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 3ob7_1_A DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP T 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.337 177.300 0.062 0.000 1.155 26 P CA 0.000 63.130 63.100 0.050 0.000 0.800 26 P CB 0.000 31.734 31.700 0.056 0.000 0.726 27 P HA 0.034 nan 4.420 nan 0.000 0.262 27 P C 0.344 177.705 177.300 0.102 0.000 1.199 27 P CA 0.422 63.559 63.100 0.063 0.000 0.763 27 P CB 0.751 32.472 31.700 0.035 0.000 0.790 28 H N 1.385 120.448 119.070 -0.012 0.000 3.152 28 H HA -0.073 4.483 4.556 -0.000 0.000 0.319 28 H C 1.675 177.014 175.328 0.019 0.000 0.994 28 H CA 0.668 56.693 56.048 -0.038 0.000 1.370 28 H CB 0.796 30.497 29.762 -0.102 0.000 1.322 28 H HN 0.699 nan 8.280 nan 0.000 0.590 29 G N 3.224 111.905 108.800 -0.199 0.000 2.408 29 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 29 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 29 G C 1.298 176.282 174.900 0.139 0.000 1.150 29 G CA 0.654 45.787 45.100 0.056 0.000 0.776 29 G HN 0.803 nan 8.290 nan 0.000 0.542 30 E N -0.162 120.055 120.200 0.028 0.000 2.401 30 E HA 0.007 4.357 4.350 -0.000 0.000 0.199 30 E C 2.217 179.005 176.600 0.314 0.000 1.023 30 E CA 0.108 56.714 56.400 0.344 0.000 0.859 30 E CB -0.180 29.663 29.700 0.238 0.000 0.780 30 E HN 0.454 nan 8.360 nan 0.000 0.523 31 L N 0.309 121.641 121.223 0.181 0.000 2.217 31 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 31 L C 2.533 179.453 176.870 0.085 0.000 1.107 31 L CA 0.788 55.707 54.840 0.131 0.000 0.783 31 L CB -0.154 41.961 42.059 0.092 0.000 0.919 31 L HN 0.268 nan 8.230 nan 0.000 0.442 32 Q N -0.986 118.843 119.800 0.049 0.000 2.079 32 Q HA -0.258 4.081 4.340 -0.000 0.000 0.200 32 Q C 2.007 178.053 176.000 0.077 0.000 0.974 32 Q CA 1.953 57.738 55.803 -0.030 0.000 0.840 32 Q CB -0.176 28.425 28.738 -0.228 0.000 0.898 32 Q HN 0.553 nan 8.270 nan 0.000 0.430 33 Y N 1.190 121.542 120.300 0.087 0.000 2.089 33 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 33 Y C 2.054 178.018 175.900 0.106 0.000 1.139 33 Y CA 1.529 59.730 58.100 0.169 0.000 1.123 33 Y CB -0.244 38.402 38.460 0.309 0.000 0.980 33 Y HN 0.005 nan 8.280 nan 0.000 0.493 34 L N 0.320 121.510 121.223 -0.055 0.000 2.042 34 L HA -0.195 4.144 4.340 -0.000 0.000 0.210 34 L C 2.825 179.629 176.870 -0.110 0.000 1.076 34 L CA 1.322 56.050 54.840 -0.187 0.000 0.749 34 L CB -1.350 40.697 42.059 -0.020 0.000 0.893 34 L HN 0.456 nan 8.230 nan 0.000 0.432 35 G N -0.605 108.175 108.800 -0.034 0.000 2.469 35 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 35 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 35 G C 1.526 176.416 174.900 -0.016 0.000 1.136 35 G CA 0.693 45.781 45.100 -0.019 0.000 0.759 35 G HN 0.466 nan 8.290 nan 0.000 0.562 36 Q N -0.287 119.483 119.800 -0.050 0.000 2.119 36 Q HA 0.019 4.359 4.340 -0.000 0.000 0.201 36 Q C 2.636 178.625 176.000 -0.018 0.000 0.972 36 Q CA 0.925 56.707 55.803 -0.035 0.000 0.847 36 Q CB -0.157 28.551 28.738 -0.050 0.000 0.903 36 Q HN 0.549 nan 8.270 nan 0.000 0.433 37 I N 0.731 121.232 120.570 -0.115 0.000 2.163 37 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 37 I C 2.349 178.443 176.117 -0.037 0.000 1.081 37 I CA 1.164 62.402 61.300 -0.103 0.000 1.353 37 I CB -0.415 37.468 38.000 -0.194 0.000 1.054 37 I HN 0.239 nan 8.210 nan 0.000 0.407 38 Q N -0.160 119.620 119.800 -0.034 0.000 2.173 38 Q HA -0.327 4.013 4.340 -0.000 0.000 0.208 38 Q C 2.114 178.124 176.000 0.017 0.000 0.989 38 Q CA 2.257 58.055 55.803 -0.007 0.000 0.872 38 Q CB -0.390 28.348 28.738 0.001 0.000 0.909 38 Q HN 0.579 nan 8.270 nan 0.000 0.420 39 H N -0.052 118.990 119.070 -0.046 0.000 2.403 39 H HA 0.039 4.595 4.556 -0.000 0.000 0.298 39 H C 1.772 177.084 175.328 -0.026 0.000 1.059 39 H CA 1.117 57.144 56.048 -0.035 0.000 1.363 39 H CB 0.104 29.841 29.762 -0.041 0.000 1.410 39 H HN 0.132 nan 8.280 nan 0.000 0.528 40 I N -0.019 120.563 120.570 0.021 0.000 2.286 40 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 40 I C 1.943 178.023 176.117 -0.061 0.000 1.115 40 I CA 0.841 62.133 61.300 -0.014 0.000 1.392 40 I CB -0.156 37.859 38.000 0.026 0.000 1.065 40 I HN 0.280 nan 8.210 nan 0.000 0.418 41 L N 0.044 121.237 121.223 -0.049 0.000 1.961 41 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 41 L C 2.825 179.651 176.870 -0.072 0.000 1.072 41 L CA 1.307 56.122 54.840 -0.042 0.000 0.749 41 L CB -0.732 41.311 42.059 -0.027 0.000 0.889 41 L HN 0.202 nan 8.230 nan 0.000 0.432 42 R N -0.264 120.174 120.500 -0.103 0.000 2.091 42 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 42 R C 1.984 178.185 176.300 -0.164 0.000 1.136 42 R CA 2.232 58.261 56.100 -0.118 0.000 0.959 42 R CB -0.647 29.585 30.300 -0.113 0.000 0.856 42 R HN 0.436 nan 8.270 nan 0.000 0.437 43 C N -0.933 118.192 119.300 -0.292 0.000 2.935 43 C HA 0.384 4.844 4.460 -0.000 0.000 0.308 43 C C 1.376 176.272 174.990 -0.158 0.000 1.263 43 C CA -0.236 58.616 59.018 -0.277 0.000 1.738 43 C CB -0.346 27.088 27.740 -0.510 0.000 2.237 43 C HN 0.537 nan 8.230 nan 0.000 0.600 44 G N 0.944 109.668 108.800 -0.126 0.000 2.716 44 G HA2 0.417 4.377 3.960 -0.000 0.000 0.251 44 G HA3 0.417 4.377 3.960 -0.000 0.000 0.251 44 G C -0.278 174.614 174.900 -0.012 0.000 1.224 44 G CA 0.880 45.960 45.100 -0.033 0.000 0.891 44 G HN 0.747 nan 8.290 nan 0.000 0.561 45 V N -1.718 118.205 119.914 0.014 0.000 3.160 45 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 45 V C 0.042 176.149 176.094 0.023 0.000 1.181 45 V CA -1.510 60.798 62.300 0.014 0.000 1.047 45 V CB 1.899 33.730 31.823 0.013 0.000 1.068 45 V HN 0.891 nan 8.190 nan 0.000 0.441 46 R N 2.082 122.593 120.500 0.017 0.000 2.442 46 R HA 0.466 4.806 4.340 -0.000 0.000 0.291 46 R C -0.616 175.693 176.300 0.015 0.000 1.069 46 R CA -0.207 55.905 56.100 0.020 0.000 1.022 46 R CB 0.563 30.873 30.300 0.015 0.000 0.976 46 R HN 0.928 nan 8.270 nan 0.000 0.443 47 K N 3.820 124.229 120.400 0.015 0.000 2.581 47 K HA 0.173 4.493 4.320 -0.000 0.000 0.249 47 K C -1.535 175.061 176.600 -0.005 0.000 0.966 47 K CA -0.736 55.550 56.287 -0.001 0.000 0.811 47 K CB 1.328 33.823 32.500 -0.007 0.000 1.223 47 K HN 0.556 nan 8.250 nan 0.000 0.438 48 D N 3.239 123.635 120.400 -0.006 0.000 2.255 48 D HA 0.055 4.695 4.640 -0.000 0.000 0.249 48 D C 0.018 176.309 176.300 -0.014 0.000 1.078 48 D CA -0.004 53.996 54.000 0.001 0.000 0.896 48 D CB 1.529 42.331 40.800 0.003 0.000 1.194 48 D HN 0.647 nan 8.370 nan 0.000 0.429 49 D N 0.095 120.495 120.400 -0.000 0.000 2.469 49 D HA 0.079 4.719 4.640 -0.000 0.000 0.278 49 D C 1.127 177.433 176.300 0.009 0.000 1.231 49 D CA -0.397 53.596 54.000 -0.013 0.000 1.075 49 D CB 0.716 41.520 40.800 0.007 0.000 1.121 49 D HN 0.151 nan 8.370 nan 0.000 0.571 50 R N -1.188 119.324 120.500 0.020 0.000 2.083 50 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 50 R C 1.835 178.151 176.300 0.027 0.000 1.137 50 R CA 1.970 58.087 56.100 0.027 0.000 0.951 50 R CB -1.110 29.216 30.300 0.043 0.000 0.851 50 R HN 0.724 nan 8.270 nan 0.000 0.434 51 T N -2.458 112.117 114.554 0.035 0.000 3.252 51 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 51 T C 1.321 176.026 174.700 0.009 0.000 1.123 51 T CA 0.393 62.507 62.100 0.022 0.000 1.006 51 T CB 0.637 69.519 68.868 0.024 0.000 0.992 51 T HN 0.505 nan 8.240 nan 0.000 0.547 52 G N 0.945 109.751 108.800 0.010 0.000 2.225 52 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 52 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 52 G C 0.284 175.184 174.900 -0.000 0.000 0.988 52 G CA 0.074 45.175 45.100 0.002 0.000 0.625 52 G HN 0.670 nan 8.290 nan 0.000 0.527 53 T N 1.928 116.482 114.554 0.001 0.000 2.888 53 T HA 0.486 4.836 4.350 -0.000 0.000 0.301 53 T C 1.098 175.822 174.700 0.040 0.000 1.001 53 T CA 0.520 62.611 62.100 -0.015 0.000 1.147 53 T CB 1.333 70.159 68.868 -0.070 0.000 0.931 53 T HN 1.051 nan 8.240 nan 0.000 0.541 54 G N 2.130 110.946 108.800 0.027 0.000 2.503 54 G HA2 0.524 4.484 3.960 -0.000 0.000 0.257 54 G HA3 0.524 4.484 3.960 -0.000 0.000 0.257 54 G C 0.070 175.048 174.900 0.129 0.000 1.214 54 G CA -0.447 44.687 45.100 0.056 0.000 0.839 54 G HN 0.874 nan 8.290 nan 0.000 0.559 55 T N -1.494 113.122 114.554 0.102 0.000 2.864 55 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 55 T C -1.280 173.470 174.700 0.082 0.000 1.166 55 T CA -0.833 61.341 62.100 0.124 0.000 1.007 55 T CB 1.831 70.749 68.868 0.083 0.000 1.219 55 T HN 0.509 nan 8.240 nan 0.000 0.506 56 L N 2.898 124.176 121.223 0.092 0.000 2.313 56 L HA 0.809 5.149 4.340 -0.000 0.000 0.283 56 L C -0.214 176.709 176.870 0.089 0.000 1.013 56 L CA 0.281 55.162 54.840 0.067 0.000 0.816 56 L CB 1.412 43.503 42.059 0.053 0.000 1.236 56 L HN 1.149 nan 8.230 nan 0.000 0.419 57 S N 3.529 119.279 115.700 0.083 0.000 2.579 57 S HA 0.887 5.356 4.470 -0.000 0.000 0.272 57 S C -1.319 173.346 174.600 0.108 0.000 1.141 57 S CA -0.777 57.492 58.200 0.115 0.000 0.843 57 S CB 1.803 65.099 63.200 0.159 0.000 1.122 57 S HN 0.329 nan 8.310 nan 0.000 0.468 58 V N 2.136 122.129 119.914 0.132 0.000 2.540 58 V HA 0.546 4.665 4.120 -0.000 0.000 0.302 58 V C -1.087 175.122 176.094 0.190 0.000 1.035 58 V CA -0.700 61.688 62.300 0.147 0.000 0.873 58 V CB 1.547 33.461 31.823 0.153 0.000 0.992 58 V HN 0.915 nan 8.190 nan 0.000 0.428 59 F N 3.848 123.822 119.950 0.040 0.000 2.391 59 F HA 0.691 5.218 4.527 -0.000 0.000 0.359 59 F C 0.645 176.453 175.800 0.014 0.000 1.122 59 F CA 0.551 58.568 58.000 0.028 0.000 1.120 59 F CB 0.959 39.977 39.000 0.029 0.000 1.142 59 F HN 0.833 nan 8.300 nan 0.000 0.483 60 G N 7.376 115.769 108.800 -0.678 0.000 3.081 60 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.603 60 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.603 60 G C -1.203 173.509 174.900 -0.312 0.000 1.106 60 G CA -0.440 44.285 45.100 -0.626 0.000 1.001 60 G HN 0.716 nan 8.290 nan 0.000 0.445 61 M N 1.027 120.459 119.600 -0.280 0.000 2.667 61 M HA 0.708 5.188 4.480 -0.000 0.000 0.286 61 M C -0.256 175.907 176.300 -0.229 0.000 1.270 61 M CA -0.875 54.290 55.300 -0.226 0.000 0.826 61 M CB 2.831 35.317 32.600 -0.191 0.000 1.743 61 M HN 0.564 nan 8.290 nan 0.000 0.460 62 Q N 0.466 120.143 119.800 -0.205 0.000 2.377 62 Q HA 0.830 5.170 4.340 -0.000 0.000 0.279 62 Q C -2.230 173.664 176.000 -0.176 0.000 1.049 62 Q CA -0.563 55.127 55.803 -0.188 0.000 0.825 62 Q CB 3.282 31.919 28.738 -0.168 0.000 1.401 62 Q HN 0.882 nan 8.270 nan 0.000 0.404 63 A N 2.593 125.316 122.820 -0.163 0.000 2.572 63 A HA 0.799 5.119 4.320 -0.000 0.000 0.295 63 A C -1.789 175.649 177.584 -0.243 0.000 1.072 63 A CA -0.664 51.248 52.037 -0.209 0.000 0.691 63 A CB 2.046 20.963 19.000 -0.138 0.000 1.291 63 A HN 0.700 nan 8.150 nan 0.000 0.404 64 R N 0.858 121.132 120.500 -0.377 0.000 2.670 64 R HA 0.702 5.042 4.340 -0.000 0.000 0.289 64 R C -2.114 173.967 176.300 -0.365 0.000 0.965 64 R CA -0.406 55.541 56.100 -0.255 0.000 0.899 64 R CB 1.279 31.472 30.300 -0.178 0.000 1.173 64 R HN 0.721 nan 8.270 nan 0.000 0.456 65 Y N 0.971 121.269 120.300 -0.005 0.000 2.406 65 Y HA 0.260 4.810 4.550 -0.000 0.000 0.340 65 Y C 0.143 176.075 175.900 0.054 0.000 0.975 65 Y CA -0.639 57.490 58.100 0.048 0.000 1.056 65 Y CB 2.502 41.004 38.460 0.070 0.000 1.210 65 Y HN 0.539 nan 8.280 nan 0.000 0.448 66 S N 2.968 118.777 115.700 0.182 0.000 2.549 66 S HA 0.292 4.762 4.470 -0.000 0.000 0.279 66 S C 0.369 175.054 174.600 0.140 0.000 1.321 66 S CA -0.268 58.016 58.200 0.140 0.000 1.054 66 S CB 0.322 63.595 63.200 0.121 0.000 0.899 66 S HN 0.760 nan 8.310 nan 0.000 0.497 67 L N 4.370 125.675 121.223 0.137 0.000 2.693 67 L HA 0.303 4.643 4.340 -0.000 0.000 0.235 67 L C 0.767 177.748 176.870 0.184 0.000 1.127 67 L CA -0.094 54.852 54.840 0.177 0.000 0.914 67 L CB 0.049 42.205 42.059 0.163 0.000 1.193 67 L HN 0.502 nan 8.230 nan 0.000 0.502 68 R N 1.419 121.997 120.500 0.131 0.000 2.291 68 R HA -0.001 4.338 4.340 -0.000 0.000 0.333 68 R C 0.205 176.594 176.300 0.148 0.000 1.082 68 R CA -0.066 56.100 56.100 0.109 0.000 0.948 68 R CB 0.148 30.497 30.300 0.081 0.000 1.009 68 R HN 0.109 nan 8.270 nan 0.000 0.460 69 D N 0.577 121.081 120.400 0.173 0.000 2.673 69 D HA -0.215 4.425 4.640 -0.000 0.000 0.186 69 D C -0.221 176.211 176.300 0.219 0.000 1.079 69 D CA 1.801 55.911 54.000 0.183 0.000 1.050 69 D CB 0.046 40.920 40.800 0.124 0.000 1.118 69 D HN 0.674 nan 8.370 nan 0.000 0.426 70 E N -1.430 118.913 120.200 0.238 0.000 2.285 70 E HA 0.587 4.936 4.350 -0.000 0.000 0.254 70 E C -0.777 175.944 176.600 0.202 0.000 1.011 70 E CA -0.722 55.815 56.400 0.227 0.000 0.873 70 E CB 1.318 31.166 29.700 0.246 0.000 1.229 70 E HN 0.018 nan 8.360 nan 0.000 0.422 71 F N 2.187 122.083 119.950 -0.090 0.000 3.051 71 F HA 0.251 4.778 4.527 -0.000 0.000 0.363 71 F C -2.323 173.120 175.800 -0.594 0.000 1.257 71 F CA -2.095 55.700 58.000 -0.341 0.000 1.126 71 F CB 1.606 40.299 39.000 -0.512 0.000 1.476 71 F HN 0.166 nan 8.300 nan 0.000 0.576 72 P HA -0.092 nan 4.420 nan 0.000 0.218 72 P C -0.250 176.434 177.300 -1.028 0.000 1.473 72 P CA 0.253 62.339 63.100 -1.690 0.000 0.957 72 P CB -0.129 30.860 31.700 -1.186 0.000 1.772 73 L N 2.633 123.537 121.223 -0.531 0.000 2.352 73 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 73 L C 0.384 177.328 176.870 0.124 0.000 1.109 73 L CA -0.804 53.901 54.840 -0.224 0.000 0.952 73 L CB -0.519 41.261 42.059 -0.467 0.000 1.314 73 L HN 0.039 nan 8.230 nan 0.000 0.427 74 L N 3.700 125.021 121.223 0.163 0.000 2.837 74 L HA -0.167 4.173 4.340 -0.000 0.000 0.300 74 L C 1.464 178.655 176.870 0.534 0.000 1.211 74 L CA 1.098 56.180 54.840 0.404 0.000 0.890 74 L CB -0.148 41.985 42.059 0.124 0.000 1.200 74 L HN 0.776 nan 8.230 nan 0.000 0.492 75 T N -3.503 111.343 114.554 0.486 0.000 3.015 75 T HA -0.069 4.281 4.350 -0.000 0.000 0.250 75 T C 1.535 176.369 174.700 0.224 0.000 1.057 75 T CA 0.460 62.731 62.100 0.284 0.000 1.066 75 T CB -0.094 68.873 68.868 0.165 0.000 0.959 75 T HN 0.732 nan 8.240 nan 0.000 0.488 76 T N -0.617 114.130 114.554 0.322 0.000 3.228 76 T HA 0.198 4.548 4.350 -0.000 0.000 0.261 76 T C 0.273 175.133 174.700 0.267 0.000 1.171 76 T CA 0.049 62.359 62.100 0.349 0.000 1.056 76 T CB -0.505 68.542 68.868 0.299 0.000 0.938 76 T HN 0.607 nan 8.240 nan 0.000 0.539 77 K N -0.060 120.483 120.400 0.239 0.000 2.653 77 K HA 0.285 4.605 4.320 -0.000 0.000 0.274 77 K C -1.362 175.361 176.600 0.204 0.000 0.974 77 K CA -0.846 55.556 56.287 0.192 0.000 0.868 77 K CB 1.559 34.176 32.500 0.195 0.000 1.408 77 K HN 0.133 nan 8.250 nan 0.000 0.397 78 R N 2.419 123.019 120.500 0.168 0.000 2.438 78 R HA 0.336 4.676 4.340 -0.000 0.000 0.287 78 R C -1.114 175.358 176.300 0.288 0.000 1.077 78 R CA -0.326 55.911 56.100 0.228 0.000 1.034 78 R CB 0.872 31.261 30.300 0.149 0.000 0.993 78 R HN 0.275 nan 8.270 nan 0.000 0.459 79 V N 6.124 126.268 119.914 0.383 0.000 2.384 79 V HA 0.154 4.274 4.120 -0.000 0.000 0.287 79 V C -0.032 176.283 176.094 0.368 0.000 1.020 79 V CA -0.715 61.773 62.300 0.314 0.000 0.850 79 V CB 1.214 33.152 31.823 0.192 0.000 0.987 79 V HN 0.679 nan 8.190 nan 0.000 0.436 80 F N 6.121 126.193 119.950 0.203 0.000 2.573 80 F HA -0.026 4.500 4.527 -0.000 0.000 0.345 80 F C 1.116 176.932 175.800 0.026 0.000 1.273 80 F CA -0.556 57.548 58.000 0.174 0.000 1.190 80 F CB -0.447 38.718 39.000 0.274 0.000 1.654 80 F HN 0.841 nan 8.300 nan 0.000 0.682 81 W N 4.610 125.934 121.300 0.040 0.000 2.363 81 W HA -0.233 4.426 4.660 -0.000 0.000 0.296 81 W C 1.754 178.076 176.519 -0.327 0.000 1.212 81 W CA 1.561 58.746 57.345 -0.267 0.000 1.260 81 W CB -0.082 29.216 29.460 -0.270 0.000 1.131 81 W HN 0.472 nan 8.180 nan 0.000 0.530 82 K N 0.485 120.777 120.400 -0.180 0.000 2.147 82 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 82 K C 2.183 178.310 176.600 -0.790 0.000 1.049 82 K CA 1.783 57.845 56.287 -0.375 0.000 0.936 82 K CB -0.692 31.858 32.500 0.083 0.000 0.722 82 K HN 0.167 nan 8.250 nan 0.000 0.446 83 G N 0.440 108.402 108.800 -1.397 0.000 2.403 83 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 83 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 83 G C 1.467 175.918 174.900 -0.749 0.000 1.154 83 G CA 0.536 44.862 45.100 -1.289 0.000 0.784 83 G HN 0.167 nan 8.290 nan 0.000 0.538 84 V N 0.780 120.016 119.914 -1.129 0.000 2.261 84 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 84 V C 2.681 178.162 176.094 -1.021 0.000 1.047 84 V CA 1.852 63.400 62.300 -1.253 0.000 1.015 84 V CB -0.461 30.565 31.823 -1.328 0.000 0.642 84 V HN 0.373 nan 8.190 nan 0.000 0.446 85 L N 0.108 120.557 121.223 -1.290 0.000 2.027 85 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 85 L C 2.336 178.812 176.870 -0.656 0.000 1.074 85 L CA 2.152 56.336 54.840 -1.094 0.000 0.745 85 L CB -0.737 40.552 42.059 -1.283 0.000 0.898 85 L HN 0.299 nan 8.230 nan 0.000 0.433 86 E N -0.370 119.496 120.200 -0.557 0.000 2.150 86 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 86 E C 2.152 178.546 176.600 -0.343 0.000 0.985 86 E CA 1.221 57.402 56.400 -0.364 0.000 0.814 86 E CB -0.113 29.400 29.700 -0.312 0.000 0.752 86 E HN 0.641 nan 8.360 nan 0.000 0.466 87 E N -0.434 119.498 120.200 -0.446 0.000 2.072 87 E HA -0.157 4.192 4.350 -0.000 0.000 0.190 87 E C 1.965 178.191 176.600 -0.624 0.000 0.982 87 E CA 0.655 56.754 56.400 -0.502 0.000 0.803 87 E CB -0.055 29.360 29.700 -0.474 0.000 0.755 87 E HN 0.235 nan 8.360 nan 0.000 0.453 88 L N 1.330 122.226 121.223 -0.546 0.000 2.017 88 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 88 L C 2.265 179.051 176.870 -0.140 0.000 1.073 88 L CA 1.522 56.150 54.840 -0.354 0.000 0.745 88 L CB -0.599 41.261 42.059 -0.331 0.000 0.894 88 L HN 0.208 nan 8.230 nan 0.000 0.432 89 L N -2.115 119.013 121.223 -0.159 0.000 2.127 89 L HA -0.260 4.080 4.340 -0.000 0.000 0.211 89 L C 2.356 179.268 176.870 0.070 0.000 1.089 89 L CA 1.504 56.332 54.840 -0.020 0.000 0.757 89 L CB -0.670 41.365 42.059 -0.040 0.000 0.899 89 L HN 0.527 nan 8.230 nan 0.000 0.434 90 W N 0.392 121.562 121.300 -0.216 0.000 2.379 90 W HA -0.193 4.467 4.660 -0.000 0.000 0.307 90 W C 2.266 178.737 176.519 -0.079 0.000 1.200 90 W CA 1.102 58.334 57.345 -0.187 0.000 1.297 90 W CB -0.300 28.967 29.460 -0.322 0.000 1.140 90 W HN -0.018 nan 8.180 nan 0.000 0.507 91 F N 0.674 120.541 119.950 -0.139 0.000 2.126 91 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 91 F C 2.261 177.926 175.800 -0.226 0.000 1.096 91 F CA 1.252 58.961 58.000 -0.485 0.000 1.255 91 F CB -1.479 37.018 39.000 -0.837 0.000 0.997 91 F HN -0.114 nan 8.300 nan 0.000 0.479 92 I N -0.326 120.377 120.570 0.222 0.000 2.394 92 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 92 I C 2.218 178.413 176.117 0.130 0.000 1.136 92 I CA 1.168 62.630 61.300 0.270 0.000 1.425 92 I CB -0.523 37.629 38.000 0.253 0.000 1.079 92 I HN 0.083 nan 8.210 nan 0.000 0.425 93 K N 0.745 121.176 120.400 0.053 0.000 2.209 93 K HA -0.071 4.248 4.320 -0.000 0.000 0.204 93 K C 1.478 178.075 176.600 -0.004 0.000 1.048 93 K CA 1.047 57.348 56.287 0.023 0.000 0.940 93 K CB -0.152 32.349 32.500 0.001 0.000 0.729 93 K HN 0.544 nan 8.250 nan 0.000 0.451 94 G N 1.243 109.997 108.800 -0.075 0.000 2.175 94 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 94 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 94 G C 0.169 174.964 174.900 -0.175 0.000 0.982 94 G CA 0.365 45.423 45.100 -0.070 0.000 0.641 94 G HN 0.338 nan 8.290 nan 0.000 0.527 95 S N 0.116 115.597 115.700 -0.364 0.000 2.568 95 S HA 0.494 4.964 4.470 -0.000 0.000 0.282 95 S C 1.560 175.723 174.600 -0.729 0.000 1.338 95 S CA 1.577 59.501 58.200 -0.461 0.000 1.045 95 S CB 0.738 63.638 63.200 -0.501 0.000 0.873 95 S HN 1.265 nan 8.310 nan 0.000 0.516 96 T N 0.550 114.884 114.554 -0.367 0.000 3.087 96 T HA 0.217 4.567 4.350 -0.000 0.000 0.283 96 T C -0.020 174.664 174.700 -0.027 0.000 0.956 96 T CA -0.485 61.415 62.100 -0.333 0.000 0.894 96 T CB -0.460 68.266 68.868 -0.238 0.000 1.160 96 T HN 0.537 nan 8.240 nan 0.000 0.532 97 N N 1.584 120.343 118.700 0.098 0.000 2.420 97 N HA 0.580 5.320 4.740 -0.000 0.000 0.249 97 N C 1.345 177.078 175.510 0.372 0.000 1.033 97 N CA 0.162 53.331 53.050 0.200 0.000 0.944 97 N CB 1.233 39.807 38.487 0.146 0.000 1.113 97 N HN 0.193 nan 8.380 nan 0.000 0.502 98 A N 4.940 127.932 122.820 0.287 0.000 1.917 98 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 98 A C 1.868 179.482 177.584 0.051 0.000 1.182 98 A CA 1.465 53.603 52.037 0.167 0.000 0.633 98 A CB -0.465 18.629 19.000 0.157 0.000 0.819 98 A HN 0.821 nan 8.150 nan 0.000 0.448 99 K N -0.657 119.793 120.400 0.083 0.000 2.160 99 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 99 K C 1.862 178.486 176.600 0.041 0.000 1.047 99 K CA 1.244 57.559 56.287 0.047 0.000 0.930 99 K CB -0.152 32.383 32.500 0.059 0.000 0.720 99 K HN 0.390 nan 8.250 nan 0.000 0.450 100 E N 1.046 121.317 120.200 0.119 0.000 2.204 100 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 100 E C 1.820 178.447 176.600 0.046 0.000 0.990 100 E CA 0.746 57.238 56.400 0.154 0.000 0.821 100 E CB 0.066 29.948 29.700 0.303 0.000 0.750 100 E HN 0.157 nan 8.360 nan 0.000 0.477 101 L N -0.123 120.977 121.223 -0.205 0.000 2.130 101 L HA 0.045 4.385 4.340 -0.000 0.000 0.200 101 L C 2.370 179.056 176.870 -0.307 0.000 1.075 101 L CA 1.654 56.128 54.840 -0.610 0.000 0.768 101 L CB -1.146 40.067 42.059 -1.409 0.000 0.933 101 L HN -0.078 nan 8.230 nan 0.000 0.451 102 S N -0.739 114.833 115.700 -0.213 0.000 2.381 102 S HA -0.317 4.153 4.470 -0.000 0.000 0.230 102 S C 2.353 176.915 174.600 -0.064 0.000 1.052 102 S CA 2.126 60.264 58.200 -0.103 0.000 1.068 102 S CB -0.758 62.412 63.200 -0.050 0.000 0.918 102 S HN 0.775 nan 8.310 nan 0.000 0.448 103 S N 1.414 117.086 115.700 -0.047 0.000 2.378 103 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 103 S C 1.589 176.176 174.600 -0.022 0.000 1.052 103 S CA 1.666 59.855 58.200 -0.018 0.000 1.084 103 S CB -0.602 62.599 63.200 0.002 0.000 0.950 103 S HN 0.574 nan 8.310 nan 0.000 0.440 104 K N 1.039 121.412 120.400 -0.045 0.000 2.589 104 K HA 0.202 4.521 4.320 -0.000 0.000 0.192 104 K C 1.629 178.209 176.600 -0.034 0.000 1.029 104 K CA 0.794 57.056 56.287 -0.042 0.000 1.031 104 K CB -0.944 31.516 32.500 -0.067 0.000 0.821 104 K HN 0.725 nan 8.250 nan 0.000 0.502 105 G N 0.113 108.899 108.800 -0.023 0.000 2.259 105 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 105 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 105 G C 0.041 174.971 174.900 0.049 0.000 1.001 105 G CA -0.111 45.000 45.100 0.019 0.000 0.627 105 G HN 0.130 nan 8.290 nan 0.000 0.501 106 V N 2.743 122.644 119.914 -0.022 0.000 2.427 106 V HA 0.374 4.494 4.120 -0.000 0.000 0.268 106 V C 0.890 176.962 176.094 -0.036 0.000 1.046 106 V CA 0.124 62.413 62.300 -0.018 0.000 0.970 106 V CB 1.424 33.122 31.823 -0.208 0.000 1.001 106 V HN 0.263 nan 8.190 nan 0.000 0.476 107 K N 4.992 125.418 120.400 0.043 0.000 2.498 107 K HA 0.251 4.570 4.320 -0.000 0.000 0.207 107 K C 1.310 177.905 176.600 -0.008 0.000 1.033 107 K CA 0.062 56.352 56.287 0.006 0.000 1.138 107 K CB 0.479 32.991 32.500 0.020 0.000 0.860 107 K HN 0.836 nan 8.250 nan 0.000 0.490 108 I N -3.996 116.562 120.570 -0.020 0.000 2.928 108 I HA 0.002 4.172 4.170 -0.000 0.000 0.266 108 I C 1.209 177.212 176.117 -0.191 0.000 1.234 108 I CA 0.686 61.924 61.300 -0.103 0.000 1.483 108 I CB -0.126 37.777 38.000 -0.163 0.000 1.097 108 I HN 0.020 nan 8.210 nan 0.000 0.455 109 W N 1.993 123.169 121.300 -0.207 0.000 2.683 109 W HA 0.082 4.742 4.660 -0.000 0.000 0.267 109 W C 2.090 178.526 176.519 -0.138 0.000 1.243 109 W CA 0.343 57.586 57.345 -0.170 0.000 1.380 109 W CB -0.057 29.271 29.460 -0.221 0.000 1.063 109 W HN 0.062 nan 8.180 nan 0.000 0.599 110 D N 0.633 121.079 120.400 0.077 0.000 2.248 110 D HA -0.298 4.342 4.640 -0.000 0.000 0.191 110 D C 2.070 178.365 176.300 -0.008 0.000 1.013 110 D CA 2.186 56.207 54.000 0.035 0.000 0.883 110 D CB -0.940 39.865 40.800 0.008 0.000 0.915 110 D HN 0.203 nan 8.370 nan 0.000 0.448 111 A N 0.194 122.967 122.820 -0.078 0.000 2.125 111 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 111 A C 1.853 179.230 177.584 -0.346 0.000 1.156 111 A CA 1.403 53.347 52.037 -0.154 0.000 0.671 111 A CB -0.415 18.478 19.000 -0.178 0.000 0.794 111 A HN 0.208 nan 8.150 nan 0.000 0.459 112 N N -1.097 117.413 118.700 -0.316 0.000 2.388 112 N HA 0.122 4.862 4.740 -0.000 0.000 0.176 112 N C 1.434 176.934 175.510 -0.018 0.000 1.062 112 N CA 0.797 53.565 53.050 -0.470 0.000 0.895 112 N CB 0.117 38.468 38.487 -0.226 0.000 1.018 112 N HN 0.373 nan 8.380 nan 0.000 0.456 113 G N -0.145 108.703 108.800 0.079 0.000 3.233 113 G HA2 0.025 3.984 3.960 -0.000 0.000 0.234 113 G HA3 0.025 3.984 3.960 -0.000 0.000 0.234 113 G C 0.164 175.147 174.900 0.138 0.000 1.137 113 G CA -0.248 44.939 45.100 0.145 0.000 0.763 113 G HN 0.288 nan 8.290 nan 0.000 0.549 114 S N -0.223 115.554 115.700 0.129 0.000 2.579 114 S HA 0.267 4.737 4.470 -0.000 0.000 0.275 114 S C 1.508 176.213 174.600 0.174 0.000 1.345 114 S CA -0.327 57.953 58.200 0.133 0.000 1.031 114 S CB 2.032 65.304 63.200 0.119 0.000 0.892 114 S HN 0.188 nan 8.310 nan 0.000 0.529 115 R N 1.773 122.351 120.500 0.130 0.000 2.148 115 R HA -0.160 4.180 4.340 -0.000 0.000 0.230 115 R C 1.463 177.845 176.300 0.137 0.000 1.120 115 R CA 2.703 58.875 56.100 0.120 0.000 0.902 115 R CB -1.556 28.794 30.300 0.084 0.000 0.839 115 R HN 0.893 nan 8.270 nan 0.000 0.431 116 D N -0.519 119.953 120.400 0.121 0.000 2.133 116 D HA -0.213 4.427 4.640 -0.000 0.000 0.192 116 D C 1.733 178.105 176.300 0.120 0.000 1.001 116 D CA 1.747 55.808 54.000 0.102 0.000 0.844 116 D CB -0.416 40.439 40.800 0.092 0.000 0.944 116 D HN 0.250 nan 8.370 nan 0.000 0.447 117 F N 0.751 120.738 119.950 0.062 0.000 2.126 117 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 117 F C 1.928 177.792 175.800 0.107 0.000 1.096 117 F CA 1.256 59.301 58.000 0.075 0.000 1.255 117 F CB -0.147 38.904 39.000 0.084 0.000 0.997 117 F HN -0.062 nan 8.300 nan 0.000 0.479 118 L N -0.413 120.988 121.223 0.295 0.000 1.976 118 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 118 L C 2.225 179.174 176.870 0.132 0.000 1.071 118 L CA 1.613 56.630 54.840 0.294 0.000 0.746 118 L CB -1.038 41.194 42.059 0.288 0.000 0.890 118 L HN 0.040 nan 8.230 nan 0.000 0.432 119 D N -0.458 119.992 120.400 0.083 0.000 2.203 119 D HA -0.228 4.412 4.640 -0.000 0.000 0.199 119 D C 2.290 178.548 176.300 -0.070 0.000 0.997 119 D CA 1.828 55.836 54.000 0.014 0.000 0.863 119 D CB -0.053 40.758 40.800 0.018 0.000 0.928 119 D HN 0.250 nan 8.370 nan 0.000 0.458 120 S N -0.339 115.292 115.700 -0.114 0.000 2.406 120 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 120 S C 1.915 176.356 174.600 -0.264 0.000 1.020 120 S CA 0.199 58.282 58.200 -0.195 0.000 0.965 120 S CB 0.011 63.053 63.200 -0.263 0.000 0.798 120 S HN 0.182 nan 8.310 nan 0.000 0.488 121 L N 0.472 121.506 121.223 -0.315 0.000 2.591 121 L HA 0.301 4.641 4.340 -0.000 0.000 0.228 121 L C 1.728 178.177 176.870 -0.701 0.000 1.133 121 L CA 0.536 55.111 54.840 -0.442 0.000 0.880 121 L CB -0.070 41.793 42.059 -0.327 0.000 1.033 121 L HN 0.581 nan 8.230 nan 0.000 0.450 122 G N -0.827 107.667 108.800 -0.510 0.000 2.179 122 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.220 122 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.220 122 G C 0.168 174.847 174.900 -0.368 0.000 0.990 122 G CA -0.471 44.366 45.100 -0.439 0.000 0.646 122 G HN 0.175 nan 8.290 nan 0.000 0.517 123 F N 2.921 122.869 119.950 -0.003 0.000 2.954 123 F HA 0.363 4.890 4.527 -0.000 0.000 0.300 123 F C 2.001 177.813 175.800 0.021 0.000 1.206 123 F CA -0.029 57.981 58.000 0.017 0.000 1.345 123 F CB 0.058 39.081 39.000 0.039 0.000 1.206 123 F HN 0.221 nan 8.300 nan 0.000 0.537 124 S N -1.511 114.256 115.700 0.111 0.000 2.442 124 S HA -0.185 4.285 4.470 -0.000 0.000 0.236 124 S C 1.972 176.622 174.600 0.084 0.000 1.007 124 S CA 1.404 59.650 58.200 0.077 0.000 0.965 124 S CB -0.925 62.292 63.200 0.029 0.000 0.773 124 S HN 0.533 nan 8.310 nan 0.000 0.504 125 T N -0.958 113.655 114.554 0.099 0.000 3.088 125 T HA 0.216 4.566 4.350 -0.000 0.000 0.259 125 T C 0.816 175.562 174.700 0.076 0.000 1.122 125 T CA -0.239 61.907 62.100 0.076 0.000 1.095 125 T CB -0.244 68.665 68.868 0.069 0.000 0.930 125 T HN 0.281 nan 8.240 nan 0.000 0.508 126 R N 1.456 122.022 120.500 0.110 0.000 2.459 126 R HA 0.370 4.709 4.340 -0.000 0.000 0.281 126 R C 0.082 176.426 176.300 0.074 0.000 1.050 126 R CA -0.636 55.513 56.100 0.082 0.000 1.055 126 R CB 0.616 30.968 30.300 0.086 0.000 1.045 126 R HN 0.241 nan 8.270 nan 0.000 0.495 127 E N 1.850 122.082 120.200 0.053 0.000 2.349 127 E HA -0.008 4.342 4.350 -0.000 0.000 0.265 127 E C -0.612 176.029 176.600 0.068 0.000 1.064 127 E CA -0.256 56.176 56.400 0.053 0.000 0.886 127 E CB 1.024 30.747 29.700 0.038 0.000 1.036 127 E HN 0.436 nan 8.360 nan 0.000 0.413 128 E N 0.171 120.413 120.200 0.070 0.000 2.493 128 E HA 0.106 4.455 4.350 -0.000 0.000 0.255 128 E C 0.609 177.258 176.600 0.082 0.000 0.999 128 E CA 0.997 57.446 56.400 0.081 0.000 0.934 128 E CB -0.147 29.596 29.700 0.072 0.000 0.940 128 E HN 0.698 nan 8.360 nan 0.000 0.473 129 G N 4.413 113.271 108.800 0.097 0.000 2.352 129 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.204 129 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.204 129 G C -0.017 174.949 174.900 0.110 0.000 1.004 129 G CA -0.090 45.073 45.100 0.106 0.000 0.648 129 G HN 0.657 nan 8.290 nan 0.000 0.491 130 D N 1.508 121.959 120.400 0.085 0.000 2.346 130 D HA 0.333 4.973 4.640 -0.000 0.000 0.267 130 D C 1.777 178.086 176.300 0.015 0.000 1.320 130 D CA 0.003 54.038 54.000 0.059 0.000 0.951 130 D CB 0.308 41.136 