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 2gdf_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD SYPNTDIGDP NYPHIGIDIK SIRSKSTARW NMQTGKVGTV DATA SEQUENCE HISYNSVAKR LSAVVSYSGS SSTTVSYDVD LNNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNSA ADENSLHFSF HKFSQNPKDL ILQGDAFTDS DATA SEQUENCE DGNLELTKVS SSGDPQGNSV GRALFYAPVH IWEKSAVVAS FDATFTFLIK DATA SEQUENCE SPDREPADGI TFFIANTDTS IPSGSGGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 D N 0.511 120.906 120.400 -0.008 0.000 2.190 2 D HA -0.057 4.598 4.640 0.026 0.000 0.200 2 D C 0.503 176.824 176.300 0.034 0.000 0.992 2 D CA 2.243 56.251 54.000 0.014 0.000 0.854 2 D CB -0.094 40.719 40.800 0.022 0.000 0.936 2 D HN 0.584 nan 8.370 nan 0.000 0.462 3 T N 1.478 116.050 114.554 0.030 0.000 2.758 3 T HA 0.516 4.881 4.350 0.026 0.000 0.285 3 T C 0.243 174.969 174.700 0.043 0.000 0.981 3 T CA -0.580 61.551 62.100 0.052 0.000 0.965 3 T CB 2.024 70.924 68.868 0.053 0.000 0.927 3 T HN -0.135 nan 8.240 nan 0.000 0.448 4 I N 3.443 124.058 120.570 0.075 0.000 2.548 4 I HA 0.362 4.547 4.170 0.026 0.000 0.287 4 I C -0.668 175.523 176.117 0.123 0.000 1.103 4 I CA -0.817 60.511 61.300 0.047 0.000 1.049 4 I CB 1.992 39.896 38.000 -0.161 0.000 1.232 4 I HN 0.372 nan 8.210 nan 0.000 0.429 5 V N 4.771 124.736 119.914 0.084 0.000 2.581 5 V HA 0.928 5.064 4.120 0.026 0.000 0.303 5 V C 0.101 176.251 176.094 0.093 0.000 1.041 5 V CA -0.417 61.946 62.300 0.104 0.000 0.907 5 V CB 1.934 33.804 31.823 0.077 0.000 0.994 5 V HN 0.915 nan 8.190 nan 0.000 0.442 6 A N 3.518 126.422 122.820 0.140 0.000 2.589 6 A HA 0.784 5.119 4.320 0.026 0.000 0.296 6 A C -1.413 176.285 177.584 0.190 0.000 1.062 6 A CA -0.490 51.631 52.037 0.139 0.000 0.686 6 A CB 1.872 20.927 19.000 0.091 0.000 1.282 6 A HN 0.600 nan 8.150 nan 0.000 0.404 7 V N 2.505 122.570 119.914 0.250 0.000 2.350 7 V HA 0.447 4.582 4.120 0.026 0.000 0.276 7 V C 0.083 176.262 176.094 0.142 0.000 1.028 7 V CA -0.185 62.248 62.300 0.223 0.000 0.860 7 V CB 0.949 32.947 31.823 0.293 0.000 0.990 7 V HN 0.966 nan 8.190 nan 0.000 0.453 8 E N 5.139 125.382 120.200 0.072 0.000 2.179 8 E HA 0.674 5.039 4.350 0.026 0.000 0.275 8 E C -1.418 175.111 176.600 -0.118 0.000 0.945 8 E CA -0.971 55.430 56.400 0.002 0.000 0.792 8 E CB 2.027 31.752 29.700 0.042 0.000 1.125 8 E HN 0.373 nan 8.360 nan 0.000 0.397 9 L N 3.140 124.224 121.223 -0.231 0.000 2.301 9 L HA 0.272 4.627 4.340 0.026 0.000 0.278 9 L C -0.959 175.789 176.870 -0.205 0.000 1.022 9 L CA -0.287 54.222 54.840 -0.550 0.000 0.854 9 L CB 1.169 42.698 42.059 -0.883 0.000 1.226 9 L HN 0.630 nan 8.230 nan 0.000 0.429 10 D N 0.657 121.030 120.400 -0.044 0.000 2.473 10 D HA 0.175 4.830 4.640 0.026 0.000 0.226 10 D C 1.156 177.603 176.300 0.245 0.000 1.089 10 D CA 0.048 54.041 54.000 -0.013 0.000 0.883 10 D CB 1.180 41.656 40.800 -0.540 0.000 1.029 10 D HN 0.521 nan 8.370 nan 0.000 0.517 11 S N 2.887 118.822 115.700 0.393 0.000 2.383 11 S HA -0.153 4.332 4.470 0.026 0.000 0.227 11 S C 0.889 175.594 174.600 0.175 0.000 1.026 11 S CA 0.509 58.828 58.200 0.198 0.000 0.981 11 S CB -0.230 63.075 63.200 0.174 0.000 0.818 11 S HN 0.532 nan 8.310 nan 0.000 0.472 12 Y N 4.270 124.625 120.300 0.091 0.000 2.369 12 Y HA 0.474 5.039 4.550 0.024 0.000 0.337 12 Y C -2.940 173.040 175.900 0.134 0.000 0.961 12 Y CA -3.002 55.155 58.100 0.095 0.000 1.186 12 Y CB 1.343 39.867 38.460 0.106 0.000 1.139 12 Y HN 0.047 nan 8.280 nan 0.000 0.494 13 P HA 0.120 nan 4.420 nan 0.000 0.274 13 P C -1.408 175.835 177.300 -0.094 0.000 1.291 13 P CA 0.140 63.212 63.100 -0.047 0.000 0.815 13 P CB 0.129 31.751 31.700 -0.131 0.000 0.897 14 N N 1.727 120.478 118.700 0.084 0.000 2.767 14 N HA 0.107 4.862 4.740 0.026 0.000 0.238 14 N C 0.998 176.520 175.510 0.020 0.000 1.083 14 N CA -0.279 52.831 53.050 0.100 0.000 0.964 14 N CB 0.293 38.885 38.487 0.175 0.000 1.252 14 N HN 0.254 nan 8.380 nan 0.000 0.512 15 T N -0.811 113.728 114.554 -0.025 0.000 2.759 15 T HA -0.225 4.140 4.350 0.026 0.000 0.269 15 T C 1.418 176.092 174.700 -0.044 0.000 1.042 15 T CA 1.496 63.560 62.100 -0.060 0.000 1.140 15 T CB -0.189 68.640 68.868 -0.064 0.000 0.864 15 T HN 0.600 nan 8.240 nan 0.000 0.455 16 D N 2.072 122.462 120.400 -0.017 0.000 2.347 16 D HA -0.041 4.614 4.640 0.026 0.000 0.213 16 D C 1.396 177.684 176.300 -0.020 0.000 0.985 16 D CA 0.145 54.135 54.000 -0.017 0.000 0.879 16 D CB -0.740 40.058 40.800 -0.004 0.000 0.919 16 D HN 0.670 nan 8.370 nan 0.000 0.526 17 I N -4.576 115.984 120.570 -0.017 0.000 3.856 17 I HA 0.656 4.841 4.170 0.026 0.000 0.333 17 I C 1.288 177.378 176.117 -0.045 0.000 1.525 17 I CA -0.235 61.049 61.300 -0.026 0.000 1.173 17 I CB 0.410 38.404 38.000 -0.010 0.000 1.175 17 I HN 0.030 nan 8.210 nan 0.000 0.424 18 G N 0.606 109.370 108.800 -0.060 0.000 2.217 18 G HA2 -0.253 3.723 3.960 0.026 0.000 0.246 18 G HA3 -0.253 3.723 3.960 0.026 0.000 0.246 18 G C -0.173 174.647 174.900 -0.133 0.000 0.990 18 G CA 0.057 45.105 45.100 -0.087 0.000 0.627 18 G HN 0.483 nan 8.290 nan 0.000 0.522 19 D N 3.007 123.332 120.400 -0.126 0.000 2.488 19 D HA 0.392 5.047 4.640 0.026 0.000 0.238 19 D C -1.171 174.908 176.300 -0.369 0.000 1.138 19 D CA -0.452 53.398 54.000 -0.250 0.000 0.873 19 D CB 0.941 41.705 40.800 -0.061 0.000 1.183 19 D HN 0.307 nan 8.370 nan 0.000 0.458 20 P HA -0.008 nan 4.420 nan 0.000 0.273 20 P C -0.065 176.795 177.300 -0.735 0.000 1.250 20 P CA -0.311 62.361 63.100 -0.713 0.000 0.793 20 P CB 0.615 31.741 31.700 -0.957 0.000 1.011 21 N N 0.016 118.250 118.700 -0.776 0.000 2.652 21 N HA 0.034 4.789 4.740 0.026 0.000 0.259 21 N C -0.851 174.508 175.510 -0.252 0.000 1.240 21 N CA -0.326 52.484 53.050 -0.400 0.000 0.951 21 N CB -0.482 37.889 38.487 -0.193 0.000 1.281 21 N HN 0.328 nan 8.380 nan 0.000 0.507 22 Y N -4.189 116.124 120.300 0.023 0.000 2.732 22 Y HA 0.446 5.012 4.550 0.027 0.000 0.342 22 Y C -3.181 172.843 175.900 0.207 0.000 1.203 22 Y CA -2.742 55.392 58.100 0.057 0.000 1.092 22 Y CB -0.236 38.252 38.460 0.047 0.000 1.345 22 Y HN -0.094 nan 8.280 nan 0.000 0.458 23 P HA 0.179 nan 4.420 nan 0.000 0.266 23 P C -0.813 176.865 177.300 0.630 0.000 1.195 23 P CA 0.833 64.124 63.100 0.319 0.000 0.768 23 P CB 0.221 31.858 31.700 -0.104 0.000 0.838 24 H N 1.031 120.464 119.070 0.604 0.000 3.017 24 H HA 0.539 5.111 4.556 0.026 0.000 0.346 24 H C -1.307 174.269 175.328 0.414 0.000 1.286 24 H CA -1.098 55.266 56.048 0.527 0.000 1.120 24 H CB 1.001 30.991 29.762 0.381 0.000 1.860 24 H HN 0.316 nan 8.280 nan 0.000 0.542 25 I N 0.810 121.555 120.570 0.291 0.000 2.460 25 I HA 0.661 4.846 4.170 0.026 0.000 0.298 25 I C -0.380 175.835 176.117 0.163 0.000 0.989 25 I CA -0.301 61.026 61.300 0.045 0.000 1.173 25 I CB 1.400 39.352 38.000 -0.080 0.000 1.338 25 I HN 0.856 nan 8.210 nan 0.000 0.456 26 G N 6.890 115.762 108.800 0.119 0.000 2.690 26 G HA2 0.583 4.559 3.960 0.026 0.000 0.293 26 G HA3 0.583 4.559 