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_B 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 0.000 177.332 177.300 0.053 0.000 1.155 26 P CA 0.000 63.123 63.100 0.038 0.000 0.800 26 P CB 0.000 31.721 31.700 0.034 0.000 0.726 27 P HA 0.040 nan 4.420 nan 0.000 0.264 27 P C 0.100 177.474 177.300 0.123 0.000 1.179 27 P CA 0.391 63.542 63.100 0.085 0.000 0.763 27 P CB 0.342 32.080 31.700 0.063 0.000 0.806 28 H N 1.066 120.171 119.070 0.058 0.000 2.732 28 H HA 0.109 4.665 4.556 -0.000 0.000 0.351 28 H C 1.636 177.041 175.328 0.127 0.000 1.090 28 H CA 0.762 56.853 56.048 0.073 0.000 1.431 28 H CB 1.108 30.878 29.762 0.013 0.000 1.447 28 H HN 0.600 nan 8.280 nan 0.000 0.582 29 G N 3.448 112.416 108.800 0.279 0.000 2.491 29 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 29 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 29 G C 1.321 176.617 174.900 0.660 0.000 1.180 29 G CA 0.818 46.280 45.100 0.603 0.000 0.774 29 G HN 0.783 nan 8.290 nan 0.000 0.562 30 E N -0.098 120.500 120.200 0.664 0.000 2.331 30 E HA -0.040 4.310 4.350 -0.000 0.000 0.199 30 E C 2.489 179.291 176.600 0.336 0.000 1.008 30 E CA 0.070 56.737 56.400 0.446 0.000 0.843 30 E CB -0.175 29.582 29.700 0.095 0.000 0.761 30 E HN 0.475 nan 8.360 nan 0.000 0.507 31 L N 0.500 121.875 121.223 0.254 0.000 2.187 31 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 31 L C 2.525 179.487 176.870 0.153 0.000 1.100 31 L CA 0.826 55.760 54.840 0.156 0.000 0.765 31 L CB -0.492 41.639 42.059 0.119 0.000 0.904 31 L HN 0.226 nan 8.230 nan 0.000 0.437 32 Q N -0.332 119.569 119.800 0.169 0.000 1.948 32 Q HA -0.270 4.069 4.340 -0.000 0.000 0.205 32 Q C 2.128 178.244 176.000 0.193 0.000 0.992 32 Q CA 2.104 57.954 55.803 0.079 0.000 0.849 32 Q CB -0.939 27.705 28.738 -0.156 0.000 0.918 32 Q HN 0.508 nan 8.270 nan 0.000 0.421 33 Y N 1.246 121.704 120.300 0.262 0.000 2.193 33 Y HA -0.231 4.318 4.550 -0.000 0.000 0.285 33 Y C 2.073 178.082 175.900 0.182 0.000 1.166 33 Y CA 1.428 59.704 58.100 0.293 0.000 1.181 33 Y CB -0.374 38.324 38.460 0.397 0.000 0.976 33 Y HN 0.039 nan 8.280 nan 0.000 0.520 34 L N -0.461 120.899 121.223 0.229 0.000 2.023 34 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 34 L C 2.831 179.696 176.870 -0.009 0.000 1.073 34 L CA 1.196 56.075 54.840 0.066 0.000 0.745 34 L CB -1.286 40.861 42.059 0.148 0.000 0.900 34 L HN 0.363 nan 8.230 nan 0.000 0.435 35 G N -0.823 107.999 108.800 0.036 0.000 2.485 35 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.221 35 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.221 35 G C 1.512 176.416 174.900 0.008 0.000 1.115 35 G CA 0.614 45.726 45.100 0.020 0.000 0.751 35 G HN 0.437 nan 8.290 nan 0.000 0.567 36 Q N -0.651 119.131 119.800 -0.030 0.000 2.212 36 Q HA 0.094 4.433 4.340 -0.000 0.000 0.199 36 Q C 2.558 178.525 176.000 -0.055 0.000 0.950 36 Q CA 0.265 56.047 55.803 -0.034 0.000 0.863 36 Q CB -0.006 28.695 28.738 -0.061 0.000 0.944 36 Q HN 0.386 nan 8.270 nan 0.000 0.465 37 I N 1.059 121.540 120.570 -0.148 0.000 2.226 37 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 37 I C 2.207 178.300 176.117 -0.039 0.000 1.100 37 I CA 1.550 62.770 61.300 -0.133 0.000 1.374 37 I CB -1.072 36.819 38.000 -0.183 0.000 1.057 37 I HN 0.314 nan 8.210 nan 0.000 0.413 38 Q N -0.326 119.467 119.800 -0.012 0.000 2.020 38 Q HA -0.263 4.076 4.340 -0.000 0.000 0.202 38 Q C 2.316 178.333 176.000 0.029 0.000 0.982 38 Q CA 1.860 57.671 55.803 0.013 0.000 0.838 38 Q CB -0.305 28.449 28.738 0.026 0.000 0.899 38 Q HN 0.530 nan 8.270 nan 0.000 0.423 39 H N 0.448 119.498 119.070 -0.033 0.000 2.387 39 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 39 H C 1.655 176.969 175.328 -0.023 0.000 1.099 39 H CA 1.521 57.553 56.048 -0.027 0.000 1.315 39 H CB -0.044 29.699 29.762 -0.033 0.000 1.380 39 H HN 0.177 nan 8.280 nan 0.000 0.513 40 I N -0.281 120.281 120.570 -0.013 0.000 2.830 40 I HA -0.173 3.996 4.170 -0.000 0.000 0.263 40 I C 1.941 178.015 176.117 -0.071 0.000 1.230 40 I CA 0.582 61.854 61.300 -0.048 0.000 1.480 40 I CB -0.003 37.994 38.000 -0.006 0.000 1.095 40 I HN 0.310 nan 8.210 nan 0.000 0.455 41 L N -0.110 121.074 121.223 -0.065 0.000 2.253 41 L HA -0.011 4.328 4.340 -0.000 0.000 0.205 41 L C 2.716 179.539 176.870 -0.079 0.000 1.078 41 L CA 0.627 55.436 54.840 -0.050 0.000 0.805 41 L CB -0.196 41.849 42.059 -0.023 0.000 0.963 41 L HN 0.112 nan 8.230 nan 0.000 0.459 42 R N -0.616 119.813 120.500 -0.119 0.000 2.062 42 R HA -0.157 4.182 4.340 -0.000 0.000 0.231 42 R C 1.963 178.162 176.300 -0.168 0.000 1.136 42 R CA 2.160 58.182 56.100 -0.130 0.000 0.948 42 R CB -0.147 30.070 30.300 -0.137 0.000 0.845 42 R HN 0.421 nan 8.270 nan 0.000 0.430 43 C N -0.743 118.382 119.300 -0.291 0.000 3.019 43 C HA 0.334 4.793 4.460 -0.000 0.000 0.295 43 C C 1.200 176.102 174.990 -0.146 0.000 1.256 43 C CA -0.620 58.259 59.018 -0.232 0.000 1.706 43 C CB -0.290 27.252 27.740 -0.330 0.000 2.153 43 C HN 0.554 nan 8.230 nan 0.000 0.618 44 G N 2.266 110.985 108.800 -0.135 0.000 2.148 44 G HA2 0.276 4.236 3.960 -0.000 0.000 0.275 44 G HA3 0.276 4.236 3.960 -0.000 0.000 0.275 44 G C 0.102 174.974 174.900 -0.045 0.000 0.979 44 G CA 0.517 45.578 45.100 -0.064 0.000 1.154 44 G HN 0.307 nan 8.290 nan 0.000 0.377 45 V N 4.134 124.028 119.914 -0.033 0.000 2.924 45 V HA 0.146 4.266 4.120 -0.000 0.000 0.305 45 V C 1.290 177.364 176.094 -0.034 0.000 1.073 45 V CA -0.546 61.736 62.300 -0.030 0.000 1.098 45 V CB 1.117 32.926 31.823 -0.022 0.000 1.000 45 V HN 0.677 nan 8.190 nan 0.000 0.484 46 R N 3.256 123.733 120.500 -0.037 0.000 2.590 46 R HA 0.338 4.678 4.340 -0.000 0.000 0.274 46 R C -0.286 175.981 176.300 -0.054 0.000 1.061 46 R CA 0.204 56.276 56.100 -0.046 0.000 1.081 46 R CB 0.301 30.578 30.300 -0.039 0.000 0.984 46 R HN 0.791 nan 8.270 nan 0.000 0.448 47 K N 2.276 122.630 120.400 -0.077 0.000 2.583 47 K HA 0.160 4.480 4.320 -0.000 0.000 0.260 47 K C -1.696 174.830 176.600 -0.124 0.000 0.931 47 K CA -0.649 55.586 56.287 -0.088 0.000 0.849 47 K CB 1.198 33.648 32.500 -0.084 0.000 1.347 47 K HN 0.377 nan 8.250 nan 0.000 0.425 48 D N 1.866 122.203 120.400 -0.105 0.000 2.332 48 D HA 0.183 4.822 4.640 -0.000 0.000 0.252 48 D C -0.093 176.131 176.300 -0.125 0.000 1.050 48 D CA -0.006 53.927 54.000 -0.113 0.000 0.970 48 D CB 1.204 41.964 40.800 -0.067 0.000 1.141 48 D HN 0.572 nan 8.370 nan 0.000 0.485 49 D N -0.668 119.661 120.400 -0.119 0.000 2.481 49 D HA 0.155 4.794 4.640 -0.000 0.000 0.283 49 D C 0.323 176.608 176.300 -0.025 0.000 1.192 49 D CA -0.495 53.453 54.000 -0.088 0.000 1.100 49 D CB 0.551 41.315 40.800 -0.060 0.000 1.166 49 D HN 0.158 nan 8.370 nan 0.000 0.584 50 R N -0.883 119.623 120.500 0.010 0.000 2.555 50 R HA 0.154 4.493 4.340 -0.000 0.000 0.272 50 R C 0.368 176.680 176.300 0.020 0.000 1.089 50 R CA 0.352 56.462 56.100 0.017 0.000 1.126 50 R CB -0.231 30.088 30.300 0.032 0.000 1.250 50 R HN 0.660 nan 8.270 nan 0.000 0.551 51 T N -5.855 108.714 114.554 0.024 0.000 3.412 51 T HA 0.129 4.479 4.350 -0.000 0.000 0.305 51 T C 1.063 175.776 174.700 0.022 0.000 0.892 51 T CA 0.272 62.388 62.100 0.027 0.000 0.936 51 T CB 0.882 69.779 68.868 0.048 0.000 1.202 51 T HN 0.222 nan 8.240 nan 0.000 0.621 52 G N 1.391 110.195 108.800 0.007 0.000 2.203 52 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 52 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 52 G C 0.767 175.669 174.900 0.003 0.000 1.012 52 G CA 0.733 45.829 45.100 -0.006 0.000 0.749 52 G HN 0.601 nan 8.290 nan 0.000 0.512 53 T N 0.486 115.058 114.554 0.030 0.000 3.098 53 T HA 0.348 4.698 4.350 -0.000 0.000 0.266 53 T C 1.791 176.489 174.700 -0.003 0.000 1.145 53 T CA 1.472 63.613 62.100 0.068 0.000 1.092 53 T CB -0.388 68.612 68.868 0.220 0.000 0.908 53 T HN 2.128 nan 8.240 nan 0.000 0.526 54 G N 1.943 110.697 108.800 -0.077 0.000 3.116 54 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.685 54 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.685 54 G C -0.010 174.773 174.900 -0.195 0.000 1.327 54 G CA -0.048 44.984 45.100 -0.113 0.000 1.107 54 G HN 0.885 nan 8.290 nan 0.000 0.591 55 T N -0.644 113.780 114.554 -0.216 0.000 2.792 55 T HA 0.685 5.035 4.350 -0.000 0.000 0.303 55 T C -0.370 174.258 174.700 -0.121 0.000 1.310 55 T CA -1.042 60.916 62.100 -0.237 0.000 1.007 55 T CB 1.567 70.167 68.868 -0.447 0.000 1.335 55 T HN 1.074 nan 8.240 nan 0.000 0.504 56 L N 2.315 123.497 121.223 -0.068 0.000 2.255 56 L HA 0.620 4.960 4.340 -0.000 0.000 0.289 56 L C 0.229 177.097 176.870 -0.004 0.000 1.046 56 L CA -0.593 54.227 54.840 -0.033 0.000 0.816 56 L CB 1.271 43.319 42.059 -0.018 0.000 1.197 56 L HN 0.824 nan 8.230 nan 0.000 0.427 57 S N 2.702 118.401 115.700 -0.002 0.000 2.600 57 S HA 0.841 5.310 4.470 -0.000 0.000 0.300 57 S C -0.724 173.908 174.600 0.053 0.000 1.087 57 S CA -0.470 57.758 58.200 0.046 0.000 0.965 57 S CB 2.042 65.261 63.200 0.032 0.000 1.089 57 S HN 0.244 nan 8.310 nan 0.000 0.496 58 V N 3.000 122.971 119.914 0.094 0.000 3.007 58 V HA 0.615 4.735 4.120 -0.000 0.000 0.311 58 V C -1.426 174.774 176.094 0.178 0.000 1.120 58 V CA -0.795 61.574 62.300 0.114 0.000 0.980 58 V CB 1.995 33.875 31.823 0.095 0.000 1.033 58 V HN 0.863 nan 8.190 nan 0.000 0.429 59 F N 2.306 122.268 119.950 0.020 0.000 2.499 59 F HA 0.753 5.280 4.527 -0.000 0.000 0.333 59 F C 0.336 176.138 175.800 0.003 0.000 1.138 59 F CA 0.422 58.429 58.000 0.011 0.000 0.945 59 F CB 1.593 40.600 39.000 0.012 0.000 1.181 59 F HN 0.861 nan 8.300 nan 0.000 0.435 60 G N 6.952 115.372 108.800 -0.633 0.000 2.860 60 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.547 60 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.547 60 G C -1.280 173.472 174.900 -0.248 0.000 1.103 60 G CA -0.425 44.393 45.100 -0.471 0.000 1.126 60 G HN 0.713 nan 8.290 nan 0.000 0.490 61 M N 0.730 120.168 119.600 -0.270 0.000 2.631 61 M HA 0.713 