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 2obj_1_A DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGELPN DATA SEQUENCE GTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIRGQ VFFRQRVSXE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLH 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.109 177.300 -0.318 0.000 1.155 33 P CA 0.000 63.008 63.100 -0.154 0.000 0.800 33 P CB 0.000 31.644 31.700 -0.093 0.000 0.726 34 L N 2.766 123.639 121.223 -0.584 0.000 2.023 34 L HA -0.071 4.273 4.340 0.006 0.000 0.205 34 L C 1.996 178.699 176.870 -0.278 0.000 1.073 34 L CA 2.460 56.812 54.840 -0.812 0.000 0.745 34 L CB -0.426 41.036 42.059 -0.994 0.000 0.900 34 L HN 0.436 nan 8.230 nan 0.000 0.435 35 E N -0.049 120.035 120.200 -0.194 0.000 2.409 35 E HA -0.153 4.201 4.350 0.006 0.000 0.198 35 E C 1.843 178.392 176.600 -0.084 0.000 1.024 35 E CA 1.201 57.545 56.400 -0.093 0.000 0.861 35 E CB -0.840 28.808 29.700 -0.085 0.000 0.788 35 E HN 0.738 nan 8.360 nan 0.000 0.521 36 S N 0.223 115.850 115.700 -0.121 0.000 2.425 36 S HA -0.048 4.426 4.470 0.006 0.000 0.225 36 S C 1.966 176.479 174.600 -0.145 0.000 1.024 36 S CA 0.391 58.525 58.200 -0.110 0.000 0.951 36 S CB -0.107 63.031 63.200 -0.102 0.000 0.796 36 S HN 0.262 nan 8.310 nan 0.000 0.498 37 Q N -0.538 119.123 119.800 -0.232 0.000 2.250 37 Q HA 0.212 4.556 4.340 0.006 0.000 0.200 37 Q C -0.448 175.224 176.000 -0.547 0.000 0.941 37 Q CA 0.559 56.108 55.803 -0.423 0.000 0.872 37 Q CB 0.131 28.501 28.738 -0.613 0.000 0.965 37 Q HN 0.627 nan 8.270 nan 0.000 0.480 38 Y N 0.224 120.510 120.300 -0.024 0.000 2.487 38 Y HA 0.323 4.876 4.550 0.007 0.000 0.337 38 Y C -0.171 175.719 175.900 -0.017 0.000 1.076 38 Y CA -1.092 57.006 58.100 -0.004 0.000 1.115 38 Y CB 1.283 39.752 38.460 0.014 0.000 1.235 38 Y HN -0.162 nan 8.280 nan 0.000 0.468 39 Q N 2.404 122.302 119.800 0.163 0.000 2.462 39 Q HA 0.465 4.809 4.340 0.006 0.000 0.247 39 Q C -1.368 174.686 176.000 0.089 0.000 1.044 39 Q CA -0.544 55.310 55.803 0.085 0.000 0.803 39 Q CB 0.817 29.591 28.738 0.061 0.000 1.190 39 Q HN 0.654 nan 8.270 nan 0.000 0.507 40 V N 3.013 122.962 119.914 0.058 0.000 2.901 40 V HA 0.234 4.358 4.120 0.006 0.000 0.307 40 V C 0.988 177.117 176.094 0.059 0.000 1.084 40 V CA 0.878 63.201 62.300 0.038 0.000 1.184 40 V CB 0.891 32.681 31.823 -0.056 0.000 0.941 40 V HN 0.903 nan 8.190 nan 0.000 0.493 41 G N 3.908 112.772 108.800 0.107 0.000 3.264 41 G HA2 0.632 4.596 3.960 0.006 0.000 0.168 41 G HA3 0.632 4.596 3.960 0.006 0.000 0.168 41 G C -2.761 172.253 174.900 0.189 0.000 1.145 41 G CA -0.665 44.508 45.100 0.121 0.000 0.855 41 G HN 0.628 nan 8.290 nan 0.000 0.629 42 P HA 0.281 nan 4.420 nan 0.000 0.274 42 P C -0.817 176.560 177.300 0.127 0.000 1.231 42 P CA -0.415 62.769 63.100 0.139 0.000 0.790 42 P CB 1.607 33.353 31.700 0.078 0.000 0.951 43 L N 3.282 124.515 121.223 0.016 0.000 2.407 43 L HA 0.075 4.418 4.340 0.006 0.000 0.282 43 L C 1.192 177.973 176.870 -0.149 0.000 1.110 43 L CA 0.312 55.001 54.840 -0.251 0.000 0.863 43 L CB -0.747 41.129 42.059 -0.305 0.000 1.207 43 L HN 0.322 nan 8.230 nan 0.000 0.454 44 L N 4.850 125.995 121.223 -0.131 0.000 2.291 44 L HA 0.276 4.620 4.340 0.006 0.000 0.214 44 L C 1.114 177.941 176.870 -0.072 0.000 1.120 44 L CA 0.673 55.477 54.840 -0.060 0.000 0.799 44 L CB -0.630 41.417 42.059 -0.020 0.000 0.925 44 L HN 0.890 nan 8.230 nan 0.000 0.446 45 G N -1.298 107.425 108.800 -0.128 0.000 2.352 45 G HA2 0.341 4.305 3.960 0.006 0.000 0.302 45 G HA3 0.341 4.305 3.960 0.006 0.000 0.302 45 G C -1.423 173.412 174.900 -0.109 0.000 1.370 45 G CA -0.090 44.953 45.100 -0.096 0.000 0.918 45 G HN 0.090 nan 8.290 nan 0.000 0.610 46 S N -1.375 114.282 115.700 -0.073 0.000 2.611 46 S HA 1.002 5.476 4.470 0.006 0.000 0.268 46 S C 0.027 174.611 174.600 -0.026 0.000 1.156 46 S CA 0.557 58.727 58.200 -0.051 0.000 0.817 46 S CB 1.549 64.710 63.200 -0.064 0.000 1.122 46 S HN 2.635 nan 8.310 nan 0.000 0.466 47 G N -0.235 108.563 108.800 -0.003 0.000 2.664 47 G HA2 0.576 4.540 3.960 0.006 0.000 0.303 47 G HA3 0.576 4.540 3.960 0.006 0.000 0.303 47 G C 0.618 175.539 174.900 0.034 0.000 1.243 47 G CA 0.034 45.141 45.100 0.012 0.000 0.826 47 G HN 1.451 nan 8.290 nan 0.000 0.498 48 G N -0.890 107.953 108.800 0.071 0.000 2.448 48 G HA2 0.139 4.103 3.960 0.006 0.000 0.218 48 G HA3 0.139 4.103 3.960 0.006 0.000 0.218 48 G C 0.132 175.095 174.900 0.106 0.000 1.135 48 G CA 0.549 45.708 45.100 0.098 0.000 0.784 48 G HN 0.200 nan 8.290 nan 0.000 0.543 49 F N 1.265 121.189 119.950 -0.044 0.000 2.389 49 F HA 0.553 5.083 4.527 0.005 0.000 0.327 49 F C 0.708 176.490 175.800 -0.031 0.000 1.204 49 F CA 0.016 57.987 58.000 -0.048 0.000 1.209 49 F CB 1.069 40.019 39.000 -0.084 0.000 1.460 49 F HN 0.364 nan 8.300 nan 0.000 0.537 50 G N 0.531 109.349 108.800 0.030 0.000 2.497 50 G HA2 0.183 4.146 3.960 0.006 0.000 0.686 50 G HA3 0.183 4.146 3.960 0.006 0.000 0.686 50 G C -1.268 173.664 174.900 0.053 0.000 1.288 50 G CA -1.075 44.060 45.100 0.058 0.000 0.899 50 G HN 0.350 nan 8.290 nan 0.000 0.608 51 S N -1.185 114.571 115.700 0.093 0.000 2.575 51 S HA 0.734 5.208 4.470 0.006 0.000 0.278 51 S C -0.358 174.288 174.600 0.077 0.000 1.139 51 S CA -0.574 57.645 58.200 0.032 0.000 0.954 51 S CB 2.113 65.354 63.200 0.068 0.000 1.054 51 S HN 1.321 nan 8.310 nan 0.000 0.483 52 V N 3.637 123.506 119.914 -0.075 0.000 2.540 52 V HA 0.574 4.698 4.120 0.006 0.000 0.302 52 V C -1.469 174.560 176.094 -0.109 0.000 1.035 52 V CA -0.626 61.683 62.300 0.015 0.000 0.873 52 V CB 1.162 32.993 31.823 0.013 0.000 0.992 52 V HN 0.862 nan 8.190 nan 0.000 0.428 53 Y N 1.146 121.501 120.300 0.092 0.000 2.549 53 Y HA 0.591 5.144 4.550 0.006 0.000 0.339 53 Y C 0.599 176.529 175.900 0.049 0.000 1.053 53 Y CA -0.890 57.255 58.100 0.074 0.000 1.105 53 Y CB 2.048 40.569 38.460 0.102 0.000 1.258 53 Y HN 0.524 nan 8.280 nan 0.000 0.478 54 S N 0.816 116.645 115.700 0.214 0.000 2.410 54 S HA 0.726 5.200 4.470 0.006 0.000 0.304 54 S C -0.129 174.548 174.600 0.128 0.000 1.095 54 S CA -0.266 58.012 58.200 0.130 0.000 1.089 54 S CB -0.437 62.820 63.200 0.094 0.000 0.968 54 S HN 0.929 nan 8.310 nan 0.000 0.480 55 G N 3.231 112.091 108.800 0.101 0.000 2.788 55 G HA2 0.743 4.706 3.960 0.006 0.000 0.293 55 G HA3 0.743 4.706 3.960 0.006 0.000 0.293 55 G C -0.898 174.068 174.900 0.111 0.000 1.305 55 G CA -0.823 44.339 45.100 0.103 0.000 1.005 55 G HN 0.789 nan 8.290 nan 0.000 0.496 56 I N -1.836 118.822 120.570 0.147 0.000 2.569 56 I HA 0.521 4.695 4.170 0.006 0.000 0.290 56 I C -0.454 175.792 176.117 0.215 0.000 1.088 56 I CA -1.174 60.215 61.300 0.149 0.000 1.047 56 I CB 1.964 40.020 38.000 0.094 0.000 1.237 56 I HN 0.427 nan 8.210 nan 0.000 0.421 57 R N 3.651 124.295 120.500 0.241 0.000 2.402 57 R HA 0.204 4.548 4.340 0.006 0.000 0.331 57 R C 0.756 177.078 176.300 0.036 0.000 1.040 57 R CA 0.025 56.237 56.100 0.187 0.000 0.980 57 R CB 0.738 31.145 30.300 0.178 0.000 0.967 57 R HN 0.726 nan 8.270 nan 0.000 0.440 58 V N 2.998 122.893 119.914 -0.031 0.000 2.370 58 V HA -0.327 3.797 4.120 0.006 0.000 0.252 58 V C 2.436 178.505 176.094 -0.042 0.000 1.068 58 V CA 2.245 64.523 62.300 -0.036 0.000 1.061 58 V CB -0.599 31.185 31.823 -0.066 0.000 0.656 58 V HN 0.813 nan 8.190 nan 0.000 0.455 59 S N 1.001 116.656 115.700 -0.074 0.000 2.369 59 S HA -0.263 4.211 4.470 0.006 0.000 0.225 59 S C 1.477 176.066 174.600 -0.019 0.000 1.043 59 S CA 2.204 60.372 58.200 -0.053 0.000 1.074 59 S CB -0.376 62.785 63.200 -0.065 0.000 0.962 59 S HN 0.910 nan 8.310 nan 0.000 0.433 60 D N -1.357 119.043 120.400 -0.001 0.000 2.673 60 D HA 0.180 4.824 4.640 0.006 0.000 0.278 60 D C -0.113 176.201 176.300 0.024 0.000 1.393 60 D CA -0.124 53.883 54.000 0.012 0.000 0.805 60 D CB -0.680 40.129 40.800 0.015 0.000 1.110 60 D HN 0.439 nan 8.370 nan 0.000 0.476 61 N N 0.331 119.049 118.700 0.029 0.000 2.857 61 N HA -0.203 4.541 4.740 0.006 0.000 0.242 61 N C 0.243 175.786 175.510 0.055 0.000 0.983 61 N CA 0.356 53.430 53.050 0.040 0.000 0.934 61 N CB -1.409 37.096 38.487 0.030 0.000 1.115 61 N HN 0.367 nan 8.380 nan 0.000 0.593 62 L N 3.384 124.645 121.223 0.063 0.000 2.601 62 L HA 0.111 4.455 4.340 0.006 0.000 0.277 62 L C -1.695 175.227 176.870 0.087 0.000 1.219 62 L CA -0.259 54.624 54.840 0.072 0.000 0.915 62 L CB 0.151 42.261 42.059 0.085 0.000 1.160 62 L HN -0.000 nan 8.230 nan 0.000 0.494 63 P HA 0.242 nan 4.420 nan 0.000 0.282 63 P C -1.140 176.197 177.300 0.061 0.000 1.262 63 P CA -0.155 62.984 63.100 0.064 0.000 0.773 63 P CB 1.287 33.015 31.700 0.048 0.000 0.879 64 V N 0.177 120.128 119.914 0.062 0.000 3.167 64 V HA 0.974 5.097 4.120 0.006 0.000 0.310 64 V C -1.111 174.993 176.094 0.017 0.000 1.207 64 V CA -1.554 60.764 62.300 0.029 0.000 1.059 64 V CB 1.654 33.478 31.823 0.003 0.000 1.079 64 V HN 0.611 nan 8.190 nan 0.000 0.446 65 A N 1.591 124.407 122.820 -0.006 0.000 2.355 65 A HA 0.907 5.231 4.320 0.006 0.000 0.317 65 A C -0.782 176.792 177.584 -0.016 0.000 1.094 65 A CA -0.679 51.367 52.037 0.015 0.000 0.764 65 A CB 1.013 20.026 19.000 0.022 0.000 1.230 65 A HN 0.918 nan 8.150 nan 0.000 0.448 66 I N 2.245 122.834 120.570 0.031 0.000 2.354 66 I HA 0.325 4.499 4.170 0.006 0.000 0.286 66 I C 0.102 176.251 176.117 0.053 0.000 1.007 66 I CA -0.305 60.987 61.300 -0.013 0.000 1.167 66 I CB 1.559 39.559 38.000 0.001 0.000 1.320 66 I HN 