3.960 0.026 0.000 0.293 26 G C -1.514 173.446 174.900 0.098 0.000 1.399 26 G CA -0.667 44.514 45.100 0.135 0.000 0.890 26 G HN 0.557 nan 8.290 nan 0.000 0.485 27 I N 1.517 122.129 120.570 0.071 0.000 2.304 27 I HA 0.236 4.422 4.170 0.026 0.000 0.291 27 I C -0.928 175.185 176.117 -0.006 0.000 1.018 27 I CA -0.603 60.737 61.300 0.066 0.000 1.260 27 I CB 1.561 39.615 38.000 0.090 0.000 1.390 27 I HN 0.170 nan 8.210 nan 0.000 0.475 28 D N 8.024 128.463 120.400 0.065 0.000 2.329 28 D HA 0.453 5.109 4.640 0.026 0.000 0.232 28 D C -0.263 176.094 176.300 0.095 0.000 1.088 28 D CA -0.009 54.031 54.000 0.068 0.000 0.835 28 D CB 1.711 42.638 40.800 0.211 0.000 1.078 28 D HN 0.273 nan 8.370 nan 0.000 0.495 29 I N 2.538 123.114 120.570 0.009 0.000 2.428 29 I HA 0.126 4.311 4.170 0.026 0.000 0.279 29 I C 0.513 176.653 176.117 0.038 0.000 1.040 29 I CA -0.468 60.864 61.300 0.054 0.000 1.171 29 I CB 0.547 38.586 38.000 0.066 0.000 1.312 29 I HN 0.255 nan 8.210 nan 0.000 0.470 30 K N 1.577 122.056 120.400 0.131 0.000 3.274 30 K HA -0.208 4.127 4.320 0.026 0.000 0.300 30 K C 0.104 176.661 176.600 -0.071 0.000 1.230 30 K CA 1.036 57.406 56.287 0.138 0.000 0.884 30 K CB -1.107 31.436 32.500 0.072 0.000 1.242 30 K HN 0.640 nan 8.250 nan 0.000 0.467 31 S N -0.891 114.564 115.700 -0.408 0.000 2.567 31 S HA 0.476 4.961 4.470 0.026 0.000 0.270 31 S C -0.053 173.815 174.600 -1.221 0.000 1.152 31 S CA -0.768 56.887 58.200 -0.908 0.000 0.835 31 S CB 1.610 64.564 63.200 -0.410 0.000 1.115 31 S HN 0.144 nan 8.310 nan 0.000 0.459 32 I N 2.271 122.112 120.570 -1.215 0.000 2.928 32 I HA 0.326 4.511 4.170 0.026 0.000 0.266 32 I C 1.012 176.996 176.117 -0.223 0.000 1.234 32 I CA 0.686 61.650 61.300 -0.561 0.000 1.483 32 I CB -0.214 37.648 38.000 -0.230 0.000 1.097 32 I HN 0.600 nan 8.210 nan 0.000 0.455 33 R N 1.139 121.485 120.500 -0.256 0.000 2.612 33 R HA 0.238 4.593 4.340 0.026 0.000 0.273 33 R C 0.246 176.463 176.300 -0.139 0.000 1.376 33 R CA -0.170 55.839 56.100 -0.152 0.000 1.171 33 R CB -0.054 30.157 30.300 -0.148 0.000 1.151 33 R HN 0.210 nan 8.270 nan 0.000 0.560 34 S N 2.410 118.059 115.700 -0.085 0.000 2.642 34 S HA -0.094 4.391 4.470 0.026 0.000 0.308 34 S C 1.130 175.634 174.600 -0.160 0.000 1.255 34 S CA 0.094 58.243 58.200 -0.084 0.000 1.057 34 S CB 0.544 63.745 63.200 0.001 0.000 0.785 34 S HN 0.434 nan 8.310 nan 0.000 0.500 35 K N 1.433 121.659 120.400 -0.290 0.000 2.283 35 K HA 0.085 4.420 4.320 0.026 0.000 0.202 35 K C 0.745 177.123 176.600 -0.371 0.000 1.048 35 K CA 0.533 56.529 56.287 -0.486 0.000 0.948 35 K CB 0.169 31.989 32.500 -1.132 0.000 0.742 35 K HN 0.491 nan 8.250 nan 0.000 0.458 36 S N -0.752 114.816 115.700 -0.220 0.000 2.535 36 S HA 0.504 4.990 4.470 0.026 0.000 0.272 36 S C -1.223 173.394 174.600 0.028 0.000 1.149 36 S CA -0.686 57.492 58.200 -0.037 0.000 0.888 36 S CB 1.140 64.376 63.200 0.061 0.000 1.110 36 S HN 0.203 nan 8.310 nan 0.000 0.463 37 T N 0.589 115.187 114.554 0.073 0.000 2.883 37 T HA 0.940 5.306 4.350 0.026 0.000 0.296 37 T C -0.623 174.177 174.700 0.167 0.000 1.117 37 T CA -0.573 61.609 62.100 0.136 0.000 1.006 37 T CB 1.445 70.379 68.868 0.109 0.000 1.191 37 T HN 1.383 nan 8.240 nan 0.000 0.508 38 A N 1.058 124.013 122.820 0.226 0.000 2.515 38 A HA 0.798 5.134 4.320 0.026 0.000 0.298 38 A C -0.275 177.486 177.584 0.294 0.000 1.059 38 A CA -1.094 51.071 52.037 0.214 0.000 0.698 38 A CB 1.520 20.611 19.000 0.151 0.000 1.289 38 A HN 1.095 nan 8.150 nan 0.000 0.404 39 R N 0.792 121.393 120.500 0.168 0.000 2.504 39 R HA 0.081 4.437 4.340 0.026 0.000 0.291 39 R C -0.950 175.491 176.300 0.235 0.000 0.974 39 R CA 0.364 56.482 56.100 0.029 0.000 1.077 39 R CB 0.226 30.329 30.300 -0.327 0.000 0.926 39 R HN 0.701 nan 8.270 nan 0.000 0.407 40 W N 7.269 128.642 121.300 0.121 0.000 2.278 40 W HA 0.288 4.958 4.660 0.018 0.000 0.317 40 W C -1.040 175.552 176.519 0.121 0.000 1.030 40 W CA -1.557 55.866 57.345 0.130 0.000 1.334 40 W CB 0.569 30.117 29.460 0.147 0.000 1.215 40 W HN 0.538 nan 8.180 nan 0.000 0.405 41 N N 7.330 126.162 118.700 0.221 0.000 2.819 41 N HA -0.014 4.741 4.740 0.026 0.000 0.284 41 N C 0.281 175.741 175.510 -0.083 0.000 1.196 41 N CA 0.117 53.177 53.050 0.017 0.000 1.114 41 N CB 0.072 38.605 38.487 0.078 0.000 1.437 41 N HN 0.529 nan 8.380 nan 0.000 0.518 42 M N 1.135 120.413 119.600 -0.538 0.000 2.252 42 M HA -0.073 4.423 4.480 0.026 0.000 0.329 42 M C -0.304 175.764 176.300 -0.386 0.000 1.101 42 M CA 0.840 55.755 55.300 -0.641 0.000 1.117 42 M CB 0.394 32.403 32.600 -0.986 0.000 1.563 42 M HN 0.272 nan 8.290 nan 0.000 0.445 43 Q N 3.109 122.616 119.800 -0.488 0.000 2.589 43 Q HA 0.278 4.633 4.340 0.026 0.000 0.245 43 Q C -1.201 174.593 176.000 -0.343 0.000 0.931 43 Q CA -0.458 54.996 55.803 -0.580 0.000 0.730 43 Q CB 1.861 29.980 28.738 -1.031 0.000 1.315 43 Q HN 0.669 nan 8.270 nan 0.000 0.469 44 T N 0.270 114.722 114.554 -0.169 0.000 2.918 44 T HA 0.336 4.701 4.350 0.026 0.000 0.302 44 T C 1.247 175.922 174.700 -0.041 0.000 1.045 44 T CA 0.870 62.941 62.100 -0.048 0.000 1.114 44 T CB 0.929 69.777 68.868 -0.034 0.000 0.965 44 T HN 0.914 nan 8.240 nan 0.000 0.540 45 G N 1.999 110.809 108.800 0.017 0.000 2.162 45 G HA2 -0.247 3.728 3.960 0.026 0.000 0.260 45 G HA3 -0.247 3.728 3.960 0.026 0.000 0.260 45 G C 0.008 174.916 174.900 0.012 0.000 0.976 45 G CA 0.252 45.363 45.100 0.018 0.000 0.655 45 G HN 0.669 nan 8.290 nan 0.000 0.533 46 K N -0.243 120.163 120.400 0.009 0.000 2.208 46 K HA 0.636 4.971 4.320 0.026 0.000 0.247 46 K C 0.039 176.704 176.600 0.107 0.000 0.953 46 K CA -1.016 55.296 56.287 0.042 0.000 0.837 46 K CB 2.753 35.232 32.500 -0.034 0.000 1.131 46 K HN -0.010 nan 8.250 nan 0.000 0.431 47 V N 2.123 122.072 119.914 0.059 0.000 2.470 47 V HA 0.199 4.334 4.120 0.026 0.000 0.276 47 V C 0.645 176.623 176.094 -0.194 0.000 1.040 47 V CA -0.138 62.112 62.300 -0.082 0.000 1.008 47 V CB 0.773 32.569 31.823 -0.045 0.000 0.990 47 V HN 0.915 nan 8.190 nan 0.000 0.477 48 G N 3.353 111.680 108.800 -0.789 0.000 2.471 48 G HA2 0.645 4.620 3.960 0.026 0.000 0.332 48 G HA3 0.645 4.620 3.960 0.026 0.000 0.332 48 G C -0.609 173.801 174.900 -0.816 0.000 1.176 48 G CA -0.422 43.956 45.100 -1.204 0.000 0.949 48 G HN 0.580 nan 8.290 nan 0.000 0.488 49 T N 0.287 114.534 114.554 -0.512 0.000 2.881 49 T HA 0.466 4.831 4.350 0.026 0.000 0.291 49 T C -0.489 173.905 174.700 -0.509 0.000 0.990 49 T CA -0.260 61.594 62.100 -0.410 0.000 0.976 49 T CB 1.603 70.271 68.868 -0.334 0.000 0.970 49 T HN 0.363 nan 8.240 nan 0.000 0.438 50 V N 5.000 124.499 119.914 -0.692 0.000 2.398 50 V HA 0.455 4.590 4.120 0.026 0.000 0.286 50 V C -0.384 175.307 176.094 -0.673 0.000 1.026 50 V CA -0.909 60.954 62.300 -0.728 0.000 0.868 50 V CB 1.114 32.309 31.823 -1.048 0.000 0.982 50 V HN 0.825 nan 8.190 nan 0.000 0.443 51 H N 4.953 123.926 119.070 -0.160 0.000 2.466 51 H HA 0.662 5.228 4.556 0.017 0.000 