000 1.009 135 V HN 0.727 nan 8.190 nan 0.000 0.436 136 V N 3.939 123.932 119.914 0.131 0.000 2.383 136 V HA 0.620 4.740 4.120 0.001 0.000 0.275 136 V C 0.303 176.435 176.094 0.064 0.000 1.036 136 V CA 0.100 62.462 62.300 0.104 0.000 0.889 136 V CB 1.475 33.345 31.823 0.078 0.000 0.985 136 V HN 0.820 nan 8.190 nan 0.000 0.459 137 S N 3.784 119.527 115.700 0.072 0.000 2.540 137 S HA 0.777 5.248 4.470 0.001 0.000 0.275 137 S C -1.120 173.516 174.600 0.059 0.000 1.123 137 S CA -0.779 57.443 58.200 0.036 0.000 0.907 137 S CB 1.701 64.897 63.200 -0.006 0.000 1.081 137 S HN 0.767 nan 8.310 nan 0.000 0.476 138 K N 3.061 123.479 120.400 0.031 0.000 2.541 138 K HA 0.446 4.766 4.320 0.001 0.000 0.250 138 K C -1.205 175.405 176.600 0.017 0.000 0.950 138 K CA -0.506 55.804 56.287 0.037 0.000 0.805 138 K CB 1.148 33.662 32.500 0.024 0.000 1.166 138 K HN 0.624 nan 8.250 nan 0.000 0.430 139 N N 3.152 121.868 118.700 0.027 0.000 2.384 139 N HA 0.209 4.949 4.740 0.001 0.000 0.301 139 N C -0.076 175.445 175.510 0.018 0.000 1.133 139 N CA -0.430 52.626 53.050 0.010 0.000 0.853 139 N CB 1.239 39.730 38.487 0.007 0.000 1.241 139 N HN 0.542 nan 8.380 nan 0.000 0.502 140 N N 1.667 120.371 118.700 0.007 0.000 2.149 140 N HA -0.185 4.555 4.740 0.001 0.000 0.188 140 N C 1.255 176.775 175.510 0.016 0.000 1.019 140 N CA 1.764 54.819 53.050 0.008 0.000 0.857 140 N CB -0.471 38.017 38.487 0.001 0.000 0.997 140 N HN 0.837 nan 8.380 nan 0.000 0.426 141 E N 0.447 120.657 120.200 0.016 0.000 2.511 141 E HA -0.013 4.337 4.350 0.001 0.000 0.196 141 E C 0.425 177.045 176.600 0.035 0.000 1.066 141 E CA 0.622 57.033 56.400 0.020 0.000 0.871 141 E CB -0.016 29.692 29.700 0.012 0.000 0.863 141 E HN 0.256 nan 8.360 nan 0.000 0.520 142 D N -2.348 118.084 120.400 0.053 0.000 2.798 142 D HA 0.469 5.110 4.640 0.001 0.000 0.308 142 D C -0.931 175.439 176.300 0.117 0.000 1.187 142 D CA 0.416 54.475 54.000 0.097 0.000 1.033 142 D CB 1.250 42.117 40.800 0.111 0.000 1.445 142 D HN 0.238 nan 8.370 nan 0.000 0.550 143 D N -1.087 119.430 120.400 0.195 0.000 2.437 143 D HA 0.679 5.320 4.640 0.001 0.000 0.259 143 D C -0.103 176.250 176.300 0.090 0.000 1.118 143 D CA -0.094 53.959 54.000 0.088 0.000 1.017 143 D CB 0.938 41.734 40.800 -0.007 0.000 1.120 143 D HN 0.500 nan 8.370 nan 0.000 0.541 144 A N -0.144 122.634 122.820 -0.071 0.000 2.366 144 A HA 0.614 4.935 4.320 0.001 0.000 0.272 144 A C -1.219 176.251 177.584 -0.190 0.000 1.135 144 A CA -0.024 51.991 52.037 -0.036 0.000 0.804 144 A CB -0.187 18.791 19.000 -0.036 0.000 1.064 144 A HN 0.571 nan 8.150 nan 0.000 0.499 145 Y N 0.030 120.354 120.300 0.041 0.000 2.536 145 Y HA 0.552 5.102 4.550 0.001 0.000 0.347 145 Y C 0.453 