5.193 4.480 -0.000 0.000 0.288 61 M C -0.319 175.836 176.300 -0.240 0.000 1.260 61 M CA -0.849 54.324 55.300 -0.211 0.000 0.842 61 M CB 2.908 35.403 32.600 -0.175 0.000 1.743 61 M HN 0.470 nan 8.290 nan 0.000 0.461 62 Q N 1.180 120.860 119.800 -0.199 0.000 2.331 62 Q HA 0.698 5.038 4.340 -0.000 0.000 0.249 62 Q C -2.183 173.719 176.000 -0.163 0.000 0.913 62 Q CA -0.385 55.300 55.803 -0.197 0.000 0.874 62 Q CB 2.362 30.992 28.738 -0.180 0.000 1.384 62 Q HN 0.879 nan 8.270 nan 0.000 0.427 63 A N 3.550 126.291 122.820 -0.132 0.000 2.337 63 A HA 0.852 5.171 4.320 -0.000 0.000 0.331 63 A C -1.173 176.253 177.584 -0.264 0.000 1.137 63 A CA -0.675 51.253 52.037 -0.182 0.000 0.807 63 A CB 1.613 20.571 19.000 -0.070 0.000 1.250 63 A HN 0.734 nan 8.150 nan 0.000 0.468 64 R N 0.842 121.090 120.500 -0.419 0.000 2.480 64 R HA 0.587 4.927 4.340 -0.000 0.000 0.306 64 R C -2.168 173.874 176.300 -0.430 0.000 0.958 64 R CA -0.339 55.579 56.100 -0.302 0.000 0.861 64 R CB 1.018 31.205 30.300 -0.188 0.000 1.171 64 R HN 0.710 nan 8.270 nan 0.000 0.445 65 Y N 1.567 121.889 120.300 0.037 0.000 2.326 65 Y HA 0.256 4.806 4.550 -0.000 0.000 0.329 65 Y C 0.258 176.162 175.900 0.007 0.000 0.973 65 Y CA -0.565 57.562 58.100 0.045 0.000 1.162 65 Y CB 2.337 40.839 38.460 0.069 0.000 1.147 65 Y HN 0.493 nan 8.280 nan 0.000 0.456 66 S N 3.455 119.219 115.700 0.107 0.000 2.549 66 S HA 0.285 4.754 4.470 -0.000 0.000 0.279 66 S C 0.428 175.045 174.600 0.028 0.000 1.321 66 S CA -0.264 57.971 58.200 0.060 0.000 1.054 66 S CB 0.264 63.492 63.200 0.047 0.000 0.899 66 S HN 0.753 nan 8.310 nan 0.000 0.497 67 L N 4.619 125.872 121.223 0.050 0.000 2.910 67 L HA 0.323 4.663 4.340 -0.000 0.000 0.252 67 L C 0.471 177.396 176.870 0.092 0.000 1.195 67 L CA -0.126 54.769 54.840 0.093 0.000 1.003 67 L CB 0.006 42.119 42.059 0.091 0.000 1.328 67 L HN 0.457 nan 8.230 nan 0.000 0.540 68 R N 1.063 121.599 120.500 0.060 0.000 2.210 68 R HA 0.125 4.465 4.340 -0.000 0.000 0.338 68 R C 0.126 176.481 176.300 0.093 0.000 1.062 68 R CA -0.290 55.843 56.100 0.055 0.000 0.902 68 R CB 0.389 30.710 30.300 0.037 0.000 1.050 68 R HN 0.087 nan 8.270 nan 0.000 0.461 69 D N 0.735 121.210 120.400 0.126 0.000 2.808 69 D HA -0.210 4.429 4.640 -0.000 0.000 0.195 69 D C -0.150 176.241 176.300 0.152 0.000 1.057 69 D CA 2.226 56.307 54.000 0.134 0.000 1.026 69 D CB -0.014 40.839 40.800 0.088 0.000 1.115 69 D HN 0.809 nan 8.370 nan 0.000 0.421 70 E N -0.703 119.592 120.200 0.159 0.000 2.320 70 E HA 0.603 4.952 4.350 -0.000 0.000 0.264 70 E C -0.862 175.805 176.600 0.112 0.000 0.923 70 E CA -0.952 55.528 56.400 0.133 0.000 0.796 70 E CB 1.881 31.654 29.700 0.123 0.000 1.262 70 E HN 0.030 nan 8.360 nan 0.000 0.428 71 F N 1.915 121.760 119.950 -0.176 0.000 2.529 71 F HA 0.392 4.919 4.527 -0.001 0.000 0.320 71 F C -2.406 173.050 175.800 -0.572 0.000 1.118 71 F CA -2.819 54.968 58.000 -0.355 0.000 0.915 71 F CB 2.413 41.132 39.000 -0.469 0.000 1.161 71 F HN 0.263 nan 8.300 nan 0.000 0.445 72 P HA 0.076 nan 4.420 nan 0.000 0.237 72 P C -0.819 176.223 177.300 -0.430 0.000 1.788 72 P CA 0.066 62.371 63.100 -1.324 0.000 1.061 72 P CB 0.331 31.389 31.700 -1.070 0.000 1.967 73 L N 3.997 125.300 121.223 0.133 0.000 2.297 73 L HA 0.244 4.584 4.340 -0.000 0.000 0.277 73 L C 0.275 177.364 176.870 0.366 0.000 1.040 73 L CA -0.851 54.093 54.840 0.173 0.000 0.867 73 L CB 0.157 42.125 42.059 -0.151 0.000 1.244 73 L HN 0.118 nan 8.230 nan 0.000 0.433 74 L N 3.784 125.187 121.223 0.300 0.000 2.693 74 L HA -0.112 4.228 4.340 -0.000 0.000 0.292 74 L C 1.420 178.476 176.870 0.311 0.000 1.243 74 L CA 0.967 55.948 54.840 0.236 0.000 0.903 74 L CB -0.032 42.004 42.059 -0.038 0.000 1.160 74 L HN 0.780 nan 8.230 nan 0.000 0.496 75 T N -3.742 110.938 114.554 0.210 0.000 3.015 75 T HA -0.060 4.289 4.350 -0.000 0.000 0.250 75 T C 1.455 176.245 174.700 0.149 0.000 1.057 75 T CA 0.457 62.663 62.100 0.177 0.000 1.066 75 T CB -0.118 68.811 68.868 0.102 0.000 0.959 75 T HN 0.724 nan 8.240 nan 0.000 0.488 76 T N 0.177 114.805 114.554 0.122 0.000 3.308 76 T HA 0.181 4.531 4.350 -0.000 0.000 0.255 76 T C 0.443 175.201 174.700 0.097 0.000 1.162 76 T CA -0.080 62.079 62.100 0.099 0.000 1.031 76 T CB -0.460 68.431 68.868 0.037 0.000 0.973 76 T HN 0.493 nan 8.240 nan 0.000 0.544 77 K N 1.515 121.986 120.400 0.118 0.000 2.487 77 K HA 0.089 4.409 4.320 -0.000 0.000 0.307 77 K C -0.680 176.009 176.600 0.149 0.000 1.160 77 K CA -0.427 55.929 56.287 0.115 0.000 1.087 77 K CB 1.252 33.821 32.500 0.115 0.000 1.390 77 K HN 0.494 nan 8.250 nan 0.000 0.453 78 R N 1.186 121.769 120.500 0.138 0.000 2.758 78 R HA 0.274 4.613 4.340 -0.000 0.000 0.263 78 R C -0.657 175.823 176.300 0.301 0.000 1.010 78 R CA -0.318 55.915 56.100 0.221 0.000 1.114 78 R CB 0.363 30.742 30.300 0.131 0.000 0.985 78 R HN 0.120 nan 8.270 nan 0.000 0.439 79 V N 3.440 123.610 119.914 0.426 0.000 2.448 79 V HA 0.176 4.296 4.120 -0.000 0.000 0.295 79 V C -0.357 176.024 176.094 0.479 0.000 1.025 79 V CA -0.800 61.742 62.300 0.403 0.000 0.859 79 V CB 1.177 33.199 31.823 0.332 0.000 0.988 79 V HN 0.734 nan 8.190 nan 0.000 0.431 80 F N 5.752 125.892 119.950 0.317 0.000 2.583 80 F HA -0.014 4.513 4.527 -0.000 0.000 0.330 80 F C 1.129 177.106 175.800 0.295 0.000 1.298 80 F CA -0.126 58.045 58.000 0.285 0.000 1.099 80 F CB -0.252 38.880 39.000 0.221 0.000 1.540 80 F HN 0.822 nan 8.300 nan 0.000 0.673 81 W N 4.929 126.193 121.300 -0.060 0.000 2.342 81 W HA -0.249 4.411 4.660 -0.000 0.000 0.297 81 W C 1.418 177.676 176.519 -0.435 0.000 1.213 81 W CA 1.933 59.131 57.345 -0.245 0.000 1.251 81 W CB 0.096 29.425 29.460 -0.218 0.000 1.136 81 W HN 0.415 nan 8.180 nan 0.000 0.526 82 K N -0.275 119.774 120.400 -0.586 0.000 2.211 82 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 82 K C 2.260 178.322 176.600 -0.897 0.000 1.047 82 K CA 1.488 57.369 56.287 -0.677 0.000 0.935 82 K CB -0.858 31.333 32.500 -0.515 0.000 0.728 82 K HN 0.212 nan 8.250 nan 0.000 0.452 83 G N 1.434 109.463 108.800 -1.286 0.000 2.417 83 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.212 83 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.212 83 G C 1.648 176.404 174.900 -0.240 0.000 1.187 83 G CA 0.318 45.123 45.100 -0.491 0.000 0.804 83 G HN 0.066 nan 8.290 nan 0.000 0.534 84 V N 1.209 120.861 119.914 -0.435 0.000 2.250 84 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 84 V C 2.720 178.272 176.094 -0.904 0.000 1.065 84 V CA 2.091 63.820 62.300 -0.951 0.000 1.039 84 V CB -0.631 30.519 31.823 -1.122 0.000 0.647 84 V HN 0.369 nan 8.190 nan 0.000 0.446 85 L N -0.241 120.256 121.223 -1.210 0.000 2.023 85 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 85 L C 2.354 178.871 176.870 -0.588 0.000 1.073 85 L CA 1.965 56.179 54.840 -1.042 0.000 0.745 85 L CB -1.146 40.174 42.059 -1.232 0.000 0.900 85 L HN 0.224 nan 8.230 nan 0.000 0.435 86 E N 0.190 120.103 120.200 -0.478 0.000 2.153 86 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 86 E C 2.064 178.517 176.600 -0.245 0.000 0.988 86 E CA 1.320 57.547 56.400 -0.290 0.000 0.811 86 E CB 0.048 29.602 29.700 -0.243 0.000 0.746 86 E HN 0.842 nan 8.360 nan 0.000 0.466 87 E N 0.335 120.366 120.200 -0.282 0.000 2.046 87 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 87 E C 2.381 178.616 176.600 -0.608 0.000 0.982 87 E CA 0.734 56.946 56.400 -0.313 0.000 0.800 87 E CB -0.614 28.981 29.700 -0.175 0.000 0.756 87 E HN 0.225 nan 8.360 nan 0.000 0.449 88 L N 0.460 121.400 121.223 -0.471 0.000 2.079 88 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 88 L C 2.536 179.306 176.870 -0.167 0.000 1.081 88 L CA 1.134 55.825 54.840 -0.249 0.000 0.752 88 L CB -0.160 41.761 42.059 -0.229 0.000 0.896 88 L HN 0.339 nan 8.230 nan 0.000 0.433 89 L N -1.300 119.818 121.223 -0.174 0.000 2.083 89 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 89 L C 2.281 179.148 176.870 -0.004 0.000 1.083 89 L CA 1.514 56.323 54.840 -0.051 0.000 0.752 89 L CB -0.437 41.597 42.059 -0.041 0.000 0.899 89 L HN 0.530 nan 8.230 nan 0.000 0.433 90 W N 0.003 121.125 121.300 -0.296 0.000 2.363 90 W HA -0.230 4.430 4.660 -0.001 0.000 0.296 90 W C 2.055 178.423 176.519 -0.252 0.000 1.212 90 W CA 1.216 58.382 57.345 -0.297 0.000 1.260 90 W CB -0.434 28.765 29.460 -0.435 0.000 1.131 90 W HN 0.046 nan 8.180 nan 0.000 0.530 91 F N 0.806 120.501 119.950 -0.424 0.000 2.075 91 F HA -0.180 4.347 4.527 -0.001 0.000 0.297 91 F C 2.391 177.924 175.800 -0.446 0.000 1.113 91 F CA 1.685 59.237 58.000 -0.746 0.000 1.218 91 F CB -1.517 36.864 39.000 -1.032 0.000 0.984 91 F HN -0.189 nan 8.300 nan 0.000 0.472 92 I N -0.011 120.572 120.570 0.021 0.000 2.315 92 I HA -0.334 3.836 4.170 -0.000 0.000 0.251 92 I C 2.173 178.335 176.117 0.074 0.000 1.125 92 I CA 1.420 62.796 61.300 0.126 0.000 1.392 92 I CB -0.640 37.458 38.000 0.164 0.000 1.065 92 I HN 0.162 nan 8.210 nan 0.000 0.424 93 K N 0.807 121.221 120.400 0.023 0.000 2.211 93 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 93 K C 1.533 178.161 176.600 0.048 0.000 1.050 93 K CA 1.033 57.348 56.287 0.047 0.000 0.945 93 K CB -0.157 32.380 32.500 0.061 0.000 0.732 93 K HN 0.546 nan 8.250 nan 0.000 0.451 94 G N 1.599 110.374 108.800 -0.042 0.000 2.141 94 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 94 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 94 G C 0.081 174.979 174.900 -0.004 0.000 0.982 94 G CA 0.371 45.485 45.100 0.023 0.000 0.662 94 G HN 0.292 nan 8.290 nan 0.000 0.527 95 S N 0.999 116.594 115.700 -0.174 0.000 2.465 95 S HA 0.486 4.956 4.470 -0.000 0.000 0.280 95 S C 1.383 175.824 174.600 -0.265 0.000 1.232 95 S CA 0.977 59.112 58.200 -0.109 0.000 1.066 95 S CB 0.416 63.667 63.200 0.086 0.000 0.929 95 S HN 1.150 nan 8.310 nan 0.000 0.494 96 T N 1.903 116.462 114.554 0.008 0.000 3.258 96 T HA 0.283 4.633 4.350 -0.000 0.000 0.259 96 T C -0.193 174.629 174.700 