0.338 51 H C -0.813 174.495 175.328 -0.033 0.000 1.091 51 H CA -0.594 55.406 56.048 -0.081 0.000 1.207 51 H CB 2.275 32.003 29.762 -0.057 0.000 1.466 51 H HN 0.480 nan 8.280 nan 0.000 0.493 52 I N 1.428 122.071 120.570 0.121 0.000 2.498 52 I HA 0.242 4.427 4.170 0.026 0.000 0.290 52 I C -0.058 176.144 176.117 0.142 0.000 1.032 52 I CA -0.248 61.141 61.300 0.149 0.000 1.073 52 I CB 2.022 40.137 38.000 0.192 0.000 1.251 52 I HN 0.322 nan 8.210 nan 0.000 0.426 53 S N 4.447 120.199 115.700 0.088 0.000 2.542 53 S HA 0.698 5.183 4.470 0.026 0.000 0.293 53 S C -1.656 172.845 174.600 -0.165 0.000 1.089 53 S CA -0.582 57.585 58.200 -0.056 0.000 0.961 53 S CB 1.891 65.058 63.200 -0.055 0.000 1.062 53 S HN 0.501 nan 8.310 nan 0.000 0.483 54 Y N 2.385 122.305 120.300 -0.632 0.000 2.552 54 Y HA 0.547 5.111 4.550 0.024 0.000 0.337 54 Y C -1.332 174.315 175.900 -0.422 0.000 1.094 54 Y CA -0.635 57.098 58.100 -0.612 0.000 1.028 54 Y CB 1.402 39.265 38.460 -0.996 0.000 1.321 54 Y HN 0.645 nan 8.280 nan 0.000 0.456 55 N N 2.409 120.454 118.700 -1.091 0.000 2.397 55 N HA 0.117 4.872 4.740 0.026 0.000 0.291 55 N C -0.275 174.601 175.510 -1.057 0.000 1.065 55 N CA 0.296 52.880 53.050 -0.776 0.000 0.884 55 N CB 2.221 40.465 38.487 -0.405 0.000 1.551 55 N HN 0.782 nan 8.380 nan 0.000 0.487 56 S N 1.802 117.131 115.700 -0.618 0.000 2.515 56 S HA -0.031 4.455 4.470 0.026 0.000 0.231 56 S C 1.544 176.055 174.600 -0.149 0.000 0.987 56 S CA 0.586 58.610 58.200 -0.294 0.000 0.936 56 S CB -0.028 63.265 63.200 0.154 0.000 0.766 56 S HN 0.309 nan 8.310 nan 0.000 0.528 57 V N 1.848 121.670 119.914 -0.152 0.000 2.331 57 V HA 0.093 4.229 4.120 0.026 0.000 0.242 57 V C 3.102 179.126 176.094 -0.117 0.000 1.034 57 V CA 1.418 63.666 62.300 -0.086 0.000 1.027 57 V CB -1.298 30.487 31.823 -0.064 0.000 0.667 57 V HN 0.616 nan 8.190 nan 0.000 0.457 58 A N -1.034 121.683 122.820 -0.172 0.000 1.972 58 A HA -0.190 4.145 4.320 0.026 0.000 0.219 58 A C 1.480 178.979 177.584 -0.141 0.000 1.169 58 A CA 1.517 53.463 52.037 -0.151 0.000 0.635 58 A CB -0.408 18.491 19.000 -0.169 0.000 0.810 58 A HN 0.577 nan 8.150 nan 0.000 0.446 59 K N -1.962 118.318 120.400 -0.199 0.000 3.069 59 K HA -0.178 4.158 4.320 0.026 0.000 0.267 59 K C 0.062 176.681 176.600 0.031 0.000 1.082 59 K CA 1.091 57.347 56.287 -0.050 0.000 0.782 59 K CB -1.227 31.260 32.500 -0.022 0.000 1.230 59 K HN 0.629 nan 8.250 nan 0.000 0.488 60 R N 1.348 121.839 120.500 -0.016 0.000 2.409 60 R HA 0.269 4.625 4.340 0.026 0.000 0.313 60 R C -0.962 175.449 176.300 0.185 0.000 0.953 60 R CA -0.722 55.416 56.100 0.063 0.000 0.849 60 R CB 0.891 31.189 30.300 -0.003 0.000 1.171 60 R HN 0.078 nan 8.270 nan 0.000 0.458 61 L N 3.989 125.382 121.223 0.283 0.000 2.278 61 L HA 0.341 4.697 4.340 0.026 0.000 0.287 61 L C -0.955 176.038 176.870 0.204 0.000 1.072 61 L CA 0.473 55.486 54.840 0.288 0.000 0.819 61 L CB 1.296 43.532 42.059 0.295 0.000 1.176 61 L HN 0.699 nan 8.230 nan 0.000 0.435 62 S N 3.555 119.348 115.700 0.154 0.000 2.568 62 S HA 0.926 5.411 4.470 0.026 0.000 0.302 62 S C -0.517 174.160 174.600 0.129 0.000 1.082 62 S CA -0.546 57.727 58.200 0.122 0.000 1.009 62 S CB 2.095 65.338 63.200 0.071 0.000 1.069 62 S HN 0.821 nan 8.310 nan 0.000 0.500 63 A N 1.209 124.093 122.820 0.106 0.000 2.572 63 A HA 0.848 5.183 4.320 0.026 0.000 0.295 63 A C -1.391 176.220 177.584 0.044 0.000 1.072 63 A CA -0.762 51.324 52.037 0.081 0.000 0.691 63 A CB 1.198 20.248 19.000 0.084 0.000 1.291 63 A HN 0.845 nan 8.150 nan 0.000 0.404 64 V N -0.585 119.336 119.914 0.011 0.000 2.925 64 V HA 0.837 4.972 4.120 0.026 0.000 0.311 64 V C -0.621 175.409 176.094 -0.107 0.000 1.104 64 V CA -0.874 61.423 62.300 -0.006 0.000 0.954 64 V CB 1.422 33.282 31.823 0.061 0.000 1.022 64 V HN 1.015 nan 8.190 nan 0.000 0.427 65 V N 1.250 121.102 119.914 -0.104 0.000 2.709 65 V HA 0.951 5.086 4.120 0.026 0.000 0.308 65 V C -0.067 175.973 176.094 -0.090 0.000 1.062 65 V CA -0.228 61.971 62.300 -0.169 0.000 0.901 65 V CB 1.491 33.196 31.823 -0.197 0.000 1.003 65 V HN 1.268 nan 8.190 nan 0.000 0.425 66 S N 2.800 118.392 115.700 -0.179 0.000 2.607 66 S HA 0.836 5.321 4.470 0.026 0.000 0.273 66 S C -1.757 172.676 174.600 -0.279 0.000 1.148 66 S CA -0.766 57.377 58.200 -0.094 0.000 0.833 66 S CB 1.943 65.139 63.200 -0.006 0.000 1.130 66 S HN 0.516 nan 8.310 nan 0.000 0.470 67 Y N 1.030 121.350 120.300 0.032 0.000 2.376 67 Y HA 0.594 5.152 4.550 0.012 0.000 0.340 67 Y C 1.720 177.620 175.900 -0.001 0.000 0.965 67 Y CA -0.211 57.885 58.100 -0.006 0.000 1.078 67 Y CB 1.857 40.324 38.460 0.012 0.000 1.193 67 Y HN 0.942 nan 8.280 nan 0.000 0.452 68 S N 2.611 118.378 115.700 0.112 0.000 2.287 68 S HA -0.367 4.118 4.470 0.026 0.000 0.522 68 S C 1.538 176.180 174.600 0.070 0.000 0.946 68 S CA 2.519 60.764 58.200 0.076 0.000 3.250 68 S CB -1.089 62.154 63.200 0.071 0.000 2.279 68 S HN 1.134 nan 8.310 nan 0.000 0.548 69 G N -0.266 108.578 108.800 0.073 0.000 3.899 69 G HA2 0.564 4.539 3.960 0.026 0.000 0.293 69 G HA3 0.564 4.539 3.960 0.026 0.000 0.293 69 G C -0.302 174.633 174.900 0.059 0.000 1.054 69 G CA 0.321 45.453 45.100 0.054 0.000 0.846 69 G HN 0.466 nan 8.290 nan 0.000 0.525 70 S N -0.626 115.128 115.700 0.090 0.000 2.709 70 S HA 0.683 5.168 4.470 0.026 0.000 0.302 70 S C 0.331 174.997 174.600 0.109 0.000 1.127 70 S CA -0.495 57.765 58.200 0.100 0.000 0.905 70 S CB 1.640 64.921 63.200 0.135 0.000 1.151 70 S HN 0.253 nan 8.310 nan 0.000 0.510 71 S N 1.681 117.443 115.700 0.104 0.000 2.596 71 S HA 0.474 4.960 4.470 0.026 0.000 0.260 71 S C 0.155 174.837 174.600 0.137 0.000 1.336 71 S CA -0.631 57.629 58.200 0.099 0.000 0.993 71 S CB 0.660 63.907 63.200 0.078 0.000 0.923 71 S HN 0.787 nan 8.310 nan 0.000 0.567 72 S N -0.179 115.587 115.700 0.110 0.000 2.570 72 S HA 0.720 5.205 4.470 0.026 0.000 0.286 72 S C -0.741 173.923 174.600 0.107 0.000 1.099 72 S CA -0.677 57.588 58.200 0.108 0.000 0.913 72 S CB 1.977 65.221 63.200 0.073 0.000 1.085 72 S HN 0.724 nan 8.310 nan 0.000 0.480 73 T N 1.036 115.657 114.554 0.112 0.000 2.876 73 T HA 0.729 5.094 4.350 0.026 0.000 0.289 73 T C -0.714 174.030 174.700 0.074 0.000 1.014 73 T CA -0.182 61.984 62.100 0.110 0.000 0.986 73 T CB 1.441 70.414 68.868 0.174 0.000 1.021 73 T HN 1.242 nan 8.240 nan 0.000 0.458 74 T N 1.036 115.634 114.554 0.073 0.000 2.876 74 T HA 0.759 5.125 4.350 0.026 0.000 0.289 74 T C -1.049 173.698 174.700 0.078 0.000 1.014 74 T CA -0.716 61.422 62.100 0.064 0.000 0.986 74 T CB 1.544 70.446 68.868 0.058 0.000 1.021 74 T HN 0.648 nan 8.240 nan 0.000 0.458 75 V N 1.928 121.891 119.914 0.082 0.000 2.876 75 V HA 0.857 4.993 4.120 0.026 0.000 0.312 75 V C -0.863 175.302 176.094 0.118 0.000 1.085 75 V CA -0.308 62.054 62.300 0.103 0.000 0.945 75 V CB 2.521 34.411 31.823 0.112 0.000 1.017 75 V HN 1.212 nan 8.190 nan 0.000 0.428 76 S N 3.583 119.368 115.700 0.141 0.000 2.564 76 S HA 0.802 5.288 