176.407 175.900 0.091 0.000 1.000 145 Y CA -0.402 57.736 58.100 0.064 0.000 1.051 145 Y CB 2.684 41.188 38.460 0.073 0.000 1.259 145 Y HN 0.559 nan 8.280 nan 0.000 0.468 146 T N 1.739 116.453 114.554 0.265 0.000 2.809 146 T HA 0.157 4.507 4.350 0.001 0.000 0.284 146 T C -1.476 173.415 174.700 0.317 0.000 0.992 146 T CA -0.568 61.676 62.100 0.240 0.000 0.957 146 T CB 0.319 69.277 68.868 0.151 0.000 0.942 146 T HN 0.566 nan 8.240 nan 0.000 0.439 147 W N 3.259 124.640 121.300 0.136 0.000 2.390 147 W HA 0.581 5.242 4.660 0.001 0.000 0.312 147 W C -0.187 176.442 176.519 0.185 0.000 1.123 147 W CA -0.435 57.010 57.345 0.166 0.000 1.202 147 W CB 0.646 30.170 29.460 0.106 0.000 1.251 147 W HN 0.608 nan 8.180 nan 0.000 0.511 148 E N 4.216 124.309 120.200 -0.177 0.000 2.290 148 E HA 0.455 4.805 4.350 0.001 0.000 0.274 148 E C -1.710 174.609 176.600 -0.469 0.000 0.889 148 E CA -0.605 55.690 56.400 -0.175 0.000 0.760 148 E CB 2.014 31.704 29.700 -0.016 0.000 1.206 148 E HN 0.232 nan 8.360 nan 0.000 0.419 149 S N 2.043 117.579 115.700 -0.274 0.000 2.566 149 S HA 0.318 4.788 4.470 0.001 0.000 0.273 149 S C -0.691 174.060 174.600 0.251 0.000 1.157 149 S CA -0.533 57.644 58.200 -0.039 0.000 0.938 149 S CB 1.672 64.884 63.200 0.020 0.000 1.087 149 S HN 0.357 nan 8.310 nan 0.000 0.474 150 S N 2.926 118.740 115.700 0.190 0.000 2.582 150 S HA 0.611 5.082 4.470 0.001 0.000 0.234 150 S C 0.817 175.533 174.600 0.193 0.000 0.961 150 S CA 0.359 58.686 58.200 0.213 0.000 0.953 150 S CB -0.373 62.892 63.200 0.108 0.000 0.800 150 S HN 1.486 nan 8.310 nan 0.000 0.471 151 A N 0.943 123.868 122.820 0.175 0.000 5.818 151 A HA 0.146 4.466 4.320 0.001 0.000 0.265 151 A C 1.223 178.883 177.584 0.127 0.000 2.155 151 A CA 0.409 52.482 52.037 0.060 0.000 0.711 151 A CB -1.856 17.077 19.000 -0.111 0.000 1.085 151 A HN 1.750 nan 8.150 nan 0.000 0.357 152 G N -1.948 106.894 108.800 0.070 0.000 2.198 152 G HA2 0.361 4.321 3.960 0.001 0.000 0.260 152 G HA3 0.361 4.321 3.960 0.001 0.000 0.260 152 G C 1.407 176.376 174.900 0.115 0.000 1.025 152 G CA 0.959 46.102 45.100 0.071 0.000 0.769 152 G HN 3.180 nan 8.290 nan 0.000 0.507 153 G N -2.316 106.612 108.800 0.214 0.000 2.234 153 G HA2 0.057 4.017 3.960 0.001 0.000 0.260 153 G HA3 0.057 4.017 3.960 0.001 0.000 0.260 153 G C 0.810 175.904 174.900 0.323 0.000 0.987 153 G CA 1.613 46.899 45.100 0.310 0.000 0.625 153 G HN 2.533 nan 8.290 nan 0.000 0.532 154 T N -1.082 113.579 114.554 0.179 0.000 2.930 154 T HA 0.831 5.181 4.350 0.001 0.000 0.290 154 T C -0.489 174.120 174.700 -0.152 0.000 1.052 154 T CA -0.274 61.764 62.100 -0.105 0.000 1.017 154 T CB 2.614 71.406 68.868 -0.127 0.000 1.137 154 T HN 1.609 nan 8.240 nan 0.000 