0.204 0.000 0.963 96 T CA -0.802 61.310 62.100 0.020 0.000 0.919 96 T CB -0.665 68.218 68.868 0.025 0.000 1.110 96 T HN 0.510 nan 8.240 nan 0.000 0.550 97 N N 0.349 119.258 118.700 0.348 0.000 2.372 97 N HA 0.630 5.370 4.740 -0.000 0.000 0.285 97 N C 0.858 176.555 175.510 0.311 0.000 1.008 97 N CA -0.453 52.764 53.050 0.277 0.000 0.880 97 N CB 1.650 40.255 38.487 0.196 0.000 1.239 97 N HN 0.097 nan 8.380 nan 0.000 0.484 98 A N 3.466 126.382 122.820 0.160 0.000 2.067 98 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 98 A C 1.740 179.237 177.584 -0.145 0.000 1.156 98 A CA 0.811 52.836 52.037 -0.021 0.000 0.683 98 A CB -0.198 18.846 19.000 0.073 0.000 0.808 98 A HN 0.604 nan 8.150 nan 0.000 0.455 99 K N 0.024 120.391 120.400 -0.056 0.000 2.228 99 K HA -0.019 4.300 4.320 -0.000 0.000 0.202 99 K C 1.685 178.223 176.600 -0.104 0.000 1.051 99 K CA 0.631 56.877 56.287 -0.068 0.000 0.960 99 K CB -0.155 32.334 32.500 -0.018 0.000 0.743 99 K HN 0.430 nan 8.250 nan 0.000 0.458 100 E N 0.907 121.058 120.200 -0.082 0.000 2.110 100 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 100 E C 1.624 178.070 176.600 -0.256 0.000 0.988 100 E CA 0.634 56.996 56.400 -0.065 0.000 0.804 100 E CB 0.064 29.842 29.700 0.130 0.000 0.745 100 E HN 0.096 nan 8.360 nan 0.000 0.458 101 L N 0.243 121.091 121.223 -0.624 0.000 2.509 101 L HA 0.035 4.375 4.340 -0.000 0.000 0.222 101 L C 2.108 178.732 176.870 -0.411 0.000 1.123 101 L CA 0.813 55.175 54.840 -0.796 0.000 0.856 101 L CB -0.429 40.635 42.059 -1.658 0.000 0.985 101 L HN 0.022 nan 8.230 nan 0.000 0.456 102 S N -0.341 115.185 115.700 -0.290 0.000 2.348 102 S HA -0.135 4.334 4.470 -0.000 0.000 0.219 102 S C 2.212 176.750 174.600 -0.103 0.000 1.033 102 S CA 1.485 59.590 58.200 -0.159 0.000 0.974 102 S CB -0.015 63.117 63.200 -0.114 0.000 0.868 102 S HN 0.714 nan 8.310 nan 0.000 0.459 103 S N 1.257 116.902 115.700 -0.092 0.000 2.420 103 S HA -0.058 4.412 4.470 -0.000 0.000 0.237 103 S C 1.439 176.010 174.600 -0.049 0.000 1.023 103 S CA 0.878 59.045 58.200 -0.054 0.000 0.991 103 S CB -0.516 62.661 63.200 -0.039 0.000 0.792 103 S HN 0.374 nan 8.310 nan 0.000 0.488 104 K N 1.276 121.632 120.400 -0.074 0.000 2.569 104 K HA 0.207 4.527 4.320 -0.000 0.000 0.193 104 K C 1.271 177.849 176.600 -0.038 0.000 1.026 104 K CA 0.600 56.852 56.287 -0.059 0.000 1.093 104 K CB -0.691 31.756 32.500 -0.088 0.000 0.849 104 K HN 0.673 nan 8.250 nan 0.000 0.509 105 G N 0.659 109.445 108.800 -0.024 0.000 2.149 105 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 105 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 105 G C -0.205 174.737 174.900 0.069 0.000 1.018 105 G CA 0.049 45.160 45.100 0.018 0.000 0.728 105 G HN 0.113 nan 8.290 nan 0.000 0.508 106 V N -0.668 119.263 119.914 0.028 0.000 2.623 106 V HA 0.684 4.803 4.120 -0.000 0.000 0.304 106 V C -0.497 175.591 176.094 -0.010 0.000 1.054 106 V CA -1.097 61.262 62.300 0.098 0.000 0.882 106 V CB 2.120 34.004 31.823 0.103 0.000 1.002 106 V HN 0.226 nan 8.190 nan 0.000 0.424 107 K N 5.523 125.916 120.400 -0.012 0.000 2.579 107 K HA 0.540 4.860 4.320 -0.000 0.000 0.225 107 K C 0.176 176.734 176.600 -0.069 0.000 0.992 107 K CA -0.335 55.918 56.287 -0.057 0.000 1.018 107 K CB 1.034 33.496 32.500 -0.063 0.000 1.249 107 K HN 0.660 nan 8.250 nan 0.000 0.489 108 I N -2.813 117.736 120.570 -0.035 0.000 4.779 108 I HA 0.305 4.475 4.170 -0.000 0.000 0.339 108 I C -0.364 175.687 176.117 -0.109 0.000 1.293 108 I CA 0.172 61.425 61.300 -0.080 0.000 1.324 108 I CB -0.005 37.947 38.000 -0.080 0.000 1.424 108 I HN 0.422 nan 8.210 nan 0.000 0.489 109 W N 2.715 123.920 121.300 -0.158 0.000 2.862 109 W HA 0.242 4.902 4.660 -0.000 0.000 0.376 109 W C 1.074 177.504 176.519 -0.147 0.000 1.028 109 W CA 0.285 57.555 57.345 -0.126 0.000 1.757 109 W CB 0.440 29.822 29.460 -0.129 0.000 1.128 109 W HN 0.221 nan 8.180 nan 0.000 0.566 110 D N -0.931 119.475 120.400 0.010 0.000 2.271 110 D HA 0.026 4.666 4.640 -0.000 0.000 0.206 110 D C 2.153 178.420 176.300 -0.055 0.000 0.967 110 D CA 0.992 54.979 54.000 -0.021 0.000 0.867 110 D CB -0.869 39.908 40.800 -0.038 0.000 0.960 110 D HN -0.040 nan 8.370 nan 0.000 0.509 111 A N 1.448 124.215 122.820 -0.088 0.000 1.917 111 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 111 A C 1.901 179.367 177.584 -0.197 0.000 1.182 111 A CA 1.462 53.446 52.037 -0.088 0.000 0.633 111 A CB -0.853 18.095 19.000 -0.088 0.000 0.819 111 A HN 0.262 nan 8.150 nan 0.000 0.448 112 N N -0.555 117.913 118.700 -0.385 0.000 2.571 112 N HA -0.044 4.696 4.740 -0.000 0.000 0.189 112 N C 1.150 176.377 175.510 -0.471 0.000 1.154 112 N CA 0.796 53.351 53.050 -0.825 0.000 0.907 112 N CB 0.032 38.127 38.487 -0.653 0.000 0.977 112 N HN 0.526 nan 8.380 nan 0.000 0.449 113 G N 0.238 108.939 108.800 -0.166 0.000 3.441 113 G HA2 0.013 3.973 3.960 -0.000 0.000 0.263 113 G HA3 0.013 3.973 3.960 -0.000 0.000 0.263 113 G C 1.242 176.155 174.900 0.023 0.000 1.014 113 G CA -0.004 45.077 45.100 -0.031 0.000 0.833 113 G HN 0.241 nan 8.290 nan 0.000 0.514 114 S N 1.387 117.106 115.700 0.032 0.000 2.563 114 S HA -0.083 4.386 4.470 -0.000 0.000 0.225 114 S C 1.814 176.467 174.600 0.087 0.000 1.146 114 S CA 1.832 60.071 58.200 0.065 0.000 1.500 114 S CB -0.062 63.192 63.200 0.090 0.000 1.099 114 S HN 0.401 nan 8.310 nan 0.000 0.393 115 R N 0.017 120.592 120.500 0.125 0.000 3.892 115 R HA 0.184 4.524 4.340 -0.000 0.000 0.051 115 R C 1.236 177.615 176.300 0.133 0.000 0.775 115 R CA 0.943 57.111 56.100 0.115 0.000 2.306 115 R CB -1.124 29.221 30.300 0.075 0.000 1.401 115 R HN 0.378 nan 8.270 nan 0.000 0.457 116 D N 0.648 121.117 120.400 0.116 0.000 2.149 116 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 116 D C 1.395 177.762 176.300 0.112 0.000 0.990 116 D CA 1.668 55.718 54.000 0.083 0.000 0.839 116 D CB -0.149 40.680 40.800 0.049 0.000 0.948 116 D HN 0.137 nan 8.370 nan 0.000 0.460 117 F N 0.673 120.650 119.950 0.044 0.000 2.069 117 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 117 F C 1.822 177.684 175.800 0.103 0.000 1.113 117 F CA 1.052 59.088 58.000 0.059 0.000 1.214 117 F CB -0.440 38.593 39.000 0.055 0.000 0.978 117 F HN -0.098 nan 8.300 nan 0.000 0.474 118 L N 0.274 121.760 121.223 0.438 0.000 1.971 118 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 118 L C 2.254 179.304 176.870 0.301 0.000 1.072 118 L CA 2.119 57.200 54.840 0.403 0.000 0.758 118 L CB -1.320 40.904 42.059 0.275 0.000 0.889 118 L HN 0.137 nan 8.230 nan 0.000 0.433 119 D N -1.173 119.331 120.400 0.174 0.000 2.178 119 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 119 D C 2.287 178.592 176.300 0.009 0.000 0.980 119 D CA 1.537 55.584 54.000 0.078 0.000 0.842 119 D CB -0.148 40.684 40.800 0.054 0.000 0.948 119 D HN 0.337 nan 8.370 nan 0.000 0.472 120 S N -0.105 115.598 115.700 0.005 0.000 2.493 120 S HA -0.097 4.373 4.470 -0.000 0.000 0.243 120 S C 1.527 176.056 174.600 -0.118 0.000 0.991 120 S CA 0.569 58.712 58.200 -0.094 0.000 0.957 120 S CB -0.098 62.969 63.200 -0.221 0.000 0.756 120 S HN 0.240 nan 8.310 nan 0.000 0.521 121 L N -0.332 120.835 121.223 -0.094 0.000 3.069 121 L HA 0.409 4.749 4.340 -0.000 0.000 0.271 121 L C 1.495 178.004 176.870 -0.602 0.000 1.201 121 L CA 0.190 54.877 54.840 -0.255 0.000 1.015 121 L CB 0.172 42.196 42.059 -0.059 0.000 1.371 121 L HN 0.418 nan 8.230 nan 0.000 0.574 122 G N 0.239 108.820 108.800 -0.365 0.000 2.195 122 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.246 122 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.246 122 G C -0.004 174.735 174.900 -0.268 0.000 0.984 122 G CA -0.343 44.552 45.100 -0.341 0.000 0.633 122 G HN 0.175 nan 8.290 nan 0.000 0.525 123 F N 2.795 122.775 119.950 0.050 0.000 2.451 123 F HA 0.515 5.042 4.527 -0.000 0.000 0.356 123 F C 1.577 177.409 175.800 0.054 0.000 1.178 123 F CA -0.295 57.739 58.000 0.057 0.000 1.210 123 F CB 0.847 39.894 39.000 0.079 0.000 1.504 123 F HN 0.165 nan 8.300 nan 0.000 0.598 124 S N -0.785 115.022 115.700 0.179 0.000 2.452 124 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 124 S C 1.774 176.436 174.600 0.104 0.000 1.057 124 S CA 0.593 58.862 58.200 0.116 0.000 0.949 124 S CB -0.556 62.683 63.200 0.065 0.000 0.836 124 S HN 0.425 nan 8.310 nan 0.000 0.518 125 T N 2.606 117.220 114.554 0.100 0.000 2.946 125 T HA 0.033 4.383 4.350 -0.000 0.000 0.271 125 T C 0.735 175.473 174.700 0.064 0.000 1.104 125 T CA 0.756 62.899 62.100 0.071 0.000 1.114 125 T CB -0.299 68.607 68.868 0.064 0.000 0.867 125 T HN 0.277 nan 8.240 nan 0.000 0.513 126 R N 2.275 122.830 120.500 0.092 0.000 2.490 126 R HA 0.348 4.688 4.340 -0.000 0.000 0.280 126 R C 0.497 176.829 176.300 0.053 0.000 1.077 126 R CA -0.260 55.878 56.100 0.062 0.000 1.065 126 R CB 0.474 30.816 30.300 0.069 0.000 1.003 126 R HN 0.299 nan 8.270 nan 0.000 0.470 127 E N 1.652 121.871 120.200 0.031 0.000 2.416 127 E HA -0.086 4.264 4.350 -0.000 0.000 0.254 127 E C -0.124 176.501 176.600 0.042 0.000 1.241 127 E CA 0.034 56.452 56.400 0.030 0.000 0.969 127 E CB 0.487 30.197 29.700 0.018 0.000 0.999 127 E HN 0.348 nan 8.360 nan 0.000 0.481 128 E N 0.858 121.081 120.200 0.038 0.000 2.217 128 E HA 0.191 4.541 4.350 -0.000 0.000 0.279 128 E C 0.036 176.660 176.600 0.040 0.000 1.068 128 E CA 0.611 57.036 56.400 0.042 0.000 0.882 128 E CB 0.036 29.756 29.700 0.034 0.000 1.039 128 E HN 0.700 nan 8.360 nan 0.000 0.418 129 G N 4.534 113.361 108.800 0.046 0.000 2.159 129 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.227 129 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.227 129 G C -0.067 174.878 174.900 0.076 0.000 0.986 129 G CA 0.125 45.257 45.100 0.053 0.000 0.651 129 G HN 0.634 nan 8.290 nan 0.000 0.523 130 D N 0.734 121.171 120.400 0.061 0.000 2.365 130 D HA 0.399 5.038 4.640 -0.000 0.000 0.237 130 D C 1.761 178.085 176.300 0.040 0.000 1.190 130 D CA -0.400 53.637 54.000 