4.470 0.026 0.000 0.274 76 S C -2.105 172.650 174.600 0.259 0.000 1.124 76 S CA -0.398 57.900 58.200 0.163 0.000 0.869 76 S CB 1.853 65.121 63.200 0.112 0.000 1.105 76 S HN 0.787 nan 8.310 nan 0.000 0.472 77 Y N 1.426 121.774 120.300 0.080 0.000 2.348 77 Y HA 0.276 4.841 4.550 0.025 0.000 0.321 77 Y C -1.694 174.256 175.900 0.083 0.000 1.163 77 Y CA -0.998 57.148 58.100 0.076 0.000 1.070 77 Y CB 1.021 39.528 38.460 0.079 0.000 1.250 77 Y HN 0.542 nan 8.280 nan 0.000 0.425 78 D N 5.146 125.249 120.400 -0.495 0.000 2.342 78 D HA 0.322 4.977 4.640 0.026 0.000 0.260 78 D C -0.846 175.100 176.300 -0.589 0.000 1.278 78 D CA 0.776 54.528 54.000 -0.414 0.000 0.910 78 D CB 1.333 41.963 40.800 -0.283 0.000 1.079 78 D HN 0.306 nan 8.370 nan 0.000 0.496 79 V N 2.903 122.695 119.914 -0.203 0.000 2.711 79 V HA 0.136 4.271 4.120 0.026 0.000 0.304 79 V C -1.389 174.747 176.094 0.069 0.000 1.097 79 V CA -0.931 61.331 62.300 -0.064 0.000 0.906 79 V CB 2.413 34.301 31.823 0.108 0.000 1.015 79 V HN 0.310 nan 8.190 nan 0.000 0.427 80 D N 5.570 125.983 120.400 0.021 0.000 2.352 80 D HA 0.224 4.879 4.640 0.026 0.000 0.245 80 D C 1.020 177.302 176.300 -0.029 0.000 1.224 80 D CA 0.052 54.065 54.000 0.022 0.000 0.879 80 D CB 1.363 42.126 40.800 -0.063 0.000 1.057 80 D HN 0.621 nan 8.370 nan 0.000 0.491 81 L N 3.657 124.851 121.223 -0.049 0.000 2.376 81 L HA -0.083 4.272 4.340 0.026 0.000 0.219 81 L C 1.894 178.693 176.870 -0.118 0.000 1.133 81 L CA 0.364 55.114 54.840 -0.149 0.000 0.816 81 L CB -0.269 41.560 42.059 -0.382 0.000 0.933 81 L HN 0.345 nan 8.230 nan 0.000 0.449 82 N N 0.130 118.695 118.700 -0.226 0.000 2.494 82 N HA -0.127 4.628 4.740 0.026 0.000 0.182 82 N C 1.301 176.691 175.510 -0.201 0.000 1.076 82 N CA 0.605 53.467 53.050 -0.314 0.000 0.908 82 N CB 0.062 38.023 38.487 -0.876 0.000 0.967 82 N HN 0.148 nan 8.380 nan 0.000 0.449 83 N N -0.876 117.737 118.700 -0.145 0.000 2.398 83 N HA 0.045 4.800 4.740 0.026 0.000 0.188 83 N C 0.842 176.338 175.510 -0.024 0.000 1.122 83 N CA 0.264 53.272 53.050 -0.070 0.000 0.866 83 N CB 0.536 38.989 38.487 -0.055 0.000 0.970 83 N HN 0.123 nan 8.380 nan 0.000 0.462 84 V N -0.378 119.524 119.914 -0.020 0.000 2.806 84 V HA 0.249 4.384 4.120 0.026 0.000 0.239 84 V C 0.800 176.910 176.094 0.026 0.000 1.113 84 V CA 0.441 62.749 62.300 0.014 0.000 1.137 84 V CB 0.431 32.268 31.823 0.023 0.000 0.865 84 V HN 0.018 nan 8.190 nan 0.000 0.482 85 L N 1.675 122.911 121.223 0.021 0.000 2.334 85 L HA 0.479 4.834 4.340 0.026 0.000 0.272 85 L C -2.272 174.642 176.870 0.074 0.000 1.020 85 L CA -1.811 53.057 54.840 0.047 0.000 0.812 85 L CB 1.564 43.649 42.059 0.044 0.000 1.264 85 L HN 0.115 nan 8.230 nan 0.000 0.439 86 P HA 0.081 nan 4.420 nan 0.000 0.273 86 P C -0.077 177.335 177.300 0.186 0.000 1.250 86 P CA -0.272 62.916 63.100 0.145 0.000 0.793 86 P CB 0.706 32.499 31.700 0.155 0.000 1.011 87 E N -0.501 119.839 120.200 0.234 0.000 2.150 87 E HA -0.123 4.243 4.350 0.026 0.000 0.193 87 E C -0.156 176.526 176.600 0.137 0.000 0.985 87 E CA 1.206 57.743 56.400 0.227 0.000 0.814 87 E CB -0.050 29.811 29.700 0.268 0.000 0.752 87 E HN 0.470 nan 8.360 nan 0.000 0.466 88 W N 0.969 122.388 121.300 0.198 0.000 2.478 88 W HA 0.363 5.038 4.660 0.025 0.000 0.318 88 W C -0.252 176.322 176.519 0.093 0.000 1.062 88 W CA -0.781 56.651 57.345 0.146 0.000 1.210 88 W CB 1.227 30.723 29.460 0.060 0.000 1.325 88 W HN -0.262 nan 8.180 nan 0.000 0.496 89 V N 0.397 120.492 119.914 0.302 0.000 3.141 89 V HA 0.686 4.822 4.120 0.026 0.000 0.312 89 V C -0.550 175.612 176.094 0.112 0.000 1.157 89 V CA -1.850 60.541 62.300 0.151 0.000 1.041 89 V CB 2.120 33.978 31.823 0.060 0.000 1.071 89 V HN 0.545 nan 8.190 nan 0.000 0.441 90 R N 0.703 121.211 120.500 0.013 0.000 2.589 90 R HA 0.768 5.123 4.340 0.026 0.000 0.293 90 R C -0.810 175.372 176.300 -0.196 0.000 0.963 90 R CA -0.546 55.529 56.100 -0.040 0.000 0.905 90 R CB 2.154 32.425 30.300 -0.047 0.000 1.144 90 R HN 0.982 nan 8.270 nan 0.000 0.459 91 V N -0.638 119.143 119.914 -0.221 0.000 2.612 91 V HA 0.974 5.110 4.120 0.026 0.000 0.301 91 V C 0.080 176.035 176.094 -0.231 0.000 1.046 91 V CA -0.323 61.738 62.300 -0.398 0.000 0.946 91 V CB 1.585 33.112 31.823 -0.492 0.000 1.003 91 V HN 0.880 nan 8.190 nan 0.000 0.459 92 G N 2.817 111.194 108.800 -0.705 0.000 2.649 92 G HA2 0.657 4.632 3.960 0.026 0.000 0.290 92 G HA3 0.657 4.632 3.960 0.026 0.000 0.290 92 G C -1.771 172.624 174.900 -0.842 0.000 1.426 92 G CA -1.082 43.569 45.100 -0.748 0.000 0.794 92 G HN 0.901 nan 8.290 nan 0.000 0.483 93 L N 1.069 121.930 121.223 -0.604 0.000 2.346 93 L HA 0.723 5.078 4.340 0.026 0.000 0.276 93 L C 0.290 177.120 176.870 -0.066 0.000 1.006 93 L CA -0.893 53.665 54.840 -0.470 0.000 0.817 93 L CB 2.240 43.780 42.059 -0.865 0.000 1.272 93 L HN 0.711 nan 8.230 nan 0.000 0.421 94 S N 1.682 117.352 115.700 -0.050 0.000 2.568 94 S HA 0.967 5.452 4.470 0.026 0.000 0.293 94 S C -0.796 173.701 174.600 -0.172 0.000 1.089 94 S CA -0.587 57.536 58.200 -0.128 0.000 0.945 94 S CB 2.525 65.545 63.200 -0.301 0.000 1.077 94 S HN 0.831 nan 8.310 nan 0.000 0.485 95 A N 1.403 124.135 122.820 -0.147 0.000 2.572 95 A HA 0.915 5.250 4.320 0.026 0.000 0.295 95 A C -0.317 177.216 177.584 -0.084 0.000 1.072 95 A CA -0.653 51.319 52.037 -0.108 0.000 0.691 95 A CB 1.399 20.343 19.000 -0.093 0.000 1.291 95 A HN 1.563 nan 8.150 nan 0.000 0.404 96 T N -1.096 113.425 114.554 -0.056 0.000 2.906 96 T HA 0.858 5.223 4.350 0.026 0.000 0.295 96 T C -0.156 174.531 174.700 -0.022 0.000 1.075 96 T CA -0.111 61.963 62.100 -0.044 0.000 1.005 96 T CB 1.536 70.374 68.868 -0.051 0.000 1.136 96 T HN 1.541 nan 8.240 nan 0.000 0.498 97 T N -1.473 113.065 114.554 -0.027 0.000 2.924 97 T HA 0.836 5.202 4.350 0.026 0.000 0.291 97 T C 0.597 175.256 174.700 -0.068 0.000 1.045 97 T CA -0.324 61.758 62.100 -0.031 0.000 1.015 97 T CB 1.708 70.570 68.868 -0.010 0.000 1.103 97 T HN 0.978 nan 8.240 nan 0.000 0.496 98 G N -0.057 108.677 108.800 -0.110 0.000 3.434 98 G HA2 0.447 4.422 3.960 0.026 0.000 0.197 98 G HA3 0.447 4.422 3.960 0.026 0.000 0.197 98 G C 0.558 175.340 174.900 -0.197 0.000 1.559 98 G CA -0.257 44.746 45.100 -0.161 0.000 0.852 98 G HN 0.707 nan 8.290 nan 0.000 0.682 99 L N -0.936 120.090 121.223 -0.329 0.000 2.102 99 L HA 0.372 4.727 4.340 0.026 0.000 0.202 99 L C 0.501 177.068 176.870 -0.505 0.000 1.076 99 L CA 0.570 55.139 54.840 -0.452 0.000 0.761 99 L CB -0.389 41.281 42.059 -0.648 0.000 0.921 99 L HN 0.292 nan 8.230 nan 0.000 0.444 100 Y N 1.195 121.405 120.300 -0.149 0.000 2.301 100 Y HA 0.408 4.973 4.550 0.026 0.000 0.328 100 Y C 0.554 176.396 175.900 -0.096 0.000 1.242 100 Y CA -0.843 57.191 58.100 -0.110 0.000 1.323 100 Y CB 0.372 38.758 38.460 -0.122 0.000 1.266 100 Y HN 0.136 nan 8.280 nan 0.000 0.527 101 K N 0.352 120.837 120.400 0.142 0.000 2.175 101 K HA 0.833 5.168 4.320 0.026 0.000 0.257 101 K C -1.506 175.148 