0.511 155 F N -1.434 118.191 119.950 -0.542 0.000 2.654 155 F HA 0.765 5.293 4.527 0.001 0.000 0.308 155 F C -0.735 174.788 175.800 -0.461 0.000 1.108 155 F CA -1.082 56.541 58.000 -0.628 0.000 0.957 155 F CB 1.334 39.738 39.000 -0.992 0.000 1.309 155 F HN 0.869 nan 8.300 nan 0.000 0.446 156 T N 0.095 114.459 114.554 -0.317 0.000 2.885 156 T HA 0.716 5.066 4.350 0.001 0.000 0.285 156 T C -1.505 173.163 174.700 -0.053 0.000 1.019 156 T CA -0.918 61.049 62.100 -0.222 0.000 1.010 156 T CB 1.670 70.454 68.868 -0.140 0.000 1.022 156 T HN 1.374 nan 8.240 nan 0.000 0.466 157 V N 2.653 122.584 119.914 0.028 0.000 2.419 157 V HA 0.595 4.716 4.120 0.001 0.000 0.287 157 V C -0.858 175.343 176.094 0.179 0.000 1.017 157 V CA -0.146 62.266 62.300 0.186 0.000 0.844 157 V CB 1.241 33.224 31.823 0.267 0.000 1.011 157 V HN 1.211 nan 8.190 nan 0.000 0.429 158 T N 4.365 119.042 114.554 0.205 0.000 2.855 158 T HA 0.345 4.695 4.350 0.001 0.000 0.281 158 T C 0.035 174.836 174.700 0.168 0.000 1.007 158 T CA -0.284 61.910 62.100 0.158 0.000 1.009 158 T CB 1.575 70.487 68.868 0.073 0.000 0.983 158 T HN 0.706 nan 8.240 nan 0.000 0.455 159 S N 2.335 118.054 115.700 0.032 0.000 2.429 159 S HA 0.462 4.932 4.470 0.001 0.000 0.292 159 S C 0.342 174.798 174.600 -0.241 0.000 1.183 159 S CA -0.322 57.644 58.200 -0.390 0.000 1.088 159 S CB -1.050 61.959 63.200 -0.319 0.000 1.018 159 S HN 0.988 nan 8.310 nan 0.000 0.511 160 T N 5.898 120.302 114.554 -0.250 0.000 3.209 160 T HA 0.574 4.924 4.350 0.001 0.000 0.366 160 T C -2.271 172.364 174.700 -0.108 0.000 1.293 160 T CA -1.488 60.544 62.100 -0.114 0.000 1.417 160 T CB 0.275 69.126 68.868 -0.029 0.000 1.013 160 T HN 0.418 nan 8.240 nan 0.000 0.572 167 R N -1.356 119.141 120.500 -0.006 0.000 3.791 167 R HA 0.437 4.777 4.340 0.001 0.000 0.261 167 R C -0.382 175.904 176.300 -0.023 0.000 0.979 167 R CA 0.622 56.714 56.100 -0.013 0.000 1.020 167 R CB 0.579 30.867 30.300 -0.019 0.000 1.256 167 R HN 1.907 nan 8.270 nan 0.000 0.563 168 G N 0.953 109.735 108.800 -0.030 0.000 2.396 168 G HA2 -0.056 3.905 3.960 0.001 0.000 0.254 168 G HA3 -0.056 3.905 3.960 0.001 0.000 0.254 168 G C -1.381 173.498 174.900 -0.036 0.000 1.248 168 G CA -0.314 44.759 45.100 -0.046 0.000 1.033 168 G HN 0.657 nan 8.290 nan 0.000 0.502 169 T N -0.032 114.495 114.554 -0.044 0.000 2.893 169 T HA 0.724 5.075 4.350 0.001 0.000 0.291 169 T C -0.152 174.539 174.700 -0.015 0.000 1.028 169 T CA -0.549 61.530 62.100 -0.034 0.000 0.995 169 T CB 2.087 70.916 68.868 -0.065 0.000 1.051 169 T HN 0.767 nan 8.240 nan 0.000 0.470 170 R N 2.507 123.013 120.500 0.010 0.000 2.473 170 R HA 0.574 4.915 4.340 0.001 0.000 0.303 170 R C -1.367 174.967 176.300 0.057 0.000 