0.642 nan 8.210 nan 0.000 0.458 67 K N 6.358 126.734 120.400 -0.040 0.000 2.265 67 K HA 0.393 4.717 4.320 0.006 0.000 0.267 67 K C -0.861 175.687 176.600 -0.087 0.000 0.994 67 K CA -0.571 55.724 56.287 0.014 0.000 0.860 67 K CB 0.819 33.336 32.500 0.027 0.000 1.099 67 K HN 0.566 nan 8.250 nan 0.000 0.448 68 H N 2.720 121.880 119.070 0.151 0.000 2.488 68 H HA 0.307 4.866 4.556 0.006 0.000 0.322 68 H C -0.792 174.588 175.328 0.088 0.000 1.078 68 H CA -0.653 55.476 56.048 0.135 0.000 1.260 68 H CB 1.745 31.602 29.762 0.158 0.000 1.425 68 H HN 0.207 nan 8.280 nan 0.000 0.471 69 V N 3.942 123.955 119.914 0.166 0.000 2.483 69 V HA 0.095 4.219 4.120 0.006 0.000 0.297 69 V C 0.202 176.337 176.094 0.069 0.000 1.027 69 V CA -0.864 61.475 62.300 0.065 0.000 0.855 69 V CB 2.112 33.943 31.823 0.013 0.000 0.995 69 V HN 0.739 nan 8.190 nan 0.000 0.424 70 E N 3.163 123.358 120.200 -0.009 0.000 2.316 70 E HA 0.193 4.546 4.350 0.006 0.000 0.275 70 E C 0.521 177.126 176.600 0.009 0.000 1.029 70 E CA -0.312 56.093 56.400 0.009 0.000 0.871 70 E CB 1.252 30.936 29.700 -0.026 0.000 1.022 70 E HN 0.508 nan 8.360 nan 0.000 0.418 71 K N 2.319 122.788 120.400 0.115 0.000 2.211 71 K HA -0.180 4.144 4.320 0.006 0.000 0.204 71 K C 0.967 177.692 176.600 0.208 0.000 1.047 71 K CA 1.151 57.581 56.287 0.239 0.000 0.935 71 K CB 0.102 32.810 32.500 0.346 0.000 0.728 71 K HN 0.495 nan 8.250 nan 0.000 0.452 72 D N 0.767 121.226 120.400 0.098 0.000 2.078 72 D HA -0.137 4.507 4.640 0.006 0.000 0.193 72 D C 1.958 178.266 176.300 0.012 0.000 0.990 72 D CA 1.177 55.220 54.000 0.071 0.000 0.827 72 D CB -0.109 40.709 40.800 0.031 0.000 0.975 72 D HN 0.036 nan 8.370 nan 0.000 0.451 73 R N 0.628 121.049 120.500 -0.132 0.000 2.193 73 R HA 0.064 4.408 4.340 0.006 0.000 0.229 73 R C 0.801 176.884 176.300 -0.363 0.000 1.110 73 R CA 0.056 55.961 56.100 -0.326 0.000 0.988 73 R CB -0.523 29.381 30.300 -0.659 0.000 0.871 73 R HN 0.271 nan 8.270 nan 0.000 0.458 74 I N 1.346 121.771 120.570 -0.242 0.000 2.662 74 I HA -0.143 4.031 4.170 0.006 0.000 0.285 74 I C 1.222 177.402 176.117 0.104 0.000 1.161 74 I CA 0.355 61.564 61.300 -0.152 0.000 1.415 74 I CB 0.962 38.698 38.000 -0.440 0.000 1.385 74 I HN 0.263 nan 8.210 nan 0.000 0.552 75 S N 3.288 119.096 115.700 0.179 0.000 2.506 75 S HA 0.111 4.585 4.470 0.006 0.000 0.230 75 S C 0.259 174.991 174.600 0.220 0.000 1.066 75 S CA -0.268 58.066 58.200 0.222 0.000 0.940 75 S CB 0.169 63.488 63.200 0.198 0.000 0.818 75 S HN 0.580 nan 8.310 nan 0.000 0.518 76 D N 0.831 121.271 120.400 0.067 0.000 2.217 76 D HA 0.579 5.223 4.640 0.006 0.000 0.243 76 D C -1.432 174.842 176.300 -0.044 0.000 1.054 76 D CA -0.182 53.865 54.000 0.078 0.000 0.838 76 D CB 0.750 41.550 40.800 -0.000 0.000 1.162 76 D HN 0.374 nan 8.370 nan 0.000 0.472 77 W N 0.900 122.179 121.300 -0.036 0.000 2.864 77 W HA 0.699 5.363 4.660 0.006 0.000 0.343 77 W C 0.546 177.020 176.519 -0.074 0.000 1.109 77 W CA -0.793 56.510 57.345 -0.071 0.000 1.192 77 W CB 1.948 31.382 29.460 -0.043 0.000 1.426 77 W HN 0.424 nan 8.180 nan 0.000 0.529 78 G N -0.166 108.705 108.800 0.120 0.000 3.166 78 G HA2 0.622 4.586 3.960 0.006 0.000 0.267 78 G HA3 0.622 4.586 3.960 0.006 0.000 0.267 78 G C -0.400 174.520 174.900 0.032 0.000 1.256 78 G CA -0.479 44.644 45.100 0.039 0.000 0.859 78 G HN 0.464 nan 8.290 nan 0.000 0.590 79 E N -1.597 118.598 120.200 -0.007 0.000 2.820 79 E HA 0.242 4.596 4.350 0.006 0.000 0.210 79 E C 0.329 176.919 176.600 -0.016 0.000 1.005 79 E CA -0.295 56.107 56.400 0.003 0.000 1.678 79 E CB 0.876 30.591 29.700 0.024 0.000 2.013 79 E HN 0.306 nan 8.360 nan 0.000 1.011 80 L N 1.216 122.422 121.223 -0.028 0.000 0.600 80 L HA -0.131 4.213 4.340 0.006 0.000 0.356 80 L C -2.271 174.598 176.870 -0.001 0.000 1.022 80 L CA 0.122 54.945 54.840 -0.028 0.000 1.223 80 L CB -0.753 41.274 42.059 -0.055 0.000 0.047 80 L HN 0.166 nan 8.230 nan 0.000 0.094 81 P HA -0.019 nan 4.420 nan 0.000 0.248 81 P C -0.087 177.232 177.300 0.032 0.000 1.254 81 P CA 1.142 64.251 63.100 0.014 0.000 1.252 81 P CB 0.051 31.757 31.700 0.011 0.000 1.465 82 N N 1.226 119.948 118.700 0.036 0.000 2.466 82 N HA -0.049 4.695 4.740 0.006 0.000 0.331 82 N C 0.970 176.511 175.510 0.052 0.000 1.149 82 N CA 0.476 53.557 53.050 0.052 0.000 2.034 82 N CB -0.599 37.937 38.487 0.081 0.000 2.182 82 N HN 0.363 nan 8.380 nan 0.000 1.142 83 G N 1.058 109.885 108.800 0.045 0.000 2.143 83 G HA2 -0.238 3.726 3.960 0.006 0.000 0.248 83 G HA3 -0.238 3.726 3.960 0.006 0.000 0.248 83 G C -0.216 174.722 174.900 0.063 0.000 0.991 83 G CA 0.900 46.026 45.100 0.043 0.000 0.689 83 G HN 0.319 nan 8.290 nan 0.000 0.522 84 T N 0.607 115.214 114.554 0.088 0.000 2.743 84 T HA 0.469 4.823 4.350 0.006 0.000 0.293 84 T C 0.668 175.449 174.700 0.134 0.000 0.945 84 T CA -0.296 61.884 62.100 0.134 0.000 1.030 84 T CB 1.445 70.436 68.868 0.205 0.000 0.912 84 T HN 0.640 nan 8.240 nan 0.000 0.483 85 R N 2.999 123.593 120.500 0.156 0.000 2.449 85 R HA 0.378 4.722 4.340 0.006 0.000 0.296 85 R C -0.405 176.064 176.300 0.281 0.000 1.047 85 R CA -0.204 56.011 56.100 0.192 0.000 1.018 85 R CB -0.053 30.336 30.300 0.147 0.000 0.962 85 R HN 0.535 nan 8.270 nan 0.000 0.428 86 V N 1.086 121.099 119.914 0.165 0.000 3.178 86 V HA 0.648 4.772 4.120 0.006 0.000 0.302 86 V C -2.777 173.099 176.094 -0.362 0.000 1.262 86 V CA -2.599 59.568 62.300 -0.221 0.000 1.030 86 V CB 2.068 33.556 31.823 -0.558 0.000 1.074 86 V HN 0.787 nan 8.190 nan 0.000 0.438 87 P HA 0.164 nan 4.420 nan 0.000 0.271 87 P C 0.605 177.585 177.300 -0.533 0.000 1.216 87 P CA -0.134 62.429 63.100 -0.895 0.000 0.776 87 P CB 0.990 32.063 31.700 -1.044 0.000 0.881 88 M N 2.882 122.264 119.600 -0.364 0.000 2.192 88 M HA -0.235 4.248 4.480 0.006 0.000 0.259 88 M C 1.978 178.126 176.300 -0.253 0.000 1.071 88 M CA 1.891 57.051 55.300 -0.233 0.000 1.082 88 M CB -1.236 31.273 32.600 -0.150 0.000 1.373 88 M HN 0.525 nan 8.290 nan 0.000 0.408 89 E N -1.045 118.987 120.200 -0.281 0.000 2.070 89 E HA -0.204 4.150 4.350 0.006 0.000 0.197 89 E C 1.732 178.149 176.600 -0.304 0.000 1.004 89 E CA 2.100 58.360 56.400 -0.233 0.000 0.805 89 E CB -0.132 29.448 29.700 -0.200 0.000 0.744 89 E HN 0.425 nan 8.360 nan 0.000 0.451 90 V N 0.311 119.966 119.914 -0.430 0.000 2.343 90 V HA -0.244 3.880 4.120 0.006 0.000 0.247 90 V C 2.404 178.246 176.094 -0.420 0.000 1.051 90 V CA 1.445 63.433 62.300 -0.521 0.000 1.036 90 V CB -0.337 30.965 31.823 -0.867 0.000 0.654 90 V HN 0.217 nan 8.190 nan 0.000 0.451 91 V N -0.373 119.327 119.914 -0.356 0.000 2.255 91 V HA -0.257 3.866 4.120 0.006 0.000 0.247 91 V C 2.404 178.365 176.094 -0.222 0.000 1.051 91 V CA 1.813 63.964 62.300 -0.249 0.000 1.018 91 V CB -0.629 31.082 31.823 -0.186 0.000 0.641 91 V HN 0.363 nan 8.190 nan 0.000 0.445 92 L N -0.736 120.350 121.223 -0.229 0.000 1.989 92 L HA -0.159 4.185 4.340 0.006 0.000 0.211 92 L C 2.305 178.937 176.870 -0.396 0.000 1.071 92 L CA 1.770 56.463 54.840 -0.245 0.000 0.749 92 L CB -1.237 40.717 42.059 -0.175 0.000 0.890 92 L HN 0.236 nan 8.230 nan 0.000 0.431 93 L N -0.935 120.002 121.223 -0.477 0.000 2.079 93 L HA -0.270 4.074 4.340 0.006 0.000 0.210 93 L C 2.544 179.236 176.870 -0.297 0.000 1.081 93 L CA 1.295 55.834 54.840 -0.502 0.000 0.752 93 L CB -0.485 41.346 42.059 -0.380 0.000 0.896 93 L HN 0.301 nan 8.230 nan 0.000 0.433 94 K N 0.063 120.324 120.400 -0.232 0.000 2.097 94 K HA -0.153 4.171 4.320 0.006 0.000 0.205 94 K C 2.090 178.623 176.600 -0.111 0.000 1.050 94 K CA 1.128 57.331 56.287 -0.141 0.000 0.938 94 K CB 0.017 32.443 32.500 -0.124 0.000 0.718 94 K HN 0.254 nan 8.250 nan 0.000 0.442 95 K N 0.537 120.853 120.400 -0.139 0.000 2.217 95 K HA -0.073 4.251 4.320 0.006 0.000 0.202 95 K C 1.740 178.283 176.600 -0.095 0.000 1.051 95 K CA 1.172 57.395 56.287 -0.107 0.000 0.952 95 K CB 0.229 32.662 32.500 -0.113 0.000 0.736 95 K HN 0.102 nan 8.250 nan 0.000 0.453 96 V N -1.332 118.512 119.914 -0.117 0.000 3.621 96 V HA 0.091 4.215 4.120 0.006 0.000 0.285 96 V C 0.464 176.647 176.094 0.148 0.000 1.346 96 V CA -0.493 61.808 62.300 0.002 0.000 1.104 96 V CB -0.083 31.716 31.823 -0.041 0.000 0.913 96 V HN 0.094 nan 8.190 nan 0.000 0.432 97 S N 2.045 117.760 115.700 0.025 0.000 2.549 97 S HA 0.677 5.151 4.470 0.006 0.000 0.279 97 S C 0.155 174.803 174.600 0.080 0.000 1.321 97 S CA 0.427 58.647 58.200 0.034 0.000 1.054 97 S CB 0.773 63.966 63.200 -0.013 0.000 0.899 97 S HN 1.682 nan 8.310 nan 0.000 0.497 98 S N 1.478 117.221 115.700 0.072 0.000 2.655 98 S HA 0.533 5.006 4.470 0.006 0.000 0.263 98 S C 0.893 175.518 174.600 0.042 0.000 1.091 98 S CA -0.517 57.728 58.200 0.074 0.000 0.865 98 S CB 0.213 63.497 63.200 0.141 0.000 1.146 98 S HN 1.109 nan 8.310 nan 0.000 0.482 99 G N 0.446 109.276 108.800 0.050 0.000 2.442 99 G HA2 0.007 3.971 3.960 0.006 0.000 0.219 99 G HA3 0.007 3.971 3.960 0.006 0.000 0.219 99 G C 0.423 175.337 174.900 0.023 0.000 1.141 99 G CA 0.756 45.876 45.100 0.033 0.000 0.763 99 G HN 0.801 nan 8.290 nan 0.000 0.554 100 F N 2.151 122.019 119.950 -0.137 0.000 2.546 100 F HA 0.364 4.895 4.527 0.006 0.000 0.388 100 F C 0.994 176.670 175.800 -0.206 0.000 1.051 100 F CA -0.541 57.329 58.000 -0.216 0.000 1.130 100 F CB 0.843 39.579 39.000 -0.440 0.000 1.044 100 F HN -0.073 nan 8.300 nan 0.000 0.553 101 S N 4.661 119.956 115.700 -0.675 0.000 2.704 101 S HA 0.269 4.743 4.470 0.006 0.000 0.241 