0.062 0.000 0.867 130 D CB 0.445 41.266 40.800 0.035 0.000 1.050 130 D HN 0.231 nan 8.370 nan 0.000 0.491 131 L N 3.010 124.279 121.223 0.077 0.000 2.395 131 L HA 0.171 4.510 4.340 -0.000 0.000 0.218 131 L C 1.529 178.346 176.870 -0.089 0.000 1.130 131 L CA 0.456 55.330 54.840 0.057 0.000 0.826 131 L CB -0.534 41.646 42.059 0.201 0.000 0.941 131 L HN 0.631 nan 8.230 nan 0.000 0.451 132 G N 0.003 108.721 108.800 -0.137 0.000 2.685 132 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.387 132 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.387 132 G C -2.542 171.873 174.900 -0.808 0.000 1.324 132 G CA -0.868 43.984 45.100 -0.413 0.000 0.878 132 G HN -0.042 nan 8.290 nan 0.000 0.527 133 P HA 0.223 nan 4.420 nan 0.000 0.272 133 P C 0.960 178.050 177.300 -0.349 0.000 1.542 133 P CA 0.594 63.150 63.100 -0.906 0.000 0.846 133 P CB -0.650 30.652 31.700 -0.662 0.000 1.782 134 V N -4.191 115.523 119.914 -0.334 0.000 3.441 134 V HA 0.109 4.228 4.120 -0.000 0.000 0.300 134 V C 1.383 177.303 176.094 -0.291 0.000 1.062 134 V CA -0.502 61.605 62.300 -0.323 0.000 1.064 134 V CB -0.401 31.243 31.823 -0.300 0.000 1.197 134 V HN 0.034 nan 8.190 nan 0.000 0.451 135 Y N 1.945 122.104 120.300 -0.234 0.000 1.667 135 Y HA -0.333 4.216 4.550 -0.000 0.000 0.166 135 Y C 2.728 178.265 175.900 -0.604 0.000 0.978 135 Y CA 2.712 60.515 58.100 -0.495 0.000 0.822 135 Y CB -1.976 35.893 38.460 -0.986 0.000 0.708 135 Y HN 0.850 nan 8.280 nan 0.000 0.620 136 G N -0.741 107.745 108.800 -0.523 0.000 2.759 136 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.224 136 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.224 136 G C 1.632 176.463 174.900 -0.114 0.000 1.173 136 G CA 1.634 46.492 45.100 -0.404 0.000 0.770 136 G HN 0.462 nan 8.290 nan 0.000 0.626 137 F N 1.502 121.335 119.950 -0.194 0.000 2.161 137 F HA -0.098 4.428 4.527 -0.000 0.000 0.300 137 F C 2.913 178.712 175.800 -0.002 0.000 1.089 137 F CA 2.107 60.056 58.000 -0.085 0.000 1.282 137 F CB -0.101 38.747 39.000 -0.254 0.000 1.010 137 F HN 0.145 nan 8.300 nan 0.000 0.485 138 Q N -0.849 118.923 119.800 -0.047 0.000 2.123 138 Q HA -0.181 4.158 4.340 -0.000 0.000 0.199 138 Q C 2.133 178.284 176.000 0.253 0.000 0.966 138 Q CA 1.503 57.354 55.803 0.079 0.000 0.845 138 Q CB -1.032 27.875 28.738 0.282 0.000 0.907 138 Q HN 0.514 nan 8.270 nan 0.000 0.439 139 W N 1.491 122.758 121.300 -0.054 0.000 2.358 139 W HA -0.101 4.559 4.660 -0.000 0.000 0.303 139 W C 1.985 178.415 176.519 -0.150 0.000 1.208 139 W CA 0.788 58.096 57.345 -0.061 0.000 1.274 139 W CB -0.268 29.154 29.460 -0.063 0.000 1.138 139 W HN 0.139 nan 8.180 nan 0.000 0.515 140 R N -1.335 119.135 120.500 -0.050 0.000 2.290 140 R HA 0.092 4.432 4.340 -0.000 0.000 0.197 140 R C 0.302 176.103 176.300 -0.832 0.000 0.913 140 R CA 0.665 56.515 56.100 -0.417 0.000 1.040 140 R CB -0.722 29.264 30.300 -0.524 0.000 0.992 140 R HN 0.322 nan 8.270 nan 0.000 0.500 141 H N -1.081 117.820 119.070 -0.282 0.000 2.885 141 H HA 0.137 4.692 4.556 -0.000 0.000 0.237 141 H C -0.697 174.322 175.328 -0.516 0.000 1.229 141 H CA -0.902 54.882 56.048 -0.440 0.000 0.947 141 H CB -0.428 28.909 29.762 -0.708 0.000 2.223 141 H HN -0.032 nan 8.280 nan 0.000 0.628 142 F N 2.244 122.011 119.950 -0.305 0.000 2.569 142 F HA 0.206 4.733 4.527 -0.000 0.000 0.395 142 F C 1.415 177.155 175.800 -0.101 0.000 1.028 142 F CA 2.147 60.031 58.000 -0.194 0.000 1.158 142 F CB 0.330 39.283 39.000 -0.079 0.000 1.023 142 F HN 0.552 nan 8.300 nan 0.000 0.547 143 G N 3.402 111.923 108.800 -0.466 0.000 2.213 143 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.226 143 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.226 143 G C 0.144 175.037 174.900 -0.012 0.000 0.992 143 G CA -0.203 44.797 45.100 -0.167 0.000 0.632 143 G HN 1.313 nan 8.290 nan 0.000 0.511 144 A N 0.585 123.416 122.820 0.019 0.000 2.409 144 A HA 0.609 4.928 4.320 -0.000 0.000 0.262 144 A C 0.473 178.248 177.584 0.319 0.000 1.113 144 A CA 0.761 52.910 52.037 0.186 0.000 0.790 144 A CB 0.328 19.466 19.000 0.230 0.000 1.046 144 A HN 0.957 nan 8.150 nan 0.000 0.496 145 E N 2.294 122.642 120.200 0.246 0.000 2.493 145 E HA 0.069 4.419 4.350 -0.000 0.000 0.255 145 E C -0.808 175.969 176.600 0.296 0.000 0.999 145 E CA 0.114 56.644 56.400 0.218 0.000 0.934 145 E CB 0.105 29.889 29.700 0.139 0.000 0.940 145 E HN 0.553 nan 8.360 nan 0.000 0.473 146 Y N 4.434 124.757 120.300 0.038 0.000 2.326 146 Y HA 0.213 4.762 4.550 -0.001 0.000 0.333 146 Y C 0.695 176.580 175.900 -0.025 0.000 1.240 146 Y CA 0.146 58.161 58.100 -0.141 0.000 1.365 146 Y CB 1.001 39.200 38.460 -0.436 0.000 1.289 146 Y HN 0.663 nan 8.280 nan 0.000 0.548 147 R N 0.614 120.677 120.500 -0.728 0.000 4.480 147 R HA 0.229 4.569 4.340 -0.000 0.000 0.131 147 R C -1.194 174.713 176.300 -0.656 0.000 1.015 147 R CA 0.422 56.224 56.100 -0.496 0.000 0.941 147 R CB 0.365 30.479 30.300 -0.311 0.000 1.426 147 R HN 0.748 nan 8.270 nan 0.000 0.435 148 D N -0.061 119.912 120.400 -0.712 0.000 2.654 148 D HA 0.036 4.676 4.640 -0.000 0.000 0.231 148 D C 0.638 176.787 176.300 -0.252 0.000 1.239 148 D CA -0.551 53.199 54.000 -0.418 0.000 0.790 148 D CB 0.691 41.364 40.800 -0.212 0.000 1.480 148 D HN 0.167 nan 8.370 nan 0.000 0.442 149 M N -0.039 119.530 119.600 -0.051 0.000 2.252 149 M HA -0.198 4.281 4.480 -0.000 0.000 0.257 149 M C 0.245 176.574 176.300 0.049 0.000 1.077 149 M CA 1.669 57.010 55.300 0.069 0.000 1.066 149 M CB -0.561 32.091 32.600 0.086 0.000 1.380 149 M HN 0.439 nan 8.290 nan 0.000 0.412 150 E N 1.495 121.679 120.200 -0.026 0.000 3.037 150 E HA 0.473 4.822 4.350 -0.000 0.000 0.220 150 E C -1.232 175.296 176.600 -0.121 0.000 1.142 150 E CA -0.502 55.875 56.400 -0.038 0.000 0.888 150 E CB 0.611 30.299 29.700 -0.019 0.000 1.329 150 E HN 0.443 nan 8.360 nan 0.000 0.409 151 S N 0.996 116.572 115.700 -0.207 0.000 2.579 151 S HA 0.351 4.821 4.470 -0.000 0.000 0.272 151 S C -1.125 173.181 174.600 -0.489 0.000 1.141 151 S CA -1.091 56.885 58.200 -0.374 0.000 0.843 151 S CB 2.012 64.893 63.200 -0.532 0.000 1.122 151 S HN 0.373 nan 8.310 nan 0.000 0.468 152 D N 0.307 120.438 120.400 -0.448 0.000 2.274 152 D HA 0.250 4.890 4.640 -0.000 0.000 0.239 152 D C -0.974 175.058 176.300 -0.446 0.000 1.104 152 D CA -0.296 53.507 54.000 -0.330 0.000 0.840 152 D CB 0.609 41.319 40.800 -0.150 0.000 1.100 152 D HN 0.649 nan 8.370 nan 0.000 0.477 153 Y N 1.709 121.928 120.300 -0.136 0.000 2.756 153 Y HA 0.154 4.703 4.550 -0.001 0.000 0.300 153 Y C 1.039 176.858 175.900 -0.134 0.000 1.113 153 Y CA -0.612 57.346 58.100 -0.236 0.000 1.291 153 Y CB 0.465 38.562 38.460 -0.604 0.000 1.175 153 Y HN 0.168 nan 8.280 nan 0.000 0.534 154 S N 0.492 116.243 115.700 0.085 0.000 2.560 154 S HA 0.274 4.744 4.470 -0.000 0.000 0.284 154 S C 1.239 175.924 174.600 0.142 0.000 1.327 154 S CA 0.644 58.933 58.200 0.149 0.000 1.055 154 S CB 0.410 63.665 63.200 0.091 0.000 0.868 154 S HN 0.879 nan 8.310 nan 0.000 0.506 155 G N 2.506 111.405 108.800 0.164 0.000 2.258 155 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.274 155 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.274 155 G C -0.215 174.775 174.900 0.150 0.000 1.021 155 G CA 0.216 45.394 45.100 0.130 0.000 0.798 155 G HN 0.669 nan 8.290 nan 0.000 0.507 156 Q N -0.934 119.002 119.800 0.228 0.000 2.356 156 Q HA 0.588 4.928 4.340 -0.000 0.000 0.270 156 Q C 0.648 176.813 176.000 0.275 0.000 1.058 156 Q CA -0.219 55.724 55.803 0.232 0.000 0.802 156 Q CB 2.207 31.092 28.738 0.245 0.000 1.303 156 Q HN 1.507 nan 8.270 nan 0.000 0.444 157 G N 0.258 109.161 108.800 0.172 0.000 2.642 157 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.231 157 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.231 157 G C -1.057 173.911 174.900 0.113 0.000 1.338 157 G CA -0.645 44.527 45.100 0.120 0.000 0.883 157 G HN 0.502 nan 8.290 nan 0.000 0.570 158 V N 0.867 120.843 119.914 0.104 0.000 2.409 158 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 158 V C -0.032 176.068 176.094 0.009 0.000 1.020 158 V CA 0.296 62.637 62.300 0.068 0.000 0.848 158 V CB 1.650 33.520 31.823 0.079 0.000 0.990 158 V HN 0.825 nan 8.190 nan 0.000 0.430 159 D N 3.817 124.206 120.400 -0.020 0.000 2.688 159 D HA 0.126 4.766 4.640 -0.000 0.000 0.228 159 D C 1.434 177.711 176.300 -0.038 0.000 1.116 159 D CA 0.186 54.149 54.000 -0.061 0.000 1.023 159 D CB 0.407 41.176 40.800 -0.052 0.000 1.100 159 D HN 0.610 nan 8.370 nan 0.000 0.487 160 Q N 0.335 120.113 119.800 -0.036 0.000 2.065 160 Q HA -0.275 4.065 4.340 -0.000 0.000 0.213 160 Q C 1.807 177.772 176.000 -0.058 0.000 1.012 160 Q CA 1.434 57.203 55.803 -0.056 0.000 0.876 160 Q CB -0.267 28.423 28.738 -0.080 0.000 0.954 160 Q HN 0.434 nan 8.270 nan 0.000 0.413 161 L N 0.972 122.164 121.223 -0.052 0.000 2.021 161 L HA -0.306 4.034 4.340 -0.000 0.000 0.215 161 L C 2.407 179.253 176.870 -0.040 0.000 1.074 161 L CA 2.334 57.144 54.840 -0.051 0.000 0.760 161 L CB -0.673 41.412 42.059 0.044 0.000 0.889 161 L HN 0.222 nan 8.230 nan 0.000 0.433 162 Q N -0.215 119.574 119.800 -0.019 0.000 2.083 162 Q HA -0.221 4.119 4.340 -0.000 0.000 0.198 162 Q C 2.351 178.331 176.000 -0.032 0.000 0.969 162 Q CA 2.040 57.832 55.803 -0.018 0.000 0.838 162 Q CB -0.299 28.437 28.738 -0.004 0.000 0.900 162 Q HN 0.562 nan 8.270 nan 0.000 0.436 163 K N -0.863 119.519 120.400 -0.031 0.000 2.152 163 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 163 K C 1.770 178.347 176.600 -0.038 0.000 1.048 163 K CA 1.332 57.601 56.287 -0.031 0.000 0.933 163 K CB -0.061 32.421 32.500 -0.030 0.000 0.721 163 K HN 0.135 nan 8.250 nan 0.000 0.447 164 V N 1.435 121.320 119.914 -0.047 0.000 2.244 164 V HA -0.264 3.856 4.120 -0.000 0.000 0.244 164 V C 2.213 178.247 176.094 -0.100 0.000 1.042 164 V CA 1.951 64.221 62.300 -0.049 0.000 1.006 164 V CB -0.292 31.509 31.823 -0.036 0.000 0.641 164 V HN 0.314 nan 