176.600 0.091 0.000 1.026 101 K CA -1.130 55.202 56.287 0.075 0.000 0.866 101 K CB 3.109 35.641 32.500 0.052 0.000 1.474 101 K HN 0.751 nan 8.250 nan 0.000 0.442 102 E N -0.480 119.768 120.200 0.079 0.000 2.365 102 E HA 0.046 4.412 4.350 0.026 0.000 0.280 102 E C -1.519 175.133 176.600 0.086 0.000 1.188 102 E CA -0.953 55.502 56.400 0.092 0.000 0.931 102 E CB 0.320 30.089 29.700 0.114 0.000 1.201 102 E HN 0.709 nan 8.360 nan 0.000 0.423 103 T N -0.009 114.602 114.554 0.094 0.000 2.907 103 T HA 0.411 4.777 4.350 0.026 0.000 0.298 103 T C -0.124 174.637 174.700 0.102 0.000 1.017 103 T CA -0.564 61.587 62.100 0.085 0.000 1.118 103 T CB 0.206 69.124 68.868 0.084 0.000 0.948 103 T HN 0.483 nan 8.240 nan 0.000 0.531 104 N N 1.253 119.990 118.700 0.062 0.000 2.918 104 N HA 0.311 5.067 4.740 0.026 0.000 0.270 104 N C -0.735 174.784 175.510 0.015 0.000 1.536 104 N CA -0.491 52.593 53.050 0.057 0.000 0.877 104 N CB 1.294 39.786 38.487 0.008 0.000 1.190 104 N HN 0.777 nan 8.380 nan 0.000 0.492 105 T N 0.740 115.341 114.554 0.078 0.000 2.795 105 T HA 0.575 4.941 4.350 0.026 0.000 0.282 105 T C -0.420 174.345 174.700 0.108 0.000 0.980 105 T CA -0.434 61.684 62.100 0.031 0.000 1.012 105 T CB 0.454 69.338 68.868 0.028 0.000 0.936 105 T HN 0.159 nan 8.240 nan 0.000 0.457 106 I N 5.832 126.419 120.570 0.029 0.000 2.406 106 I HA 0.297 4.482 4.170 0.026 0.000 0.290 106 I C 0.109 176.392 176.117 0.277 0.000 0.999 106 I CA -0.756 60.629 61.300 0.141 0.000 1.124 106 I CB 1.972 39.966 38.000 -0.009 0.000 1.289 106 I HN 0.532 nan 8.210 nan 0.000 0.441 107 L N 3.961 125.403 121.223 0.366 0.000 2.357 107 L HA 0.276 4.631 4.340 0.026 0.000 0.211 107 L C 0.701 177.815 176.870 0.406 0.000 1.075 107 L CA 0.650 55.705 54.840 0.359 0.000 0.830 107 L CB -0.519 41.674 42.059 0.223 0.000 0.996 107 L HN 0.733 nan 8.230 nan 0.000 0.467 108 S N -3.026 112.926 115.700 0.420 0.000 2.588 108 S HA 0.571 5.056 4.470 0.026 0.000 0.269 108 S C -2.034 172.900 174.600 0.557 0.000 1.157 108 S CA -0.737 57.629 58.200 0.277 0.000 0.824 108 S CB 2.114 65.253 63.200 -0.102 0.000 1.126 108 S HN 0.075 nan 8.310 nan 0.000 0.464 109 W N 2.163 123.641 121.300 0.296 0.000 3.405 109 W HA 0.675 5.348 4.660 0.021 0.000 0.329 109 W C -1.306 175.345 176.519 0.219 0.000 1.142 109 W CA -0.312 57.281 57.345 0.414 0.000 1.235 109 W CB 1.600 31.481 29.460 0.701 0.000 1.341 109 W HN 1.273 nan 8.180 nan 0.000 0.481 110 S N 4.574 120.346 115.700 0.121 0.000 2.570 110 S HA 0.890 5.375 4.470 0.026 0.000 0.286 110 S C -1.636 172.614 174.600 -0.584 0.000 1.099 110 S CA -0.616 57.350 58.200 -0.389 0.000 0.913 110 S CB 2.670 65.753 63.200 -0.194 0.000 1.085 110 S HN 0.639 nan 8.310 nan 0.000 0.480 111 F N 0.958 120.101 119.950 -1.346 0.000 2.588 111 F HA 0.650 5.192 4.527 0.024 0.000 0.314 111 F C -1.259 174.114 175.800 -0.711 0.000 1.134 111 F CA -0.013 57.349 58.000 -1.062 0.000 0.961 111 F CB 2.027 40.157 39.000 -1.450 0.000 1.239 111 F HN 0.777 nan 8.300 nan 0.000 0.448 112 T N 3.462 117.371 114.554 -1.074 0.000 2.886 112 T HA 0.616 4.981 4.350 0.026 0.000 0.292 112 T C -1.251 172.943 174.700 -0.843 0.000 1.012 112 T CA -0.879 60.811 62.100 -0.682 0.000 0.982 112 T CB 1.652 70.381 68.868 -0.233 0.000 1.018 112 T HN 0.569 nan 8.240 nan 0.000 0.451 113 S N 1.898 117.308 115.700 -0.483 0.000 2.575 113 S HA 0.666 5.151 4.470 0.026 0.000 0.278 113 S C -1.490 173.085 174.600 -0.043 0.000 1.139 113 S CA -0.811 57.281 58.200 -0.181 0.000 0.954 113 S CB 0.814 64.035 63.200 0.034 0.000 1.054 113 S HN 0.618 nan 8.310 nan 0.000 0.483 114 K N 2.167 122.566 120.400 -0.002 0.000 2.422 114 K HA 0.670 5.006 4.320 0.026 0.000 0.251 114 K C -1.856 174.734 176.600 -0.016 0.000 0.933 114 K CA -0.804 55.471 56.287 -0.020 0.000 0.798 114 K CB 2.075 34.546 32.500 -0.048 0.000 1.238 114 K HN 0.375 nan 8.250 nan 0.000 0.428 115 L N 2.751 123.936 121.223 -0.064 0.000 2.406 115 L HA 0.459 4.814 4.340 0.026 0.000 0.270 115 L C -1.601 175.181 176.870 -0.148 0.000 0.982 115 L CA -0.352 54.409 54.840 -0.132 0.000 0.843 115 L CB 1.314 43.230 42.059 -0.238 0.000 1.225 115 L HN 0.466 nan 8.230 nan 0.000 0.412 116 K N 1.829 122.138 120.400 -0.152 0.000 2.259 116 K HA 0.871 5.206 4.320 0.026 0.000 0.249 116 K C -0.040 176.452 176.600 -0.179 0.000 0.942 116 K CA -0.397 55.808 56.287 -0.137 0.000 0.816 116 K CB 2.012 34.454 32.500 -0.096 0.000 1.155 116 K HN 0.739 nan 8.250 nan 0.000 0.428 117 T N -2.543 111.924 114.554 -0.145 0.000 2.598 117 T HA 0.292 4.658 4.350 0.026 0.000 0.254 117 T C 0.906 175.548 174.700 -0.095 0.000 0.889 117 T CA -0.571 61.441 62.100 -0.147 0.000 1.091 117 T CB 0.343 69.130 68.868 -0.136 0.000 1.437 117 T HN 0.475 nan 8.240 nan 0.000 0.542 118 N N 1.213 119.866 118.700 -0.078 0.000 2.006 118 N HA -0.056 4.699 4.740 0.026 0.000 0.196 118 N C 0.745 176.229 175.510 -0.044 0.000 1.070 118 N CA 1.516 54.535 53.050 -0.052 0.000 0.859 118 N CB -0.246 38.217 38.487 -0.041 0.000 1.060 118 N HN 0.757 nan 8.380 nan 0.000 0.424 119 S N 0.044 115.721 115.700 -0.039 0.000 2.528 119 S HA 0.378 4.863 4.470 0.026 0.000 0.277 119 S C 0.890 175.469 174.600 -0.035 0.000 1.297 119 S CA -0.422 57.759 58.200 -0.031 0.000 1.052 119 S CB 1.656 64.843 63.200 -0.023 0.000 0.917 119 S HN 0.387 nan 8.310 nan 0.000 0.492 120 A N 3.391 126.193 122.820 -0.031 0.000 2.131 120 A HA 0.104 4.439 4.320 0.026 0.000 0.220 120 A C 2.159 179.729 177.584 -0.023 0.000 1.158 120 A CA 1.480 53.499 52.037 -0.030 0.000 0.665 120 A CB -1.243 17.741 19.000 -0.027 0.000 0.795 120 A HN 1.467 nan 8.150 nan 0.000 0.460 121 A N -1.216 121.593 122.820 -0.019 0.000 2.239 121 A HA 0.167 4.502 4.320 0.026 0.000 0.209 121 A C 0.564 178.143 177.584 -0.009 0.000 1.171 121 A CA 0.970 53.001 52.037 -0.010 0.000 0.768 121 A CB -0.167 18.829 19.000 -0.007 0.000 0.790 121 A HN 0.346 nan 8.150 nan 0.000 0.478 122 D N 0.081 120.469 120.400 -0.021 0.000 2.358 122 D HA 0.473 5.128 4.640 0.026 0.000 0.253 122 D C -0.744 175.528 176.300 -0.046 0.000 1.288 122 D CA -0.087 53.898 54.000 -0.024 0.000 0.950 122 D CB 0.300 41.081 40.800 -0.031 0.000 1.197 122 D HN 0.462 nan 8.370 nan 0.000 0.550 123 E N 1.668 121.848 120.200 -0.033 0.000 2.432 123 E HA 0.365 4.730 4.350 0.026 0.000 0.279 123 E C -0.954 175.636 176.600 -0.016 0.000 1.099 123 E CA -1.150 55.218 56.400 -0.052 0.000 0.859 123 E CB 1.346 31.015 29.700 -0.051 0.000 1.402 123 E HN 0.369 nan 8.360 nan 0.000 0.451 124 N N 0.006 118.689 118.700 -0.029 0.000 2.494 124 N HA 0.530 5.285 4.740 0.026 0.000 0.270 124 N C -1.642 173.873 175.510 0.008 0.000 1.285 124 N CA -0.634 52.427 53.050 0.019 0.000 0.812 124 N CB 2.484 41.013 38.487 0.070 0.000 1.557 124 N HN 0.327 nan 8.380 nan 0.000 0.487 125 S N 0.761 116.484 115.700 0.038 0.000 2.536 125 S HA 0.616 5.101 4.470 0.026 0.000 0.271 125 S C -1.718 172.923 174.600 0.069 0.000 1.134 125 S CA -0.777 57.440 58.200 0.028 0.000 0.897 125 S CB 0.981 64.182 