1.002 170 R CA -0.531 55.586 56.100 0.028 0.000 0.884 170 R CB 0.435 30.755 30.300 0.033 0.000 1.173 170 R HN 0.615 nan 8.270 nan 0.000 0.464 171 I N 5.394 126.002 120.570 0.063 0.000 2.328 171 I HA 0.260 4.430 4.170 0.001 0.000 0.287 171 I C -0.444 175.728 176.117 0.092 0.000 1.012 171 I CA -1.000 60.363 61.300 0.104 0.000 1.195 171 I CB 1.852 39.929 38.000 0.127 0.000 1.350 171 I HN 0.266 nan 8.210 nan 0.000 0.464 172 V N 7.766 127.744 119.914 0.107 0.000 2.350 172 V HA 0.326 4.447 4.120 0.001 0.000 0.276 172 V C -0.070 176.070 176.094 0.077 0.000 1.028 172 V CA -0.533 61.820 62.300 0.088 0.000 0.860 172 V CB 1.291 33.170 31.823 0.094 0.000 0.990 172 V HN 0.423 nan 8.190 nan 0.000 0.453 173 L N 4.797 126.042 121.223 0.036 0.000 2.265 173 L HA 0.411 4.751 4.340 0.001 0.000 0.289 173 L C 0.356 177.224 176.870 -0.004 0.000 1.033 173 L CA -0.111 54.713 54.840 -0.026 0.000 0.814 173 L CB 0.809 42.803 42.059 -0.108 0.000 1.203 173 L HN 0.618 nan 8.230 nan 0.000 0.423 174 H N 5.435 124.477 119.070 -0.048 0.000 2.911 174 H HA 0.273 4.830 4.556 0.001 0.000 0.273 174 H C -0.495 174.802 175.328 -0.052 0.000 1.157 174 H CA -0.615 55.417 56.048 -0.025 0.000 1.402 174 H CB 0.467 30.229 29.762 0.000 0.000 1.463 174 H HN 0.481 nan 8.280 nan 0.000 0.475 175 L N 4.808 125.790 121.223 -0.402 0.000 2.456 175 L HA 0.062 4.403 4.340 0.001 0.000 0.272 175 L C 1.053 177.782 176.870 -0.235 0.000 1.189 175 L CA 0.141 54.818 54.840 -0.271 0.000 0.846 175 L CB 0.478 42.430 42.059 -0.178 0.000 1.111 175 L HN 0.459 nan 8.230 nan 0.000 0.475 176 K N 1.568 121.910 120.400 -0.096 0.000 2.319 176 K HA 0.055 4.375 4.320 0.001 0.000 0.265 176 K C 1.350 177.937 176.600 -0.022 0.000 1.000 176 K CA 0.474 56.750 56.287 -0.019 0.000 0.943 176 K CB 0.739 33.243 32.500 0.006 0.000 0.950 176 K HN 0.718 nan 8.250 nan 0.000 0.485 177 E N 2.562 122.767 120.200 0.008 0.000 2.114 177 E HA -0.246 4.105 4.350 0.001 0.000 0.199 177 E C 1.190 177.792 176.600 0.004 0.000 1.008 177 E CA 2.189 58.594 56.400 0.007 0.000 0.810 177 E CB -0.760 28.955 29.700 0.025 0.000 0.739 177 E HN 0.831 nan 8.360 nan 0.000 0.456 178 D N -0.838 119.571 120.400 0.014 0.000 2.363 178 D HA -0.078 4.562 4.640 0.001 0.000 0.226 178 D C 0.875 177.185 176.300 0.017 0.000 1.020 178 D CA 0.491 54.500 54.000 0.015 0.000 0.892 178 D CB 0.157 40.974 40.800 0.029 0.000 0.900 178 D HN 0.365 nan 8.370 nan 0.000 0.531 179 Q N 0.209 120.024 119.800 0.025 0.000 2.186 179 Q HA 0.136 4.477 4.340 0.001 0.000 0.241 179 Q C 1.133 177.169 176.000 0.060 0.000 0.849 179 Q CA -0.067 55.786 55.803 0.083 0.000 1.053 179 Q CB 0.854 29.663 28.738 0.119 0.000 1.146 179 Q HN 0.313 nan 8.270 nan 0.000 0.475 180 Q N 0.299 120.091 