101 S C 1.402 175.513 174.600 -0.815 0.000 1.264 101 S CA 0.241 58.102 58.200 -0.565 0.000 1.236 101 S CB -0.697 62.328 63.200 -0.292 0.000 0.928 101 S HN 0.956 nan 8.310 nan 0.000 0.492 102 G N 0.509 108.364 108.800 -1.575 0.000 2.744 102 G HA2 0.233 4.197 3.960 0.006 0.000 0.211 102 G HA3 0.233 4.197 3.960 0.006 0.000 0.211 102 G C 0.455 175.182 174.900 -0.288 0.000 1.146 102 G CA 0.648 45.125 45.100 -1.039 0.000 0.787 102 G HN 0.624 nan 8.290 nan 0.000 0.534 103 V N -1.607 118.201 119.914 -0.177 0.000 2.823 103 V HA 0.705 4.829 4.120 0.006 0.000 0.312 103 V C -0.062 176.048 176.094 0.026 0.000 1.072 103 V CA -1.844 60.509 62.300 0.089 0.000 0.937 103 V CB 2.065 34.096 31.823 0.346 0.000 1.013 103 V HN -0.009 nan 8.190 nan 0.000 0.430 104 I N 3.665 124.291 120.570 0.093 0.000 2.932 104 I HA 0.228 4.402 4.170 0.006 0.000 0.295 104 I C 0.730 176.853 176.117 0.011 0.000 1.227 104 I CA 0.820 62.148 61.300 0.046 0.000 1.429 104 I CB 0.187 38.245 38.000 0.097 0.000 1.339 104 I HN 0.782 nan 8.210 nan 0.000 0.589 105 R N 6.388 126.879 120.500 -0.015 0.000 2.445 105 R HA 0.477 4.820 4.340 0.006 0.000 0.308 105 R C -1.189 175.097 176.300 -0.023 0.000 0.961 105 R CA -1.164 54.919 56.100 -0.027 0.000 0.862 105 R CB 1.315 31.601 30.300 -0.023 0.000 1.144 105 R HN 0.466 nan 8.270 nan 0.000 0.447 106 L N 4.340 125.540 121.223 -0.039 0.000 2.315 106 L HA 0.139 4.483 4.340 0.006 0.000 0.283 106 L C 0.454 177.331 176.870 0.011 0.000 1.089 106 L CA 0.444 55.270 54.840 -0.023 0.000 0.833 106 L CB 0.572 42.600 42.059 -0.051 0.000 1.170 106 L HN 0.748 nan 8.230 nan 0.000 0.442 107 L N 3.192 124.428 121.223 0.022 0.000 2.270 107 L HA 0.254 4.598 4.340 0.006 0.000 0.210 107 L C 0.186 177.088 176.870 0.054 0.000 1.104 107 L CA 0.412 55.278 54.840 0.044 0.000 0.804 107 L CB -0.091 42.003 42.059 0.059 0.000 0.937 107 L HN 0.718 nan 8.230 nan 0.000 0.450 108 D N -1.998 118.429 120.400 0.045 0.000 2.913 108 D HA 0.210 4.854 4.640 0.006 0.000 0.293 108 D C -2.139 174.157 176.300 -0.006 0.000 1.238 108 D CA -0.381 53.601 54.000 -0.031 0.000 0.738 108 D CB 1.013 41.758 40.800 -0.092 0.000 1.254 108 D HN -0.034 nan 8.370 nan 0.000 0.429 109 W N 0.910 121.929 121.300 -0.468 0.000 3.275 109 W HA 0.666 5.329 4.660 0.006 0.000 0.306 109 W C -2.141 174.013 176.519 -0.608 0.000 1.259 109 W CA -1.045 56.077 57.345 -0.373 0.000 1.194 109 W CB -0.153 29.226 29.460 -0.135 0.000 1.375 109 W HN 0.287 nan 8.180 nan 0.000 0.564 110 F N 1.550 121.624 119.950 0.207 0.000 2.576 110 F HA 0.446 4.976 4.527 0.006 0.000 0.313 110 F C 0.036 175.967 175.800 0.218 0.000 1.078 110 F CA -1.083 56.934 58.000 0.030 0.000 0.921 110 F CB 2.466 41.464 39.000 -0.004 0.000 1.232 110 F HN 0.397 nan 8.300 nan 0.000 0.459 111 E N 2.375 122.712 120.200 0.228 0.000 2.191 111 E HA 0.668 5.022 4.350 0.006 0.000 0.274 111 E C -1.061 175.476 176.600 -0.105 0.000 0.948 111 E CA -0.615 55.726 56.400 -0.097 0.000 0.802 111 E CB 1.407 31.030 29.700 -0.128 0.000 1.137 111 E HN 0.666 nan 8.360 nan 0.000 0.397 112 R N 3.403 123.778 120.500 -0.209 0.000 2.912 112 R HA 0.307 4.651 4.340 0.006 0.000 0.262 112 R C -1.966 174.270 176.300 -0.107 0.000 1.057 112 R CA -2.042 54.001 56.100 -0.094 0.000 0.981 112 R CB 1.038 31.322 30.300 -0.026 0.000 1.201 112 R HN 0.398 nan 8.270 nan 0.000 0.484 113 P HA -0.226 nan 4.420 nan 0.000 0.216 113 P C -0.137 177.151 177.300 -0.020 0.000 1.167 113 P CA 1.628 64.710 63.100 -0.030 0.000 0.914 113 P CB 0.203 31.895 31.700 -0.015 0.000 0.793 114 D N -2.044 118.352 120.400 -0.008 0.000 2.479 114 D HA 0.141 4.785 4.640 0.006 0.000 0.218 114 D C 0.307 176.631 176.300 0.039 0.000 1.177 114 D CA 0.326 54.340 54.000 0.024 0.000 0.830 114 D CB 0.463 41.279 40.800 0.026 0.000 1.014 114 D HN 0.252 nan 8.370 nan 0.000 0.503 115 S N -0.775 114.924 115.700 -0.002 0.000 2.587 115 S HA 0.600 5.074 4.470 0.006 0.000 0.269 115 S C -1.273 173.300 174.600 -0.044 0.000 1.154 115 S CA -0.914 57.317 58.200 0.051 0.000 0.824 115 S CB 1.383 64.651 63.200 0.113 0.000 1.118 115 S HN -0.080 nan 8.310 nan 0.000 0.462 116 F N 0.419 120.433 119.950 0.107 0.000 2.492 116 F HA 0.739 5.269 4.527 0.005 0.000 0.327 116 F C -0.326 175.538 175.800 0.106 0.000 1.079 116 F CA -0.668 57.415 58.000 0.138 0.000 0.967 116 F CB 2.286 41.327 39.000 0.068 0.000 1.169 116 F HN 0.508 nan 8.300 nan 0.000 0.472 117 V N 4.554 124.671 119.914 0.338 0.000 2.487 117 V HA 0.451 4.575 4.120 0.006 0.000 0.298 117 V C -0.476 175.740 176.094 0.203 0.000 1.028 117 V CA -0.802 61.572 62.300 0.123 0.000 0.860 117 V CB 1.667 33.525 31.823 0.058 0.000 0.991 117 V HN 0.499 nan 8.190 nan 0.000 0.427 118 L N 5.204 126.466 121.223 0.064 0.000 2.317 118 L HA 0.621 4.965 4.340 0.006 0.000 0.281 118 L C -0.774 176.091 176.870 -0.009 0.000 1.024 118 L CA -0.737 54.145 54.840 0.070 0.000 0.810 118 L CB 1.948 44.020 42.059 0.021 0.000 1.240 118 L HN 0.385 nan 8.230 nan 0.000 0.427 119 I N 4.644 125.202 120.570 -0.019 0.000 2.330 119 I HA 0.313 4.487 4.170 0.006 0.000 0.286 119 I C -0.191 175.891 176.117 -0.058 0.000 1.025 119 I CA -0.341 60.887 61.300 -0.121 0.000 1.197 119 I CB 1.172 39.035 38.000 -0.230 0.000 1.358 119 I HN 0.314 nan 8.210 nan 0.000 0.467 120 L N 5.524 126.719 121.223 -0.047 0.000 2.352 120 L HA 0.422 4.765 4.340 0.006 0.000 0.269 120 L C 0.830 177.695 176.870 -0.010 0.000 1.034 120 L CA -0.643 54.187 54.840 -0.017 0.000 0.806 120 L CB 1.020 43.078 42.059 -0.001 0.000 1.244 120 L HN 0.602 nan 8.230 nan 0.000 0.447 121 E N 1.405 121.605 120.200 0.000 0.000 2.390 121 E HA 0.352 4.706 4.350 0.006 0.000 0.261 121 E C -0.536 176.067 176.600 0.006 0.000 1.076 121 E CA -0.619 55.785 56.400 0.007 0.000 0.905 121 E CB 1.219 30.919 29.700 -0.000 0.000 0.984 121 E HN 0.482 nan 8.360 nan 0.000 0.427 122 R N 2.839 123.347 120.500 0.013 0.000 2.473 122 R HA 0.329 4.673 4.340 0.006 0.000 0.303 122 R C -2.610 173.698 176.300 0.013 0.000 1.002 122 R CA -1.959 54.149 56.100 0.014 0.000 0.884 122 R CB 1.557 31.872 30.300 0.025 0.000 1.173 122 R HN 0.514 nan 8.270 nan 0.000 0.464 123 P HA 0.196 nan 4.420 nan 0.000 0.279 123 P C -1.566 175.741 177.300 0.013 0.000 1.252 123 P CA -0.309 62.792 63.100 0.002 0.000 0.811 123 P CB 1.301 32.991 31.700 -0.016 0.000 1.035 124 E N 0.975 121.187 120.200 0.019 0.000 2.347 124 E HA 0.471 4.825 4.350 0.006 0.000 0.285 124 E C -2.703 173.917 176.600 0.034 0.000 0.925 124 E CA -1.821 54.596 56.400 0.028 0.000 0.779 124 E CB 0.969 30.689 29.700 0.032 0.000 1.233 124 E HN 0.260 nan 8.360 nan 0.000 0.414 125 P HA 0.295 nan 4.420 nan 0.000 0.274 125 P C -0.917 176.404 177.300 0.036 0.000 1.246 125 P CA -0.553 62.574 63.100 0.045 0.000 0.795 125 P CB 1.455 33.190 31.700 0.059 0.000 1.006 126 V N 0.074 120.009 119.914 0.036 0.000 3.120 126 V HA 0.505 4.628 4.120 0.006 0.000 0.303 126 V C -1.546 174.570 176.094 0.037 0.000 1.238 126 V CA -0.435 61.877 62.300 0.021 0.000 1.008 126 V CB 2.231 34.058 31.823 0.006 0.000 1.064 126 V HN 0.850 nan 8.190 nan 0.000 0.434 127 Q N 2.130 121.947 119.800 0.029 0.000 2.391 127 Q HA 0.451 4.795 4.340 0.006 0.000 0.279 127 Q C -2.038 173.984 176.000 0.036 0.000 1.028 127 Q CA -0.711 55.131 55.803 0.065 0.000 0.836 127 Q CB 2.259 31.076 28.738 0.132 0.000 1.414 127 Q HN 0.985 nan 8.270 nan 0.000 0.397 128 D N 2.158 122.601 120.400 0.072 0.000 2.264 128 D HA 0.092 4.736 4.640 0.006 0.000 0.249 128 D C 0.981 177.348 176.300 0.111 0.000 1.070 128 D CA -0.510 53.526 54.000 0.060 0.000 0.912 128 D CB 0.918 41.766 40.800 0.080 0.000 1.193 128 D HN 0.669 nan 8.370 nan 0.000 0.427 129 L N 0.722 121.979 121.223 0.056 0.000 2.089 129 L HA -0.211 4.133 4.340 0.006 0.000 0.213 129 L C 1.939 178.941 176.870 0.221 0.000 1.079 129 L CA 1.367 56.273 54.840 0.110 0.000 0.758 129 L CB -0.332 41.763 42.059 0.059 0.000 0.891 129 L HN 0.484 nan 8.230 nan 0.000 0.433 130 F N 1.134 121.141 119.950 0.096 0.000 2.102 130 F HA -0.280 4.252 4.527 0.007 0.000 0.298 130 F C 2.181 178.050 175.800 0.115 0.000 1.105 130 F CA 2.063 60.124 58.000 0.101 0.000 1.239 130 F CB -0.223 38.815 39.000 0.063 0.000 0.991 130 F HN 0.156 nan 8.300 nan 0.000 0.474 131 D N -0.271 120.233 120.400 0.174 0.000 2.144 131 D HA -0.200 4.444 4.640 0.006 0.000 0.200 131 D C 2.070 178.398 176.300 0.046 0.000 0.978 131 D CA 1.327 55.373 54.000 0.076 0.000 0.833 131 D CB -0.789 40.110 40.800 0.165 0.000 0.961 131 D HN 0.375 nan 8.370 nan 0.000 0.470 132 F N 1.212 121.154 119.950 -0.012 0.000 2.102 132 F HA -0.105 4.426 4.527 0.006 0.000 0.298 132 F C 2.114 177.899 175.800 -0.026 0.000 1.105 132 F CA 1.187 59.193 58.000 0.010 0.000 1.239 132 F CB -0.164 38.877 39.000 0.068 0.000 0.991 132 F HN -0.143 nan 8.300 nan 0.000 0.474 133 I N -0.437 120.212 120.570 0.132 0.000 2.546 133 I HA -0.240 3.933 4.170 0.006 0.000 0.255 133 I C 1.968 177.970 176.117 -0.192 0.000 1.163 133 I CA 1.377 62.664 61.300 -0.021 0.000 1.457 133 I CB -0.579 37.451 38.000 0.050 0.000 1.092 133 I HN 0.124 nan 8.210 nan 0.000 0.434 134 T N -0.029 114.352 114.554 -0.288 0.000 3.007 134 T HA -0.104 4.250 4.350 0.006 0.000 0.270 134 T C 1.614 176.196 174.700 -0.197 0.000 1.107 134 T CA 1.081 62.995 62.100 -0.310 0.000 1.118 134 T CB -0.098 68.510 68.868 -0.432 0.000 0.889 134 T HN 0.435 nan 8.240 nan 0.000 0.506 135 E N 0.310 120.386 120.200 -0.206 0.000 2.244 135 E HA 0.152 4.506 4.350 0.006 0.000 0.196 135 E C 2.178 178.646 176.600 -0.221 0.000 0.939 135 E CA 0.175 56.463 56.400 -0.186 0.000 0.884 135 E CB 0.287 29.883 29.700 -0.174 0.000 0.850 135 E HN 0.254 nan 8.360 nan 0.000 0.481 136 R N 0.530 120.833 120.500 -0.328 0.000 2.312 136 R HA 0.170 4.514 4.340 0.006 0.000 0.205 136 R C 0.912 177.096 176.300 -0.194 0.000 0.904 136 R CA 0.429 56.348 56.100 -0.302 0.000 1.052 136 R CB 0.857 30.861 30.300 -0.493 0.000 1.014 136 R HN 0.123 nan 8.270 nan 0.000 0.503 137 G N 1.441 110.141 108.800 -0.166 0.000 2.569 137 G HA2 -0.353 3.611 3.960 0.006 0.000 0.259 137 G HA3 -0.353 3.611 3.960 0.006 0.000 0.259 137 G C -0.112 174.735 174.900 -0.089 0.000 1.263 137 G CA -0.311 44.723 45.100 -0.111 0.000 0.928 137 G HN 0.464 nan 8.290 nan 0.000 0.572 138 A N -0.489 122.288 122.820 -0.072 0.000 2.561 138 A HA 0.487 4.811 4.320 0.006 0.000 0.234 138 A C 0.800 178.353 177.584 -0.053 0.000 1.055 138 A CA 0.812 52.810 52.037 -0.065 0.000 0.756 138 A CB -0.163 18.790 19.000 -0.077 0.000 0.986 138 A HN 1.255 nan 8.150 nan 0.000 0.505 139 L N 1.920 123.126 121.223 -0.029 0.000 2.360 139 L HA 0.289 4.633 4.340 0.006 0.000 0.271 139 L C 0.586 177.426 176.870 -0.050 0.000 1.057 139 L CA -0.599 54.226 54.840 -0.025 0.000 0.803 139 L CB 1.089 43.162 42.059 0.023 0.000 1.207 139 L HN 0.786 nan 8.230 nan 0.000 0.445 140 Q N 1.274 121.024 119.800 -0.083 0.000 2.361 140 Q HA -0.005 4.339 4.340 0.006 0.000 0.276 140 Q C 0.682 176.650 176.000 -0.053 0.000 1.022 140 Q CA -0.084 55.681 55.803 -0.063 0.000 0.898 140 Q CB 1.068 29.771 28.738 -0.059 0.000 1.246 140 Q HN 0.539 nan 8.270 nan 0.000 0.410 141 E N 1.927 122.146 120.200 0.032 0.000 2.097 141 E HA -0.302 4.052 4.350 0.006 0.000 0.196 141 E C 1.652 178.252 176.600 0.000 0.000 1.000 141 E CA 1.419 57.915 56.400 0.160 0.000 0.804 141 E CB 0.033 29.909 29.700 0.293 0.000 0.740 141 E HN 0.705 nan 8.360 nan 0.000 0.454 142 E N 0.913 121.063 120.200 -0.083 0.000 2.097 142 E HA -0.238 4.115 4.350 0.006 0.000 0.196 142 E C 2.192 178.659 176.600 -0.223 0.000 1.000 142 E CA 0.970 57.284 56.400 -0.143 0.000 0.804 142 E CB -0.026 29.660 29.700 -0.024 0.000 0.740 142 E HN 0.126 nan 8.360 nan 0.000 0.454 143 L N 0.803 121.787 121.223 -0.399 0.000 2.056 143 L HA 0.008 4.352 4.340 0.006 0.000 0.207 143 L C 2.289 178.844 176.870 -0.525 0.000 1.078 143 L CA 2.134 56.552 54.840 -0.703 0.000 0.749 143 L CB -0.794 40.616 42.059 -1.082 0.000 0.901 143 L HN 0.175 nan 8.230 nan 0.000 0.433 144 A N -0.593 122.096 122.820 -0.218 0.000 2.019 144 A HA -0.212 4.112 4.320 0.006 0.000 0.219 144 A C 2.522 180.248 177.584 0.237 0.000 1.164 144 A CA 1.617 53.695 52.037 0.068 0.000 0.644 144 A CB -0.605 18.517 19.000 0.203 0.000 0.805 144 A HN 0.493 nan 8.150 nan 0.000 0.449 145 R N -0.633 119.866 120.500 -0.001 0.000 2.066 145 R HA -0.096 4.248 4.340 0.006 0.000 0.232 145 R C 2.621 178.979 176.300 0.097 0.000 1.131 145 R CA 1.557 57.553 56.100 -0.172 0.000 0.955 145 R CB -0.338 29.599 30.300 -0.604 0.000 0.851 145 R HN 0.544 nan 8.270 nan 0.000 0.432 146 S N -0.043 115.666 115.700 0.016 0.000 2.353 146 S HA -0.141 4.333 4.470 0.006 0.000 0.222 146 S C 1.889 176.723 174.600 0.390 0.000 1.035 146 S CA 1.256 59.537 58.200 0.136 0.000 1.025 146 S CB -0.384 62.839 63.200 0.038 0.000 0.902 146 S HN 0.406 nan 8.310 nan 0.000 0.440 147 F N -0.067 119.954 119.950 0.118 0.000 2.075 147 F HA -0.084 4.447 4.527 0.007 0.000 0.297 147 F C 2.246 178.171 175.800 0.208 0.000 1.113 147 F CA 1.187 59.255 58.000 0.113 0.000 1.218 147 F CB -0.485 38.549 39.000 0.057 0.000 0.984 147 F HN 0.283 nan 8.300 nan 0.000 0.472 148 F N 0.540 120.703 119.950 0.356 0.000 2.126 148 F HA -0.295 4.235 4.527 0.006 0.000 0.299 148 F C 2.357 178.315 175.800 0.263 0.000 1.096 148 F CA 1.522 59.691 58.000 0.283 0.000 1.255 148 F CB -0.745 38.469 39.000 0.357 0.000 0.997 148 F HN 0.130 nan 8.300 nan 0.000 0.479 149 W N 1.280 122.691 121.300 0.185 0.000 2.358 149 W HA -0.234 4.431 4.660 0.007 0.000 0.303 149 W C 2.076 178.602 176.519 0.012 0.000 1.208 149 W CA 2.039 59.419 57.345 0.059 0.000 1.274 149 W CB -0.630 28.881 29.460 0.084 0.000 1.138 149 W HN 0.190 nan 8.180 nan 0.000 0.515 150 Q N -0.119 119.828 119.800 0.245 0.000 2.119 150 Q HA -0.182 4.162 4.340 0.006 0.000 0.201 150 Q C 2.184 178.170 176.000 -0.024 0.000 0.972 150 Q CA 1.888 57.764 55.803 0.122 0.000 0.847 150 Q CB -0.436 28.386 28.738 0.140 0.000 0.903 150 Q HN 0.122 nan 8.270 nan 0.000 0.433 151 V N 1.124 120.992 119.914 -0.077 0.000 2.295 151 V HA -0.268 3.856 4.120 0.006 0.000 0.246 151 V C 2.209 178.173 176.094 -0.217 0.000 1.049 151 V CA 1.507 63.719 62.300 -0.146 0.000 1.024 151 V CB -0.500 31.229 31.823 -0.158 0.000 0.648 151 V HN 0.337 nan 8.190 nan 0.000 0.447 152 L N -0.361 120.642 121.223 -0.367 0.000 2.042 152 L HA -0.184 4.160 4.340 0.006 0.000 0.210 152 L C 2.767 179.454 176.870 -0.305 0.000 1.076 152 L CA 1.487 56.114 54.840 -0.355 0.000 0.749 152 L CB -0.593 41.160 42.059 -0.510 0.000 0.893 152 L HN 0.332 nan 8.230 nan 0.000 0.432 153 E N -0.109 119.892 120.200 -0.333 0.000 2.110 153 E HA -0.202 4.152 4.350 0.006 0.000 0.193 153 E C 2.247 178.791 176.600 -0.092 0.000 0.988 153 E CA 1.337 57.591 56.400 -0.244 0.000 0.804 153 E CB -0.170 29.463 29.700 -0.112 0.000 0.745 153 E HN 0.514 nan 8.360 nan 0.000 0.458 154 A N 0.970 123.838 122.820 0.080 0.000 1.855 154 A HA -0.117 4.207 4.320 0.006 0.000 0.215 154 A C 2.613 180.239 177.584 0.071 0.000 1.191 154 A CA 1.387 53.572 52.037 0.247 0.000 0.613 154 A CB -0.713 18.386 19.000 0.165 0.000 0.829 154 A HN 0.129 nan 8.150 nan 0.000 0.442 155 V N 0.194 120.048 119.914 -0.101 0.000 2.392 155 V HA -0.288 3.836 4.120 0.006 0.000 0.249 155 V C 2.620 178.392 176.094 -0.537 0.000 1.059 155 V CA 2.268 64.417 62.300 -0.252 0.000 1.051 155 V CB -0.909 30.778 31.823 -0.227 0.000 0.658 155 V HN 0.500 nan 8.190 nan 0.000 0.455 156 R N -0.762 119.418 120.500 -0.534 0.000 2.081 156 R HA -0.189 4.154 4.340 0.006 0.000 0.235 156 R C 2.365 178.458 176.300 -0.346 0.000 1.131 156 R CA 1.795 57.540 56.100 -0.592 0.000 0.960 156 R CB -0.522 29.510 30.300 -0.446 0.000 0.856 156 R HN 0.677 nan 8.270 nan 0.000 0.436 157 H N 0.258 119.131 119.070 -0.328 0.000 2.319 157 H HA -0.143 4.417 4.556 0.006 0.000 0.299 157 H C 1.958 177.227 175.328 -0.097 0.000 1.092 157 H CA 2.042 57.928 56.048 -0.270 0.000 1.302 157 H CB -0.386 29.182 29.762 -0.323 0.000 1.373 157 H HN 0.155 nan 8.280 nan 0.000 0.497 158 C N 0.413 119.634 119.300 -0.132 0.000 2.413 158 C HA -0.153 4.310 4.460 0.006 0.000 0.278 158 C C 2.621 177.616 174.990 0.008 0.000 1.224 158 C CA 1.259 60.261 59.018 -0.025 0.000 1.732 158 C CB -1.200 26.681 27.740 0.235 0.000 2.050 158 C HN 0.706 nan 8.230 nan 0.000 0.463 159 H N 0.659 119.619 119.070 -0.184 0.000 2.353 159 H HA -0.126 4.434 4.556 0.007 0.000 0.298 159 H C 1.953 177.174 175.328 -0.179 0.000 1.103 159 H CA 1.978 57.920 56.048 -0.177 0.000 1.293 159 H CB -0.798 28.800 29.762 -0.273 0.000 1.372 159 H HN 0.460 nan 8.280 nan 0.000 0.501 160 N N -0.228 118.415 118.700 -0.095 0.000 2.272 160 N HA -0.116 4.628 4.740 0.006 0.000 0.185 160 N C 0.922 176.342 175.510 -0.150 0.000 1.014 160 N CA 1.065 54.033 53.050 -0.136 0.000 0.870 160 N CB -0.185 38.192 38.487 -0.184 0.000 0.975 160 N HN 0.264 nan 8.380 nan 0.000 0.433 161 C N -0.873 118.306 119.300 -0.203 0.000 2.673 161 C HA 0.478 4.942 4.460 0.006 0.000 0.274 161 C C 1.462 176.389 174.990 -0.105 0.000 1.276 161 C CA 0.164 59.076 59.018 -0.176 0.000 1.701 161 C CB -1.035 26.549 27.740 -0.259 0.000 1.836 161 C HN 0.629 nan 8.230 nan 0.000 0.596 162 G N 0.638 109.391 108.800 -0.078 0.000 2.143 162 G HA2 -0.197 3.767 3.960 0.006 0.000 0.249 162 G HA3 -0.197 3.767 3.960 0.006 0.000 0.249 162 G C -0.057 174.818 174.900 -0.042 0.000 0.981 162 G CA 0.352 45.418 45.100 -0.057 0.000 0.665 162 G HN 0.406 nan 8.290 nan 0.000 0.528 163 V N 0.660 120.559 119.914 -0.024 0.000 2.459 163 V HA 0.751 4.875 4.120 0.006 0.000 0.295 163 V C 0.031 176.167 176.094 0.071 0.000 1.029 163 V CA -0.897 61.422 62.300 0.032 0.000 0.874 163 V CB 1.802 33.668 31.823 0.071 0.000 0.985 163 V HN 0.403 nan 8.190 nan 0.000 0.438 164 L N 3.801 125.048 121.223 0.040 0.000 2.305 164 L HA 0.485 4.828 4.340 0.006 0.000 0.284 164 L C 1.126 178.034 176.870 0.063 0.000 1.013 164 L CA 0.107 54.954 54.840 0.011 0.000 0.819 164 L CB 1.133 43.131 42.059 -0.101 0.000 1.227 164 L HN 0.720 nan 8.230 nan 0.000 0.417 165 H N 4.635 123.714 119.070 0.014 0.000 2.326 165 H HA -0.014 4.546 4.556 0.007 0.000 0.301 165 H C 0.624 175.845 175.328 -0.180 0.000 1.081 165 H CA 1.938 57.895 56.048 -0.152 0.000 1.334 165 H CB 0.529 30.134 29.762 -0.261 0.000 1.385 165 H HN 0.730 nan 8.280 nan 0.000 0.504 166 R N -0.444 120.084 120.500 0.047 0.000 3.977 166 R HA -0.204 4.140 4.340 0.006 0.000 0.428 166 R C -0.454 175.848 176.300 0.003 0.000 1.079 166 R CA 1.238 57.330 56.100 -0.013 0.000 1.269 166 R CB -1.567 28.648 30.300 -0.140 0.000 1.856 166 R HN 0.374 nan 8.270 nan 0.000 0.551 167 D N 0.130 120.629 120.400 0.165 0.000 3.007 167 D HA 0.249 4.893 4.640 0.006 0.000 0.363 167 D C -0.357 175.922 176.300 -0.037 0.000 1.474 167 D CA -0.291 53.721 54.000 0.020 0.000 0.767 167 D CB 0.319 41.029 40.800 -0.150 0.000 1.227 167 D HN 0.161 nan 8.370 nan 0.000 0.471 168 I N 2.235 122.734 120.570 -0.119 0.000 2.587 168 I HA 0.130 4.303 4.170 0.006 0.000 0.284 168 I C 0.448 176.369 