40.800 0.047 0.000 1.079 130 D HN 0.320 nan 8.370 nan 0.000 0.509 131 L N 2.904 124.128 121.223 0.002 0.000 2.418 131 L HA 0.198 4.538 4.340 -0.000 0.000 0.218 131 L C 1.620 178.358 176.870 -0.220 0.000 1.125 131 L CA 0.436 55.265 54.840 -0.020 0.000 0.835 131 L CB -0.466 41.622 42.059 0.048 0.000 0.953 131 L HN 0.641 nan 8.230 nan 0.000 0.454 132 G N 0.426 109.005 108.800 -0.369 0.000 2.548 132 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.208 132 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.208 132 G C -2.630 171.502 174.900 -1.281 0.000 1.308 132 G CA -0.448 44.188 45.100 -0.773 0.000 0.924 132 G HN -0.042 nan 8.290 nan 0.000 0.540 133 P HA 0.372 nan 4.420 nan 0.000 0.230 133 P C 0.806 177.799 177.300 -0.512 0.000 1.791 133 P CA 0.458 62.853 63.100 -1.176 0.000 1.020 133 P CB -0.133 30.974 31.700 -0.989 0.000 1.977 134 V N -0.737 118.889 119.914 -0.480 0.000 3.596 134 V HA 0.148 4.268 4.120 -0.000 0.000 0.288 134 V C 1.568 177.423 176.094 -0.399 0.000 1.021 134 V CA -0.350 61.697 62.300 -0.422 0.000 1.020 134 V CB -0.791 30.802 31.823 -0.382 0.000 1.243 134 V HN 0.098 nan 8.190 nan 0.000 0.433 135 Y N 1.695 121.749 120.300 -0.411 0.000 2.065 135 Y HA -0.301 4.249 4.550 -0.000 0.000 0.251 135 Y C 2.735 178.165 175.900 -0.783 0.000 1.258 135 Y CA 2.924 60.573 58.100 -0.751 0.000 1.070 135 Y CB -1.810 35.774 38.460 -1.460 0.000 0.880 135 Y HN 0.829 nan 8.280 nan 0.000 0.509 136 G N -0.767 107.690 108.800 -0.571 0.000 2.631 136 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.219 136 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.219 136 G C 1.617 176.455 174.900 -0.104 0.000 1.214 136 G CA 1.358 46.219 45.100 -0.398 0.000 0.785 136 G HN 0.412 nan 8.290 nan 0.000 0.596 137 F N 1.594 121.397 119.950 -0.246 0.000 2.025 137 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 137 F C 3.083 178.879 175.800 -0.007 0.000 1.132 137 F CA 2.431 60.351 58.000 -0.134 0.000 1.191 137 F CB -0.326 38.502 39.000 -0.286 0.000 0.963 137 F HN 0.123 nan 8.300 nan 0.000 0.481 138 Q N -0.634 119.218 119.800 0.087 0.000 2.197 138 Q HA -0.257 4.083 4.340 -0.000 0.000 0.207 138 Q C 2.057 178.251 176.000 0.323 0.000 0.984 138 Q CA 1.801 57.731 55.803 0.211 0.000 0.869 138 Q CB -1.112 27.840 28.738 0.357 0.000 0.906 138 Q HN 0.579 nan 8.270 nan 0.000 0.426 139 W N 1.150 122.433 121.300 -0.028 0.000 2.379 139 W HA -0.085 4.575 4.660 -0.000 0.000 0.307 139 W C 2.046 178.486 176.519 -0.132 0.000 1.200 139 W CA 0.856 58.174 57.345 -0.045 0.000 1.297 139 W CB -0.092 29.338 29.460 -0.050 0.000 1.140 139 W HN 0.119 nan 8.180 nan 0.000 0.507 140 R N -1.425 119.060 120.500 -0.024 0.000 2.308 140 R HA 0.098 4.438 4.340 -0.000 0.000 0.202 140 R C 0.188 176.048 176.300 -0.734 0.000 0.898 140 R CA 0.674 56.547 56.100 -0.378 0.000 1.046 140 R CB -0.626 29.379 30.300 -0.491 0.000 1.026 140 R HN 0.288 nan 8.270 nan 0.000 0.512 141 H N -0.945 117.961 119.070 -0.273 0.000 2.767 141 H HA 0.153 4.709 4.556 -0.000 0.000 0.235 141 H C -0.683 174.335 175.328 -0.518 0.000 1.256 141 H CA -1.017 54.760 56.048 -0.453 0.000 0.957 141 H CB -0.384 28.887 29.762 -0.819 0.000 2.117 141 H HN -0.057 nan 8.280 nan 0.000 0.602 142 F N 2.050 121.842 119.950 -0.265 0.000 2.604 142 F HA 0.207 4.734 4.527 -0.000 0.000 0.393 142 F C 1.532 177.274 175.800 -0.096 0.000 1.043 142 F CA 2.319 60.223 58.000 -0.160 0.000 1.227 142 F CB 0.452 39.420 39.000 -0.052 0.000 1.016 142 F HN 0.578 nan 8.300 nan 0.000 0.556 143 G N 3.231 111.679 108.800 -0.588 0.000 2.284 143 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.230 143 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.230 143 G C 0.336 175.199 174.900 -0.062 0.000 1.021 143 G CA -0.092 44.842 45.100 -0.277 0.000 0.619 143 G HN 1.371 nan 8.290 nan 0.000 0.510 144 A N 0.939 123.744 122.820 -0.025 0.000 2.498 144 A HA 0.492 4.812 4.320 -0.000 0.000 0.239 144 A C 0.621 178.428 177.584 0.371 0.000 1.068 144 A CA 0.255 52.397 52.037 0.174 0.000 0.766 144 A CB 0.200 19.325 19.000 0.208 0.000 1.003 144 A HN 0.372 nan 8.150 nan 0.000 0.497 145 E N 1.406 121.769 120.200 0.272 0.000 2.383 145 E HA -0.028 4.322 4.350 -0.000 0.000 0.257 145 E C -0.900 175.903 176.600 0.338 0.000 1.079 145 E CA 0.448 56.984 56.400 0.226 0.000 0.934 145 E CB 0.235 30.001 29.700 0.111 0.000 0.978 145 E HN 0.536 nan 8.360 nan 0.000 0.462 146 Y N 4.093 124.449 120.300 0.094 0.000 2.377 146 Y HA 0.014 4.564 4.550 -0.000 0.000 0.330 146 Y C 0.946 176.814 175.900 -0.054 0.000 1.108 146 Y CA 0.555 58.551 58.100 -0.173 0.000 1.308 146 Y CB 0.441 38.444 38.460 -0.762 0.000 1.216 146 Y HN 0.426 nan 8.280 nan 0.000 0.518 147 R N 2.060 122.203 120.500 -0.595 0.000 1.836 147 R HA 0.189 4.529 4.340 -0.000 0.000 0.128 147 R C -0.534 175.337 176.300 -0.715 0.000 2.038 147 R CA -0.066 55.747 56.100 -0.478 0.000 1.737 147 R CB -0.244 29.864 30.300 -0.320 0.000 1.399 147 R HN 0.728 nan 8.270 nan 0.000 0.485 148 D N 0.510 120.595 120.400 -0.525 0.000 2.442 148 D HA 0.073 4.712 4.640 -0.000 0.000 0.254 148 D C 0.682 176.791 176.300 -0.318 0.000 1.069 148 D CA -0.646 53.130 54.000 -0.373 0.000 1.017 148 D CB 0.696 41.391 40.800 -0.175 0.000 1.172 148 D HN 0.330 nan 8.370 nan 0.000 0.561 149 M N -1.881 117.678 119.600 -0.070 0.000 2.740 149 M HA 0.210 4.690 4.480 -0.000 0.000 0.230 149 M C 0.014 176.347 176.300 0.054 0.000 1.100 149 M CA 0.973 56.315 55.300 0.070 0.000 1.047 149 M CB -0.273 32.385 32.600 0.096 0.000 1.652 149 M HN 0.347 nan 8.290 nan 0.000 0.528 150 E N -0.140 120.060 120.200 -0.001 0.000 2.702 150 E HA 0.247 4.597 4.350 -0.000 0.000 0.225 150 E C -0.430 176.135 176.600 -0.057 0.000 0.942 150 E CA -0.275 56.124 56.400 -0.002 0.000 1.210 150 E CB 1.052 30.743 29.700 -0.015 0.000 1.143 150 E HN 0.368 nan 8.360 nan 0.000 0.544 151 S N 1.664 117.286 115.700 -0.130 0.000 2.572 151 S HA -0.012 4.458 4.470 -0.000 0.000 0.279 151 S C -0.152 174.225 174.600 -0.373 0.000 1.341 151 S CA -0.123 57.857 58.200 -0.368 0.000 1.043 151 S CB 0.599 63.361 63.200 -0.730 0.000 0.887 151 S HN 0.222 nan 8.310 nan 0.000 0.516 152 D N 1.055 121.237 120.400 -0.363 0.000 2.295 152 D HA 0.077 4.717 4.640 -0.000 0.000 0.248 152 D C -0.655 175.427 176.300 -0.364 0.000 1.154 152 D CA -0.160 53.714 54.000 -0.210 0.000 0.857 152 D CB 0.403 41.127 40.800 -0.127 0.000 1.117 152 D HN 0.577 nan 8.370 nan 0.000 0.468 153 Y N 1.529 121.735 120.300 -0.156 0.000 2.584 153 Y HA 0.119 4.669 4.550 -0.000 0.000 0.254 153 Y C 1.166 176.964 175.900 -0.171 0.000 1.177 153 Y CA -0.527 57.392 58.100 -0.301 0.000 1.216 153 Y CB 0.384 38.364 38.460 -0.799 0.000 1.172 153 Y HN 0.236 nan 8.280 nan 0.000 0.529 154 S N 0.676 116.427 115.700 0.085 0.000 2.643 154 S HA 0.074 4.544 4.470 -0.000 0.000 0.310 154 S C 1.586 176.257 174.600 0.119 0.000 1.253 154 S CA 1.206 59.484 58.200 0.130 0.000 1.047 154 S CB -0.034 63.206 63.200 0.067 0.000 0.767 154 S HN 0.901 nan 8.310 nan 0.000 0.498 155 G N 1.905 110.791 108.800 0.143 0.000 2.230 155 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.270 155 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.270 155 G C 0.064 175.035 174.900 0.118 0.000 0.987 155 G CA 0.989 46.153 45.100 0.107 0.000 0.664 155 G HN 0.744 nan 8.290 nan 0.000 0.539 156 Q N 0.022 119.917 119.800 0.159 0.000 2.235 156 Q HA 0.514 4.854 4.340 -0.000 0.000 0.250 156 Q C 0.750 176.866 176.000 0.193 0.000 0.909 156 Q CA 0.270 56.160 55.803 0.145 0.000 0.910 156 Q CB 1.063 29.880 28.738 0.131 0.000 1.223 156 Q HN 1.641 nan 8.270 nan 0.000 0.432 157 G N 0.744 109.615 108.800 0.117 0.000 2.825 157 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.684 157 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.684 157 G C -0.626 174.322 174.900 0.079 0.000 1.528 157 G CA -0.489 44.658 45.100 0.077 0.000 0.963 157 G HN 0.588 nan 8.290 nan 0.000 0.577 158 V N 1.649 121.616 119.914 0.089 0.000 2.485 158 V HA 0.206 4.326 4.120 -0.000 0.000 0.287 158 V C 0.842 176.941 176.094 0.008 0.000 1.022 158 V CA 0.734 63.075 62.300 0.069 0.000 1.067 158 V CB 1.463 33.350 31.823 0.107 0.000 0.967 158 V HN 0.813 nan 8.190 nan 0.000 0.479 159 D N 4.464 124.844 120.400 -0.033 0.000 2.483 159 D HA 0.156 4.796 4.640 -0.000 0.000 0.220 159 D C 1.230 177.488 176.300 -0.070 0.000 1.173 159 D CA -0.003 53.943 54.000 -0.091 0.000 0.964 159 D CB 0.820 41.563 40.800 -0.095 0.000 1.046 159 D HN 0.618 nan 8.370 nan 0.000 0.517 160 Q N 1.577 121.336 119.800 -0.069 0.000 2.096 160 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 160 Q C 1.704 177.627 176.000 -0.127 0.000 0.982 160 Q CA 0.867 56.613 55.803 -0.094 0.000 0.850 160 Q CB 0.062 28.729 28.738 -0.118 0.000 0.901 160 Q HN 0.442 nan 8.270 nan 0.000 0.422 161 L N 1.217 122.344 121.223 -0.161 0.000 1.970 161 L HA -0.262 4.077 4.340 -0.000 0.000 0.212 161 L C 2.459 179.256 176.870 -0.121 0.000 1.071 161 L CA 2.139 56.866 54.840 -0.188 0.000 0.751 161 L CB -0.744 41.226 42.059 -0.148 0.000 0.889 161 L HN 0.133 nan 8.230 nan 0.000 0.432 162 Q N 0.047 119.796 119.800 -0.085 0.000 2.135 162 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 162 Q C 2.333 178.293 176.000 -0.067 0.000 0.981 162 Q CA 2.222 57.985 55.803 -0.067 0.000 0.856 162 Q CB -0.368 28.340 28.738 -0.050 0.000 0.902 162 Q HN 0.582 nan 8.270 nan 0.000 0.425 163 K N -1.063 119.299 120.400 -0.064 0.000 2.097 163 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 163 K C 1.926 178.494 176.600 -0.053 0.000 1.050 163 K CA 1.139 57.396 56.287 -0.050 0.000 0.938 163 K CB -0.129 32.346 32.500 -0.042 0.000 0.718 163 K HN 0.152 nan 8.250 nan 0.000 0.442 164 V N 1.695 121.569 119.914 -0.065 0.000 2.261 164 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 164 V C 2.212 178.237 176.094 -0.115 0.000 1.047 164 V CA 1.837 64.103 62.300 -0.058 0.000 1.015 164 V CB -0.232 31.567 31.823 -0.040 0.000 0.642 164 V HN 0.323 nan 8.190 nan 0.000 0.446 165 I N -0.056 120.429 