119.800 -0.014 0.000 2.488 180 Q HA -0.130 4.211 4.340 0.001 0.000 0.211 180 Q C 1.453 177.419 176.000 -0.056 0.000 0.967 180 Q CA 0.643 56.430 55.803 -0.027 0.000 0.926 180 Q CB 0.237 28.956 28.738 -0.031 0.000 0.992 180 Q HN 0.678 nan 8.270 nan 0.000 0.506 181 E N -0.550 119.556 120.200 -0.158 0.000 2.204 181 E HA -0.190 4.161 4.350 0.001 0.000 0.195 181 E C 0.600 177.046 176.600 -0.256 0.000 0.990 181 E CA 0.862 57.106 56.400 -0.259 0.000 0.821 181 E CB -0.474 28.980 29.700 -0.412 0.000 0.750 181 E HN 0.447 nan 8.360 nan 0.000 0.477 182 Y N 0.808 121.134 120.300 0.044 0.000 2.488 182 Y HA 0.153 4.703 4.550 0.000 0.000 0.319 182 Y C 1.543 177.481 175.900 0.063 0.000 1.212 182 Y CA 0.127 58.284 58.100 0.095 0.000 1.273 182 Y CB 0.087 38.654 38.460 0.178 0.000 1.074 182 Y HN 0.040 nan 8.280 nan 0.000 0.503 183 L N -0.868 120.415 121.223 0.099 0.000 2.575 183 L HA 0.137 4.477 4.340 0.001 0.000 0.228 183 L C 0.434 177.328 176.870 0.039 0.000 1.075 183 L CA 0.129 55.006 54.840 0.062 0.000 0.867 183 L CB 0.224 42.299 42.059 0.027 0.000 1.097 183 L HN 0.074 nan 8.230 nan 0.000 0.485 184 E N 0.989 121.200 120.200 0.018 0.000 2.360 184 E HA -0.070 4.280 4.350 0.001 0.000 0.269 184 E C 0.644 177.258 176.600 0.023 0.000 1.022 184 E CA -0.059 56.345 56.400 0.005 0.000 0.887 184 E CB 1.158 30.844 29.700 -0.023 0.000 0.990 184 E HN 0.113 nan 8.360 nan 0.000 0.426 185 E N 3.447 123.658 120.200 0.019 0.000 2.047 185 E HA -0.283 4.067 4.350 0.001 0.000 0.191 185 E C 2.388 179.001 176.600 0.023 0.000 0.987 185 E CA 1.509 57.923 56.400 0.023 0.000 0.799 185 E CB 0.125 29.835 29.700 0.016 0.000 0.752 185 E HN 0.535 nan 8.360 nan 0.000 0.449 186 R N 1.204 121.712 120.500 0.014 0.000 2.073 186 R HA -0.142 4.198 4.340 0.001 0.000 0.234 186 R C 2.157 178.468 176.300 0.019 0.000 1.134 186 R CA 1.933 58.040 56.100 0.012 0.000 0.952 186 R CB -1.252 29.051 30.300 0.004 0.000 0.850 186 R HN 0.083 nan 8.270 nan 0.000 0.433 187 R N 0.565 121.073 120.500 0.013 0.000 2.083 187 R HA 0.023 4.363 4.340 0.001 0.000 0.237 187 R C 2.300 178.642 176.300 0.070 0.000 1.137 187 R CA 2.011 58.123 56.100 0.020 0.000 0.951 187 R CB -0.708 29.572 30.300 -0.034 0.000 0.851 187 R HN 0.531 nan 8.270 nan 0.000 0.434 188 L N -0.120 121.150 121.223 0.078 0.000 2.044 188 L HA -0.079 4.261 4.340 0.001 0.000 0.205 188 L C 2.892 179.797 176.870 0.060 0.000 1.075 188 L CA 1.964 56.858 54.840 0.090 0.000 0.747 188 L CB -0.807 41.305 42.059 0.088 0.000 0.903 188 L HN 0.341 nan 8.230 nan 0.000 0.435 189 K N 0.020 120.447 120.400 0.044 0.000 2.020 189 K HA -0.259 4.062 4.320 0.001 0.000 0.212 189 K C 1.748 178.370 176.600 0.038 0.000 1.050 189 K CA 2.223 58.530 56.287 0.034 0.000 