176.117 -0.326 0.000 1.134 168 I CA 0.647 61.758 61.300 -0.315 0.000 1.410 168 I CB 0.157 38.053 38.000 -0.173 0.000 1.392 168 I HN 0.120 nan 8.210 nan 0.000 0.545 169 K N 3.046 123.229 120.400 -0.361 0.000 2.685 169 K HA 0.197 4.521 4.320 0.006 0.000 0.290 169 K C -0.218 176.289 176.600 -0.155 0.000 1.018 169 K CA -0.821 55.198 56.287 -0.446 0.000 0.860 169 K CB 0.668 32.485 32.500 -1.137 0.000 1.498 169 K HN 0.342 nan 8.250 nan 0.000 0.390 170 D N 0.791 121.215 120.400 0.040 0.000 2.172 170 D HA -0.267 4.377 4.640 0.006 0.000 0.196 170 D C 1.020 177.374 176.300 0.091 0.000 0.999 170 D CA 1.770 55.847 54.000 0.128 0.000 0.856 170 D CB -0.169 40.803 40.800 0.286 0.000 0.934 170 D HN 0.684 nan 8.370 nan 0.000 0.453 171 E N -0.388 119.831 120.200 0.032 0.000 2.150 171 E HA -0.065 4.289 4.350 0.006 0.000 0.193 171 E C 0.745 177.313 176.600 -0.053 0.000 0.985 171 E CA 0.632 57.022 56.400 -0.017 0.000 0.814 171 E CB -0.035 29.584 29.700 -0.136 0.000 0.752 171 E HN 0.281 nan 8.360 nan 0.000 0.466 172 N N 0.300 118.938 118.700 -0.103 0.000 2.295 172 N HA 0.154 4.898 4.740 0.006 0.000 0.221 172 N C -0.587 174.848 175.510 -0.126 0.000 1.129 172 N CA 0.333 53.317 53.050 -0.110 0.000 0.836 172 N CB 0.614 39.022 38.487 -0.132 0.000 1.040 172 N HN 0.099 nan 8.380 nan 0.000 0.494 173 I N 1.098 121.608 120.570 -0.099 0.000 2.418 173 I HA 0.235 4.409 4.170 0.006 0.000 0.287 173 I C -0.846 175.204 176.117 -0.111 0.000 1.008 173 I CA -0.794 60.433 61.300 -0.122 0.000 1.104 173 I CB 1.855 39.774 38.000 -0.134 0.000 1.264 173 I HN -0.299 nan 8.210 nan 0.000 0.438 174 L N 7.244 128.394 121.223 -0.122 0.000 2.334 174 L HA 0.546 4.889 4.340 0.006 0.000 0.275 174 L C -0.237 176.519 176.870 -0.189 0.000 1.036 174 L CA -0.405 54.367 54.840 -0.114 0.000 0.807 174 L CB 1.566 43.581 42.059 -0.073 0.000 1.231 174 L HN 0.371 nan 8.230 nan 0.000 0.438 175 I N 2.414 122.872 120.570 -0.187 0.000 2.355 175 I HA 0.192 4.366 4.170 0.006 0.000 0.288 175 I C -0.464 175.571 176.117 -0.137 0.000 0.999 175 I CA -0.709 60.437 61.300 -0.256 0.000 1.163 175 I CB 1.551 39.342 38.000 -0.349 0.000 1.316 175 I HN 0.454 nan 8.210 nan 0.000 0.454 176 D N 7.500 127.827 120.400 -0.123 0.000 2.435 176 D HA 0.138 4.782 4.640 0.006 0.000 0.230 176 D C 1.102 177.379 176.300 -0.037 0.000 1.215 176 D CA -0.059 53.904 54.000 -0.061 0.000 0.947 176 D CB 0.810 41.573 40.800 -0.061 0.000 1.048 176 D HN 0.473 nan 8.370 nan 0.000 0.512 177 L N 2.907 124.127 121.223 -0.005 0.000 2.129 177 L HA -0.215 4.129 4.340 0.006 0.000 0.212 177 L C 1.957 178.855 176.870 0.047 0.000 1.087 177 L CA 1.049 55.908 54.840 0.031 0.000 0.757 177 L CB -0.402 41.702 42.059 0.075 0.000 0.896 177 L HN 0.424 nan 8.230 nan 0.000 0.434 178 N N -0.144 118.598 118.700 0.070 0.000 2.173 178 N HA -0.091 4.652 4.740 0.006 0.000 0.184 178 N C 1.620 177.182 175.510 0.087 0.000 1.025 178 N CA 0.743 53.871 53.050 0.130 0.000 0.852 178 N CB 0.075 38.626 38.487 0.106 0.000 0.998 178 N HN 0.362 nan 8.380 nan 0.000 0.427 179 R N 0.350 120.872 120.500 0.036 0.000 2.300 179 R HA 0.185 4.529 4.340 0.006 0.000 0.199 179 R C 0.758 177.060 176.300 0.004 0.000 0.920 179 R CA 0.468 56.580 56.100 0.021 0.000 1.046 179 R CB 0.304 30.608 30.300 0.006 0.000 0.984 179 R HN 0.131 nan 8.270 nan 0.000 0.493 180 G N 2.304 111.100 108.800 -0.007 0.000 2.273 180 G HA2 -0.300 3.664 3.960 0.006 0.000 0.280 180 G HA3 -0.300 3.664 3.960 0.006 0.000 0.280 180 G C -0.514 174.390 174.900 0.007 0.000 1.047 180 G CA 0.281 45.392 45.100 0.018 0.000 0.869 180 G HN 0.473 nan 8.290 nan 0.000 0.502 181 E N -0.645 119.522 120.200 -0.056 0.000 2.183 181 E HA 0.635 4.989 4.350 0.006 0.000 0.271 181 E C 0.495 176.990 176.600 -0.175 0.000 0.919 181 E CA -0.876 55.469 56.400 -0.092 0.000 0.781 181 E CB 1.675 31.319 29.700 -0.093 0.000 1.140 181 E HN 0.270 nan 8.360 nan 0.000 0.402 182 L N 2.193 123.290 121.223 -0.210 0.000 2.360 182 L HA 0.507 4.850 4.340 0.006 0.000 0.271 182 L C 0.022 176.772 176.870 -0.200 0.000 1.057 182 L CA -0.708 53.972 54.840 -0.267 0.000 0.803 182 L CB 0.852 42.715 42.059 -0.326 0.000 1.207 182 L HN 0.355 nan 8.230 nan 0.000 0.445 183 K N 2.367 122.662 120.400 -0.174 0.000 2.482 183 K HA 0.448 4.772 4.320 0.006 0.000 0.251 183 K C -1.421 175.127 176.600 -0.087 0.000 0.936 183 K CA -0.901 55.310 56.287 -0.126 0.000 0.791 183 K CB 2.619 35.058 32.500 -0.102 0.000 1.213 183 K HN 0.265 nan 8.250 nan 0.000 0.428 184 L N 5.255 126.454 121.223 -0.040 0.000 2.349 184 L HA 0.468 4.812 4.340 0.006 0.000 0.275 184 L C 0.097 177.007 176.870 0.066 0.000 1.115 184 L CA 0.061 54.867 54.840 -0.057 0.000 0.820 184 L CB 0.384 42.409 42.059 -0.057 0.000 1.135 184 L HN 0.669 nan 8.230 nan 0.000 0.445 185 I N -0.293 120.285 120.570 0.014 0.000 3.174 185 I HA 0.560 4.734 4.170 0.006 0.000 0.313 185 I C -0.661 175.506 176.117 0.083 0.000 1.155 185 I CA -0.957 60.413 61.300 0.116 0.000 0.977 185 I CB 2.071 40.103 38.000 0.054 0.000 1.248 185 I HN 0.504 nan 8.210 nan 0.000 0.453 186 D N 1.875 122.350 120.400 0.125 0.000 3.830 186 D HA -0.209 4.435 4.640 0.006 0.000 0.247 186 D C -0.843 175.322 176.300 -0.225 0.000 1.073 186 D CA 0.604 54.611 54.000 0.012 0.000 1.116 186 D CB -0.817 39.957 40.800 -0.044 0.000 0.909 186 D HN 0.560 nan 8.370 nan 0.000 0.418 187 F N 0.612 120.419 119.950 -0.239 0.000 2.663 187 F HA 0.369 4.899 4.527 0.006 0.000 0.299 187 F C 2.322 177.905 175.800 -0.361 0.000 1.143 187 F CA 0.248 58.005 58.000 -0.405 0.000 1.387 187 F CB 0.316 39.161 39.000 -0.257 0.000 1.019 187 F HN 0.388 nan 8.300 nan 0.000 0.523 188 G N -0.670 108.012 108.800 -0.197 0.000 2.498 188 G HA2 -0.185 3.779 3.960 0.006 0.000 0.219 188 G HA3 -0.185 3.779 3.960 0.006 0.000 0.219 188 G C 1.452 176.085 174.900 -0.445 0.000 1.119 188 G CA 0.963 45.917 45.100 -0.243 0.000 0.766 188 G HN 0.348 nan 8.290 nan 0.000 0.552 189 S N -0.164 115.247 115.700 -0.481 0.000 2.578 189 S HA 0.384 4.858 4.470 0.006 0.000 0.231 189 S C 1.437 175.807 174.600 -0.384 0.000 0.994 189 S CA -0.146 57.749 58.200 -0.509 0.000 0.956 189 S CB 0.792 63.642 63.200 -0.584 0.000 0.870 189 S HN 0.549 nan 8.310 nan 0.000 0.494 190 G N 1.538 110.144 108.800 -0.325 0.000 2.529 190 G HA2 0.635 4.599 3.960 0.006 0.000 0.277 190 G HA3 0.635 4.599 3.960 0.006 0.000 0.277 190 G C -0.215 174.611 174.900 -0.122 0.000 1.383 190 G CA 0.216 45.189 45.100 -0.212 0.000 1.050 190 G HN 0.703 nan 8.290 nan 0.000 0.526 191 A N -2.320 120.469 122.820 -0.051 0.000 2.522 191 A HA 0.473 4.797 4.320 0.006 0.000 0.294 191 A C -0.651 176.953 177.584 0.034 0.000 1.001 191 A CA -0.815 51.225 52.037 0.005 0.000 0.642 191 A CB 0.001 19.040 19.000 0.066 0.000 1.326 191 A HN 0.795 nan 8.150 nan 0.000 0.435 192 L N 0.969 122.218 121.223 0.044 0.000 2.483 192 L HA 0.253 4.597 4.340 0.006 0.000 0.276 192 L C 0.298 177.214 176.870 0.078 0.000 1.213 192 L CA -0.419 54.439 54.840 0.029 0.000 0.843 192 L CB 0.318 42.382 42.059 0.008 0.000 1.107 192 L HN 0.725 nan 8.230 nan 0.000 0.487 193 L N 4.144 125.386 121.223 0.032 0.000 2.371 193 L HA 0.338 4.682 4.340 0.006 0.000 0.272 193 L C -0.062 176.832 176.870 0.039 0.000 1.124 193 L CA 0.315 55.180 54.840 0.042 0.000 0.816 193 L CB 0.549 42.563 42.059 -0.075 0.000 1.129 193 L HN 0.673 nan 8.230 nan 0.000 0.448 194 K N 1.721 122.163 120.400 0.070 0.000 2.522 194 K HA 0.465 4.789 4.320 0.006 0.000 0.275 194 K C -0.826 175.765 176.600 -0.014 0.000 1.006 194 K CA -0.832 55.429 56.287 -0.044 0.000 0.890 194 K CB 1.339 33.721 32.500 -0.197 0.000 1.475 194 K HN 0.366 nan 8.250 nan 0.000 0.441 195 D N 0.853 121.238 120.400 -0.024 0.000 2.355 195 D HA -0.023 4.621 4.640 0.006 0.000 0.206 195 D C 0.369 176.709 176.300 0.068 0.000 1.010 195 D CA 0.825 54.855 54.000 0.051 0.000 0.875 195 D CB 0.375 41.200 40.800 0.042 0.000 0.966 195 D HN 0.749 nan 8.370 nan 0.000 0.512 196 T N -1.000 113.502 114.554 -0.087 0.000 2.816 196 T HA 0.278 4.632 4.350 0.006 0.000 0.282 196 T C 0.694 175.139 174.700 -0.426 0.000 0.993 196 T CA -0.786 61.231 62.100 -0.138 0.000 0.994 196 T CB 1.909 70.676 68.868 -0.168 0.000 1.025 196 T HN -0.174 nan 8.240 nan 0.000 0.529 197 V N 1.291 120.910 119.914 -0.491 0.000 2.963 197 V HA 0.236 4.360 4.120 0.006 0.000 0.306 197 V C -1.046 174.675 176.094 -0.621 0.000 1.077 197 V CA -0.295 61.547 62.300 -0.762 0.000 1.124 197 V CB -0.197 31.395 31.823 -0.386 0.000 0.987 197 V HN 0.779 nan 8.190 nan 0.000 0.487 198 Y N 3.186 123.108 120.300 -0.630 0.000 2.360 198 Y HA 0.413 4.966 4.550 0.006 0.000 0.337 198 Y C 1.209 176.873 175.900 -0.393 0.000 1.039 198 Y CA 0.046 57.792 58.100 -0.590 0.000 1.109 198 Y CB 2.051 39.873 38.460 -1.063 0.000 1.201 198 Y HN 0.743 nan 8.280 nan 0.000 0.458 199 T N -3.191 111.382 114.554 0.032 0.000 3.040 199 T HA 0.114 4.468 4.350 0.006 0.000 0.266 199 T C -0.258 174.668 174.700 0.377 0.000 1.005 199 T CA -0.302 61.922 62.100 0.207 0.000 0.906 199 T CB -0.086 68.863 68.868 0.134 0.000 1.082 199 T HN 0.614 nan 8.240 nan 0.000 0.531 200 D N 0.438 121.014 120.400 0.293 0.000 2.340 200 D HA 0.560 5.204 4.640 0.006 0.000 0.240 200 D C -1.195 175.200 176.300 0.158 0.000 1.001 200 D CA -0.991 53.170 54.000 0.267 0.000 0.888 200 D CB 2.276 43.173 40.800 0.162 0.000 1.310 200 D HN 0.219 nan 8.370 nan 0.000 0.474 201 F N 0.314 120.090 119.950 -0.289 0.000 2.652 201 F HA 0.245 4.775 4.527 0.006 0.000 0.320 201 F C -1.703 173.833 