8.190 nan 0.000 0.446 165 I N 0.043 120.535 120.570 -0.130 0.000 2.163 165 I HA -0.275 3.894 4.170 -0.000 0.000 0.243 165 I C 2.312 178.382 176.117 -0.079 0.000 1.085 165 I CA 1.789 63.013 61.300 -0.127 0.000 1.347 165 I CB -0.721 37.223 38.000 -0.094 0.000 1.044 165 I HN 0.313 nan 8.210 nan 0.000 0.408 166 D N 0.783 121.150 120.400 -0.055 0.000 2.126 166 D HA -0.183 4.456 4.640 -0.000 0.000 0.190 166 D C 2.255 178.529 176.300 -0.043 0.000 1.001 166 D CA 2.111 56.087 54.000 -0.040 0.000 0.841 166 D CB -0.565 40.217 40.800 -0.029 0.000 0.949 166 D HN 0.312 nan 8.370 nan 0.000 0.446 167 T N 1.070 115.598 114.554 -0.043 0.000 2.746 167 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 167 T C 2.211 176.883 174.700 -0.047 0.000 1.039 167 T CA 0.484 62.562 62.100 -0.038 0.000 1.142 167 T CB -0.205 68.647 68.868 -0.028 0.000 0.866 167 T HN 0.190 nan 8.240 nan 0.000 0.444 168 I N 0.739 121.271 120.570 -0.063 0.000 2.335 168 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 168 I C 2.480 178.558 176.117 -0.066 0.000 1.129 168 I CA 1.383 62.639 61.300 -0.073 0.000 1.402 168 I CB -0.295 37.635 38.000 -0.116 0.000 1.069 168 I HN 0.256 nan 8.210 nan 0.000 0.424 169 K N 0.044 120.408 120.400 -0.060 0.000 2.137 169 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 169 K C 1.983 178.556 176.600 -0.044 0.000 1.052 169 K CA 1.793 58.049 56.287 -0.051 0.000 0.961 169 K CB -0.123 32.348 32.500 -0.047 0.000 0.741 169 K HN 0.420 nan 8.250 nan 0.000 0.452 170 T N -1.622 112.908 114.554 -0.040 0.000 3.065 170 T HA 0.110 4.459 4.350 -0.000 0.000 0.252 170 T C 0.463 175.141 174.700 -0.036 0.000 1.099 170 T CA -0.109 61.971 62.100 -0.034 0.000 1.063 170 T CB 0.068 68.919 68.868 -0.029 0.000 0.948 170 T HN -0.018 nan 8.240 nan 0.000 0.506 171 N N 1.332 120.007 118.700 -0.041 0.000 2.884 171 N HA 0.172 4.911 4.740 -0.000 0.000 0.211 171 N C -2.892 172.584 175.510 -0.056 0.000 1.442 171 N CA -0.664 52.359 53.050 -0.044 0.000 0.757 171 N CB 1.856 40.321 38.487 -0.036 0.000 1.461 171 N HN 0.104 nan 8.380 nan 0.000 0.557 172 P HA -0.068 nan 4.420 nan 0.000 0.226 172 P C 0.652 177.874 177.300 -0.130 0.000 1.146 172 P CA 1.101 64.146 63.100 -0.092 0.000 0.773 172 P CB 0.408 32.053 31.700 -0.092 0.000 0.772 173 D N -1.231 119.104 120.400 -0.109 0.000 2.289 173 D HA -0.043 4.597 4.640 -0.000 0.000 0.207 173 D C 0.319 176.562 176.300 -0.095 0.000 0.966 173 D CA 0.501 54.426 54.000 -0.124 0.000 0.868 173 D CB -0.726 40.023 40.800 -0.086 0.000 0.943 173 D HN 0.180 nan 8.370 nan 0.000 0.514 174 D N 0.667 121.030 120.400 -0.063 0.000 2.662 174 D HA -0.114 4.526 4.640 -0.000 0.000 0.233 174 D C 0.674 176.963 176.300 -0.017 0.000 1.129 174 D CA 0.446 54.426 54.000 -0.034 0.000 0.851 174 D CB 0.513 41.299 40.800 -0.023 0.000 1.152 174 D HN -0.049 nan 8.370 nan 0.000 0.507 175 R N 3.497 123.996 120.500 -0.002 0.000 2.449 175 R HA 0.134 4.473 4.340 -0.000 0.000 0.262 175 R C 0.468 176.780 176.300 0.019 0.000 1.006 175 R CA 0.052 56.168 56.100 0.026 0.000 1.104 175 R CB 0.253 30.570 30.300 0.027 0.000 1.206 175 R HN 0.416 nan 8.270 nan 0.000 0.538 176 R N 0.118 120.624 120.500 0.010 0.000 2.590 176 R HA 0.236 4.575 4.340 -0.000 0.000 0.410 176 R C -0.063 176.240 176.300 0.005 0.000 1.010 176 R CA -0.264 55.835 56.100 -0.002 0.000 1.155 176 R CB 0.120 30.411 30.300 -0.014 0.000 1.455 176 R HN 0.077 nan 8.270 nan 0.000 0.567 177 I N 2.934 123.526 120.570 0.037 0.000 2.453 177 I HA 0.154 4.324 4.170 -0.000 0.000 0.300 177 I C -0.109 176.057 176.117 0.082 0.000 1.159 177 I CA 0.535 61.882 61.300 0.078 0.000 1.379 177 I CB -0.078 38.003 38.000 0.135 0.000 1.460 177 I HN 0.055 nan 8.210 nan 0.000 0.601 178 I N 6.100 126.682 120.570 0.021 0.000 2.647 178 I HA 0.439 4.609 4.170 -0.000 0.000 0.295 178 I C -0.466 175.612 176.117 -0.065 0.000 1.078 178 I CA -0.628 60.648 61.300 -0.040 0.000 1.048 178 I CB 2.519 40.477 38.000 -0.070 0.000 1.239 178 I HN 0.452 nan 8.210 nan 0.000 0.421 179 M N 5.932 125.467 119.600 -0.109 0.000 2.134 179 M HA 0.465 4.944 4.480 -0.000 0.000 0.310 179 M C -1.719 174.513 176.300 -0.113 0.000 0.966 179 M CA -0.306 54.898 55.300 -0.161 0.000 0.922 179 M CB 1.431 33.860 32.600 -0.285 0.000 1.537 179 M HN 0.737 nan 8.290 nan 0.000 0.424 180 C N 4.110 123.374 119.300 -0.059 0.000 2.319 180 C HA 0.778 5.237 4.460 -0.000 0.000 0.323 180 C C 1.143 176.309 174.990 0.294 0.000 1.277 180 C CA -0.161 58.910 59.018 0.090 0.000 1.517 180 C CB 0.555 28.311 27.740 0.027 0.000 2.206 180 C HN 1.003 nan 8.230 nan 0.000 0.486 181 A N 5.051 128.136 122.820 0.441 0.000 2.238 181 A HA 0.161 4.481 4.320 -0.000 0.000 0.210 181 A C 0.793 178.660 177.584 0.472 0.000 1.179 181 A CA -0.124 52.245 52.037 0.552 0.000 0.827 181 A CB -0.048 19.427 19.000 0.792 0.000 0.856 181 A HN 0.906 nan 8.150 nan 0.000 0.488 182 W N 2.183 123.662 121.300 0.299 0.000 2.422 182 W HA 0.318 4.978 4.660 -0.001 0.000 0.349 182 W C -0.888 175.790 176.519 0.264 0.000 1.062 182 W CA -0.582 56.906 57.345 0.239 0.000 1.497 182 W CB 0.237 29.817 29.460 0.199 0.000 1.407 182 W HN 0.210 nan 8.180 nan 0.000 0.393 183 N N 7.341 125.986 118.700 -0.091 0.000 2.558 183 N HA 0.231 4.971 4.740 -0.000 0.000 0.242 183 N C -1.848 173.505 175.510 -0.261 0.000 0.979 183 N CA -2.130 50.883 53.050 -0.061 0.000 0.931 183 N CB 1.650 40.003 38.487 -0.223 0.000 1.122 183 N HN 0.068 nan 8.380 nan 0.000 0.508 184 P HA -0.186 nan 4.420 nan 0.000 0.217 184 P C 1.270 178.517 177.300 -0.088 0.000 1.148 184 P CA 1.142 64.182 63.100 -0.100 0.000 0.834 184 P CB 0.335 32.092 31.700 0.095 0.000 0.783 185 R N 0.060 120.516 120.500 -0.073 0.000 2.066 185 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 185 R C 1.094 177.343 176.300 -0.085 0.000 1.131 185 R CA 1.923 57.986 56.100 -0.060 0.000 0.955 185 R CB -0.603 29.664 30.300 -0.055 0.000 0.851 185 R HN 0.080 nan 8.270 nan 0.000 0.432 186 D N 0.658 120.973 120.400 -0.142 0.000 2.333 186 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 186 D C 1.752 177.951 176.300 -0.168 0.000 0.984 186 D CA 0.180 54.090 54.000 -0.150 0.000 0.873 186 D CB -0.078 40.609 40.800 -0.189 0.000 0.935 186 D HN 0.122 nan 8.370 nan 0.000 0.521 187 L N 1.036 122.125 121.223 -0.223 0.000 2.211 187 L HA -0.163 4.177 4.340 -0.000 0.000 0.216 187 L C -0.789 176.019 176.870 -0.105 0.000 1.092 187 L CA 1.917 56.605 54.840 -0.254 0.000 0.767 187 L CB -1.177 40.659 42.059 -0.371 0.000 0.894 187 L HN 0.072 nan 8.230 nan 0.000 0.437 188 P HA -0.050 nan 4.420 nan 0.000 0.219 188 P C 1.476 178.904 177.300 0.214 0.000 1.154 188 P CA 0.953 64.096 63.100 0.072 0.000 0.826 188 P CB 0.076 31.812 31.700 0.061 0.000 0.795 189 L N -2.411 118.876 121.223 0.105 0.000 2.645 189 L HA 0.151 4.491 4.340 -0.000 0.000 0.235 189 L C 1.024 177.742 176.870 -0.253 0.000 1.150 189 L CA 0.121 54.975 54.840 0.023 0.000 0.911 189 L CB -0.920 41.100 42.059 -0.065 0.000 1.077 189 L HN 0.049 nan 8.230 nan 0.000 0.438 190 M N -1.087 118.453 119.600 -0.100 0.000 2.573 190 M HA 0.413 4.892 4.480 -0.000 0.000 0.309 190 M C 1.279 177.585 176.300 0.009 0.000 1.202 190 M CA -0.238 54.980 55.300 -0.137 0.000 0.975 190 M CB 1.819 34.345 32.600 -0.123 0.000 1.600 190 M HN 0.029 nan 8.290 nan 0.000 0.479 191 A N 1.867 124.692 122.820 0.009 0.000 1.823 191 A HA 0.173 4.493 4.320 -0.000 0.000 0.214 191 A C 0.643 178.309 177.584 0.137 0.000 1.225 191 A CA 0.888 52.988 52.037 0.105 0.000 0.604 191 A CB -0.361 18.618 19.000 -0.035 0.000 0.878 191 A HN 0.769 nan 8.150 nan 0.000 0.450 192 L N -1.975 119.277 121.223 0.049 0.000 2.346 192 L HA 0.661 5.001 4.340 -0.000 0.000 0.274 192 L C -2.865 174.021 176.870 0.027 0.000 1.007 192 L CA -2.347 52.521 54.840 0.047 0.000 0.818 192 L CB 1.844 43.884 42.059 -0.032 0.000 1.284 192 L HN 0.060 nan 8.230 nan 0.000 0.424 193 P HA 0.257 nan 4.420 nan 0.000 0.275 193 P C -2.598 174.762 177.300 0.100 0.000 1.228 193 P CA -1.297 61.802 63.100 -0.001 0.000 0.786 193 P CB 0.217 31.928 31.700 0.018 0.000 0.927 194 P HA -0.049 nan 4.420 nan 0.000 0.261 194 P C 0.380 177.961 177.300 0.468 0.000 1.173 194 P CA 0.161 63.398 63.100 0.228 0.000 0.760 194 P CB 0.352 32.239 31.700 0.312 0.000 0.783 195 C N 1.767 121.307 119.300 0.400 0.000 2.634 195 C HA 0.045 4.505 4.460 -0.000 0.000 0.268 195 C C 1.266 176.479 174.990 0.373 0.000 1.322 195 C CA 0.225 59.425 59.018 0.304 0.000 1.737 195 C CB -1.331 26.517 27.740 0.179 0.000 1.976 195 C HN 0.587 nan 8.230 nan 0.000 0.547 196 H N 0.561 119.968 119.070 0.562 0.000 2.553 196 H HA 0.413 4.968 4.556 -0.000 0.000 0.222 196 H C 1.272 176.872 175.328 0.454 0.000 1.779 196 H CA 0.184 56.465 56.048 0.389 0.000 1.241 196 H CB -0.523 29.407 29.762 0.281 0.000 1.647 196 H HN 0.368 nan 8.280 nan 0.000 0.523 197 A N 1.950 125.086 122.820 0.527 0.000 1.877 197 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 197 A C 0.996 178.814 177.584 0.388 0.000 1.301 197 A CA 2.160 54.492 52.037 0.493 0.000 0.699 197 A CB -0.393 18.792 19.000 0.309 0.000 0.844 197 A HN 0.497 nan 8.150 nan 0.000 0.464 198 L N -4.750 116.622 121.223 0.248 0.000 2.322 198 L HA 0.760 5.099 4.340 -0.000 0.000 0.252 198 L C -0.446 176.422 176.870 -0.004 0.000 1.055 198 L CA -0.994 53.913 54.840 0.112 0.000 0.849 198 L CB 1.376 43.458 42.059 0.038 0.000 1.446 198 L HN 0.886 nan 8.230 nan 0.000 0.416 199 C N -0.302 118.926 119.300 -0.121 0.000 3.086 199 C HA 0.902 5.362 4.460 -0.000 0.000 0.311 199 C C -0.790 173.988 174.990 -0.353 0.000 1.260 199 C CA -0.380 58.475 59.018 -0.271 0.000 1.426 199 C CB 1.240 28.772 27.740 -0.347 0.000 1.826 199 C HN 1.236 nan 8.230 nan 0.000 0.474 200 Q N 1.035 120.588 119.800 -0.410 0.000 2.347 200 Q HA 0.747 5.087 4.340 -0.000 0.000 0.271 200 Q C -1.984 173.773 176.000 -0.405 0.000 1.064 200 Q CA -0.356 55.251 55.803 -0.326 0.000 0.800 200 Q CB 1.590 30.246 28.738 -0.137 0.000 1.304 200 Q HN 0.704 nan 8.270 nan 0.000 