0.929 189 K CB -1.267 31.248 32.500 0.025 0.000 0.714 189 K HN 0.364 nan 8.250 nan 0.000 0.443 190 D N 0.032 120.456 120.400 0.040 0.000 2.144 190 D HA -0.089 4.551 4.640 0.001 0.000 0.199 190 D C 1.939 178.280 176.300 0.068 0.000 0.984 190 D CA 1.236 55.263 54.000 0.044 0.000 0.834 190 D CB -0.185 40.639 40.800 0.039 0.000 0.955 190 D HN 0.245 nan 8.370 nan 0.000 0.465 191 L N 0.749 122.023 121.223 0.085 0.000 2.093 191 L HA -0.054 4.286 4.340 0.001 0.000 0.208 191 L C 2.169 179.099 176.870 0.100 0.000 1.085 191 L CA 1.096 56.003 54.840 0.112 0.000 0.755 191 L CB -0.305 41.817 42.059 0.105 0.000 0.904 191 L HN -0.037 nan 8.230 nan 0.000 0.435 192 I N -0.471 120.137 120.570 0.062 0.000 2.233 192 I HA -0.269 3.902 4.170 0.001 0.000 0.243 192 I C 2.833 178.988 176.117 0.063 0.000 1.093 192 I CA 1.481 62.812 61.300 0.051 0.000 1.380 192 I CB -0.726 37.292 38.000 0.029 0.000 1.067 192 I HN 0.224 nan 8.210 nan 0.000 0.413 193 K N 1.364 121.793 120.400 0.047 0.000 2.032 193 K HA -0.226 4.094 4.320 0.001 0.000 0.209 193 K C 2.420 179.031 176.600 0.019 0.000 1.048 193 K CA 2.335 58.640 56.287 0.031 0.000 0.927 193 K CB -1.562 30.950 32.500 0.020 0.000 0.712 193 K HN 0.441 nan 8.250 nan 0.000 0.441 194 K N 0.471 120.882 120.400 0.019 0.000 2.057 194 K HA -0.144 4.176 4.320 0.001 0.000 0.207 194 K C 1.940 178.396 176.600 -0.240 0.000 1.049 194 K CA 1.740 57.978 56.287 -0.082 0.000 0.931 194 K CB -0.608 31.885 32.500 -0.012 0.000 0.714 194 K HN 0.859 nan 8.250 nan 0.000 0.440 195 H N -1.540 117.559 119.070 0.047 0.000 2.674 195 H HA 0.378 4.935 4.556 0.001 0.000 0.274 195 H C 0.026 175.480 175.328 0.210 0.000 1.121 195 H CA 0.587 56.682 56.048 0.078 0.000 1.132 195 H CB 0.685 30.473 29.762 0.044 0.000 1.606 195 H HN 0.495 nan 8.280 nan 0.000 0.558 196 S N 0.794 116.634 115.700 0.233 0.000 2.395 196 S HA 0.494 4.964 4.470 0.001 0.000 0.207 196 S C 0.721 175.406 174.600 0.143 0.000 1.454 196 S CA 0.050 58.385 58.200 0.225 0.000 1.211 196 S CB 0.296 63.560 63.200 0.107 0.000 1.093 196 S HN 0.436 nan 8.310 nan 0.000 0.472 197 E N 0.687 121.017 120.200 0.216 0.000 2.633 197 E HA 0.303 4.653 4.350 0.001 0.000 0.222 197 E C 0.850 177.552 176.600 0.170 0.000 0.899 197 E CA 0.570 57.046 56.400 0.127 0.000 1.292 197 E CB -0.983 28.767 29.700 0.082 0.000 1.257 197 E HN 1.212 nan 8.360 nan 0.000 0.626 198 F N -0.802 119.144 119.950 -0.006 0.000 2.776 198 F HA 0.615 5.144 4.527 0.003 0.000 0.300 198 F C 1.084 176.884 175.800 0.001 0.000 1.116 198 F CA -0.088 57.909 58.000 -0.004 0.000 1.375 198 F CB 0.142 39.144 39.000 0.003 0.000 1.109 198 F HN 0.110 nan 8.300 nan 0.000 0.585 199 I N 1.611 121.970 120.570 -0.350 0.000 2.365 199 I HA 0.714 4.884 