175.800 -0.440 0.000 1.115 201 F CA -0.622 56.996 58.000 -0.637 0.000 1.053 201 F CB 2.143 40.116 39.000 -1.712 0.000 1.297 201 F HN 0.345 nan 8.300 nan 0.000 0.471 202 D N 3.512 123.234 120.400 -1.130 0.000 2.760 202 D HA 0.318 4.962 4.640 0.006 0.000 0.314 202 D C 0.344 175.997 176.300 -1.079 0.000 1.464 202 D CA 0.300 53.787 54.000 -0.856 0.000 0.797 202 D CB 0.408 40.904 40.800 -0.506 0.000 1.149 202 D HN 0.718 nan 8.370 nan 0.000 0.455 203 G N -1.006 106.595 108.800 -1.998 0.000 2.543 203 G HA2 0.369 4.332 3.960 0.006 0.000 0.267 203 G HA3 0.369 4.332 3.960 0.006 0.000 0.267 203 G C -0.097 174.483 174.900 -0.532 0.000 1.406 203 G CA -0.466 43.949 45.100 -1.142 0.000 1.048 203 G HN 0.149 nan 8.290 nan 0.000 0.548 204 T N 0.442 114.928 114.554 -0.114 0.000 2.779 204 T HA 0.155 4.509 4.350 0.006 0.000 0.296 204 T C 1.561 176.451 174.700 0.316 0.000 0.938 204 T CA -0.201 61.945 62.100 0.077 0.000 1.119 204 T CB 1.502 70.389 68.868 0.032 0.000 0.891 204 T HN 0.526 nan 8.240 nan 0.000 0.526 205 R N 2.682 123.357 120.500 0.291 0.000 2.083 205 R HA -0.123 4.221 4.340 0.006 0.000 0.237 205 R C 2.261 178.735 176.300 0.290 0.000 1.137 205 R CA 1.909 58.207 56.100 0.330 0.000 0.951 205 R CB -0.561 29.902 30.300 0.272 0.000 0.851 205 R HN 0.657 nan 8.270 nan 0.000 0.434 206 V N -1.899 118.185 119.914 0.285 0.000 3.186 206 V HA -0.151 3.973 4.120 0.006 0.000 0.270 206 V C 1.025 177.261 176.094 0.236 0.000 1.149 206 V CA 1.342 63.787 62.300 0.242 0.000 1.160 206 V CB -0.804 31.126 31.823 0.178 0.000 0.758 206 V HN 0.273 nan 8.190 nan 0.000 0.516 207 Y N 1.320 121.743 120.300 0.206 0.000 2.467 207 Y HA 0.374 4.928 4.550 0.006 0.000 0.250 207 Y C 1.754 177.804 175.900 0.251 0.000 1.155 207 Y CA -0.066 58.177 58.100 0.238 0.000 1.249 207 Y CB 0.072 38.627 38.460 0.158 0.000 1.146 207 Y HN 0.419 nan 8.280 nan 0.000 0.524 208 S N 2.276 118.093 115.700 0.195 0.000 2.592 208 S HA 0.318 4.792 4.470 0.006 0.000 0.271 208 S C -2.567 171.813 174.600 -0.367 0.000 1.326 208 S CA -1.361 56.682 58.200 -0.261 0.000 1.024 208 S CB 1.232 64.134 63.200 -0.497 0.000 0.921 208 S HN -0.007 nan 8.310 nan 0.000 0.527 209 P HA 0.335 nan 4.420 nan 0.000 0.278 209 P C -2.278 174.505 177.300 -0.861 0.000 1.258 209 P CA -1.810 60.470 63.100 -1.368 0.000 0.811 209 P CB 0.273 31.446 31.700 -0.877 0.000 1.063 210 P HA -0.220 nan 4.420 nan 0.000 0.216 210 P C 1.600 178.667 177.300 -0.389 0.000 1.154 210 P CA 1.854 64.608 63.100 -0.577 0.000 0.865 210 P CB -0.218 31.175 31.700 -0.511 0.000 0.789 211 E N -0.814 119.226 120.200 -0.265 0.000 2.204 211 E HA -0.217 4.136 4.350 0.006 0.000 0.195 211 E C 2.070 178.664 176.600 -0.009 0.000 0.990 211 E CA 1.101 57.463 56.400 -0.063 0.000 0.821 211 E CB -1.506 28.283 29.700 0.148 0.000 0.750 211 E HN 0.501 nan 8.360 nan 0.000 0.477 212 W N 1.820 122.985 121.300 -0.224 0.000 2.441 212 W HA -0.068 4.595 4.660 0.005 0.000 0.302 212 W C 1.744 178.186 176.519 -0.128 0.000 1.191 212 W CA 0.447 57.683 57.345 -0.183 0.000 1.327 212 W CB 0.003 29.167 29.460 -0.493 0.000 1.128 212 W HN -0.102 nan 8.180 nan 0.000 0.522 213 I N 1.625 121.993 120.570 -0.337 0.000 2.264 213 I HA -0.280 3.894 4.170 0.006 0.000 0.248 213 I C 2.416 178.304 176.117 -0.381 0.000 1.111 213 I CA 1.617 62.703 61.300 -0.355 0.000 1.382 213 I CB -1.164 36.697 38.000 -0.232 0.000 1.060 213 I HN 0.113 nan 8.210 nan 0.000 0.418 214 R N -0.318 119.891 120.500 -0.485 0.000 2.055 214 R HA -0.044 4.299 4.340 0.006 0.000 0.221 214 R C 1.897 177.863 176.300 -0.557 0.000 1.154 214 R CA 1.046 56.758 56.100 -0.646 0.000 0.975 214 R CB -0.246 29.399 30.300 -1.092 0.000 0.869 214 R HN 0.286 nan 8.270 nan 0.000 0.437 215 Y N -0.724 119.514 120.300 -0.104 0.000 2.458 215 Y HA 0.260 4.814 4.550 0.005 0.000 0.256 215 Y C -0.018 175.869 175.900 -0.022 0.000 1.159 215 Y CA -0.358 57.700 58.100 -0.070 0.000 1.261 215 Y CB -0.488 37.963 38.460 -0.015 0.000 1.119 215 Y HN 0.175 nan 8.280 nan 0.000 0.524 216 H N 0.282 119.193 119.070 -0.264 0.000 2.791 216 H HA -0.172 4.387 4.556 0.006 0.000 0.302 216 H C -0.233 175.206 175.328 0.184 0.000 1.198 216 H CA 0.447 56.231 56.048 -0.439 0.000 1.145 216 H CB -0.741 28.730 29.762 -0.485 0.000 1.385 216 H HN 0.403 nan 8.280 nan 0.000 0.409 217 R N 0.106 120.850 120.500 0.406 0.000 2.771 217 R HA 0.586 4.930 4.340 0.006 0.000 0.274 217 R C -1.135 175.433 176.300 0.447 0.000 0.987 217 R CA -0.665 55.645 56.100 0.350 0.000 0.908 217 R CB 2.329 32.769 30.300 0.233 0.000 1.213 217 R HN 0.217 nan 8.270 nan 0.000 0.468 218 Y N -2.210 118.222 120.300 0.219 0.000 2.732 218 Y HA 0.464 5.018 4.550 0.006 0.000 0.342 218 Y C -1.731 174.261 175.900 0.152 0.000 1.203 218 Y CA -1.323 56.899 58.100 0.204 0.000 1.092 218 Y CB 0.946 39.467 38.460 0.102 0.000 1.345 218 Y HN 0.536 nan 8.280 nan 0.000 0.458 219 H N 0.526 119.790 119.070 0.322 0.000 2.524 219 H HA 0.527 5.087 4.556 0.007 0.000 0.353 219 H C 0.917 176.459 175.328 0.357 0.000 1.136 219 H CA -0.028 56.193 56.048 0.288 0.000 1.193 219 H CB 2.155 32.027 29.762 0.184 0.000 1.558 219 H HN 1.040 nan 8.280 nan 0.000 0.515 220 G N 2.067 111.115 108.800 0.413 0.000 2.719 220 G HA2 -0.354 3.610 3.960 0.006 0.000 0.219 220 G HA3 -0.354 3.610 3.960 0.006 0.000 0.219 220 G C 1.494 176.541 174.900 0.245 0.000 1.234 220 G CA 1.080 46.316 45.100 0.227 0.000 0.788 220 G HN 0.610 nan 8.290 nan 0.000 0.619 221 R N 0.589 121.252 120.500 0.273 0.000 2.083 221 R HA -0.091 4.253 4.340 0.006 0.000 0.237 221 R C 3.173 179.666 176.300 0.322 0.000 1.137 221 R CA 1.849 58.194 56.100 0.408 0.000 0.951 221 R CB -0.522 30.014 30.300 0.392 0.000 0.851 221 R HN 0.565 nan 8.270 nan 0.000 0.434 222 S N 0.787 116.641 115.700 0.256 0.000 2.383 222 S HA -0.058 4.415 4.470 0.006 0.000 0.227 222 S C 2.279 177.001 174.600 0.204 0.000 1.026 222 S CA 0.860 59.177 58.200 0.195 0.000 0.981 222 S CB -0.203 63.109 63.200 0.187 0.000 0.818 222 S HN 0.376 nan 8.310 nan 0.000 0.472 223 A N 2.193 125.143 122.820 0.217 0.000 1.933 223 A HA 0.312 4.635 4.320 0.006 0.000 0.218 223 A C 2.529 180.202 177.584 0.150 0.000 1.175 223 A CA 1.694 53.798 52.037 0.113 0.000 0.628 223 A CB -1.453 17.537 19.000 -0.016 0.000 0.814 223 A HN 0.825 nan 8.150 nan 0.000 0.444 224 A N -0.474 122.466 122.820 0.199 0.000 1.877 224 A HA -0.034 4.290 4.320 0.006 0.000 0.216 224 A C 2.207 179.880 177.584 0.148 0.000 1.186 224 A CA 1.814 53.989 52.037 0.230 0.000 0.620 224 A CB -1.054 18.209 19.000 0.439 0.000 0.822 224 A HN 0.416 nan 8.150 nan 0.000 0.443 225 V N -0.855 119.091 119.914 0.054 0.000 2.392 225 V HA -0.272 3.852 4.120 0.006 0.000 0.249 225 V C 2.271 178.377 176.094 0.021 0.000 1.059 225 V CA 1.871 64.101 62.300 -0.117 0.000 1.051 225 V CB -0.922 30.770 31.823 -0.219 0.000 0.658 225 V HN 0.866 nan 8.190 nan 0.000 0.455 226 W N 1.599 122.880 121.300 -0.033 0.000 2.358 226 W HA -0.215 4.449 4.660 0.007 0.000 0.303 226 W C 2.679 179.210 176.519 0.021 0.000 1.208 226 W CA 2.277 59.617 57.345 -0.008 0.000 1.274 226 W CB -0.515 28.943 29.460 -0.003 0.000 1.138 226 W HN 0.509 nan 8.180 nan 0.000 0.515 227 S N 0.752 116.621 115.700 0.281 0.000 2.423 227 S HA -0.185 4.289 4.470 0.006 0.000 0.231 227 S C 2.075 176.774 174.600 0.164 0.000 1.014 227 S CA 1.263 59.627 58.200 0.273 0.000 0.965 227 S CB -1.012 62.390 63.200 0.337 0.000 0.785 227 S HN 0.332 nan 8.310 nan 0.000 0.495 228 L N 1.320 122.606 121.223 0.104 0.000 2.141 228 L HA 0.055 4.398 4.340 0.006 0.000 0.209 228 L C 2.924 179.879 176.870 0.142 0.000 1.094 228 L CA 1.047 55.983 54.840 0.159 0.000 0.763 228 L CB -1.071 41.031 42.059 0.072 0.000 0.908 228 L HN 0.531 nan 8.230 nan 0.000 0.437 229 G N 0.250 109.000 108.800 -0.083 0.000 2.408 229 G HA2 -0.181 3.783 3.960 0.006 0.000 0.217 229 G HA3 -0.181 3.783 3.960 0.006 0.000 0.217 229 G C 1.519 176.232 174.900 -0.311 0.000 1.150 229 G CA 0.285 45.234 45.100 -0.251 0.000 0.776 229 G HN 0.141 nan 8.290 nan 0.000 0.542 230 I N 0.483 120.835 120.570 -0.364 0.000 2.252 230 I HA -0.053 4.121 4.170 0.006 0.000 0.245 230 I C 2.618 178.637 176.117 -0.163 0.000 1.102 230 I CA 0.664 61.713 61.300 -0.419 0.000 1.385 230 I CB -1.036 36.603 38.000 -0.601 0.000 1.064 230 I HN 0.154 nan 8.210 nan 0.000 0.414 231 L N 0.880 122.145 121.223 0.070 0.000 1.989 231 L HA -0.190 4.153 4.340 0.006 0.000 0.211 231 L C 2.440 179.383 176.870 0.120 0.000 1.071 231 L CA 1.727 56.701 54.840 0.223 0.000 0.749 231 L CB -0.803 41.446 42.059 0.316 0.000 0.890 231 L HN 0.105 nan 8.230 nan 0.000 0.431 232 L N -1.643 119.585 121.223 0.009 0.000 1.990 232 L HA -0.311 4.033 4.340 0.006 0.000 0.213 232 L C 2.592 179.345 176.870 -0.196 0.000 1.072 232 L CA 2.061 56.741 54.840 -0.266 0.000 0.755 232 L CB -0.567 41.041 42.059 -0.752 0.000 0.889 232 L HN 0.457 nan 8.230 nan 0.000 0.432 233 Y N 0.918 121.051 120.300 -0.279 0.000 2.151 233 Y HA -0.374 4.180 4.550 0.007 0.000 0.284 233 Y C 2.294 178.082 175.900 -0.185 0.000 1.166 233 Y CA 2.238 60.179 58.100 -0.264 0.000 1.163 233 Y CB -0.357 37.855 38.460 -0.414 0.000 0.974 233 Y HN 0.383 nan 8.280 nan 0.000 0.511 234 D N -0.390 120.043 120.400 0.055 0.000 2.123 234 D HA -0.237 4.406 4.640 0.006 0.000 0.196 234 D C 2.126 178.431 176.300 0.008 0.000 0.992 234 D CA 2.038 56.077 54.000 0.065 0.000 0.833 234 D CB -0.253 40.625 40.800 0.130 0.000 0.954 234 D HN 0.454 nan 8.370 nan 0.000 0.455 235 M N -0.340 119.273 119.600 0.022 0.000 