0.438 201 F N 2.337 122.310 119.950 0.038 0.000 2.425 201 F HA 0.520 5.047 4.527 -0.000 0.000 0.331 201 F C -0.694 175.184 175.800 0.129 0.000 1.085 201 F CA -0.536 57.506 58.000 0.070 0.000 1.028 201 F CB 1.314 40.328 39.000 0.024 0.000 1.177 201 F HN 0.532 nan 8.300 nan 0.000 0.487 202 Y N 1.556 121.967 120.300 0.185 0.000 2.492 202 Y HA 0.738 5.287 4.550 -0.000 0.000 0.346 202 Y C -1.746 174.197 175.900 0.072 0.000 0.997 202 Y CA -1.034 57.118 58.100 0.086 0.000 1.025 202 Y CB 1.687 40.172 38.460 0.040 0.000 1.263 202 Y HN 0.352 nan 8.280 nan 0.000 0.454 203 V N 5.977 125.665 119.914 -0.377 0.000 2.789 203 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 203 V C -1.195 174.650 176.094 -0.415 0.000 1.073 203 V CA -0.937 61.215 62.300 -0.247 0.000 0.921 203 V CB 1.536 33.272 31.823 -0.146 0.000 1.009 203 V HN 0.654 nan 8.190 nan 0.000 0.426 204 V N 3.776 123.588 119.914 -0.170 0.000 2.971 204 V HA 0.432 4.551 4.120 -0.000 0.000 0.281 204 V C -0.417 175.668 176.094 -0.014 0.000 1.470 204 V CA -0.550 61.684 62.300 -0.110 0.000 0.966 204 V CB 2.155 33.941 31.823 -0.063 0.000 1.156 204 V HN 1.004 nan 8.190 nan 0.000 0.441 205 N N 3.926 122.615 118.700 -0.019 0.000 2.740 205 N HA -0.179 4.560 4.740 -0.000 0.000 0.248 205 N C 0.622 176.127 175.510 -0.009 0.000 1.062 205 N CA 1.560 54.607 53.050 -0.005 0.000 0.704 205 N CB -0.881 37.615 38.487 0.015 0.000 0.968 205 N HN 1.952 nan 8.380 nan 0.000 0.547 206 S N -2.559 113.127 115.700 -0.024 0.000 3.533 206 S HA -0.282 4.187 4.470 -0.000 0.000 0.347 206 S C -0.171 174.418 174.600 -0.019 0.000 1.101 206 S CA 1.663 59.847 58.200 -0.026 0.000 1.009 206 S CB -1.416 61.770 63.200 -0.023 0.000 0.916 206 S HN 0.585 nan 8.310 nan 0.000 0.496 207 E N -0.233 119.964 120.200 -0.006 0.000 2.222 207 E HA 0.651 5.001 4.350 -0.000 0.000 0.267 207 E C -0.762 175.858 176.600 0.034 0.000 0.884 207 E CA -1.034 55.373 56.400 0.012 0.000 0.764 207 E CB 1.677 31.401 29.700 0.039 0.000 1.169 207 E HN 0.315 nan 8.360 nan 0.000 0.413 208 L N 2.068 123.310 121.223 0.031 0.000 2.265 208 L HA 0.363 4.702 4.340 -0.000 0.000 0.289 208 L C -0.898 176.057 176.870 0.142 0.000 1.033 208 L CA 0.097 54.981 54.840 0.075 0.000 0.814 208 L CB 1.326 43.397 42.059 0.021 0.000 1.203 208 L HN 0.346 nan 8.230 nan 0.000 0.423 209 S N 3.359 119.203 115.700 0.239 0.000 2.607 209 S HA 0.709 5.179 4.470 -0.000 0.000 0.303 209 S C -1.315 173.463 174.600 0.296 0.000 1.086 209 S CA -0.620 57.721 58.200 0.235 0.000 0.995 209 S CB 1.695 65.011 63.200 0.194 0.000 1.084 209 S HN 0.805 nan 8.310 nan 0.000 0.507 210 C N 2.308 121.749 119.300 0.234 0.000 2.608 210 C HA 0.687 5.147 4.460 -0.000 0.000 0.325 210 C C -1.108 173.884 174.990 0.003 0.000 1.147 210 C CA -0.361 58.741 59.018 0.140 0.000 1.359 210 C CB 0.815 28.726 27.740 0.286 0.000 1.912 210 C HN 0.993 nan 8.230 nan 0.000 0.466 211 Q N 3.970 123.667 119.800 -0.172 0.000 2.333 211 Q HA 0.731 5.070 4.340 -0.000 0.000 0.267 211 Q C -1.579 174.261 176.000 -0.267 0.000 1.012 211 Q CA -0.646 54.991 55.803 -0.277 0.000 0.824 211 Q CB 1.774 30.379 28.738 -0.221 0.000 1.290 211 Q HN 0.825 nan 8.270 nan 0.000 0.449 212 L N 4.381 125.416 121.223 -0.314 0.000 2.313 212 L HA 0.441 4.781 4.340 -0.000 0.000 0.283 212 L C -1.966 174.823 176.870 -0.134 0.000 1.013 212 L CA -0.542 54.143 54.840 -0.259 0.000 0.816 212 L CB 1.362 43.217 42.059 -0.341 0.000 1.236 212 L HN 0.729 nan 8.230 nan 0.000 0.419 213 Y N 4.225 124.431 120.300 -0.157 0.000 2.454 213 Y HA 0.417 4.967 4.550 -0.000 0.000 0.345 213 Y C -0.175 175.720 175.900 -0.009 0.000 0.970 213 Y CA -0.055 57.984 58.100 -0.101 0.000 1.204 213 Y CB 0.739 39.133 38.460 -0.110 0.000 1.122 213 Y HN 0.778 nan 8.280 nan 0.000 0.514 214 Q N 6.764 126.290 119.800 -0.456 0.000 2.398 214 Q HA 0.242 4.582 4.340 -0.000 0.000 0.251 214 Q C 1.075 176.865 176.000 -0.350 0.000 0.999 214 Q CA -0.617 55.090 55.803 -0.159 0.000 0.874 214 Q CB 0.727 29.542 28.738 0.129 0.000 1.215 214 Q HN 0.935 nan 8.270 nan 0.000 0.470 215 R N 1.714 122.140 120.500 -0.123 0.000 2.097 215 R HA -0.064 4.276 4.340 -0.000 0.000 0.236 215 R C 0.389 176.718 176.300 0.048 0.000 1.135 215 R CA 1.385 57.477 56.100 -0.013 0.000 0.934 215 R CB -0.251 30.130 30.300 0.134 0.000 0.846 215 R HN 0.386 nan 8.270 nan 0.000 0.431 216 S N -0.877 114.905 115.700 0.138 0.000 2.566 216 S HA 0.679 5.149 4.470 -0.000 0.000 0.298 216 S C -1.030 173.685 174.600 0.192 0.000 1.083 216 S CA -0.288 58.044 58.200 0.220 0.000 0.978 216 S CB 2.164 65.548 63.200 0.306 0.000 1.073 216 S HN 0.579 nan 8.310 nan 0.000 0.491 217 G N 1.963 110.832 108.800 0.116 0.000 2.684 217 G HA2 0.368 4.327 3.960 -0.000 0.000 0.289 217 G HA3 0.368 4.327 3.960 -0.000 0.000 0.289 217 G C -1.800 172.879 174.900 -0.369 0.000 1.416 217 G CA -0.631 44.464 45.100 -0.007 0.000 1.235 217 G HN 0.604 nan 8.290 nan 0.000 0.576 218 D N 3.610 123.909 120.400 -0.168 0.000 2.383 218 D HA 0.117 4.756 4.640 -0.000 0.000 0.245 218 D C 1.800 178.120 176.300 0.034 0.000 1.263 218 D CA -0.569 53.354 54.000 -0.128 0.000 0.936 218 D CB 0.664 41.519 40.800 0.093 0.000 1.053 218 D HN 0.124 nan 8.370 nan 0.000 0.507 219 M N 2.758 122.355 119.600 -0.006 0.000 2.144 219 M HA -0.072 4.408 4.480 -0.000 0.000 0.260 219 M C 1.833 178.292 176.300 0.266 0.000 1.067 219 M CA 1.346 56.713 55.300 0.112 0.000 1.095 219 M CB -1.051 31.549 32.600 -0.001 0.000 1.365 219 M HN 0.511 nan 8.290 nan 0.000 0.406 220 G N -1.861 107.102 108.800 0.272 0.000 3.088 220 G HA2 0.328 4.287 3.960 -0.000 0.000 0.217 220 G HA3 0.328 4.287 3.960 -0.000 0.000 0.217 220 G C 1.328 176.424 174.900 0.326 0.000 1.159 220 G CA -0.080 45.235 45.100 0.358 0.000 0.760 220 G HN 0.441 nan 8.290 nan 0.000 0.550 221 L N -1.604 119.784 121.223 0.275 0.000 3.679 221 L HA 0.304 4.643 4.340 -0.000 0.000 0.342 221 L C 1.919 178.897 176.870 0.180 0.000 1.170 221 L CA 0.523 55.484 54.840 0.202 0.000 1.221 221 L CB 0.774 42.940 42.059 0.179 0.000 1.654 221 L HN 0.182 nan 8.230 nan 0.000 0.628 222 G N -0.353 108.581 108.800 0.222 0.000 2.531 222 G HA2 0.076 4.035 3.960 -0.000 0.000 0.210 222 G HA3 0.076 4.035 3.960 -0.000 0.000 0.210 222 G C 1.196 176.305 174.900 0.349 0.000 1.547 222 G CA 0.699 45.959 45.100 0.266 0.000 0.740 222 G HN -0.153 nan 8.290 nan 0.000 0.611 223 V N 2.669 122.786 119.914 0.338 0.000 2.295 223 V HA -0.271 3.849 4.120 -0.000 0.000 0.261 223 V C 0.232 176.507 176.094 0.302 0.000 1.097 223 V CA 3.084 65.620 62.300 0.393 0.000 1.100 223 V CB -1.394 30.711 31.823 0.471 0.000 0.737 223 V HN 0.320 nan 8.190 nan 0.000 0.458 224 P HA -0.162 nan 4.420 nan 0.000 0.215 224 P C 1.693 179.066 177.300 0.121 0.000 1.157 224 P CA 1.511 64.657 63.100 0.077 0.000 0.863 224 P CB -0.160 31.562 31.700 0.036 0.000 0.787 225 F N 1.608 121.617 119.950 0.099 0.000 2.126 225 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 225 F C 1.462 177.306 175.800 0.072 0.000 1.096 225 F CA 1.980 60.045 58.000 0.108 0.000 1.255 225 F CB -0.799 38.303 39.000 0.169 0.000 0.997 225 F HN -0.059 nan 8.300 nan 0.000 0.479 226 N N 0.220 119.036 118.700 0.193 0.000 2.416 226 N HA -0.052 4.687 4.740 -0.000 0.000 0.177 226 N C 1.796 177.201 175.510 -0.175 0.000 1.036 226 N CA 1.259 54.350 53.050 0.068 0.000 0.901 226 N CB -0.687 37.993 38.487 0.322 0.000 0.976 226 N HN 0.346 nan 8.380 nan 0.000 0.444 227 I N 1.022 121.447 120.570 -0.241 0.000 2.099 227 I HA -0.319 3.850 4.170 -0.000 0.000 0.239 227 I C 2.460 178.204 176.117 -0.622 0.000 1.066 227 I CA 1.508 62.545 61.300 -0.438 0.000 1.324 227 I CB -0.428 37.331 38.000 -0.401 0.000 1.037 227 I HN 0.268 nan 8.210 nan 0.000 0.401 228 A N -0.428 122.135 122.820 -0.429 0.000 1.865 228 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 228 A C 2.470 179.846 177.584 -0.347 0.000 1.191 228 A CA 2.292 54.125 52.037 -0.341 0.000 0.623 228 A CB -1.074 17.903 19.000 -0.039 0.000 0.826 228 A HN 0.403 nan 8.150 nan 0.000 0.444 229 S N -1.942 113.490 115.700 -0.448 0.000 2.380 229 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 229 S C 1.819 176.149 174.600 -0.450 0.000 1.043 229 S CA 2.053 59.961 58.200 -0.487 0.000 1.038 229 S CB -0.476 62.444 63.200 -0.466 0.000 0.872 229 S HN 0.643 nan 8.310 nan 0.000 0.456 230 Y N 0.667 120.652 120.300 -0.525 0.000 2.448 230 Y HA 0.311 4.860 4.550 -0.001 0.000 0.289 230 Y C 2.402 177.954 175.900 -0.581 0.000 1.114 230 Y CA 0.460 58.244 58.100 -0.526 0.000 1.235 230 Y CB -0.426 37.656 38.460 -0.630 0.000 1.045 230 Y HN 0.336 nan 8.280 nan 0.000 0.554 231 A N 0.041 122.464 122.820 -0.662 0.000 1.877 231 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 231 A C 2.111 179.658 177.584 -0.061 0.000 1.186 231 A CA 1.693 53.436 52.037 -0.489 0.000 0.620 231 A CB -1.093 17.390 19.000 -0.861 0.000 0.822 231 A HN 0.427 nan 8.150 nan 0.000 0.443 232 L N -0.569 120.662 121.223 0.013 0.000 2.013 232 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 232 L C 2.255 179.121 176.870 -0.007 0.000 1.073 232 L CA 2.345 57.253 54.840 0.112 0.000 0.753 232 L CB -0.708 41.269 42.059 -0.137 0.000 0.890 232 L HN 0.347 nan 8.230 nan 0.000 0.432 233 L N -0.785 120.376 121.223 -0.102 0.000 2.043 233 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 233 L C 2.337 179.243 176.870 0.061 0.000 1.075 233 L CA 2.555 57.362 54.840 -0.055 0.000 0.752 233 L CB -1.162 40.839 42.059 -0.097 0.000 0.891 233 L HN 0.418 nan 8.230 nan 0.000 0.432 234 T N -1.476 113.165 114.554 0.145 0.000 2.643 234 T HA -0.247 4.103 4.350 -0.000 0.000 0.264 234 T C 1.719 176.494 174.700 0.125 0.000 1.045 234 T CA 1.997 64.207 62.100 0.184 0.000 1.155 234 T CB -0.650 68.349 68.868 0.219 0.000 0.863 234 T HN 0.366 nan 8.240 nan 0.000 0.420 235 Y N 1.154 121.489 120.300 0.059 0.000 2.181 235 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 235 Y C 2.547 178.494 175.900 0.078 0.000 1.179 235 Y CA 1.411 59.566 58.100 0.091 