120.570 -0.142 0.000 2.069 165 I HA -0.304 3.866 4.170 -0.000 0.000 0.237 165 I C 2.332 178.395 176.117 -0.090 0.000 1.053 165 I CA 2.126 63.346 61.300 -0.134 0.000 1.311 165 I CB -0.744 37.192 38.000 -0.106 0.000 1.030 165 I HN 0.334 nan 8.210 nan 0.000 0.398 166 D N 0.613 120.973 120.400 -0.067 0.000 2.126 166 D HA -0.185 4.455 4.640 -0.000 0.000 0.190 166 D C 2.185 178.458 176.300 -0.045 0.000 1.001 166 D CA 2.018 55.988 54.000 -0.049 0.000 0.841 166 D CB -0.714 40.062 40.800 -0.039 0.000 0.949 166 D HN 0.321 nan 8.370 nan 0.000 0.446 167 T N 1.195 115.724 114.554 -0.042 0.000 2.635 167 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 167 T C 2.228 176.905 174.700 -0.039 0.000 1.040 167 T CA 0.795 62.876 62.100 -0.032 0.000 1.156 167 T CB -0.405 68.453 68.868 -0.018 0.000 0.863 167 T HN 0.179 nan 8.240 nan 0.000 0.430 168 I N 0.565 121.102 120.570 -0.055 0.000 2.185 168 I HA -0.273 3.897 4.170 -0.000 0.000 0.246 168 I C 2.573 178.658 176.117 -0.054 0.000 1.088 168 I CA 1.539 62.802 61.300 -0.062 0.000 1.347 168 I CB -0.276 37.664 38.000 -0.100 0.000 1.041 168 I HN 0.248 nan 8.210 nan 0.000 0.415 169 K N 0.068 120.437 120.400 -0.051 0.000 1.991 169 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 169 K C 2.215 178.794 176.600 -0.035 0.000 1.045 169 K CA 2.111 58.373 56.287 -0.041 0.000 0.937 169 K CB -0.329 32.148 32.500 -0.039 0.000 0.720 169 K HN 0.458 nan 8.250 nan 0.000 0.438 170 T N -0.595 113.939 114.554 -0.033 0.000 2.812 170 T HA -0.040 4.309 4.350 -0.000 0.000 0.264 170 T C 0.856 175.539 174.700 -0.028 0.000 1.042 170 T CA 0.781 62.865 62.100 -0.027 0.000 1.140 170 T CB -0.026 68.827 68.868 -0.024 0.000 0.870 170 T HN 0.018 nan 8.240 nan 0.000 0.445 171 N N 1.770 120.452 118.700 -0.031 0.000 2.733 171 N HA 0.210 4.950 4.740 -0.000 0.000 0.271 171 N C -2.337 173.149 175.510 -0.041 0.000 1.720 171 N CA -1.085 51.947 53.050 -0.032 0.000 0.803 171 N CB 1.835 40.308 38.487 -0.024 0.000 1.208 171 N HN 0.328 nan 8.380 nan 0.000 0.498 172 P HA -0.138 nan 4.420 nan 0.000 0.218 172 P C 0.460 177.697 177.300 -0.105 0.000 1.146 172 P CA 1.191 64.248 63.100 -0.072 0.000 0.813 172 P CB 0.502 32.157 31.700 -0.075 0.000 0.778 173 D N -0.389 119.956 120.400 -0.092 0.000 2.312 173 D HA -0.058 4.582 4.640 -0.000 0.000 0.211 173 D C 0.798 177.052 176.300 -0.076 0.000 0.964 173 D CA 0.522 54.458 54.000 -0.108 0.000 0.877 173 D CB -0.817 39.941 40.800 -0.071 0.000 0.924 173 D HN 0.247 nan 8.370 nan 0.000 0.515 174 D N 0.568 120.941 120.400 -0.046 0.000 2.629 174 D HA -0.111 4.529 4.640 -0.000 0.000 0.228 174 D C 0.577 176.883 176.300 0.010 0.000 1.127 174 D CA 0.416 54.408 54.000 -0.013 0.000 0.855 174 D CB 0.648 41.446 40.800 -0.004 0.000 1.180 174 D HN -0.055 nan 8.370 nan 0.000 0.484 175 R N 1.875 122.392 120.500 0.029 0.000 2.586 175 R HA 0.173 4.513 4.340 -0.000 0.000 0.336 175 R C 0.436 176.765 176.300 0.048 0.000 1.060 175 R CA 0.033 56.168 56.100 0.059 0.000 1.079 175 R CB 0.467 30.800 30.300 0.054 0.000 1.317 175 R HN 0.294 nan 8.270 nan 0.000 0.568 176 R N -0.226 120.297 120.500 0.039 0.000 2.616 176 R HA 0.276 4.616 4.340 -0.000 0.000 0.427 176 R C -0.457 175.865 176.300 0.036 0.000 1.030 176 R CA -0.177 55.939 56.100 0.026 0.000 1.133 176 R CB 0.789 31.095 30.300 0.011 0.000 1.444 176 R HN 0.067 nan 8.270 nan 0.000 0.578 177 I N 2.534 123.148 120.570 0.073 0.000 2.352 177 I HA 0.168 4.338 4.170 -0.000 0.000 0.303 177 I C -0.186 176.014 176.117 0.138 0.000 1.194 177 I CA 0.512 61.885 61.300 0.122 0.000 1.518 177 I CB -0.252 37.861 38.000 0.188 0.000 1.489 177 I HN 0.033 nan 8.210 nan 0.000 0.702 178 I N 5.317 125.923 120.570 0.060 0.000 2.545 178 I HA 0.453 4.622 4.170 -0.000 0.000 0.292 178 I C -0.378 175.725 176.117 -0.023 0.000 1.040 178 I CA -0.619 60.682 61.300 0.001 0.000 1.068 178 I CB 2.456 40.436 38.000 -0.034 0.000 1.251 178 I HN 0.465 nan 8.210 nan 0.000 0.424 179 M N 6.255 125.830 119.600 -0.042 0.000 2.311 179 M HA 0.543 5.023 4.480 -0.000 0.000 0.325 179 M C -1.611 174.660 176.300 -0.048 0.000 1.061 179 M CA -0.285 54.964 55.300 -0.086 0.000 0.957 179 M CB 1.743 34.255 32.600 -0.145 0.000 1.646 179 M HN 0.750 nan 8.290 nan 0.000 0.434 180 C N 3.925 123.180 119.300 -0.076 0.000 2.446 180 C HA 0.814 5.274 4.460 -0.000 0.000 0.329 180 C C 0.799 175.857 174.990 0.113 0.000 1.166 180 C CA -0.164 58.854 59.018 0.001 0.000 1.341 180 C CB 0.793 28.461 27.740 -0.121 0.000 1.970 180 C HN 1.011 nan 8.230 nan 0.000 0.452 181 A N 4.720 127.738 122.820 0.329 0.000 2.308 181 A HA 0.215 4.535 4.320 -0.000 0.000 0.217 181 A C 0.717 178.516 177.584 0.357 0.000 1.216 181 A CA -0.208 52.067 52.037 0.397 0.000 0.864 181 A CB -0.057 19.205 19.000 0.438 0.000 0.902 181 A HN 0.909 nan 8.150 nan 0.000 0.499 182 W N 2.199 123.619 121.300 0.200 0.000 2.581 182 W HA 0.216 4.876 4.660 -0.000 0.000 0.359 182 W C -0.764 175.919 176.519 0.272 0.000 1.167 182 W CA -0.318 57.132 57.345 0.175 0.000 1.517 182 W CB 0.162 29.688 29.460 0.110 0.000 1.519 182 W HN 0.167 nan 8.180 nan 0.000 0.431 183 N N 7.256 125.923 118.700 -0.056 0.000 2.817 183 N HA 0.175 4.915 4.740 -0.000 0.000 0.234 183 N C -1.704 173.667 175.510 -0.232 0.000 1.066 183 N CA -1.966 51.089 53.050 0.009 0.000 0.926 183 N CB 1.254 39.660 38.487 -0.136 0.000 1.176 183 N HN 0.095 nan 8.380 nan 0.000 0.506 184 P HA -0.261 nan 4.420 nan 0.000 0.220 184 P C 1.444 178.686 177.300 -0.096 0.000 1.155 184 P CA 1.326 64.368 63.100 -0.096 0.000 0.880 184 P CB 0.348 32.114 31.700 0.110 0.000 0.790 185 R N 0.132 120.594 120.500 -0.064 0.000 2.082 185 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 185 R C 1.327 177.571 176.300 -0.094 0.000 1.136 185 R CA 2.366 58.430 56.100 -0.060 0.000 0.935 185 R CB -0.982 29.284 30.300 -0.056 0.000 0.842 185 R HN 0.091 nan 8.270 nan 0.000 0.430 186 D N 0.823 121.136 120.400 -0.145 0.000 2.348 186 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 186 D C 1.882 178.065 176.300 -0.195 0.000 0.970 186 D CA 0.373 54.273 54.000 -0.166 0.000 0.889 186 D CB -0.039 40.646 40.800 -0.191 0.000 0.912 186 D HN 0.279 nan 8.370 nan 0.000 0.524 187 L N 1.376 122.460 121.223 -0.231 0.000 1.951 187 L HA -0.177 4.163 4.340 -0.000 0.000 0.222 187 L C -0.409 176.396 176.870 -0.109 0.000 1.078 187 L CA 1.608 56.301 54.840 -0.245 0.000 0.778 187 L CB -2.158 39.732 42.059 -0.283 0.000 0.893 187 L HN 0.119 nan 8.230 nan 0.000 0.436 188 P HA -0.185 nan 4.420 nan 0.000 0.227 188 P C 1.560 178.949 177.300 0.147 0.000 1.145 188 P CA 1.540 64.664 63.100 0.040 0.000 0.769 188 P CB 0.060 31.776 31.700 0.028 0.000 0.769 189 L N -2.529 118.726 121.223 0.052 0.000 2.513 189 L HA 0.192 4.532 4.340 -0.000 0.000 0.222 189 L C 1.640 178.392 176.870 -0.196 0.000 1.096 189 L CA 0.078 54.926 54.840 0.014 0.000 0.857 189 L CB -0.124 41.878 42.059 -0.095 0.000 1.026 189 L HN -0.084 nan 8.230 nan 0.000 0.469 190 M N -1.279 118.238 119.600 -0.139 0.000 2.255 190 M HA 0.159 4.638 4.480 -0.000 0.000 0.336 190 M C 1.520 177.828 176.300 0.013 0.000 1.135 190 M CA 0.045 55.246 55.300 -0.166 0.000 1.145 190 M CB 1.382 33.876 32.600 -0.177 0.000 1.473 190 M HN 0.054 nan 8.290 nan 0.000 0.462 191 A N 3.084 125.933 122.820 0.048 0.000 1.978 191 A HA 0.037 4.356 4.320 -0.000 0.000 0.220 191 A C 0.359 178.109 177.584 0.277 0.000 1.170 191 A CA 1.205 53.389 52.037 0.245 0.000 0.636 191 A CB -0.312 18.841 19.000 0.255 0.000 0.810 191 A HN 0.673 nan 8.150 nan 0.000 0.448 192 L N -5.962 115.355 121.223 0.157 0.000 2.731 192 L HA 0.538 4.878 4.340 -0.000 0.000 0.256 192 L C -3.542 173.346 176.870 0.030 0.000 0.947 192 L CA -2.436 52.472 54.840 0.113 0.000 0.914 192 L CB -0.176 41.944 42.059 0.101 0.000 1.470 192 L HN -0.188 nan 8.230 nan 0.000 0.421 193 P HA 0.310 nan 4.420 nan 0.000 0.270 193 P C -2.495 174.802 177.300 -0.006 0.000 1.221 193 P CA -0.081 63.003 63.100 -0.026 0.000 0.788 193 P CB -0.243 31.529 31.700 0.120 0.000 0.904 194 P HA 0.184 nan 4.420 nan 0.000 0.281 194 P C 0.059 177.523 177.300 0.274 0.000 1.249 194 P CA -0.117 62.952 63.100 -0.051 0.000 0.810 194 P CB 0.615 32.288 31.700 -0.045 0.000 1.008 195 C N 0.148 119.628 119.300 0.299 0.000 2.513 195 C HA 0.040 4.500 4.460 -0.000 0.000 0.292 195 C C 0.929 176.156 174.990 0.394 0.000 1.359 195 C CA 0.280 59.504 59.018 0.343 0.000 1.778 195 C CB -0.919 27.037 27.740 0.360 0.000 2.180 195 C HN 0.567 nan 8.230 nan 0.000 0.509 196 H N 0.162 119.518 119.070 0.476 0.000 2.882 196 H HA 0.488 5.044 4.556 -0.000 0.000 0.258 196 H C 0.936 176.524 175.328 0.433 0.000 1.579 196 H CA 0.262 56.510 56.048 0.333 0.000 1.340 196 H CB -0.137 29.754 29.762 0.215 0.000 1.645 196 H HN 0.328 nan 8.280 nan 0.000 0.541 197 A N 3.855 126.950 122.820 0.458 0.000 1.883 197 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 197 A C 1.007 178.793 177.584 0.337 0.000 1.186 197 A CA 1.740 54.038 52.037 0.436 0.000 0.624 197 A CB -0.182 18.998 19.000 0.300 0.000 0.822 197 A HN 0.656 nan 8.150 nan 0.000 0.444 198 L N -4.060 117.309 121.223 0.244 0.000 2.518 198 L HA 0.672 5.012 4.340 -0.000 0.000 0.257 198 L C -0.799 176.103 176.870 0.055 0.000 0.980 198 L CA -1.207 53.713 54.840 0.134 0.000 0.837 198 L CB 1.269 43.352 42.059 0.041 0.000 1.410 198 L HN 0.559 nan 8.230 nan 0.000 0.410 199 C N 0.765 120.047 119.300 -0.030 0.000 2.712 199 C HA 0.892 5.352 4.460 -0.000 0.000 0.308 199 C C -0.604 174.220 174.990 -0.277 0.000 1.201 199 C CA -0.398 58.515 59.018 -0.175 0.000 1.554 199 C CB 1.384 29.003 27.740 -0.201 0.000 2.117 199 C HN 1.212 nan 8.230 nan 0.000 0.480 200 Q N 1.222 120.824 119.800 -0.331 0.000 2.365 200 Q HA 0.719 5.059 4.340 -0.000 0.000 0.269 200 Q C -1.896 173.882 176.000 -0.370 0.000 1.061 200 Q CA -0.425 55.221 55.803 -0.262 0.000 0.816 200 Q CB 1.480 30.162 28.738 -0.093 0.000 1.325 200 Q HN 0.736 nan 8.270 nan 0.000 0.446 201 F N 2.562 122.559 119.950 0.079 0.000 2.436 201 F HA 0.410 4.937 4.527 -0.000 0.000 