2.117 235 M HA -0.122 4.362 4.480 0.006 0.000 0.262 235 M C 2.266 178.545 176.300 -0.034 0.000 1.065 235 M CA 1.369 56.699 55.300 0.050 0.000 1.114 235 M CB -0.122 32.547 32.600 0.115 0.000 1.361 235 M HN 0.121 nan 8.290 nan 0.000 0.408 236 V N -4.293 115.538 119.914 -0.138 0.000 3.129 236 V HA -0.055 4.069 4.120 0.006 0.000 0.259 236 V C 1.559 177.519 176.094 -0.225 0.000 1.116 236 V CA 0.847 63.043 62.300 -0.173 0.000 1.127 236 V CB -0.694 30.992 31.823 -0.228 0.000 0.742 236 V HN 0.527 nan 8.190 nan 0.000 0.474 237 C N 0.715 119.818 119.300 -0.328 0.000 3.019 237 C HA 0.688 5.151 4.460 0.006 0.000 0.295 237 C C 2.102 176.998 174.990 -0.157 0.000 1.256 237 C CA 0.366 59.191 59.018 -0.321 0.000 1.706 237 C CB -0.290 27.046 27.740 -0.672 0.000 2.153 237 C HN 0.939 nan 8.230 nan 0.000 0.618 238 G N 1.099 109.834 108.800 -0.109 0.000 2.176 238 G HA2 -0.152 3.812 3.960 0.006 0.000 0.253 238 G HA3 -0.152 3.812 3.960 0.006 0.000 0.253 238 G C -0.435 174.455 174.900 -0.016 0.000 0.979 238 G CA 0.663 45.731 45.100 -0.054 0.000 0.641 238 G HN 0.501 nan 8.290 nan 0.000 0.530 239 D N -0.803 119.610 120.400 0.021 0.000 2.683 239 D HA 0.401 5.045 4.640 0.006 0.000 0.246 239 D C 0.609 176.991 176.300 0.137 0.000 1.238 239 D CA -0.166 53.879 54.000 0.075 0.000 0.759 239 D CB 1.028 41.867 40.800 0.065 0.000 1.349 239 D HN 0.683 nan 8.370 nan 0.000 0.426 240 I N -0.465 120.136 120.570 0.051 0.000 2.882 240 I HA 0.369 4.542 4.170 0.006 0.000 0.286 240 I C -1.468 174.470 176.117 -0.299 0.000 1.139 240 I CA -1.153 60.077 61.300 -0.117 0.000 1.379 240 I CB 0.793 38.671 38.000 -0.205 0.000 1.410 240 I HN 0.196 nan 8.210 nan 0.000 0.594 241 P HA 0.073 nan 4.420 nan 0.000 0.222 241 P C -0.083 176.743 177.300 -0.789 0.000 1.157 241 P CA 1.026 63.339 63.100 -1.312 0.000 0.816 241 P CB 0.199 30.494 31.700 -2.342 0.000 0.813 242 F N -0.252 119.500 119.950 -0.329 0.000 2.495 242 F HA 0.448 4.979 4.527 0.006 0.000 0.327 242 F C 1.464 177.167 175.800 -0.163 0.000 1.103 242 F CA -1.104 56.774 58.000 -0.204 0.000 0.949 242 F CB 1.549 40.484 39.000 -0.108 0.000 1.142 242 F HN -0.246 nan 8.300 nan 0.000 0.457 243 E N 0.319 120.517 120.200 -0.003 0.000 2.391 243 E HA 0.154 4.507 4.350 0.006 0.000 0.206 243 E C -0.582 176.008 176.600 -0.016 0.000 0.851 243 E CA 0.563 56.894 56.400 -0.114 0.000 1.059 243 E CB 0.345 29.830 29.700 -0.358 0.000 1.065 243 E HN 0.722 nan 8.360 nan 0.000 0.512 244 H N -0.200 118.907 119.070 0.062 0.000 2.621 244 H HA 0.236 4.796 4.556 0.007 0.000 0.360 244 H C -0.043 175.278 175.328 -0.011 0.000 1.163 244 H CA -0.767 55.295 56.048 0.024 0.000 1.194 244 H CB 1.711 31.476 29.762 0.006 0.000 1.649 244 H HN -0.064 nan 8.280 nan 0.000 0.532 245 D N 1.792 122.260 120.400 0.113 0.000 2.172 245 D HA -0.171 4.473 4.640 0.006 0.000 0.196 245 D C 1.376 177.640 176.300 -0.059 0.000 0.999 245 D CA 1.453 55.455 54.000 0.003 0.000 0.856 245 D CB 0.051 40.839 40.800 -0.020 0.000 0.934 245 D HN 0.625 nan 8.370 nan 0.000 0.453 246 E N 0.968 121.154 120.200 -0.023 0.000 2.077 246 E HA -0.151 4.203 4.350 0.006 0.000 0.193 246 E C 2.043 178.572 176.600 -0.117 0.000 0.989 246 E CA 0.939 57.304 56.400 -0.059 0.000 0.800 246 E CB -0.245 29.445 29.700 -0.016 0.000 0.746 246 E HN 0.458 nan 8.360 nan 0.000 0.452 247 E N 0.386 120.520 120.200 -0.110 0.000 2.110 247 E HA -0.159 4.194 4.350 0.006 0.000 0.193 247 E C 2.141 178.339 176.600 -0.669 0.000 0.988 247 E CA 0.935 57.189 56.400 -0.243 0.000 0.804 247 E CB -0.200 29.451 29.700 -0.083 0.000 0.745 247 E HN 0.293 nan 8.360 nan 0.000 0.458 248 I N 1.743 121.976 120.570 -0.561 0.000 2.142 248 I HA -0.245 3.929 4.170 0.006 0.000 0.240 248 I C 2.710 178.570 176.117 -0.429 0.000 1.078 248 I CA 1.108 62.038 61.300 -0.616 0.000 1.343 248 I CB -0.524 37.347 38.000 -0.215 0.000 1.046 248 I HN 0.179 nan 8.210 nan 0.000 0.405 249 I N -0.892 119.497 120.570 -0.301 0.000 2.493 249 I HA -0.218 3.955 4.170 0.006 0.000 0.254 249 I C 2.654 178.661 176.117 -0.183 0.000 1.160 249 I CA 1.374 62.530 61.300 -0.239 0.000 1.445 249 I CB -0.589 37.288 38.000 -0.204 0.000 1.086 249 I HN 0.182 nan 8.210 nan 0.000 0.433 250 R N 1.752 122.131 120.500 -0.202 0.000 2.093 250 R HA 0.041 4.385 4.340 0.006 0.000 0.224 250 R C 1.769 178.008 176.300 -0.102 0.000 1.101 250 R CA 1.110 57.134 56.100 -0.128 0.000 0.979 250 R CB -0.220 30.014 30.300 -0.110 0.000 0.877 250 R HN 0.561 nan 8.270 nan 0.000 0.441 251 G N 1.216 109.875 108.800 -0.234 0.000 2.203 251 G HA2 -0.347 3.616 3.960 0.006 0.000 0.263 251 G HA3 -0.347 3.616 3.960 0.006 0.000 0.263 251 G C -0.194 174.794 174.900 0.147 0.000 1.012 251 G CA 0.810 45.884 45.100 -0.042 0.000 0.749 251 G HN 0.455 nan 8.290 nan 0.000 0.512 252 Q N 0.008 119.870 119.800 0.102 0.000 2.293 252 Q HA 0.535 4.879 4.340 0.006 0.000 0.263 252 Q C 0.029 176.161 176.000 0.220 0.000 1.002 252 Q CA -0.294 55.595 55.803 0.144 0.000 0.910 252 Q CB 1.270 30.064 28.738 0.094 0.000 1.185 252 Q HN 0.286 nan 8.270 nan 0.000 0.401 253 V N 6.528 126.520 119.914 0.129 0.000 2.370 253 V HA 0.420 4.543 4.120 0.006 0.000 0.279 253 V C -0.632 175.458 176.094 -0.007 0.000 1.029 253 V CA -0.620 61.649 62.300 -0.052 0.000 0.870 253 V CB 0.567 32.266 31.823 -0.207 0.000 0.984 253 V HN 0.760 nan 8.190 nan 0.000 0.451 254 F N 5.914 125.733 119.950 -0.219 0.000 2.469 254 F HA 0.728 5.259 4.527 0.006 0.000 0.332 254 F C -0.968 174.727 175.800 -0.175 0.000 1.103 254 F CA -1.040 56.910 58.000 -0.085 0.000 0.979 254 F CB 1.343 40.327 39.000 -0.027 0.000 1.137 254 F HN 0.351 nan 8.300 nan 0.000 0.463 255 F N 5.648 125.122 119.950 -0.793 0.000 2.404 255 F HA 0.400 4.931 4.527 0.007 0.000 0.354 255 F C 1.055 176.317 175.800 -0.896 0.000 1.122 255 F CA -0.567 57.083 58.000 -0.584 0.000 1.080 255 F CB 1.582 40.336 39.000 -0.410 0.000 1.131 255 F HN 0.530 nan 8.300 nan 0.000 0.471 256 R N 0.306 120.678 120.500 -0.213 0.000 2.276 256 R HA 0.198 4.541 4.340 0.006 0.000 0.196 256 R C -0.020 176.265 176.300 -0.024 0.000 0.961 256 R CA 0.299 56.413 56.100 0.024 0.000 1.024 256 R CB 0.101 30.518 30.300 0.196 0.000 0.940 256 R HN 0.420 nan 8.270 nan 0.000 0.480 257 Q N 0.820 120.577 119.800 -0.072 0.000 2.433 257 Q HA 0.288 4.632 4.340 0.006 0.000 0.279 257 Q C -0.918 175.023 176.000 -0.098 0.000 1.105 257 Q CA -1.135 54.624 55.803 -0.074 0.000 0.815 257 Q CB 1.915 30.597 28.738 -0.093 0.000 1.403 257 Q HN -0.034 nan 8.270 nan 0.000 0.435 258 R N 1.440 121.883 120.500 -0.095 0.000 2.404 258 R HA 0.230 4.574 4.340 0.006 0.000 0.315 258 R C -1.217 174.990 176.300 -0.155 0.000 1.032 258 R CA 0.227 56.257 56.100 -0.117 0.000 0.992 258 R CB -0.588 29.663 30.300 -0.082 0.000 0.959 258 R HN 0.324 nan 8.270 nan 0.000 0.428 259 V N 3.933 123.700 119.914 -0.246 0.000 2.709 259 V HA 0.219 4.343 4.120 0.006 0.000 0.308 259 V C 0.458 176.358 176.094 -0.323 0.000 1.062 259 V CA -0.791 61.316 62.300 -0.322 0.000 0.901 259 V CB 2.078 33.578 31.823 -0.539 0.000 1.003 259 V HN 0.966 nan 8.190 nan 0.000 0.425 263 C N 1.524 120.588 119.300 -0.393 0.000 2.429 263 C HA -0.032 4.431 4.460 0.006 0.000 0.277 263 C C 2.388 177.028 174.990 -0.584 0.000 1.262 263 C CA 1.645 60.074 59.018 -0.981 0.000 1.733 263 C CB -0.718 26.265 27.740 -1.263 0.000 2.010 263 C HN 0.479 nan 8.230 nan 0.000 0.483 264 Q N -0.859 118.646 119.800 -0.491 0.000 2.096 264 Q HA -0.244 4.100 4.340 0.006 0.000 0.204 264 Q C 2.226 178.149 176.000 -0.127 0.000 0.982 264 Q CA 1.964 57.494 55.803 -0.456 0.000 0.850 264 Q CB -0.540 27.813 28.738 -0.641 0.000 0.901 264 Q HN 0.818 nan 8.270 nan 0.000 0.422 265 H N 0.565 119.563 119.070 -0.120 0.000 2.321 265 H HA -0.141 4.419 4.556 0.007 0.000 0.300 265 H C 2.132 177.505 175.328 0.075 0.000 1.087 265 H CA 1.442 57.506 56.048 0.028 0.000 1.319 265 H CB 0.023 29.857 29.762 0.121 0.000 1.379 265 H HN 0.218 nan 8.280 nan 0.000 0.501 266 L N 1.095 122.266 121.223 -0.085 0.000 2.131 266 L HA -0.103 4.241 4.340 0.006 0.000 0.210 266 L C 2.450 179.199 176.870 -0.201 0.000 1.092 266 L CA 1.189 55.869 54.840 -0.268 0.000 0.759 266 L CB -0.709 40.934 42.059 -0.694 0.000 0.903 266 L HN 0.293 nan 8.230 nan 0.000 0.435 267 I N -0.881 119.552 120.570 -0.228 0.000 2.202 267 I HA -0.257 3.917 4.170 0.006 0.000 0.242 267 I C 2.545 178.605 176.117 -0.095 0.000 1.091 267 I CA 1.056 62.255 61.300 -0.169 0.000 1.368 267 I CB -0.282 37.695 38.000 -0.038 0.000 1.058 267 I HN 0.233 nan 8.210 nan 0.000 0.410 268 R N -0.462 120.023 120.500 -0.026 0.000 2.115 268 R HA -0.214 4.130 4.340 0.006 0.000 0.230 268 R C 2.079 178.408 176.300 0.047 0.000 1.111 268 R CA 1.269 57.371 56.100 0.003 0.000 0.976 268 R CB -0.409 29.908 30.300 0.028 0.000 0.870 268 R HN 0.458 nan 8.270 nan 0.000 0.445 269 W N 1.073 122.235 121.300 -0.229 0.000 2.379 269 W HA -0.151 4.512 4.660 0.006 0.000 0.307 269 W C 1.883 178.346 176.519 -0.095 0.000 1.200 269 W CA 0.128 57.369 57.345 -0.175 0.000 1.297 269 W CB -0.795 28.526 29.460 -0.232 0.000 1.140 269 W HN -0.013 nan 8.180 nan 0.000 0.507 270 C N 0.112 119.379 119.300 -0.055 0.000 2.432 270 C HA -0.063 4.401 4.460 0.006 0.000 0.280 270 C C 2.280 177.198 174.990 -0.121 0.000 1.353 270 C CA 0.538 59.456 59.018 -0.166 0.000 1.766 270 C CB -1.433 26.184 27.740 -0.205 0.000 1.924 270 C HN 0.090 nan 8.230 nan 0.000 0.509 271 L N 0.913 122.032 121.223 -0.173 0.000 2.783 271 L HA 0.275 4.619 4.340 0.006 0.000 0.236 271 L C 1.067 