63.200 0.001 0.000 1.094 125 S HN 0.515 nan 8.310 nan 0.000 0.473 126 L N 3.940 125.202 121.223 0.066 0.000 2.436 126 L HA 0.617 4.973 4.340 0.026 0.000 0.268 126 L C -1.672 175.222 176.870 0.041 0.000 0.974 126 L CA -0.473 54.431 54.840 0.107 0.000 0.826 126 L CB 2.106 44.286 42.059 0.202 0.000 1.291 126 L HN 1.050 nan 8.230 nan 0.000 0.406 127 H N 4.186 123.205 119.070 -0.085 0.000 2.947 127 H HA 0.596 5.167 4.556 0.024 0.000 0.354 127 H C -1.564 173.636 175.328 -0.214 0.000 1.085 127 H CA -0.440 55.472 56.048 -0.227 0.000 1.253 127 H CB 1.638 31.279 29.762 -0.203 0.000 1.757 127 H HN 0.395 nan 8.280 nan 0.000 0.523 128 F N 1.813 121.121 119.950 -1.069 0.000 2.588 128 F HA 0.778 5.320 4.527 0.025 0.000 0.314 128 F C -1.249 173.803 175.800 -1.246 0.000 1.069 128 F CA -1.066 56.253 58.000 -1.134 0.000 0.931 128 F CB 1.985 40.186 39.000 -1.332 0.000 1.260 128 F HN 0.470 nan 8.300 nan 0.000 0.465 129 S N 2.260 117.511 115.700 -0.749 0.000 2.689 129 S HA 0.690 5.175 4.470 0.026 0.000 0.274 129 S C -2.061 172.262 174.600 -0.462 0.000 1.176 129 S CA -0.386 57.514 58.200 -0.501 0.000 1.014 129 S CB 0.170 63.273 63.200 -0.163 0.000 1.071 129 S HN 0.520 nan 8.310 nan 0.000 0.478 130 F N 3.705 123.625 119.950 -0.050 0.000 2.449 130 F HA 0.463 5.004 4.527 0.023 0.000 0.342 130 F C 0.172 175.747 175.800 -0.376 0.000 1.127 130 F CA -0.657 57.209 58.000 -0.223 0.000 0.975 130 F CB 1.374 40.120 39.000 -0.422 0.000 1.146 130 F HN 0.541 nan 8.300 nan 0.000 0.444 131 H N 2.960 122.008 119.070 -0.038 0.000 2.551 131 H HA 0.493 5.061 4.556 0.020 0.000 0.321 131 H C -0.379 174.868 175.328 -0.135 0.000 1.028 131 H CA -0.941 55.082 56.048 -0.042 0.000 1.215 131 H CB 0.995 30.767 29.762 0.018 0.000 1.414 131 H HN 0.488 nan 8.280 nan 0.000 0.480 132 K N 0.960 121.311 120.400 -0.081 0.000 0.975 132 K HA -0.226 4.110 4.320 0.026 0.000 0.771 132 K C -1.275 175.108 176.600 -0.361 0.000 2.087 132 K CA 0.770 57.038 56.287 -0.031 0.000 1.461 132 K CB -0.237 32.329 32.500 0.109 0.000 2.591 132 K HN 0.369 nan 8.250 nan 0.000 0.353 133 F N -0.173 119.821 119.950 0.074 0.000 2.578 133 F HA 0.276 4.817 4.527 0.024 0.000 0.311 133 F C 0.607 176.412 175.800 0.009 0.000 1.094 133 F CA -0.678 57.325 58.000 0.006 0.000 0.923 133 F CB 1.983 40.942 39.000 -0.068 0.000 1.230 133 F HN 0.451 nan 8.300 nan 0.000 0.450 134 S N 1.101 116.888 115.700 0.145 0.000 2.559 134 S HA -0.034 4.452 4.470 0.026 0.000 0.282 134 S C 1.102 175.761 174.600 0.097 0.000 1.336 134 S CA -0.138 58.120 58.200 0.097 0.000 1.037 134 S CB 0.725 63.962 63.200 0.061 0.000 0.853 134 S HN 0.756 nan 8.310 nan 0.000 0.523 135 Q N 1.748 121.593 119.800 0.076 0.000 2.224 135 Q HA -0.053 4.302 4.340 0.026 0.000 0.203 135 Q C 0.475 176.508 176.000 0.055 0.000 0.970 135 Q CA 0.894 56.740 55.803 0.072 0.000 0.865 135 Q CB -0.148 28.631 28.738 0.067 0.000 0.922 135 Q HN 0.757 nan 8.270 nan 0.000 0.445 136 N N 1.043 119.765 118.700 0.037 0.000 2.841 136 N HA 0.165 4.921 4.740 0.026 0.000 0.257 136 N C -2.664 172.846 175.510 -0.001 0.000 1.396 136 N CA -1.618 51.442 53.050 0.017 0.000 0.823 136 N CB 1.122 39.613 38.487 0.007 0.000 1.162 136 N HN -0.139 nan 8.380 nan 0.000 0.503 137 P HA 0.107 nan 4.420 nan 0.000 0.271 137 P C -0.066 177.188 177.300 -0.076 0.000 1.380 137 P CA -0.104 62.980 63.100 -0.027 0.000 0.992 137 P CB 0.707 32.391 31.700 -0.026 0.000 1.230 138 K N 1.697 122.028 120.400 -0.116 0.000 2.515 138 K HA -0.085 4.250 4.320 0.026 0.000 0.196 138 K C 0.407 176.705 176.600 -0.504 0.000 1.038 138 K CA 0.986 57.127 56.287 -0.243 0.000 0.967 138 K CB 0.026 32.396 32.500 -0.217 0.000 0.780 138 K HN 0.505 nan 8.250 nan 0.000 0.483 139 D N -0.179 120.020 120.400 -0.334 0.000 2.462 139 D HA 0.067 4.723 4.640 0.026 0.000 0.221 139 D C 0.096 176.291 176.300 -0.176 0.000 1.173 139 D CA -0.103 53.646 54.000 -0.418 0.000 0.831 139 D CB 0.049 40.721 40.800 -0.213 0.000 1.001 139 D HN -0.005 nan 8.370 nan 0.000 0.499 140 L N 0.414 121.626 121.223 -0.018 0.000 2.365 140 L HA 0.495 4.851 4.340 0.026 0.000 0.273 140 L C -0.445 176.525 176.870 0.168 0.000 1.000 140 L CA -1.167 53.720 54.840 0.080 0.000 0.819 140 L CB 2.545 44.606 42.059 0.004 0.000 1.284 140 L HN -0.219 nan 8.230 nan 0.000 0.418 141 I N 4.063 124.699 120.570 0.110 0.000 2.291 141 I HA 0.237 4.422 4.170 0.026 0.000 0.290 141 I C -0.215 175.916 176.117 0.022 0.000 1.050 141 I CA -0.067 61.261 61.300 0.046 0.000 1.245 141 I CB 0.725 38.684 38.000 -0.069 0.000 1.405 141 I HN 0.285 nan 8.210 nan 0.000 0.478 142 L N 7.305 128.540 121.223 0.021 0.000 2.290 142 L HA 0.410 4.766 4.340 0.026 0.000 0.284 142 L C -0.125 176.744 176.870 -0.002 0.000 1.078 142 L CA -0.306 54.533 54.840 -0.000 0.000 0.815 142 L CB 0.575 42.636 42.059 0.004 0.000 1.162 142 L HN 0.584 nan 8.230 nan 0.000 0.435 143 Q N 2.042 121.835 119.800 -0.012 0.000 2.337 143 Q HA 0.546 4.902 4.340 0.026 0.000 0.270 143 Q C 0.464 176.451 176.000 -0.023 0.000 1.043 143 Q CA -0.056 55.736 55.803 -0.018 0.000 0.794 143 Q CB 2.584 31.309 28.738 -0.020 0.000 1.281 143 Q HN 0.847 nan 8.270 nan 0.000 0.446 144 G N 2.806 111.592 108.800 -0.023 0.000 2.536 144 G HA2 -0.314 3.662 3.960 0.026 0.000 0.280 144 G HA3 -0.314 3.662 3.960 0.026 0.000 0.280 144 G C 0.053 174.953 174.900 -0.001 0.000 1.152 144 G CA 0.341 45.427 45.100 -0.022 0.000 0.970 144 G HN 0.709 nan 8.290 nan 0.000 0.549 145 D N 2.085 122.492 120.400 0.012 0.000 2.339 145 D HA 0.427 5.082 4.640 0.026 0.000 0.217 145 D C 1.539 177.929 176.300 0.151 0.000 1.050 145 D CA 0.884 54.921 54.000 0.061 0.000 0.856 145 D CB -0.184 40.652 40.800 0.059 0.000 0.922 145 D HN 0.915 nan 8.370 nan 0.000 0.518 146 A N 1.244 124.105 122.820 0.069 0.000 2.580 146 A HA 0.281 4.616 4.320 0.026 0.000 0.244 146 A C -0.074 177.597 177.584 0.147 0.000 1.045 146 A CA 0.386 52.443 52.037 0.032 0.000 0.761 146 A CB -0.757 18.211 19.000 -0.053 0.000 0.962 146 A HN 0.228 nan 8.150 nan 0.000 0.512 147 F N 0.204 120.101 119.950 -0.087 0.000 2.654 147 F HA 0.710 5.254 4.527 0.028 0.000 0.308 147 F C -0.140 175.609 175.800 -0.085 0.000 1.108 147 F CA -0.515 57.442 58.000 -0.071 0.000 0.957 147 F CB 1.118 40.092 39.000 -0.043 0.000 1.309 147 F HN 0.530 nan 8.300 nan 0.000 0.446 148 T N 0.308 114.823 114.554 -0.065 0.000 2.767 148 T HA 0.542 4.907 4.350 0.026 0.000 0.284 148 T C -0.584 174.141 174.700 0.041 0.000 0.973 148 T CA -0.533 61.495 62.100 -0.120 0.000 0.996 148 T CB 1.097 69.957 68.868 -0.013 0.000 0.927 148 T HN 0.827 nan 8.240 nan 0.000 0.456 149 D N 1.906 122.285 120.400 -0.034 0.000 2.511 149 D HA 0.242 4.898 4.640 0.026 0.000 0.276 149 D C 1.540 177.913 176.300 0.122 0.000 1.220 149 D CA -0.419 53.663 54.000 0.136 0.000 1.077 149 D CB 0.332 41.190 40.800 0.097 0.000 1.126 149 D HN 0.474 nan 8.370 nan 0.000 0.583 150 S N -1.319 114.457 115.700 0.128 0.000 2.447 150 S HA -0.133 4.352 4.470 0.026 0.000 0.233 150 S C 0.827 175.477 174.600 