0.340 201 F C -0.782 175.109 175.800 0.152 0.000 1.113 201 F CA -0.579 57.483 58.000 0.105 0.000 1.022 201 F CB 1.182 40.217 39.000 0.058 0.000 1.128 201 F HN 0.479 nan 8.300 nan 0.000 0.466 202 Y N 2.582 123.013 120.300 0.218 0.000 2.391 202 Y HA 0.732 5.282 4.550 -0.000 0.000 0.341 202 Y C -1.551 174.411 175.900 0.104 0.000 0.965 202 Y CA -1.047 57.123 58.100 0.117 0.000 1.067 202 Y CB 1.620 40.122 38.460 0.070 0.000 1.199 202 Y HN 0.318 nan 8.280 nan 0.000 0.450 203 V N 7.218 126.955 119.914 -0.296 0.000 2.407 203 V HA 0.634 4.754 4.120 -0.000 0.000 0.291 203 V C -1.232 174.614 176.094 -0.413 0.000 1.018 203 V CA -0.762 61.398 62.300 -0.233 0.000 0.842 203 V CB 1.376 33.124 31.823 -0.125 0.000 0.996 203 V HN 0.600 nan 8.190 nan 0.000 0.426 204 V N 5.334 125.121 119.914 -0.211 0.000 2.777 204 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 204 V C -0.258 175.827 176.094 -0.015 0.000 1.112 204 V CA -0.593 61.626 62.300 -0.135 0.000 0.917 204 V CB 2.211 33.988 31.823 -0.077 0.000 1.018 204 V HN 0.980 nan 8.190 nan 0.000 0.426 205 N N 3.760 122.448 118.700 -0.021 0.000 2.738 205 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 205 N C 0.695 176.203 175.510 -0.003 0.000 1.047 205 N CA 1.250 54.299 53.050 -0.002 0.000 0.707 205 N CB -1.242 37.256 38.487 0.019 0.000 0.937 205 N HN 1.016 nan 8.380 nan 0.000 0.545 206 S N -2.436 113.253 115.700 -0.018 0.000 3.146 206 S HA -0.244 4.226 4.470 -0.000 0.000 0.285 206 S C 0.158 174.753 174.600 -0.009 0.000 1.293 206 S CA 1.500 59.689 58.200 -0.017 0.000 1.137 206 S CB -0.563 62.628 63.200 -0.015 0.000 1.357 206 S HN 0.641 nan 8.310 nan 0.000 0.678 207 E N 0.064 120.269 120.200 0.008 0.000 2.231 207 E HA 0.526 4.876 4.350 -0.000 0.000 0.277 207 E C -0.481 176.151 176.600 0.054 0.000 0.999 207 E CA -0.733 55.686 56.400 0.031 0.000 0.827 207 E CB 1.415 31.150 29.700 0.059 0.000 1.101 207 E HN 0.188 nan 8.360 nan 0.000 0.393 208 L N 1.858 123.118 121.223 0.062 0.000 2.298 208 L HA 0.344 4.684 4.340 -0.000 0.000 0.284 208 L C -0.794 176.190 176.870 0.191 0.000 1.013 208 L CA -0.032 54.873 54.840 0.109 0.000 0.824 208 L CB 1.548 43.638 42.059 0.052 0.000 1.221 208 L HN 0.312 nan 8.230 nan 0.000 0.418 209 S N 3.219 119.092 115.700 0.289 0.000 2.664 209 S HA 0.730 5.200 4.470 -0.000 0.000 0.304 209 S C -1.307 173.512 174.600 0.365 0.000 1.099 209 S CA -0.572 57.804 58.200 0.293 0.000 1.003 209 S CB 1.604 64.945 63.200 0.236 0.000 1.092 209 S HN 0.821 nan 8.310 nan 0.000 0.525 210 C N 2.489 121.960 119.300 0.286 0.000 2.705 210 C HA 0.554 5.014 4.460 -0.000 0.000 0.369 210 C C -0.749 174.293 174.990 0.087 0.000 1.069 210 C CA -0.434 58.672 59.018 0.147 0.000 1.260 210 C CB 0.379 28.286 27.740 0.278 0.000 1.764 210 C HN 0.977 nan 8.230 nan 0.000 0.469 211 Q N 3.484 123.225 119.800 -0.099 0.000 2.222 211 Q HA 0.761 5.100 4.340 -0.000 0.000 0.252 211 Q C -1.357 174.551 176.000 -0.155 0.000 0.926 211 Q CA -0.632 55.071 55.803 -0.166 0.000 0.899 211 Q CB 1.727 30.374 28.738 -0.152 0.000 1.250 211 Q HN 0.818 nan 8.270 nan 0.000 0.441 212 L N 3.495 124.611 121.223 -0.179 0.000 2.386 212 L HA 0.443 4.783 4.340 -0.000 0.000 0.271 212 L C -2.092 174.726 176.870 -0.087 0.000 0.993 212 L CA -0.611 54.107 54.840 -0.203 0.000 0.819 212 L CB 1.711 43.546 42.059 -0.374 0.000 1.294 212 L HN 0.697 nan 8.230 nan 0.000 0.414 213 Y N 3.894 124.129 120.300 -0.109 0.000 2.417 213 Y HA 0.504 5.054 4.550 -0.000 0.000 0.336 213 Y C -0.459 175.468 175.900 0.046 0.000 0.961 213 Y CA -0.178 57.906 58.100 -0.027 0.000 1.215 213 Y CB 0.988 39.424 38.460 -0.040 0.000 1.120 213 Y HN 0.784 nan 8.280 nan 0.000 0.499 214 Q N 6.332 125.975 119.800 -0.263 0.000 2.314 214 Q HA 0.276 4.616 4.340 -0.000 0.000 0.259 214 Q C 0.904 176.769 176.000 -0.226 0.000 0.951 214 Q CA -0.663 55.127 55.803 -0.022 0.000 0.909 214 Q CB 0.953 29.792 28.738 0.168 0.000 1.236 214 Q HN 0.946 nan 8.270 nan 0.000 0.444 215 R N 1.524 122.085 120.500 0.102 0.000 2.115 215 R HA 0.052 4.392 4.340 -0.000 0.000 0.230 215 R C 0.325 176.722 176.300 0.162 0.000 1.111 215 R CA 0.858 57.081 56.100 0.204 0.000 0.976 215 R CB 0.169 30.625 30.300 0.260 0.000 0.870 215 R HN 0.336 nan 8.270 nan 0.000 0.445 216 S N -0.628 115.176 115.700 0.174 0.000 2.543 216 S HA 0.621 5.091 4.470 -0.000 0.000 0.271 216 S C -1.139 173.583 174.600 0.204 0.000 1.148 216 S CA -0.310 58.021 58.200 0.219 0.000 0.914 216 S CB 2.051 65.398 63.200 0.246 0.000 1.096 216 S HN 0.476 nan 8.310 nan 0.000 0.471 217 G N 1.933 110.813 108.800 0.133 0.000 2.719 217 G HA2 0.471 4.431 3.960 -0.000 0.000 0.298 217 G HA3 0.471 4.431 3.960 -0.000 0.000 0.298 217 G C -1.927 172.736 174.900 -0.395 0.000 1.411 217 G CA -0.519 44.586 45.100 0.009 0.000 0.991 217 G HN 0.616 nan 8.290 nan 0.000 0.509 218 D N 3.079 123.272 120.400 -0.346 0.000 2.380 218 D HA 0.127 4.767 4.640 -0.000 0.000 0.230 218 D C 1.593 177.788 176.300 -0.175 0.000 1.154 218 D CA -0.607 53.084 54.000 -0.514 0.000 0.859 218 D CB 1.068 41.740 40.800 -0.214 0.000 1.045 218 D HN 0.110 nan 8.370 nan 0.000 0.495 219 M N 2.829 122.334 119.600 -0.159 0.000 2.144 219 M HA -0.097 4.383 4.480 -0.000 0.000 0.260 219 M C 1.923 178.323 176.300 0.167 0.000 1.067 219 M CA 1.147 56.476 55.300 0.049 0.000 1.095 219 M CB -1.203 31.392 32.600 -0.008 0.000 1.365 219 M HN 0.516 nan 8.290 nan 0.000 0.406 220 G N 0.086 108.949 108.800 0.104 0.000 2.434 220 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.214 220 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.214 220 G C 1.458 176.456 174.900 0.163 0.000 1.202 220 G CA 0.405 45.596 45.100 0.151 0.000 0.788 220 G HN 0.286 nan 8.290 nan 0.000 0.539 221 L N 0.356 121.659 121.223 0.134 0.000 2.356 221 L HA 0.274 4.614 4.340 -0.000 0.000 0.193 221 L C 2.990 179.944 176.870 0.140 0.000 1.087 221 L CA 1.505 56.426 54.840 0.135 0.000 0.817 221 L CB -1.773 40.359 42.059 0.121 0.000 1.035 221 L HN 0.280 nan 8.230 nan 0.000 0.482 222 G N 0.366 109.226 108.800 0.101 0.000 2.464 222 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.214 222 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.214 222 G C 1.718 176.735 174.900 0.194 0.000 1.218 222 G CA 1.198 46.363 45.100 0.108 0.000 0.794 222 G HN 0.121 nan 8.290 nan 0.000 0.542 223 V N 2.384 122.410 119.914 0.187 0.000 2.277 223 V HA -0.220 3.900 4.120 -0.000 0.000 0.255 223 V C 0.447 176.644 176.094 0.172 0.000 1.074 223 V CA 2.647 65.092 62.300 0.242 0.000 1.058 223 V CB -1.449 30.523 31.823 0.248 0.000 0.656 223 V HN 0.311 nan 8.190 nan 0.000 0.449 224 P HA -0.186 nan 4.420 nan 0.000 0.216 224 P C 1.701 179.034 177.300 0.054 0.000 1.150 224 P CA 1.565 64.648 63.100 -0.028 0.000 0.837 224 P CB -0.125 31.588 31.700 0.022 0.000 0.786 225 F N 0.425 120.380 119.950 0.008 0.000 2.084 225 F HA -0.212 4.315 4.527 -0.000 0.000 0.296 225 F C 1.846 177.619 175.800 -0.045 0.000 1.111 225 F CA 1.682 59.681 58.000 -0.001 0.000 1.224 225 F CB -0.702 38.316 39.000 0.030 0.000 0.991 225 F HN -0.148 nan 8.300 nan 0.000 0.471 226 N N 0.715 119.587 118.700 0.287 0.000 2.043 226 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 226 N C 1.929 177.409 175.510 -0.049 0.000 1.037 226 N CA 2.079 55.218 53.050 0.148 0.000 0.851 226 N CB -0.380 38.195 38.487 0.147 0.000 1.027 226 N HN 0.278 nan 8.380 nan 0.000 0.422 227 I N 0.710 121.231 120.570 -0.080 0.000 2.194 227 I HA -0.333 3.837 4.170 -0.000 0.000 0.246 227 I C 2.300 178.139 176.117 -0.464 0.000 1.093 227 I CA 1.169 62.327 61.300 -0.237 0.000 1.355 227 I CB -0.479 37.337 38.000 -0.307 0.000 1.046 227 I HN 0.225 nan 8.210 nan 0.000 0.413 228 A N -0.065 122.567 122.820 -0.315 0.000 1.855 228 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 228 A C 2.495 179.935 177.584 -0.240 0.000 1.191 228 A CA 2.011 53.906 52.037 -0.236 0.000 0.613 228 A CB -0.845 18.073 19.000 -0.136 0.000 0.829 228 A HN 0.341 nan 8.150 nan 0.000 0.442 229 S N -1.222 114.289 115.700 -0.315 0.000 2.377 229 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 229 S C 1.839 176.178 174.600 -0.436 0.000 1.042 229 S CA 2.072 60.051 58.200 -0.368 0.000 1.086 229 S CB -0.651 62.384 63.200 -0.275 0.000 0.995 229 S HN 0.636 nan 8.310 nan 0.000 0.428 230 Y N 1.355 121.402 120.300 -0.422 0.000 2.403 230 Y HA -0.053 4.497 4.550 -0.000 0.000 0.291 230 Y C 2.399 177.959 175.900 -0.567 0.000 1.143 230 Y CA 0.629 58.444 58.100 -0.474 0.000 1.257 230 Y CB -0.465 37.640 38.460 -0.591 0.000 0.984 230 Y HN 0.302 nan 8.280 nan 0.000 0.550 231 A N -0.251 122.184 122.820 -0.641 0.000 1.872 231 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 231 A C 2.107 179.652 177.584 -0.064 0.000 1.187 231 A CA 1.365 53.078 52.037 -0.540 0.000 0.614 231 A CB -1.020 17.369 19.000 -1.019 0.000 0.826 231 A HN 0.377 nan 8.150 nan 0.000 0.442 232 L N -0.250 121.018 121.223 0.076 0.000 1.971 232 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 232 L C 2.294 179.170 176.870 0.010 0.000 1.072 232 L CA 2.455 57.389 54.840 0.156 0.000 0.758 232 L CB -0.912 41.079 42.059 -0.114 0.000 0.889 232 L HN 0.383 nan 8.230 nan 0.000 0.433 233 L N -0.731 120.423 121.223 -0.115 0.000 2.021 233 L HA -0.251 4.088 4.340 -0.000 0.000 0.215 233 L C 2.308 179.214 176.870 0.059 0.000 1.074 233 L CA 2.714 57.511 54.840 -0.070 0.000 0.760 233 L CB -1.465 40.509 42.059 -0.142 0.000 0.889 233 L HN 0.424 nan 8.230 nan 0.000 0.433 234 T N -1.472 113.162 114.554 0.133 0.000 2.788 234 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 234 T C 1.686 176.486 174.700 0.167 0.000 1.044 234 T CA 1.808 64.027 62.100 0.199 0.000 1.139 234 T CB -0.493 68.522 68.868 0.244 0.000 0.867 234 T HN 0.438 nan 8.240 nan 0.000 0.454 235 Y N 1.140 121.496 120.300 0.094 0.000 2.181 235 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 235 Y C 2.566 178.568 175.900 0.171 0.000 1.146 235 Y CA 1.236 59.426 58.100 0.151 0.000 1.164 235 Y CB -0.307 38.285 38.460 0.219 0.000 0.982 235 Y