0.000 1.179 235 Y CB -0.468 38.077 38.460 0.141 0.000 0.973 235 Y HN 0.208 nan 8.280 nan 0.000 0.519 236 M N -0.906 118.769 119.600 0.126 0.000 2.064 236 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 236 M C 2.103 178.496 176.300 0.154 0.000 1.073 236 M CA 1.726 57.003 55.300 -0.038 0.000 1.124 236 M CB -0.507 31.898 32.600 -0.324 0.000 1.326 236 M HN 0.190 nan 8.290 nan 0.000 0.410 237 I N 0.363 120.961 120.570 0.047 0.000 2.264 237 I HA -0.270 3.899 4.170 -0.000 0.000 0.248 237 I C 2.719 178.839 176.117 0.006 0.000 1.111 237 I CA 1.145 62.434 61.300 -0.018 0.000 1.382 237 I CB -0.660 37.190 38.000 -0.251 0.000 1.060 237 I HN 0.284 nan 8.210 nan 0.000 0.418 238 A N 0.356 123.190 122.820 0.022 0.000 1.877 238 A HA -0.313 4.006 4.320 -0.000 0.000 0.216 238 A C 2.203 179.831 177.584 0.075 0.000 1.186 238 A CA 2.135 54.178 52.037 0.009 0.000 0.620 238 A CB -1.076 17.900 19.000 -0.040 0.000 0.822 238 A HN 0.527 nan 8.150 nan 0.000 0.443 239 H N 0.146 119.270 119.070 0.091 0.000 2.422 239 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 239 H C 1.622 177.023 175.328 0.122 0.000 1.098 239 H CA 1.863 57.999 56.048 0.147 0.000 1.315 239 H CB -0.161 29.782 29.762 0.302 0.000 1.382 239 H HN 0.558 nan 8.280 nan 0.000 0.523 240 I N -0.864 119.805 120.570 0.164 0.000 3.860 240 I HA 0.081 4.251 4.170 -0.000 0.000 0.319 240 I C 0.971 177.077 176.117 -0.018 0.000 1.279 240 I CA 1.063 62.397 61.300 0.057 0.000 1.220 240 I CB 0.190 38.281 38.000 0.152 0.000 1.027 240 I HN 0.309 nan 8.210 nan 0.000 0.428 241 T N -3.396 111.142 114.554 -0.028 0.000 3.010 241 T HA 0.396 4.746 4.350 -0.000 0.000 0.257 241 T C 1.536 176.200 174.700 -0.061 0.000 1.020 241 T CA 0.373 62.442 62.100 -0.052 0.000 0.938 241 T CB 0.473 69.302 68.868 -0.066 0.000 1.049 241 T HN 0.539 nan 8.240 nan 0.000 0.522 242 G N 1.511 110.269 108.800 -0.070 0.000 2.155 242 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 242 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 242 G C -0.077 174.791 174.900 -0.053 0.000 0.983 242 G CA 0.410 45.466 45.100 -0.074 0.000 0.676 242 G HN 0.623 nan 8.290 nan 0.000 0.528 243 L N -0.207 120.987 121.223 -0.047 0.000 2.416 243 L HA 0.624 4.963 4.340 -0.000 0.000 0.262 243 L C 0.346 177.189 176.870 -0.045 0.000 1.093 243 L CA -1.082 53.732 54.840 -0.043 0.000 0.801 243 L CB 0.864 42.897 42.059 -0.044 0.000 1.191 243 L HN -0.137 nan 8.230 nan 0.000 0.459 244 K N 1.312 121.685 120.400 -0.046 0.000 2.159 244 K HA 0.424 4.744 4.320 -0.000 0.000 0.266 244 K C -2.492 174.052 176.600 -0.094 0.000 0.975 244 K CA -2.343 53.903 56.287 -0.067 0.000 0.865 244 K CB 1.030 33.506 32.500 -0.041 0.000 1.087 244 K HN 0.124 nan 8.250 nan 0.000 0.446 245 P HA -0.070 nan 4.420 nan 0.000 0.261 245 P C 0.291 177.536 177.300 -0.091 0.000 1.173 245 P CA 0.505 63.465 63.100 -0.233 0.000 0.760 245 P CB 0.637 31.961 31.700 -0.626 0.000 0.783 246 G N 2.853 111.646 108.800 -0.012 0.000 3.198 246 G HA2 0.268 4.228 3.960 -0.000 0.000 0.203 246 G HA3 0.268 4.228 3.960 -0.000 0.000 0.203 246 G C -0.772 174.159 174.900 0.051 0.000 1.950 246 G CA -0.186 44.934 45.100 0.034 0.000 0.798 246 G HN 0.516 nan 8.290 nan 0.000 0.720 247 D N -1.005 119.440 120.400 0.075 0.000 2.527 247 D HA 0.503 5.143 4.640 -0.000 0.000 0.233 247 D C -1.520 174.875 176.300 0.160 0.000 1.063 247 D CA -0.781 53.275 54.000 0.093 0.000 0.880 247 D CB 2.230 43.051 40.800 0.035 0.000 1.457 247 D HN 0.164 nan 8.370 nan 0.000 0.475 248 F N 1.628 121.609 119.950 0.052 0.000 2.404 248 F HA 0.455 4.981 4.527 -0.001 0.000 0.354 248 F C -1.228 174.636 175.800 0.107 0.000 1.122 248 F CA -1.310 56.725 58.000 0.059 0.000 1.080 248 F CB 0.705 39.721 39.000 0.028 0.000 1.131 248 F HN 0.182 nan 8.300 nan 0.000 0.471 249 I N 6.461 126.664 120.570 -0.612 0.000 2.312 249 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 249 I C -0.154 175.467 176.117 -0.827 0.000 1.008 249 I CA -0.453 60.532 61.300 -0.526 0.000 1.226 249 I CB 0.553 38.353 38.000 -0.333 0.000 1.371 249 I HN 0.661 nan 8.210 nan 0.000 0.468 250 H N 5.481 124.162 119.070 -0.649 0.000 2.623 250 H HA 0.394 4.949 4.556 -0.000 0.000 0.299 250 H C -0.788 174.382 175.328 -0.263 0.000 1.052 250 H CA -0.265 55.497 56.048 -0.478 0.000 1.231 250 H CB 0.812 30.543 29.762 -0.052 0.000 1.389 250 H HN 0.555 nan 8.280 nan 0.000 0.469 251 T N 6.577 120.930 114.554 -0.335 0.000 2.795 251 T HA 0.313 4.663 4.350 -0.000 0.000 0.282 251 T C 0.113 174.454 174.700 -0.598 0.000 0.980 251 T CA -0.541 61.326 62.100 -0.388 0.000 1.012 251 T CB 1.017 69.751 68.868 -0.225 0.000 0.936 251 T HN 0.440 nan 8.240 nan 0.000 0.457 252 L N 1.682 122.558 121.223 -0.577 0.000 2.322 252 L HA 0.700 5.039 4.340 -0.000 0.000 0.269 252 L C 1.212 177.728 176.870 -0.590 0.000 1.012 252 L CA -0.571 53.924 54.840 -0.574 0.000 0.815 252 L CB 1.772 43.572 42.059 -0.433 0.000 1.295 252 L HN 0.820 nan 8.230 nan 0.000 0.438 253 G N -0.635 107.853 108.800 -0.519 0.000 2.543 253 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.221 253 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.221 253 G C -0.246 174.477 174.900 -0.295 0.000 1.902 253 G CA 0.005 44.779 45.100 -0.543 0.000 0.838 253 G HN 0.550 nan 8.290 nan 0.000 0.650 254 D N 1.950 122.428 120.400 0.130 0.000 2.422 254 D HA 0.467 5.106 4.640 -0.000 0.000 0.227 254 D C -0.152 176.276 176.300 0.214 0.000 1.190 254 D CA -0.228 53.943 54.000 0.285 0.000 0.905 254 D CB 0.693 41.677 40.800 0.307 0.000 1.034 254 D HN 0.238 nan 8.370 nan 0.000 0.507 255 A N 5.623 128.504 122.820 0.102 0.000 2.252 255 A HA 0.434 4.753 4.320 -0.000 0.000 0.309 255 A C -0.109 177.529 177.584 0.090 0.000 1.285 255 A CA -0.555 51.495 52.037 0.022 0.000 0.900 255 A CB 0.357 19.325 19.000 -0.052 0.000 1.157 255 A HN 0.732 nan 8.150 nan 0.000 0.536 256 H N 0.611 119.695 119.070 0.023 0.000 2.907 256 H HA 0.754 5.309 4.556 -0.000 0.000 0.361 256 H C -1.629 173.705 175.328 0.011 0.000 1.194 256 H CA -1.405 54.635 56.048 -0.014 0.000 1.152 256 H CB 1.442 31.154 29.762 -0.083 0.000 1.867 256 H HN 0.406 nan 8.280 nan 0.000 0.561 257 I N 1.835 122.462 120.570 0.094 0.000 2.478 257 I HA 0.137 4.306 4.170 -0.000 0.000 0.287 257 I C -0.906 175.234 176.117 0.038 0.000 1.042 257 I CA -0.841 60.508 61.300 0.081 0.000 1.067 257 I CB 1.496 39.535 38.000 0.066 0.000 1.233 257 I HN 0.402 nan 8.210 nan 0.000 0.431 258 Y N 5.126 125.381 120.300 -0.075 0.000 2.511 258 Y HA -0.008 4.542 4.550 -0.001 0.000 0.332 258 Y C 1.120 177.020 175.900 -0.001 0.000 1.177 258 Y CA 0.064 58.097 58.100 -0.111 0.000 1.422 258 Y CB 0.613 38.833 38.460 -0.401 0.000 1.271 258 Y HN 0.492 nan 8.280 nan 0.000 0.550 259 L N 2.898 124.166 121.223 0.075 0.000 2.010 259 L HA -0.378 3.961 4.340 -0.000 0.000 0.219 259 L C 2.002 178.960 176.870 0.146 0.000 1.077 259 L CA 1.927 56.818 54.840 0.085 0.000 0.773 259 L CB -0.892 41.196 42.059 0.049 0.000 0.892 259 L HN 0.790 nan 8.230 nan 0.000 0.436 260 N N -1.249 117.579 118.700 0.212 0.000 2.025 260 N HA -0.251 4.489 4.740 -0.000 0.000 0.194 260 N C 1.736 177.396 175.510 0.249 0.000 1.044 260 N CA 1.860 55.037 53.050 0.213 0.000 0.851 260 N CB -1.160 37.464 38.487 0.229 0.000 1.036 260 N HN 0.395 nan 8.380 nan 0.000 0.422 261 H N 0.950 120.092 119.070 0.119 0.000 2.538 261 H HA -0.011 4.545 4.556 -0.001 0.000 0.295 261 H C 1.958 177.336 175.328 0.083 0.000 1.095 261 H CA 0.711 56.824 56.048 0.107 0.000 1.216 261 H CB -0.694 29.160 29.762 0.152 0.000 1.355 261 H HN 0.362 nan 8.280 nan 0.000 0.567 262 I N -0.047 120.636 120.570 0.189 0.000 2.286 262 I HA -0.219 3.950 4.170 -0.000 0.000 0.248 262 I C 2.208 178.370 176.117 0.074 0.000 1.115 262 I CA 1.153 62.520 61.300 0.111 0.000 1.392 262 I CB -0.082 37.964 38.000 0.078 0.000 1.065 262 I HN 0.224 nan 8.210 nan 0.000 0.418 263 E N 0.711 120.950 120.200 0.064 0.000 2.033 263 E HA -0.103 4.246 4.350 -0.000 0.000 0.189 263 E C -0.135 176.483 176.600 0.030 0.000 0.979 263 E CA 1.213 57.636 56.400 0.039 0.000 0.802 263 E CB -1.591 28.127 29.700 0.031 0.000 0.763 263 E HN 0.358 nan 8.360 nan 0.000 0.449 264 P HA -0.101 nan 4.420 nan 0.000 0.216 264 P C 1.531 178.847 177.300 0.028 0.000 1.150 264 P CA 0.959 64.065 63.100 0.010 0.000 0.837 264 P CB -0.058 31.628 31.700 -0.023 0.000 0.786 265 L N -1.395 119.860 121.223 0.053 0.000 2.275 265 L HA -0.140 4.199 4.340 -0.000 0.000 0.215 265 L C 2.153 179.048 176.870 0.042 0.000 1.119 265 L CA 1.307 56.187 54.840 0.067 0.000 0.790 265 L CB -0.465 41.649 42.059 0.092 0.000 0.919 265 L HN -0.086 nan 8.230 nan 0.000 0.443 266 K N 0.357 120.776 120.400 0.030 0.000 2.155 266 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 266 K C 1.914 178.517 176.600 0.005 0.000 1.052 266 K CA 1.018 57.316 56.287 0.017 0.000 0.948 266 K CB -0.013 32.497 32.500 0.015 0.000 0.728 266 K HN 0.401 nan 8.250 nan 0.000 0.448 267 I N -1.997 118.575 120.570 0.003 0.000 2.703 267 I HA -0.078 4.092 4.170 -0.000 0.000 0.259 267 I C 2.199 178.299 176.117 -0.029 0.000 1.151 267 I CA 0.922 62.214 61.300 -0.013 0.000 1.470 267 I CB -0.271 37.723 38.000 -0.010 0.000 1.112 267 I HN 0.072 nan 8.210 nan 0.000 0.437 268 Q N 0.981 120.776 119.800 -0.008 0.000 2.230 268 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 268 Q C 2.139 178.134 176.000 -0.008 0.000 0.963 268 Q CA 0.785 56.582 55.803 -0.009 0.000 0.866 268 Q CB 0.163 28.932 28.738 0.051 0.000 0.931 268 Q HN 0.518 nan 8.270 nan 0.000 0.452 269 L N 0.735 121.963 121.223 0.008 0.000 2.465 269 L HA -0.070 4.269 4.340 -0.000 0.000 0.224 269 L C 1.586 178.446 176.870 -0.017 0.000 1.145 269 L CA 1.237 56.085 54.840 0.012 0.000 0.834 269 L CB -0.226 41.843 42.059 0.016 0.000 0.944 269 L HN 0.348 nan 8.230 nan 0.000 0.451 270 Q N -0.374 119.399 119.800 -0.046 0.000 2.349 270 Q HA 0.096 4.435 4.340 -0.000 0.000 0.209 270 Q C 0.523 176.457 176.000 -0.111 0.000 0.920 270 Q CA 0.138 55.907 