0.083 0.000 1.006 150 S CA 0.658 58.916 58.200 0.097 0.000 0.957 150 S CB -0.342 62.910 63.200 0.086 0.000 0.773 150 S HN 0.424 nan 8.310 nan 0.000 0.507 151 D N 1.421 121.871 120.400 0.083 0.000 2.349 151 D HA 0.245 4.900 4.640 0.026 0.000 0.224 151 D C 1.518 177.876 176.300 0.098 0.000 1.029 151 D CA 0.786 54.834 54.000 0.081 0.000 0.879 151 D CB -0.245 40.600 40.800 0.075 0.000 0.906 151 D HN 0.584 nan 8.370 nan 0.000 0.528 152 G N 0.895 109.759 108.800 0.106 0.000 2.155 152 G HA2 -0.291 3.684 3.960 0.026 0.000 0.257 152 G HA3 -0.291 3.684 3.960 0.026 0.000 0.257 152 G C 0.263 175.295 174.900 0.220 0.000 0.983 152 G CA -0.186 45.004 45.100 0.149 0.000 0.676 152 G HN 0.257 nan 8.290 nan 0.000 0.528 153 N N -0.121 118.665 118.700 0.144 0.000 2.529 153 N HA 0.419 5.174 4.740 0.026 0.000 0.278 153 N C 0.027 175.497 175.510 -0.067 0.000 1.146 153 N CA -0.389 52.740 53.050 0.133 0.000 0.980 153 N CB 1.718 40.245 38.487 0.067 0.000 1.124 153 N HN 0.317 nan 8.380 nan 0.000 0.458 154 L N 2.247 123.323 121.223 -0.245 0.000 2.278 154 L HA 0.219 4.575 4.340 0.026 0.000 0.287 154 L C -0.185 176.412 176.870 -0.455 0.000 1.072 154 L CA 0.015 54.509 54.840 -0.577 0.000 0.819 154 L CB 0.326 41.670 42.059 -1.191 0.000 1.176 154 L HN 0.306 nan 8.230 nan 0.000 0.435 155 E N 6.243 126.082 120.200 -0.601 0.000 2.055 155 E HA 0.161 4.526 4.350 0.026 0.000 0.274 155 E C 0.706 177.062 176.600 -0.407 0.000 0.949 155 E CA -0.169 55.887 56.400 -0.572 0.000 0.775 155 E CB 1.562 30.631 29.700 -1.052 0.000 1.097 155 E HN 0.786 nan 8.360 nan 0.000 0.404 156 L N 1.367 122.446 121.223 -0.239 0.000 2.156 156 L HA -0.065 4.291 4.340 0.026 0.000 0.208 156 L C 1.326 178.157 176.870 -0.065 0.000 1.095 156 L CA 1.043 55.783 54.840 -0.165 0.000 0.770 156 L CB -0.165 41.791 42.059 -0.171 0.000 0.914 156 L HN 0.392 nan 8.230 nan 0.000 0.439 157 T N -2.892 111.644 114.554 -0.029 0.000 2.950 157 T HA 0.310 4.675 4.350 0.026 0.000 0.288 157 T C -0.150 174.645 174.700 0.159 0.000 1.035 157 T CA -0.995 61.132 62.100 0.045 0.000 1.028 157 T CB 1.635 70.515 68.868 0.020 0.000 1.109 157 T HN -0.088 nan 8.240 nan 0.000 0.514 158 K N 1.147 121.642 120.400 0.159 0.000 2.491 158 K HA 0.347 4.683 4.320 0.026 0.000 0.279 158 K C -0.674 176.036 176.600 0.184 0.000 1.026 158 K CA -0.063 56.334 56.287 0.183 0.000 1.070 158 K CB 0.142 32.677 32.500 0.058 0.000 0.887 158 K HN 0.452 nan 8.250 nan 0.000 0.481 159 V N 1.712 121.786 119.914 0.265 0.000 2.709 159 V HA 0.183 4.318 4.120 0.026 0.000 0.308 159 V C 0.077 176.248 176.094 0.128 0.000 1.062 159 V CA -1.218 61.201 62.300 0.197 0.000 0.901 159 V CB 1.647 33.627 31.823 0.261 0.000 1.003 159 V HN 0.890 nan 8.190 nan 0.000 0.425 160 S N 1.976 117.719 115.700 0.071 0.000 2.579 160 S HA 0.144 4.629 4.470 0.026 0.000 0.275 160 S C 1.695 176.323 174.600 0.048 0.000 1.345 160 S CA 0.414 58.633 58.200 0.032 0.000 1.031 160 S CB 1.294 64.509 63.200 0.024 0.000 0.892 160 S HN 1.449 nan 8.310 nan 0.000 0.529 161 S N 2.986 118.697 115.700 0.020 0.000 2.390 161 S HA -0.270 4.216 4.470 0.026 0.000 0.234 161 S C 1.931 176.555 174.600 0.040 0.000 1.063 161 S CA 2.421 60.638 58.200 0.028 0.000 1.108 161 S CB -1.710 61.495 63.200 0.008 0.000 0.975 161 S HN 0.970 nan 8.310 nan 0.000 0.442 162 S N 0.885 116.604 115.700 0.032 0.000 2.399 162 S HA -0.052 4.433 4.470 0.026 0.000 0.235 162 S C 1.910 176.537 174.600 0.045 0.000 1.063 162 S CA 1.723 59.943 58.200 0.034 0.000 1.070 162 S CB -1.439 61.779 63.200 0.029 0.000 0.904 162 S HN 1.738 nan 8.310 nan 0.000 0.456 163 G N 0.575 109.410 108.800 0.059 0.000 2.192 163 G HA2 -0.120 3.856 3.960 0.026 0.000 0.193 163 G HA3 -0.120 3.856 3.960 0.026 0.000 0.193 163 G C -0.667 174.275 174.900 0.069 0.000 0.999 163 G CA -0.062 45.079 45.100 0.069 0.000 0.659 163 G HN 0.478 nan 8.290 nan 0.000 0.503 164 D N 1.981 122.419 120.400 0.062 0.000 2.192 164 D HA 0.435 5.090 4.640 0.026 0.000 0.246 164 D C -2.487 173.851 176.300 0.062 0.000 1.042 164 D CA -1.097 52.937 54.000 0.057 0.000 0.847 164 D CB 2.557 43.384 40.800 0.044 0.000 1.186 164 D HN 0.116 nan 8.370 nan 0.000 0.461 165 P HA 0.057 nan 4.420 nan 0.000 0.275 165 P C -0.491 176.838 177.300 0.048 0.000 1.227 165 P CA -0.465 62.674 63.100 0.065 0.000 0.781 165 P CB 1.133 32.873 31.700 0.066 0.000 0.906 166 Q N 1.293 121.119 119.800 0.042 0.000 2.227 166 Q HA 0.493 4.848 4.340 0.026 0.000 0.245 166 Q C 0.813 176.817 176.000 0.007 0.000 0.926 166 Q CA -0.437 55.378 55.803 0.019 0.000 0.895 166 Q CB 0.812 29.556 28.738 0.011 0.000 1.230 166 Q HN 0.531 nan 8.270 nan 0.000 0.450 167 G N 0.233 109.024 108.800 -0.015 0.000 2.504 167 G HA2 0.266 4.242 3.960 0.026 0.000 0.288 167 G HA3 0.266 4.242 3.960 0.026 0.000 0.288 167 G C -0.188 174.684 174.900 -0.046 0.000 1.182 167 G CA -0.787 44.289 45.100 -0.041 0.000 0.894 167 G HN 0.861 nan 8.290 nan 0.000 0.521 168 N N -0.888 117.775 118.700 -0.063 0.000 2.714 168 N HA -0.207 4.548 4.740 0.026 0.000 0.252 168 N C 0.009 175.494 175.510 -0.041 0.000 1.014 168 N CA 0.808 53.823 53.050 -0.058 0.000 0.735 168 N CB -0.731 37.718 38.487 -0.063 0.000 0.924 168 N HN 0.653 nan 8.380 nan 0.000 0.540 169 S N -1.589 114.093 115.700 -0.030 0.000 2.549 169 S HA 0.781 5.267 4.470 0.026 0.000 0.297 169 S C 0.172 174.752 174.600 -0.033 0.000 1.115 169 S CA -0.986 57.201 58.200 -0.021 0.000 1.059 169 S CB 2.409 65.612 63.200 0.005 0.000 1.046 169 S HN 0.198 nan 8.310 nan 0.000 0.506 170 V N -0.530 119.361 119.914 -0.038 0.000 2.628 170 V HA 0.993 5.129 4.120 0.026 0.000 0.306 170 V C 0.365 176.431 176.094 -0.047 0.000 1.045 170 V CA -0.542 61.724 62.300 -0.057 0.000 0.905 170 V CB 1.001 32.780 31.823 -0.073 0.000 0.997 170 V HN 1.226 nan 8.190 nan 0.000 0.436 171 G N 3.060 111.822 108.800 -0.064 0.000 2.696 171 G HA2 0.803 4.778 3.960 0.026 0.000 0.295 171 G HA3 0.803 4.778 3.960 0.026 0.000 0.295 171 G C -1.307 173.542 174.900 -0.086 0.000 1.398 171 G CA -1.095 43.969 45.100 -0.060 0.000 0.920 171 G HN 0.738 nan 8.290 nan 0.000 0.492 172 R N -0.356 120.104 120.500 -0.066 0.000 2.626 172 R HA 0.706 5.061 4.340 0.026 0.000 0.274 172 R C -1.217 175.057 176.300 -0.043 0.000 1.031 172 R CA -0.939 55.139 56.100 -0.036 0.000 0.898 172 R CB 2.536 32.855 30.300 0.031 0.000 1.222 172 R HN 0.795 nan 8.270 nan 0.000 0.455 173 A N 3.875 126.648 122.820 -0.077 0.000 2.335 173 A HA 0.674 5.009 4.320 0.026 0.000 0.304 173 A C -0.751 176.850 177.584 0.028 0.000 1.118 173 A CA -0.708 51.300 52.037 -0.050 0.000 0.757 173 A CB 0.895 19.821 19.000 -0.124 0.000 1.188 173 A HN 0.559 nan 8.150 nan 0.000 0.460 174 L N 1.784 123.063 121.223 0.092 0.000 2.342 174 L HA 0.552 4.908 4.340 0.026 0.000 0.271 174 L C -0.385 176.609 176.870 0.207 0.000 1.008 174 L CA -0.726 54.189 54.840 0.126 0.000 0.818 174 L CB 1.678 43.737 42.059 -0.000 0.000 1.296 174 L HN 0.751 nan 8.230 nan 0.000 0.427 175 F N 0.605 120.591 119.950 0.061 0.000 2.484 