4.170 0.001 0.000 0.291 199 I C 1.100 177.115 176.117 -0.170 0.000 1.004 199 I CA -0.301 60.803 61.300 -0.326 0.000 1.311 199 I CB 0.449 38.268 38.000 -0.302 0.000 1.401 199 I HN 0.318 nan 8.210 nan 0.000 0.491 200 G N 3.810 112.467 108.800 -0.239 0.000 3.814 200 G HA2 0.483 4.443 3.960 0.001 0.000 0.293 200 G HA3 0.483 4.443 3.960 0.001 0.000 0.293 200 G C -0.334 174.135 174.900 -0.718 0.000 1.243 200 G CA 0.086 44.939 45.100 -0.412 0.000 1.053 200 G HN 0.702 nan 8.290 nan 0.000 0.562 201 Y N -1.450 118.801 120.300 -0.080 0.000 2.524 201 Y HA 0.445 4.996 4.550 0.001 0.000 0.347 201 Y C 0.419 176.288 175.900 -0.052 0.000 1.005 201 Y CA -0.927 57.135 58.100 -0.064 0.000 1.025 201 Y CB 1.173 39.589 38.460 -0.075 0.000 1.275 201 Y HN 0.101 nan 8.280 nan 0.000 0.460 202 D N 2.448 122.915 120.400 0.111 0.000 2.424 202 D HA 0.488 5.128 4.640 0.001 0.000 0.244 202 D C -0.481 175.848 176.300 0.049 0.000 1.134 202 D CA -0.067 53.965 54.000 0.053 0.000 0.881 202 D CB 0.413 41.235 40.800 0.038 0.000 1.191 202 D HN 0.511 nan 8.370 nan 0.000 0.445 203 I N 1.816 122.402 120.570 0.027 0.000 2.330 203 I HA 0.222 4.392 4.170 0.001 0.000 0.286 203 I C 0.147 176.271 176.117 0.010 0.000 1.025 203 I CA -0.452 60.857 61.300 0.015 0.000 1.197 203 I CB 1.461 39.467 38.000 0.010 0.000 1.358 203 I HN 0.450 nan 8.210 nan 0.000 0.467 204 E N 5.867 126.071 120.200 0.006 0.000 2.229 204 E HA 0.375 4.725 4.350 0.001 0.000 0.283 204 E C -0.927 175.677 176.600 0.006 0.000 1.030 204 E CA -0.745 55.657 56.400 0.004 0.000 0.836 204 E CB 1.943 31.642 29.700 -0.002 0.000 1.068 204 E HN 0.303 nan 8.360 nan 0.000 0.401 205 L N 3.121 124.349 121.223 0.009 0.000 2.280 205 L HA 0.476 4.816 4.340 0.001 0.000 0.287 205 L C -0.416 176.462 176.870 0.013 0.000 1.023 205 L CA -0.177 54.672 54.840 0.015 0.000 0.819 205 L CB 1.048 43.118 42.059 0.019 0.000 1.212 205 L HN 0.658 nan 8.230 nan 0.000 0.420 206 M N 6.046 125.655 119.600 0.015 0.000 2.435 206 M HA 0.720 5.200 4.480 0.001 0.000 0.344 206 M C -0.005 176.305 176.300 0.016 0.000 1.329 206 M CA 0.157 55.465 55.300 0.013 0.000 1.320 206 M CB -0.425 32.181 32.600 0.011 0.000 1.309 206 M HN 0.809 nan 8.290 nan 0.000 0.451 207 V N 2.065 121.987 119.914 0.014 0.000 2.732 207 V HA 0.820 4.940 4.120 0.001 0.000 0.297 207 V C 0.407 176.508 176.094 0.012 0.000 1.060 207 V CA -0.081 62.228 62.300 0.014 0.000 1.038 207 V CB 0.152 31.983 31.823 0.013 0.000 1.003 207 V HN 1.235 nan 8.190 nan 0.000 0.481 208 E N 0.000 120.207 120.200 0.012 0.000 2.725 208 E HA 0.000 4.350 4.350 0.001 0.000 0.291 208 E CA 0.000 56.406 56.400 0.011 0.000 0.976 208 E CB 0.000 29.707 29.700 0.011 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440