178.044 176.870 0.179 0.000 1.225 271 L CA -0.415 54.230 54.840 -0.325 0.000 1.026 271 L CB -0.686 41.032 42.059 -0.567 0.000 1.314 271 L HN 0.154 nan 8.230 nan 0.000 0.489 272 A N 0.070 123.044 122.820 0.257 0.000 2.477 272 A HA 0.170 4.494 4.320 0.006 0.000 0.246 272 A C 1.357 179.155 177.584 0.358 0.000 1.078 272 A CA -0.351 51.855 52.037 0.283 0.000 0.770 272 A CB 0.541 19.702 19.000 0.267 0.000 1.011 272 A HN 0.172 nan 8.150 nan 0.000 0.494 273 L N 1.539 122.921 121.223 0.265 0.000 2.012 273 L HA -0.084 4.259 4.340 0.006 0.000 0.210 273 L C 1.805 178.751 176.870 0.127 0.000 1.073 273 L CA 1.760 56.707 54.840 0.177 0.000 0.748 273 L CB -1.111 41.008 42.059 0.101 0.000 0.891 273 L HN 0.872 nan 8.230 nan 0.000 0.431 274 R N 0.664 121.244 120.500 0.134 0.000 2.316 274 R HA 0.068 4.412 4.340 0.006 0.000 0.314 274 R C -1.571 174.811 176.300 0.136 0.000 1.069 274 R CA -1.195 54.975 56.100 0.117 0.000 0.959 274 R CB 1.234 31.596 30.300 0.104 0.000 0.987 274 R HN -0.047 nan 8.270 nan 0.000 0.446 275 P HA -0.227 nan 4.420 nan 0.000 0.214 275 P C 1.051 178.419 177.300 0.114 0.000 1.163 275 P CA 1.964 65.140 63.100 0.127 0.000 0.889 275 P CB 0.108 31.879 31.700 0.119 0.000 0.790 276 S N -1.625 114.128 115.700 0.089 0.000 2.493 276 S HA -0.162 4.312 4.470 0.006 0.000 0.243 276 S C 1.402 176.077 174.600 0.125 0.000 0.991 276 S CA 1.424 59.674 58.200 0.084 0.000 0.957 276 S CB -1.095 62.139 63.200 0.057 0.000 0.756 276 S HN 0.083 nan 8.310 nan 0.000 0.521 277 D N 1.172 121.664 120.400 0.153 0.000 2.339 277 D HA 0.192 4.836 4.640 0.006 0.000 0.217 277 D C 0.590 177.074 176.300 0.305 0.000 1.050 277 D CA 0.147 54.278 54.000 0.217 0.000 0.856 277 D CB 0.106 41.022 40.800 0.194 0.000 0.922 277 D HN 0.485 nan 8.370 nan 0.000 0.518 278 R N 1.368 121.979 120.500 0.185 0.000 2.531 278 R HA 0.288 4.632 4.340 0.006 0.000 0.273 278 R C -2.135 174.088 176.300 -0.128 0.000 1.070 278 R CA -1.308 54.815 56.100 0.039 0.000 1.112 278 R CB 0.489 30.805 30.300 0.026 0.000 1.049 278 R HN 0.008 nan 8.270 nan 0.000 0.508 279 P HA -0.001 nan 4.420 nan 0.000 0.274 279 P C -0.474 176.584 177.300 -0.404 0.000 1.231 279 P CA -0.278 62.357 63.100 -0.775 0.000 0.790 279 P CB 0.814 31.437 31.700 -1.795 0.000 0.951 280 T N -1.498 112.924 114.554 -0.220 0.000 2.816 280 T HA 0.234 4.588 4.350 0.006 0.000 0.282 280 T C 1.139 175.751 174.700 -0.146 0.000 0.993 280 T CA -0.283 61.772 62.100 -0.076 0.000 0.994 280 T CB -0.010 68.892 68.868 0.056 0.000 1.025 280 T HN 0.125 nan 8.240 nan 0.000 0.529 281 F N 0.192 120.094 119.950 -0.080 0.000 2.171 281 F HA 0.024 4.555 4.527 0.006 0.000 0.300 281 F C 2.695 178.438 175.800 -0.094 0.000 1.090 281 F CA 1.698 59.627 58.000 -0.118 0.000 1.293 281 F CB -0.419 38.494 39.000 -0.145 0.000 1.013 281 F HN 0.828 nan 8.300 nan 0.000 0.486 282 E N 0.507 120.783 120.200 0.127 0.000 2.106 282 E HA -0.214 4.140 4.350 0.006 0.000 0.192 282 E C 1.893 178.549 176.600 0.093 0.000 0.984 282 E CA 1.432 57.887 56.400 0.092 0.000 0.806 282 E CB -0.103 29.653 29.700 0.093 0.000 0.750 282 E HN 0.505 nan 8.360 nan 0.000 0.458 283 E N 0.294 120.528 120.200 0.056 0.000 2.106 283 E HA -0.144 4.209 4.350 0.006 0.000 0.192 283 E C 2.207 178.853 176.600 0.077 0.000 0.984 283 E CA 0.924 57.377 56.400 0.088 0.000 0.806 283 E CB -0.022 29.691 29.700 0.021 0.000 0.750 283 E HN 0.400 nan 8.360 nan 0.000 0.458 284 I N 1.243 121.776 120.570 -0.062 0.000 2.179 284 I HA -0.292 3.882 4.170 0.006 0.000 0.242 284 I C 2.278 178.533 176.117 0.231 0.000 1.088 284 I CA 1.297 62.607 61.300 0.016 0.000 1.357 284 I CB -0.189 37.745 38.000 -0.109 0.000 1.051 284 I HN 0.080 nan 8.210 nan 0.000 0.409 285 Q N 0.175 120.077 119.800 0.170 0.000 2.488 285 Q HA -0.097 4.247 4.340 0.006 0.000 0.211 285 Q C 1.112 177.350 176.000 0.396 0.000 0.967 285 Q CA 0.825 56.801 55.803 0.287 0.000 0.926 285 Q CB -0.173 28.572 28.738 0.012 0.000 0.992 285 Q HN 0.596 nan 8.270 nan 0.000 0.506 286 N N -0.420 118.467 118.700 0.311 0.000 2.236 286 N HA -0.032 4.712 4.740 0.006 0.000 0.196 286 N C -0.095 175.599 175.510 0.306 0.000 1.114 286 N CA -0.200 53.016 53.050 0.276 0.000 0.859 286 N CB 0.440 39.056 38.487 0.214 0.000 0.982 286 N HN 0.157 nan 8.380 nan 0.000 0.493 287 H N 1.651 120.903 119.070 0.302 0.000 2.815 287 H HA 0.056 4.616 4.556 0.007 0.000 0.350 287 H C -1.705 173.798 175.328 0.291 0.000 1.080 287 H CA -1.129 55.127 56.048 0.346 0.000 1.433 287 H CB 1.424 31.445 29.762 0.433 0.000 1.432 287 H HN -0.017 nan 8.280 nan 0.000 0.592 288 P HA -0.194 nan 4.420 nan 0.000 0.217 288 P C 1.253 178.734 177.300 0.302 0.000 1.151 288 P CA 1.580 64.738 63.100 0.097 0.000 0.849 288 P CB -0.190 31.466 31.700 -0.074 0.000 0.787 289 W N -1.153 120.407 121.300 0.434 0.000 2.595 289 W HA -0.015 4.649 4.660 0.006 0.000 0.257 289 W C 1.498 178.143 176.519 0.209 0.000 1.267 289 W CA 1.014 58.520 57.345 0.268 0.000 1.300 289 W CB -0.338 29.259 29.460 0.229 0.000 1.120 289 W HN -0.178 nan 8.180 nan 0.000 0.618 290 M N 0.801 120.609 119.600 0.345 0.000 2.561 290 M HA 0.062 4.546 4.480 0.006 0.000 0.238 290 M C 0.364 176.666 176.300 0.003 0.000 1.131 290 M CA 0.718 56.149 55.300 0.219 0.000 1.046 290 M CB -1.048 31.877 32.600 0.543 0.000 1.532 290 M HN -0.161 nan 8.290 nan 0.000 0.497 291 Q N 0.884 120.660 119.800 -0.039 0.000 2.368 291 Q HA 0.102 4.446 4.340 0.006 0.000 0.237 291 Q C 0.113 175.984 176.000 -0.216 0.000 0.987 291 Q CA 0.252 55.985 55.803 -0.115 0.000 0.896 291 Q CB 0.446 29.157 28.738 -0.045 0.000 1.241 291 Q HN 0.268 nan 8.270 nan 0.000 0.485 292 D N -0.390 119.873 120.400 -0.229 0.000 2.699 292 D HA -0.163 4.481 4.640 0.006 0.000 0.239 292 D C -0.357 175.770 176.300 -0.289 0.000 1.136 292 D CA 0.390 54.254 54.000 -0.226 0.000 0.668 292 D CB -1.084 39.619 40.800 -0.162 0.000 1.060 292 D HN 0.276 nan 8.370 nan 0.000 0.429 293 V N 0.506 120.161 119.914 -0.431 0.000 2.843 293 V HA 0.117 4.241 4.120 0.006 0.000 0.305 293 V C 0.971 176.879 176.094 -0.309 0.000 1.065 293 V CA -0.232 61.801 62.300 -0.446 0.000 1.116 293 V CB 0.967 32.315 31.823 -0.791 0.000 0.968 293 V HN 0.162 nan 8.190 nan 0.000 0.487 294 L N 6.077 127.179 121.223 -0.202 0.000 2.453 294 L HA 0.333 4.677 4.340 0.006 0.000 0.261 294 L C 0.185 177.002 176.870 -0.089 0.000 1.179 294 L CA -0.324 54.445 54.840 -0.118 0.000 0.813 294 L CB 0.632 42.654 42.059 -0.061 0.000 1.110 294 L HN 0.496 nan 8.230 nan 0.000 0.466 295 L N 2.433 123.624 121.223 -0.053 0.000 2.436 295 L HA 0.121 4.465 4.340 0.006 0.000 0.265 295 L C -1.429 175.453 176.870 0.020 0.000 1.168 295 L CA -1.486 53.345 54.840 -0.015 0.000 0.815 295 L CB 0.323 42.376 42.059 -0.010 0.000 1.109 295 L HN 0.397 nan 8.230 nan 0.000 0.462 296 P HA -0.231 nan 4.420 nan 0.000 0.214 296 P C 1.282 178.607 177.300 0.041 0.000 1.163 296 P CA 0.998 64.136 63.100 0.064 0.000 0.889 296 P CB 0.206 31.940 31.700 0.057 0.000 0.790 297 Q N 0.217 120.033 119.800 0.027 0.000 2.124 297 Q HA -0.198 4.145 4.340 0.006 0.000 0.202 297 Q C 1.952 177.955 176.000 0.005 0.000 0.977 297 Q CA 1.795 57.611 55.803 0.020 0.000 0.850 297 Q CB -0.831 27.926 28.738 0.032 0.000 0.901 297 Q HN 0.324 nan 8.270 nan 0.000 0.429 298 E N -1.061 119.140 120.200 0.003 0.000 2.085 298 E HA -0.171 4.183 4.350 0.006 0.000 0.194 298 E C 1.936 178.521 176.600 -0.024 0.000 0.994 298 E CA 1.618 58.010 56.400 -0.014 0.000 0.801 298 E CB -0.179 29.507 29.700 -0.023 0.000 0.743 298 E HN 0.372 nan 8.360 nan 0.000 0.453 299 T N 1.108 115.670 114.554 0.014 0.000 2.720 299 T HA -0.202 4.152 4.350 0.006 0.000 0.268 299 T C 2.015 176.733 174.700 0.030 0.000 1.037 299 T CA 1.378 63.521 62.100 0.073 0.000 1.144 299 T CB -0.254 68.682 68.868 0.113 0.000 0.864 299 T HN 0.286 nan 8.240 nan 0.000 0.444 300 A N 1.553 124.341 122.820 -0.052 0.000 1.873 300 A HA -0.111 4.213 4.320 0.006 0.000 0.215 300 A C 2.194 179.511 177.584 -0.445 0.000 1.186 300 A CA 1.598 53.494 52.037 -0.235 0.000 0.616 300 A CB -0.574 18.250 19.000 -0.293 0.000 0.823 300 A HN 0.564 nan 8.150 nan 0.000 0.442 301 E N -0.470 119.569 120.200 -0.268 0.000 2.118 301 E HA -0.156 4.198 4.350 0.006 0.000 0.195 301 E C 1.750 178.318 176.600 -0.054 0.000 0.992 301 E CA 1.372 57.750 56.400 -0.036 0.000 0.804 301 E CB -0.231 29.520 29.700 0.084 0.000 0.741 301 E HN 0.732 nan 8.360 nan 0.000 0.458 302 I N -0.307 120.172 120.570 -0.152 0.000 2.731 302 I HA -0.106 4.068 4.170 0.006 0.000 0.260 302 I C 1.699 177.583 176.117 -0.389 0.000 1.138 302 I CA 0.685 61.805 61.300 -0.299 0.000 1.461 302 I CB 0.116 37.830 38.000 -0.477 0.000 1.128 302 I HN 0.137 nan 8.210 nan 0.000 0.438 303 H N -0.394 118.654 119.070 -0.036 0.000 2.893 303 H HA 0.360 4.920 4.556 0.007 0.000 0.270 303 H C 1.592 176.956 175.328 0.060 0.000 1.095 303 H CA 0.373 56.424 56.048 0.005 0.000 1.186 303 H CB 1.271 31.017 29.762 -0.026 0.000 1.562 303 H HN 0.271 nan 8.280 nan 0.000 0.536 304 L N -0.542 120.730 121.223 0.081 0.000 2.766 304 L HA 0.174 4.518 4.340 0.006 0.000 0.241 304 L C 0.659 177.581 176.870 0.087 0.000 1.080 304 L CA -0.008 54.884 54.840 0.087 0.000 0.909 304 L CB 0.261 42.329 42.059 0.015 0.000 1.277 304 L HN 0.099 nan 8.230 nan 0.000 0.510 305 H N 0.000 119.117 119.070 0.078 0.000 2.539 305 H HA 0.000 4.560 4.556 0.006 0.000 0.296 305 H CA 0.000 56.078 56.048 0.050 0.000 1.023 305 H CB 0.000 29.779 29.762 0.028 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496