55.803 -0.057 0.000 0.901 270 Q CB 0.105 28.817 28.738 -0.045 0.000 1.021 270 Q HN 0.328 nan 8.270 nan 0.000 0.519 271 R N 2.098 122.469 120.500 -0.214 0.000 2.501 271 R HA -0.045 4.295 4.340 -0.000 0.000 0.319 271 R C 0.239 176.373 176.300 -0.277 0.000 0.913 271 R CA 0.231 56.033 56.100 -0.497 0.000 1.104 271 R CB 0.006 29.798 30.300 -0.847 0.000 0.901 271 R HN 0.143 nan 8.270 nan 0.000 0.407 272 E N 5.793 125.941 120.200 -0.088 0.000 2.316 272 E HA 0.090 4.439 4.350 -0.000 0.000 0.275 272 E C -1.892 174.755 176.600 0.078 0.000 1.029 272 E CA -2.027 54.381 56.400 0.014 0.000 0.871 272 E CB 0.704 30.430 29.700 0.043 0.000 1.022 272 E HN 0.293 nan 8.360 nan 0.000 0.418 273 P HA -0.030 nan 4.420 nan 0.000 0.264 273 P C -1.005 176.163 177.300 -0.220 0.000 1.193 273 P CA 0.496 63.441 63.100 -0.258 0.000 0.763 273 P CB 0.538 31.828 31.700 -0.683 0.000 0.810 274 R N 4.050 124.486 120.500 -0.108 0.000 2.540 274 R HA 0.441 4.780 4.340 -0.000 0.000 0.287 274 R C -2.164 174.179 176.300 0.073 0.000 0.980 274 R CA -2.266 53.815 56.100 -0.031 0.000 0.966 274 R CB -0.021 30.237 30.300 -0.070 0.000 1.106 274 R HN 0.338 nan 8.270 nan 0.000 0.480 275 P HA -0.174 nan 4.420 nan 0.000 0.261 275 P C -0.641 176.766 177.300 0.178 0.000 1.158 275 P CA 0.661 63.858 63.100 0.162 0.000 0.758 275 P CB 0.212 31.979 31.700 0.112 0.000 0.763 276 F N 5.466 125.521 119.950 0.174 0.000 2.602 276 F HA 0.044 4.571 4.527 -0.001 0.000 0.367 276 F C -0.782 175.082 175.800 0.107 0.000 1.126 276 F CA -1.208 56.880 58.000 0.147 0.000 1.321 276 F CB -0.686 38.359 39.000 0.076 0.000 1.094 276 F HN 0.371 nan 8.300 nan 0.000 0.594 277 P HA 0.129 nan 4.420 nan 0.000 0.327 277 P C -1.330 176.010 177.300 0.067 0.000 1.342 277 P CA -0.111 63.066 63.100 0.129 0.000 0.761 277 P CB 0.781 32.467 31.700 -0.024 0.000 1.675 278 K N -1.291 119.064 120.400 -0.074 0.000 2.550 278 K HA 0.425 4.745 4.320 -0.000 0.000 0.252 278 K C -1.302 175.137 176.600 -0.269 0.000 0.943 278 K CA -0.775 55.465 56.287 -0.079 0.000 0.806 278 K CB 1.580 34.076 32.500 -0.008 0.000 1.289 278 K HN 0.162 nan 8.250 nan 0.000 0.435 279 L N 2.875 123.875 121.223 -0.371 0.000 2.275 279 L HA 0.446 4.785 4.340 -0.000 0.000 0.288 279 L C -0.918 175.837 176.870 -0.191 0.000 1.046 279 L CA 0.083 54.611 54.840 -0.520 0.000 0.805 279 L CB 0.781 42.286 42.059 -0.923 0.000 1.193 279 L HN 0.511 nan 8.230 nan 0.000 0.426 280 R N 5.218 125.640 120.500 -0.129 0.000 2.393 280 R HA 0.494 4.833 4.340 -0.000 0.000 0.315 280 R C -0.983 175.294 176.300 -0.039 0.000 0.952 280 R CA -0.748 55.333 56.100 -0.033 0.000 0.842 280 R CB 1.235 31.510 30.300 -0.042 0.000 1.163 280 R HN 0.556 nan 8.270 nan 0.000 0.450 281 I N 6.062 126.618 120.570 -0.023 0.000 2.224 281 I HA 0.016 4.186 4.170 -0.000 0.000 0.293 281 I C 1.286 177.315 176.117 -0.146 0.000 1.155 281 I CA -0.088 61.103 61.300 -0.181 0.000 1.297 281 I CB -0.004 37.850 38.000 -0.243 0.000 1.487 281 I HN 0.584 nan 8.210 nan 0.000 0.564 282 L N 2.636 123.772 121.223 -0.144 0.000 1.971 282 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 282 L C 1.735 178.556 176.870 -0.081 0.000 1.072 282 L CA 1.417 56.203 54.840 -0.089 0.000 0.758 282 L CB -0.884 41.123 42.059 -0.086 0.000 0.889 282 L HN 0.521 nan 8.230 nan 0.000 0.433 283 R N 1.088 121.509 120.500 -0.131 0.000 2.738 283 R HA 0.190 4.529 4.340 -0.000 0.000 0.275 283 R C -0.228 176.035 176.300 -0.061 0.000 1.121 283 R CA -0.468 55.572 56.100 -0.099 0.000 1.207 283 R CB 0.364 30.585 30.300 -0.132 0.000 1.141 283 R HN 0.208 nan 8.270 nan 0.000 0.571 284 K N 2.314 122.714 120.400 0.001 0.000 2.579 284 K HA 0.273 4.592 4.320 -0.000 0.000 0.250 284 K C -1.663 174.975 176.600 0.063 0.000 0.952 284 K CA -0.560 55.823 56.287 0.160 0.000 0.857 284 K CB 1.568 34.133 32.500 0.108 0.000 1.123 284 K HN 0.425 nan 8.250 nan 0.000 0.433 285 V N 2.514 122.482 119.914 0.091 0.000 3.019 285 V HA 0.406 4.526 4.120 -0.000 0.000 0.317 285 V C 0.832 176.852 176.094 -0.123 0.000 1.094 285 V CA -0.779 61.425 62.300 -0.160 0.000 1.000 285 V CB 1.872 33.379 31.823 -0.528 0.000 1.060 285 V HN 0.693 nan 8.190 nan 0.000 0.443 286 E N 0.771 120.889 120.200 -0.138 0.000 2.115 286 E HA 0.221 4.571 4.350 -0.000 0.000 0.213 286 E C 0.297 176.853 176.600 -0.074 0.000 0.936 286 E CA 0.091 56.437 56.400 -0.090 0.000 0.947 286 E CB -0.115 29.544 29.700 -0.068 0.000 1.169 286 E HN 0.541 nan 8.360 nan 0.000 0.497 287 K N 0.881 121.243 120.400 -0.064 0.000 2.286 287 K HA 0.088 4.408 4.320 -0.000 0.000 0.256 287 K C 1.384 177.980 176.600 -0.008 0.000 0.999 287 K CA 0.051 56.325 56.287 -0.021 0.000 0.908 287 K CB 0.730 33.225 32.500 -0.009 0.000 0.981 287 K HN 0.099 nan 8.250 nan 0.000 0.500 288 I N 0.846 121.474 120.570 0.098 0.000 3.030 288 I HA -0.134 4.036 4.170 -0.000 0.000 0.270 288 I C 0.462 176.723 176.117 0.240 0.000 1.211 288 I CA 0.838 62.292 61.300 0.258 0.000 1.479 288 I CB 0.252 38.401 38.000 0.248 0.000 1.105 288 I HN 0.554 nan 8.210 nan 0.000 0.447 289 D N 1.256 121.733 120.400 0.128 0.000 2.338 289 D HA -0.056 4.584 4.640 -0.000 0.000 0.239 289 D C 0.271 176.622 176.300 0.086 0.000 1.095 289 D CA 0.530 54.599 54.000 0.114 0.000 0.888 289 D CB 0.133 40.981 40.800 0.081 0.000 0.899 289 D HN 0.456 nan 8.370 nan 0.000 0.525 290 D N -0.714 119.714 120.400 0.047 0.000 2.469 290 D HA 0.051 4.691 4.640 -0.000 0.000 0.213 290 D C 0.406 176.685 176.300 -0.036 0.000 1.135 290 D CA -0.262 53.721 54.000 -0.028 0.000 0.834 290 D CB 0.184 40.914 40.800 -0.118 0.000 1.009 290 D HN 0.040 nan 8.370 nan 0.000 0.507 291 F N 1.723 121.722 119.950 0.082 0.000 2.490 291 F HA 0.279 4.805 4.527 -0.000 0.000 0.336 291 F C 1.014 176.886 175.800 0.121 0.000 1.178 291 F CA 0.247 58.313 58.000 0.110 0.000 1.301 291 F CB 0.662 39.812 39.000 0.250 0.000 1.175 291 F HN -0.477 nan 8.300 nan 0.000 0.593 292 K N 0.562 121.180 120.400 0.363 0.000 2.527 292 K HA 0.522 4.841 4.320 -0.000 0.000 0.260 292 K C 0.278 177.062 176.600 0.307 0.000 0.937 292 K CA -0.576 55.857 56.287 0.243 0.000 0.826 292 K CB 1.929 34.497 32.500 0.113 0.000 1.359 292 K HN 0.504 nan 8.250 nan 0.000 0.434 293 A N 1.777 124.737 122.820 0.233 0.000 1.985 293 A HA -0.289 4.031 4.320 -0.000 0.000 0.223 293 A C 1.350 179.091 177.584 0.262 0.000 1.189 293 A CA 2.311 54.486 52.037 0.230 0.000 0.658 293 A CB -0.601 18.455 19.000 0.094 0.000 0.820 293 A HN 0.833 nan 8.150 nan 0.000 0.464 294 E N 0.367 120.652 120.200 0.141 0.000 2.427 294 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 294 E C 0.684 177.278 176.600 -0.011 0.000 1.028 294 E CA 0.803 57.245 56.400 0.070 0.000 0.864 294 E CB -0.191 29.525 29.700 0.027 0.000 0.813 294 E HN 0.551 nan 8.360 nan 0.000 0.514 295 D N -0.183 120.145 120.400 -0.120 0.000 2.352 295 D HA 0.030 4.670 4.640 -0.000 0.000 0.232 295 D C -0.501 175.315 176.300 -0.807 0.000 1.055 295 D CA 0.472 54.180 54.000 -0.487 0.000 0.891 295 D CB 0.008 40.422 40.800 -0.642 0.000 0.897 295 D HN 0.129 nan 8.370 nan 0.000 0.529 296 F N -0.120 119.833 119.950 0.006 0.000 2.603 296 F HA 0.405 4.932 4.527 -0.000 0.000 0.317 296 F C 0.171 175.907 175.800 -0.106 0.000 1.066 296 F CA -1.200 56.770 58.000 -0.050 0.000 0.941 296 F CB 1.748 40.746 39.000 -0.003 0.000 1.291 296 F HN -0.400 nan 8.300 nan 0.000 0.472 297 Q N 2.047 121.828 119.800 -0.031 0.000 2.340 297 Q HA 0.624 4.963 4.340 -0.000 0.000 0.276 297 Q C -2.290 173.504 176.000 -0.343 0.000 1.048 297 Q CA -0.765 54.942 55.803 -0.160 0.000 0.832 297 Q CB 2.475 31.149 28.738 -0.107 0.000 1.373 297 Q HN 0.625 nan 8.270 nan 0.000 0.409 298 I N 2.828 123.153 120.570 -0.408 0.000 2.410 298 I HA 0.391 4.560 4.170 -0.000 0.000 0.286 298 I C -0.943 175.033 176.117 -0.235 0.000 1.009 298 I CA -0.565 60.438 61.300 -0.495 0.000 1.111 298 I CB 1.073 38.594 38.000 -0.799 0.000 1.262 298 I HN 0.787 nan 8.210 nan 0.000 0.443 299 E N 3.660 123.767 120.200 -0.154 0.000 2.234 299 E HA 0.725 5.075 4.350 -0.000 0.000 0.266 299 E C 0.446 177.048 176.600 0.004 0.000 0.877 299 E CA -0.967 55.401 56.400 -0.053 0.000 0.758 299 E CB 2.267 31.939 29.700 -0.047 0.000 1.170 299 E HN 0.810 nan 8.360 nan 0.000 0.415 300 G N 1.838 110.665 108.800 0.045 0.000 2.168 300 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.197 300 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.197 300 G C -0.720 174.263 174.900 0.139 0.000 0.997 300 G CA -0.333 44.810 45.100 0.072 0.000 0.658 300 G HN 0.510 nan 8.290 nan 0.000 0.513 301 Y N 2.168 122.448 120.300 -0.033 0.000 2.636 301 Y HA 0.620 5.170 4.550 -0.000 0.000 0.341 301 Y C 0.248 176.133 175.900 -0.024 0.000 1.169 301 Y CA -1.839 56.247 58.100 -0.024 0.000 1.498 301 Y CB -0.078 38.338 38.460 -0.073 0.000 1.362 301 Y HN 0.143 nan 8.280 nan 0.000 0.494 302 N N 6.925 125.544 118.700 -0.136 0.000 2.816 302 N HA 0.361 5.101 4.740 -0.000 0.000 0.236 302 N C -2.951 172.373 175.510 -0.310 0.000 1.076 302 N CA -2.188 50.727 53.050 -0.226 0.000 0.902 302 N CB 0.747 39.156 38.487 -0.129 0.000 1.149 302 N HN 0.215 nan 8.380 nan 0.000 0.506 303 P HA 0.002 nan 4.420 nan 0.000 0.269 303 P C -0.220 176.971 177.300 -0.181 0.000 1.217 303 P CA 0.180 63.076 63.100 -0.340 0.000 0.783 303 P CB 0.444 31.898 31.700 -0.411 0.000 0.898 304 H N 2.283 121.297 119.070 -0.093 0.000 2.607 304 H HA 0.115 4.670 4.556 -0.000 0.000 0.367 304 H C -1.573 173.728 175.328 -0.046 0.000 1.181 304 H CA -1.137 54.878 56.048 -0.055 0.000 1.402 304 H CB -0.011 29.733 29.762 -0.030 0.000 1.474 304 H HN 0.370 nan 8.280 nan 0.000 0.596 305 P HA -0.137 nan 4.420 nan 0.000 0.261 305 P C 0.381 177.711 177.300 0.051 0.000 1.158 305 P CA 0.473 63.608 63.100 0.059 0.000 0.758 305 P CB 0.252 31.994 31.700 0.070 0.000 0.763 306 T N 0.000 114.570 114.554 0.026 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 0.026 0.000 1.349 306 T CB 0.000 68.879 68.868 0.019 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658