HN 0.155 nan 8.280 nan 0.000 0.515 236 M N -0.554 119.188 119.600 0.236 0.000 2.065 236 M HA -0.277 4.203 4.480 -0.000 0.000 0.259 236 M C 2.112 178.579 176.300 0.279 0.000 1.071 236 M CA 1.954 57.361 55.300 0.179 0.000 1.109 236 M CB -0.731 31.825 32.600 -0.073 0.000 1.313 236 M HN 0.253 nan 8.290 nan 0.000 0.408 237 I N 0.266 120.901 120.570 0.108 0.000 2.286 237 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 237 I C 2.765 178.896 176.117 0.024 0.000 1.115 237 I CA 1.143 62.444 61.300 0.002 0.000 1.392 237 I CB -0.738 37.117 38.000 -0.241 0.000 1.065 237 I HN 0.285 nan 8.210 nan 0.000 0.418 238 A N 0.313 123.153 122.820 0.034 0.000 1.883 238 A HA -0.329 3.991 4.320 -0.000 0.000 0.217 238 A C 2.244 179.891 177.584 0.105 0.000 1.186 238 A CA 2.268 54.318 52.037 0.021 0.000 0.624 238 A CB -1.275 17.699 19.000 -0.043 0.000 0.822 238 A HN 0.592 nan 8.150 nan 0.000 0.444 239 H N -0.796 118.319 119.070 0.075 0.000 2.267 239 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 239 H C 1.900 177.274 175.328 0.077 0.000 1.080 239 H CA 1.611 57.730 56.048 0.118 0.000 1.278 239 H CB -0.062 29.868 29.762 0.280 0.000 1.365 239 H HN 0.348 nan 8.280 nan 0.000 0.489 240 I N 1.161 121.888 120.570 0.261 0.000 2.335 240 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 240 I C 2.188 178.334 176.117 0.049 0.000 1.129 240 I CA 1.898 63.240 61.300 0.070 0.000 1.402 240 I CB -1.361 36.639 38.000 0.001 0.000 1.069 240 I HN 0.560 nan 8.210 nan 0.000 0.424 241 T N -2.518 112.062 114.554 0.043 0.000 3.069 241 T HA 0.390 4.740 4.350 -0.000 0.000 0.252 241 T C 1.364 176.068 174.700 0.007 0.000 1.053 241 T CA 0.358 62.459 62.100 0.003 0.000 0.964 241 T CB 0.338 69.187 68.868 -0.031 0.000 1.005 241 T HN 0.456 nan 8.240 nan 0.000 0.532 242 G N 1.472 110.290 108.800 0.030 0.000 2.212 242 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.255 242 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.255 242 G C -0.244 174.648 174.900 -0.014 0.000 1.062 242 G CA 0.122 45.225 45.100 0.005 0.000 0.815 242 G HN 0.624 nan 8.290 nan 0.000 0.497 243 L N -1.262 119.951 121.223 -0.016 0.000 2.319 243 L HA 0.660 5.000 4.340 -0.000 0.000 0.267 243 L C 0.380 177.221 176.870 -0.049 0.000 1.011 243 L CA -1.317 53.506 54.840 -0.028 0.000 0.818 243 L CB 1.626 43.669 42.059 -0.026 0.000 1.316 243 L HN 0.017 nan 8.230 nan 0.000 0.432 244 K N 1.757 122.128 120.400 -0.048 0.000 2.227 244 K HA 0.337 4.657 4.320 -0.000 0.000 0.280 244 K C -2.483 174.064 176.600 -0.087 0.000 1.041 244 K CA -1.558 54.686 56.287 -0.072 0.000 0.905 244 K CB 0.548 33.025 32.500 -0.038 0.000 1.068 244 K HN 0.160 nan 8.250 nan 0.000 0.470 245 P HA -0.084 nan 4.420 nan 0.000 0.263 245 P C 0.069 177.344 177.300 -0.042 0.000 1.195 245 P CA 0.320 63.310 63.100 -0.182 0.000 0.762 245 P CB 1.029 32.411 31.700 -0.530 0.000 0.799 246 G N 2.883 111.707 108.800 0.040 0.000 2.722 246 G HA2 0.102 4.061 3.960 -0.000 0.000 0.201 246 G HA3 0.102 4.061 3.960 -0.000 0.000 0.201 246 G C -0.379 174.583 174.900 0.104 0.000 1.926 246 G CA 0.239 45.386 45.100 0.078 0.000 0.872 246 G HN 0.366 nan 8.290 nan 0.000 0.581 247 D N -1.434 119.043 120.400 0.128 0.000 2.414 247 D HA 0.560 5.200 4.640 -0.000 0.000 0.241 247 D C -1.549 174.883 176.300 0.220 0.000 1.008 247 D CA -0.416 53.667 54.000 0.140 0.000 1.001 247 D CB 2.269 43.110 40.800 0.068 0.000 1.277 247 D HN 0.056 nan 8.370 nan 0.000 0.538 248 F N 1.989 121.987 119.950 0.081 0.000 2.513 248 F HA 0.384 4.911 4.527 -0.000 0.000 0.358 248 F C -1.413 174.459 175.800 0.120 0.000 1.118 248 F CA -1.017 57.030 58.000 0.079 0.000 1.037 248 F CB 0.408 39.431 39.000 0.038 0.000 1.276 248 F HN 0.056 nan 8.300 nan 0.000 0.446 249 I N 5.804 126.046 120.570 -0.548 0.000 2.396 249 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 249 I C -0.036 175.562 176.117 -0.865 0.000 1.056 249 I CA -0.280 60.704 61.300 -0.526 0.000 1.365 249 I CB 0.219 38.042 38.000 -0.294 0.000 1.407 249 I HN 0.527 nan 8.210 nan 0.000 0.509 250 H N 5.587 124.226 119.070 -0.719 0.000 2.623 250 H HA 0.453 5.009 4.556 -0.000 0.000 0.299 250 H C -0.964 174.205 175.328 -0.265 0.000 1.052 250 H CA -0.322 55.424 56.048 -0.502 0.000 1.231 250 H CB 0.813 30.472 29.762 -0.171 0.000 1.389 250 H HN 0.517 nan 8.280 nan 0.000 0.469 251 T N 6.587 121.182 114.554 0.068 0.000 2.797 251 T HA 0.505 4.855 4.350 -0.000 0.000 0.279 251 T C 0.026 174.568 174.700 -0.264 0.000 0.991 251 T CA -0.524 61.498 62.100 -0.129 0.000 0.979 251 T CB 0.830 69.624 68.868 -0.123 0.000 0.943 251 T HN 0.416 nan 8.240 nan 0.000 0.444 252 L N 1.384 122.389 121.223 -0.363 0.000 2.301 252 L HA 0.752 5.092 4.340 -0.000 0.000 0.264 252 L C 1.246 177.844 176.870 -0.454 0.000 1.016 252 L CA -0.622 53.977 54.840 -0.402 0.000 0.821 252 L CB 1.737 43.636 42.059 -0.265 0.000 1.346 252 L HN 0.788 nan 8.230 nan 0.000 0.429 253 G N -1.188 107.427 108.800 -0.308 0.000 2.571 253 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.225 253 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.225 253 G C -0.236 174.802 174.900 0.230 0.000 1.731 253 G CA 0.081 45.134 45.100 -0.078 0.000 0.858 253 G HN 0.552 nan 8.290 nan 0.000 0.611 254 D N 1.973 122.604 120.400 0.385 0.000 2.494 254 D HA 0.480 5.120 4.640 -0.000 0.000 0.217 254 D C 0.013 176.489 176.300 0.294 0.000 1.153 254 D CA -0.271 53.955 54.000 0.376 0.000 0.954 254 D CB 0.542 41.510 40.800 0.281 0.000 1.034 254 D HN 0.229 nan 8.370 nan 0.000 0.518 255 A N 5.145 128.062 122.820 0.162 0.000 2.354 255 A HA 0.433 4.753 4.320 -0.000 0.000 0.281 255 A C -0.028 177.610 177.584 0.089 0.000 1.174 255 A CA -0.314 51.747 52.037 0.040 0.000 0.828 255 A CB 0.306 19.290 19.000 -0.026 0.000 1.099 255 A HN 0.742 nan 8.150 nan 0.000 0.516 256 H N 0.267 119.342 119.070 0.008 0.000 2.960 256 H HA 0.789 5.345 4.556 -0.000 0.000 0.338 256 H C -1.723 173.580 175.328 -0.042 0.000 1.261 256 H CA -1.223 54.816 56.048 -0.015 0.000 1.136 256 H CB 1.316 31.055 29.762 -0.037 0.000 1.875 256 H HN 0.435 nan 8.280 nan 0.000 0.550 257 I N 0.832 121.447 120.570 0.075 0.000 2.686 257 I HA 0.202 4.372 4.170 -0.000 0.000 0.295 257 I C -0.870 175.310 176.117 0.105 0.000 1.114 257 I CA -0.893 60.435 61.300 0.047 0.000 1.038 257 I CB 2.758 40.804 38.000 0.076 0.000 1.238 257 I HN 0.474 nan 8.210 nan 0.000 0.420 258 Y N 4.726 125.074 120.300 0.080 0.000 2.442 258 Y HA 0.126 4.676 4.550 -0.000 0.000 0.330 258 Y C 1.407 177.262 175.900 -0.074 0.000 1.129 258 Y CA -0.582 57.463 58.100 -0.093 0.000 1.365 258 Y CB 0.960 39.131 38.460 -0.482 0.000 1.233 258 Y HN 0.530 nan 8.280 nan 0.000 0.529 259 L N 2.281 123.590 121.223 0.143 0.000 2.043 259 L HA -0.307 4.032 4.340 -0.000 0.000 0.212 259 L C 1.423 178.324 176.870 0.052 0.000 1.075 259 L CA 1.173 56.060 54.840 0.077 0.000 0.752 259 L CB -0.356 41.732 42.059 0.048 0.000 0.891 259 L HN 0.686 nan 8.230 nan 0.000 0.432 260 N N -0.837 117.850 118.700 -0.021 0.000 2.626 260 N HA -0.111 4.629 4.740 -0.000 0.000 0.193 260 N C 1.063 176.663 175.510 0.149 0.000 1.213 260 N CA 0.802 53.845 53.050 -0.012 0.000 0.914 260 N CB -0.248 38.171 38.487 -0.114 0.000 0.994 260 N HN 0.547 nan 8.380 nan 0.000 0.447 261 H N -1.712 117.425 119.070 0.112 0.000 3.241 261 H HA 0.283 4.839 4.556 -0.000 0.000 0.260 261 H C 1.503 176.877 175.328 0.075 0.000 1.084 261 H CA -0.301 55.810 56.048 0.106 0.000 1.203 261 H CB 0.855 30.713 29.762 0.159 0.000 1.524 261 H HN 0.076 nan 8.280 nan 0.000 0.521 262 I N 1.362 122.041 120.570 0.181 0.000 2.229 262 I HA -0.319 3.850 4.170 -0.000 0.000 0.250 262 I C 2.021 178.185 176.117 0.078 0.000 1.096 262 I CA 1.302 62.666 61.300 0.107 0.000 1.358 262 I CB -0.052 37.991 38.000 0.073 0.000 1.047 262 I HN 0.324 nan 8.210 nan 0.000 0.422 263 E N 0.557 120.804 120.200 0.079 0.000 2.016 263 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 263 E C -0.049 176.578 176.600 0.046 0.000 0.985 263 E CA 1.149 57.581 56.400 0.052 0.000 0.802 263 E CB -1.928 27.800 29.700 0.047 0.000 0.762 263 E HN 0.344 nan 8.360 nan 0.000 0.448 264 P HA -0.145 nan 4.420 nan 0.000 0.218 264 P C 1.532 178.847 177.300 0.024 0.000 1.146 264 P CA 1.120 64.236 63.100 0.027 0.000 0.820 264 P CB -0.050 31.651 31.700 0.002 0.000 0.778 265 L N -1.268 119.980 121.223 0.042 0.000 2.131 265 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 265 L C 2.273 179.151 176.870 0.012 0.000 1.087 265 L CA 1.344 56.203 54.840 0.031 0.000 0.767 265 L CB -0.498 41.589 42.059 0.047 0.000 0.917 265 L HN -0.051 nan 8.230 nan 0.000 0.441 266 K N 0.023 120.431 120.400 0.014 0.000 2.097 266 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 266 K C 1.949 178.546 176.600 -0.006 0.000 1.050 266 K CA 0.942 57.230 56.287 0.002 0.000 0.938 266 K CB 0.030 32.533 32.500 0.005 0.000 0.718 266 K HN 0.134 nan 8.250 nan 0.000 0.442 267 I N 1.543 122.111 120.570 -0.002 0.000 2.567 267 I HA -0.243 3.927 4.170 -0.000 0.000 0.257 267 I C 2.288 178.390 176.117 -0.024 0.000 1.184 267 I CA 1.506 62.799 61.300 -0.013 0.000 1.451 267 I CB -0.848 37.148 38.000 -0.007 0.000 1.089 267 I HN 0.336 nan 8.210 nan 0.000 0.441 268 Q N 0.417 120.210 119.800 -0.011 0.000 2.204 268 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 268 Q C 2.365 178.357 176.000 -0.013 0.000 0.946 268 Q CA 0.364 56.162 55.803 -0.008 0.000 0.859 268 Q CB 0.303 29.058 28.738 0.028 0.000 0.946 268 Q HN 0.430 nan 8.270 nan 0.000 0.474 269 L N 0.702 121.915 121.223 -0.016 0.000 2.191 269 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 269 L C 1.910 178.767 176.870 -0.021 0.000 1.103 269 L CA 0.765 55.594 54.840 -0.019 0.000 0.769 269 L CB -0.142 41.902 42.059 -0.025 0.000 0.908 269 L HN 0.239 nan 8.230 nan 0.000 0.438 270 Q N -0.354 119.426 119.800 -0.033 0.000 2.435 270 Q HA 0.051 4.391 4.340 -0.000 0.000 0.207 270 Q C 0.464 176.422 176.000 -0.070 0.000 0.956 270 Q CA 0.436 56.214 55.803 -0.042 0.000 0.917 270 Q CB -0.005 28.708 28.738 -0.041 0.000 0.997 270 Q HN 0.294 nan 8.270 nan 0.000 0.497 271 R N 0.926 121.368 120.500 -0.097 0.000 2.590 271 R HA 0.099 4.439 4.340 -0.000 0.000 0.274 271 R C -0.044 176.204 176.300 -0.087 0.000 1.061 271 R CA 0.035 56.016 56.100 -0.198 0.000 1.081 271 R CB 0.443 30.579 30.300 -0.273 0.000 0.984 271 R HN 0.149 nan 8.270 nan 0.000 0.448 272 E N 3.886 124.044 120.200 -0.069 0.000 2.197 272 E HA 0.257 4.607 4.350 -0.000 0.000 0.281 272 E C -2.311 174.385 176.600 0.159 0.000 0.995 272 E CA -2.222 54.203 56.400 0.041 0.000 0.808 272 E CB 1.209 30.923 29.700 0.023 0.000 1.093 272 E HN 0.199 nan 8.360 nan 0.000 0.394 273 P HA 0.074 nan 4.420 nan 0.000 0.271 273 P C -1.076 176.067 177.300 -0.261 0.000 1.216 273 P CA 0.128 63.234 63.100 0.008 0.000 0.771 273 P CB 0.577 32.359 31.700 0.137 0.000 0.864 274 R N 4.185 124.579 120.500 -0.176 0.000 2.486 274 R HA 0.400 4.740 4.340 -0.000 0.000 0.286 274 R C -2.304 173.867 176.300 -0.216 0.000 0.999 274 R CA -2.145 53.819 56.100 -0.227 0.000 0.993 274 R CB 0.017 30.198 30.300 -0.198 0.000 1.084 274 R HN 0.322 nan 8.270 nan 0.000 0.487 275 P HA -0.116 nan 4.420 nan 0.000 0.260 275 P C -0.645 176.786 177.300 0.218 0.000 1.185 275 P CA 0.431 63.567 63.100 0.061 0.000 0.763 275 P CB 0.171 31.888 31.700 0.028 0.000 0.776 276 F N 5.903 126.065 119.950 0.353 0.000 2.623 276 F HA -0.016 4.511 4.527 -0.000 0.000 0.386 276 F C -0.842 175.044 175.800 0.142 0.000 1.068 276 F CA -1.406 56.717 58.000 0.205 0.000 1.265 276 F CB -1.052 38.014 39.000 0.110 0.000 1.026 276 F HN 0.349 nan 8.300 nan 0.000 0.568 277 P HA 0.031 nan 4.420 nan 0.000 0.281 277 P C -0.941 176.410 177.300 0.085 0.000 1.274 277 P CA -0.134 63.059 63.100 0.154 0.000 0.794 277 P CB 0.789 32.532 31.700 0.072 0.000 1.201 278 K N -0.913 119.469 120.400 -0.029 0.000 2.422 278 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 278 K C -0.931 175.541 176.600 -0.213 0.000 0.933 278 K CA -0.950 55.316 56.287 -0.036 0.000 0.798 278 K CB 1.689 34.203 32.500 0.023 0.000 1.238 278 K HN 0.222 nan 8.250 nan 0.000 0.428 279 L N 2.520 123.577 121.223 -0.277 0.000 2.282 279 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 279 L C -0.841 175.969 176.870 -0.099 0.000 1.033 279 L CA -0.068 54.508 54.840 -0.440 0.000 0.807 279 L CB 1.069 42.583 42.059 -0.907 0.000 1.209 279 L HN 0.551 nan 8.230 nan 0.000 0.423 280 R N 5.293 125.766 120.500 -0.046 0.000 2.476 280 R HA 0.579 4.919 4.340 -0.000 0.000 0.305 280 R C -1.203 175.125 176.300 0.047 0.000 0.965 280 R CA -0.586 55.537 56.100 0.039 0.000 0.867 280 R CB 1.114 31.418 30.300 0.007 0.000 1.176 280 R HN 0.723 nan 8.270 nan 0.000 0.447 281 I N 6.239 126.862 120.570 0.088 0.000 2.395 281 I HA 0.071 4.241 4.170 -0.000 0.000 0.289 281 I C 1.175 177.299 176.117 0.011 0.000 1.023 281 I CA -0.323 60.986 61.300 0.016 0.000 1.350 281 I CB 1.374 39.514 38.000 0.234 0.000 1.409 281 I HN 0.618 nan 8.210 nan 0.000 0.507 282 L N 5.531 126.722 121.223 -0.052 0.000 1.972 282 L HA 0.072 4.411 4.340 -0.000 0.000 0.209 282 L C 1.423 178.300 176.870 0.011 0.000 1.125 282 L CA 0.396 55.223 54.840 -0.021 0.000 0.784 282 L CB -0.544 41.491 42.059 -0.040 0.000 0.902 282 L HN 0.633 nan 8.230 nan 0.000 0.444 283 R N 1.944 122.443 120.500 -0.000 0.000 2.801 283 R HA 0.089 4.429 4.340 -0.000 0.000 0.273 283 R C -0.103 176.241 176.300 0.073 0.000 1.080 283 R CA -0.480 55.628 56.100 0.014 0.000 1.197 283 R CB 0.358 30.648 30.300 -0.017 0.000 1.109 283 R HN 0.121 nan 8.270 nan 0.000 0.535 284 K N 1.963 122.401 120.400 0.063 0.000 2.250 284 K HA 0.170 4.489 4.320 -0.000 0.000 0.280 284 K C -0.955 175.639 176.600 -0.009 0.000 1.098 284 K CA -0.538 55.837 56.287 0.147 0.000 0.916 284 K CB 0.794 33.353 32.500 0.100 0.000 1.209 284 K HN 0.437 nan 8.250 nan 0.000 0.461 285 V N 4.130 123.911 119.914 -0.221 0.000 2.607 285 V HA 0.115 4.235 4.120 -0.000 0.000 0.289 285 V C 0.789 176.602 176.094 -0.467 0.000 1.053 285 V CA -0.199 61.788 62.300 -0.523 0.000 0.996 285 V CB 1.375 32.510 31.823 -1.148 0.000 0.995 285 V HN 0.884 nan 8.190 nan 0.000 0.476 286 E N 1.681 121.674 120.200 -0.346 0.000 2.485 286 E HA 0.212 4.562 4.350 -0.000 0.000 0.213 286 E C -0.072 176.394 176.600 -0.223 0.000 0.923 286 E CA -0.023 56.246 56.400 -0.218 0.000 1.054 286 E CB 0.919 30.547 29.700 -0.120 0.000 1.077 286 E HN 0.556 nan 8.360 nan 0.000 0.509 287 K N 0.906 121.136 120.400 -0.284 0.000 2.378 287 K HA 0.244 4.564 4.320 -0.000 0.000 0.252 287 K C 0.316 176.755 176.600 -0.268 0.000 0.931 287 K CA -0.412 55.751 56.287 -0.206 0.000 0.794 287 K CB 2.265 34.686 32.500 -0.132 0.000 1.181 287 K HN -0.130 nan 8.250 nan 0.000 0.425 288 I N 2.236 122.732 120.570 -0.124 0.000 2.361 288 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 288 I C 0.689 176.857 176.117 0.085 0.000 1.133 288 I CA 2.011 63.328 61.300 0.028 0.000 1.413 288 I CB -0.028 38.027 38.000 0.092 0.000 1.073 288 I HN 0.672 nan 8.210 nan 0.000 0.424 289 D N -0.410 120.001 120.400 0.019 0.000 2.317 289 D HA -0.137 4.503 4.640 -0.000 0.000 0.211 289 D C 1.669 177.986 176.300 0.030 0.000 0.966 289 D CA 0.848 54.878 54.000 0.049 0.000 0.876 289 D CB -0.090 40.727 40.800 0.029 0.000 0.927 289 D HN 0.395 nan 8.370 nan 0.000 0.519 290 D N -0.749 119.615 120.400 -0.060 0.000 2.234 290 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 290 D C -0.026 176.251 176.300 -0.039 0.000 0.962 290 D CA 0.105 54.051 54.000 -0.090 0.000 0.855 290 D CB 0.064 40.753 40.800 -0.186 0.000 0.951 290 D HN -0.027 nan 8.370 nan 0.000 0.500 291 F N 1.492 121.446 119.950 0.007 0.000 2.635 291 F HA 0.071 4.598 4.527 -0.000 0.000 0.379 291 F C 1.109 176.961 175.800 0.087 0.000 1.094 291 F CA 0.520 58.551 58.000 0.051 0.000 1.300 291 F CB 0.361 39.468 39.000 0.179 0.000 1.035 291 F HN -0.257 nan 8.300 nan 0.000 0.581 292 K N 1.847 122.438 120.400 0.318 0.000 2.443 292 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 292 K C 0.605 177.356 176.600 0.252 0.000 0.972 292 K CA -0.360 56.049 56.287 0.204 0.000 0.833 292 K CB 1.713 34.278 32.500 0.108 0.000 1.317 292 K HN 0.455 nan 8.250 nan 0.000 0.441 293 A N 1.399 124.327 122.820 0.179 0.000 1.908 293 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 293 A C 1.190 178.896 177.584 0.205 0.000 1.181 293 A CA 1.897 54.047 52.037 0.189 0.000 0.627 293 A CB -0.498 18.541 19.000 0.065 0.000 0.818 293 A HN 0.778 nan 8.150 nan 0.000 0.445 294 E N 0.766 121.034 120.200 0.113 0.000 2.533 294 E HA -0.079 4.271 4.350 -0.000 0.000 0.203 294 E C 0.279 176.892 176.600 0.021 0.000 1.101 294 E CA 0.965 57.406 56.400 0.069 0.000 0.894 294 E CB -0.174 29.551 29.700 0.042 0.000 0.843 294 E HN 0.586 nan 8.360 nan 0.000 0.552 295 D N -0.765 119.615 120.400 -0.033 0.000 2.379 295 D HA 0.073 4.712 4.640 -0.000 0.000 0.208 295 D C -0.413 175.580 176.300 -0.511 0.000 1.065 295 D CA 0.203 54.037 54.000 -0.277 0.000 0.848 295 D CB 0.241 40.817 40.800 -0.374 0.000 0.949 295 D HN 0.113 nan 8.370 nan 0.000 0.509 296 F N 0.742 120.719 119.950 0.046 0.000 2.508 296 F HA 0.440 4.967 4.527 -0.000 0.000 0.325 296 F C 0.363 176.167 175.800 0.007 0.000 1.090 296 F CA -0.897 57.115 58.000 0.021 0.000 0.945 296 F CB 1.926 40.946 39.000 0.034 0.000 1.156 296 F HN -0.422 nan 8.300 nan 0.000 0.463 297 Q N 3.548 123.404 119.800 0.093 0.000 2.274 297 Q HA 0.393 4.733 4.340 -0.000 0.000 0.268 297 Q C -1.514 174.385 176.000 -0.168 0.000 1.015 297 Q CA -0.556 55.240 55.803 -0.012 0.000 0.775 297 Q CB 2.258 30.987 28.738 -0.015 0.000 1.256 297 Q HN 0.548 nan 8.270 nan 0.000 0.442 298 I N 4.238 124.628 120.570 -0.300 0.000 2.325 298 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 298 I C 0.184 176.151 176.117 -0.250 0.000 1.019 298 I CA 0.051 61.048 61.300 -0.505 0.000 1.302 298 I CB 1.043 38.512 38.000 -0.885 0.000 1.401 298 I HN 0.616 nan 8.210 nan 0.000 0.485 299 E N 4.171 124.262 120.200 -0.181 0.000 2.234 299 E HA 0.653 5.003 4.350 -0.000 0.000 0.266 299 E C 0.389 176.975 176.600 -0.025 0.000 0.877 299 E CA -0.904 55.452 56.400 -0.075 0.000 0.758 299 E CB 1.891 31.561 29.700 -0.050 0.000 1.170 299 E HN 0.740 nan 8.360 nan 0.000 0.415 300 G N 1.994 110.800 108.800 0.009 0.000 2.132 300 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.234 300 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.234 300 G C -0.721 174.234 174.900 0.091 0.000 0.989 300 G CA 0.079 45.200 45.100 0.036 0.000 0.676 300 G HN 0.560 nan 8.290 nan 0.000 0.522 301 Y N 1.884 122.141 120.300 -0.071 0.000 2.613 301 Y HA 0.505 5.055 4.550 -0.000 0.000 0.354 301 Y C 0.313 176.187 175.900 -0.044 0.000 1.063 301 Y CA -1.327 56.737 58.100 -0.060 0.000 1.384 301 Y CB -0.049 38.337 38.460 -0.123 0.000 1.199 301 Y HN 0.237 nan 8.280 nan 0.000 0.517 302 N N 8.792 127.338 118.700 -0.257 0.000 2.696 302 N HA 0.313 5.053 4.740 -0.000 0.000 0.246 302 N C -3.038 172.214 175.510 -0.429 0.000 1.057 302 N CA -1.813 51.045 53.050 -0.319 0.000 0.867 302 N CB 1.171 39.550 38.487 -0.180 0.000 1.141 302 N HN 0.307 nan 8.380 nan 0.000 0.517 303 P HA 0.197 nan 4.420 nan 0.000 0.287 303 P C -1.055 176.086 177.300 -0.265 0.000 1.279 303 P CA -0.378 62.470 63.100 -0.420 0.000 0.867 303 P CB 1.352 32.755 31.700 -0.496 0.000 1.127 304 H N 1.661 120.689 119.070 -0.069 0.000 3.026 304 H HA 0.168 4.723 4.556 -0.000 0.000 0.289 304 H C -1.696 173.617 175.328 -0.026 0.000 1.022 304 H CA -0.655 55.371 56.048 -0.036 0.000 1.477 304 H CB -0.518 29.241 29.762 -0.004 0.000 1.510 304 H HN 0.285 nan 8.280 nan 0.000 0.535 305 P HA 0.105 nan 4.420 nan 0.000 0.274 305 P C 0.299 177.631 177.300 0.054 0.000 1.264 305 P CA 0.045 63.171 63.100 0.043 0.000 0.795 305 P CB 0.793 32.505 31.700 0.020 0.000 1.064 306 T N 0.000 114.574 114.554 0.033 0.000 3.816 306 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 306 T CA 0.000 62.115 62.100 0.025 0.000 1.349 306 T CB 0.000 68.886 68.868 0.031 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658