175 F HA 0.104 4.647 4.527 0.027 0.000 0.360 175 F C 0.962 176.751 175.800 -0.018 0.000 1.101 175 F CA 0.147 58.070 58.000 -0.128 0.000 1.251 175 F CB 0.534 39.197 39.000 -0.561 0.000 1.132 175 F HN 0.324 nan 8.300 nan 0.000 0.570 176 Y N 3.820 123.560 120.300 -0.933 0.000 2.070 176 Y HA -0.079 4.486 4.550 0.025 0.000 0.280 176 Y C 1.514 177.200 175.900 -0.358 0.000 1.148 176 Y CA 1.517 59.265 58.100 -0.588 0.000 1.125 176 Y CB -0.481 37.609 38.460 -0.617 0.000 0.975 176 Y HN 0.615 nan 8.280 nan 0.000 0.492 177 A N 1.712 124.392 122.820 -0.233 0.000 2.440 177 A HA 0.238 4.573 4.320 0.026 0.000 0.251 177 A C -2.306 175.412 177.584 0.224 0.000 1.089 177 A CA -1.379 50.720 52.037 0.104 0.000 0.779 177 A CB -0.621 18.556 19.000 0.296 0.000 1.022 177 A HN 0.162 nan 8.150 nan 0.000 0.492 178 P HA 0.260 nan 4.420 nan 0.000 0.272 178 P C -0.718 176.868 177.300 0.476 0.000 1.223 178 P CA -0.094 63.177 63.100 0.285 0.000 0.784 178 P CB 0.714 32.549 31.700 0.225 0.000 0.923 179 V N 2.418 122.591 119.914 0.433 0.000 2.417 179 V HA 0.187 4.322 4.120 0.026 0.000 0.291 179 V C 0.464 176.691 176.094 0.223 0.000 1.024 179 V CA -0.552 61.966 62.300 0.364 0.000 0.861 179 V CB 0.621 32.624 31.823 0.299 0.000 0.985 179 V HN 0.600 nan 8.190 nan 0.000 0.436 180 H N 5.334 124.245 119.070 -0.266 0.000 2.911 180 H HA 0.320 4.891 4.556 0.025 0.000 0.273 180 H C 0.932 176.075 175.328 -0.308 0.000 1.157 180 H CA -0.397 55.136 56.048 -0.857 0.000 1.402 180 H CB 0.850 29.791 29.762 -1.369 0.000 1.463 180 H HN 0.820 nan 8.280 nan 0.000 0.475 181 I N 1.913 122.433 120.570 -0.084 0.000 4.070 181 I HA 0.275 4.460 4.170 0.026 0.000 0.328 181 I C 0.029 176.260 176.117 0.190 0.000 1.298 181 I CA -0.217 61.138 61.300 0.091 0.000 1.173 181 I CB 0.703 38.840 38.000 0.228 0.000 1.051 181 I HN 0.367 nan 8.210 nan 0.000 0.409 182 W N 2.890 124.079 121.300 -0.186 0.000 3.074 182 W HA 0.499 5.174 4.660 0.025 0.000 0.332 182 W C -1.876 174.515 176.519 -0.214 0.000 1.253 182 W CA -0.547 56.710 57.345 -0.147 0.000 1.180 182 W CB 2.105 31.558 29.460 -0.012 0.000 1.445 182 W HN 0.184 nan 8.180 nan 0.000 0.573 183 E N 1.105 120.876 120.200 -0.715 0.000 2.388 183 E HA 0.192 4.557 4.350 0.026 0.000 0.281 183 E C -0.137 176.218 176.600 -0.408 0.000 1.046 183 E CA -0.647 55.538 56.400 -0.358 0.000 0.825 183 E CB 2.100 31.613 29.700 -0.312 0.000 1.243 183 E HN 0.348 nan 8.360 nan 0.000 0.438 184 K N 0.577 120.925 120.400 -0.086 0.000 2.049 184 K HA -0.192 4.143 4.320 0.026 0.000 0.219 184 K C 1.385 177.927 176.600 -0.097 0.000 1.056 184 K CA 2.593 58.880 56.287 -0.000 0.000 0.946 184 K CB -0.414 32.108 32.500 0.037 0.000 0.723 184 K HN 0.639 nan 8.250 nan 0.000 0.453 185 S N -0.059 115.542 115.700 -0.165 0.000 2.519 185 S HA 0.443 4.928 4.470 0.026 0.000 0.245 185 S C -0.028 174.390 174.600 -0.302 0.000 1.152 185 S CA -0.749 57.352 58.200 -0.164 0.000 1.175 185 S CB 0.497 63.640 63.200 -0.095 0.000 0.829 185 S HN 0.295 nan 8.310 nan 0.000 0.472 186 A N 0.529 122.988 122.820 -0.602 0.000 2.388 186 A HA 0.637 4.972 4.320 0.026 0.000 0.257 186 A C 0.957 178.217 177.584 -0.540 0.000 1.095 186 A CA -0.590 50.965 52.037 -0.803 0.000 0.791 186 A CB 0.577 18.611 19.000 -1.609 0.000 1.029 186 A HN 0.384 nan 8.150 nan 0.000 0.489 187 V N 1.950 121.677 119.914 -0.311 0.000 2.690 187 V HA 0.073 4.208 4.120 0.026 0.000 0.240 187 V C 0.178 176.253 176.094 -0.032 0.000 1.078 187 V CA 1.412 63.644 62.300 -0.114 0.000 1.102 187 V CB 0.420 32.193 31.823 -0.082 0.000 0.800 187 V HN 0.766 nan 8.190 nan 0.000 0.479 188 V N -0.885 118.983 119.914 -0.076 0.000 2.668 188 V HA 0.922 5.057 4.120 0.026 0.000 0.304 188 V C -0.591 175.510 176.094 0.013 0.000 1.071 188 V CA -0.758 61.550 62.300 0.013 0.000 0.894 188 V CB 1.142 32.951 31.823 -0.023 0.000 1.008 188 V HN 0.167 nan 8.190 nan 0.000 0.425 189 A N 3.311 126.233 122.820 0.171 0.000 2.355 189 A HA 1.055 5.391 4.320 0.026 0.000 0.324 189 A C -0.046 177.616 177.584 0.130 0.000 1.117 189 A CA -0.135 52.018 52.037 0.193 0.000 0.785 189 A CB 1.851 21.111 19.000 0.434 0.000 1.254 189 A HN 1.856 nan 8.150 nan 0.000 0.453 190 S N 0.098 115.867 115.700 0.116 0.000 2.547 190 S HA 0.844 5.329 4.470 0.026 0.000 0.270 190 S C -0.848 173.829 174.600 0.128 0.000 1.150 190 S CA -0.680 57.530 58.200 0.016 0.000 0.850 190 S CB 1.012 64.153 63.200 -0.100 0.000 1.118 190 S HN 1.760 nan 8.310 nan 0.000 0.461 191 F N -0.875 119.135 119.950 0.100 0.000 2.626 191 F HA 0.934 5.475 4.527 0.024 0.000 0.311 191 F C -1.520 174.246 175.800 -0.058 0.000 1.088 191 F CA -0.929 57.043 58.000 -0.046 0.000 0.949 191 F CB 1.042 40.110 39.000 0.113 0.000 1.322 191 F HN 0.541 nan 8.300 nan 0.000 0.461 192 D N 0.753 121.164 120.400 0.019 0.000 2.819 192 D HA 0.731 5.386 4.640 0.026 0.000 0.232 192 D C -1.357 174.944 176.300 0.001 0.000 1.160 192 D CA -0.482 53.526 54.000 0.014 0.000 0.858 192 D CB 2.250 42.998 40.800 -0.086 0.000 1.610 192 D HN 0.967 nan 8.370 nan 0.000 0.481 193 A N 1.140 124.005 122.820 0.076 0.000 2.475 193 A HA 0.845 5.180 4.320 0.026 0.000 0.301 193 A C -0.897 176.731 177.584 0.075 0.000 1.059 193 A CA -0.578 51.470 52.037 0.018 0.000 0.710 193 A CB 1.801 20.611 19.000 -0.316 0.000 1.288 193 A HN 0.400 nan 8.150 nan 0.000 0.408 194 T N 1.671 116.322 114.554 0.162 0.000 2.912 194 T HA 0.717 5.082 4.350 0.026 0.000 0.299 194 T C -0.998 173.917 174.700 0.359 0.000 1.052 194 T CA -0.175 62.026 62.100 0.168 0.000 0.996 194 T CB 0.894 69.878 68.868 0.193 0.000 1.070 194 T HN 1.018 nan 8.240 nan 0.000 0.465 195 F N -0.415 119.603 119.950 0.115 0.000 2.613 195 F HA 0.842 5.389 4.527 0.033 0.000 0.310 195 F C -0.288 175.598 175.800 0.144 0.000 1.085 195 F CA -1.114 56.994 58.000 0.180 0.000 0.945 195 F CB 1.232 40.307 39.000 0.124 0.000 1.298 195 F HN 0.547 nan 8.300 nan 0.000 0.455 196 T N 0.578 115.333 114.554 0.334 0.000 2.856 196 T HA 0.810 5.176 4.350 0.026 0.000 0.283 196 T C -1.093 173.850 174.700 0.405 0.000 1.008 196 T CA -0.571 61.652 62.100 0.204 0.000 0.997 196 T CB 1.596 70.511 68.868 0.078 0.000 0.992 196 T HN 0.995 nan 8.240 nan 0.000 0.454 197 F N 1.216 121.260 119.950 0.157 0.000 2.588 197 F HA 0.821 5.371 4.527 0.039 0.000 0.310 197 F C -1.939 173.963 175.800 0.170 0.000 1.082 197 F CA -1.932 56.189 58.000 0.201 0.000 0.929 197 F CB 1.405 40.575 39.000 0.284 0.000 1.254 197 F HN 0.595 nan 8.300 nan 0.000 0.455 198 L N 4.494 125.848 121.223 0.218 0.000 2.316 198 L HA 0.620 4.976 4.340 0.026 0.000 0.280 198 L C -1.264 175.768 176.870 0.271 0.000 1.006 198 L CA -0.875 54.061 54.840 0.159 0.000 0.836 198 L CB 1.131 43.253 42.059 0.104 0.000 1.221 198 L HN 0.714 nan 8.230 nan 0.000 0.418 199 I N 5.673 126.445 120.570 0.337 0.000 2.307 199 I HA 0.333 4.518 4.170 0.026 0.000 0.289 199 I C -0.112 176.112 176.117 0.177 0.000 1.021 199 I CA -0.405 61.072 61.300 0.294 0.000 1.224 199 I CB 0.625 38.865 38.000 0.400 0.000 1.376 199 I HN 0.482 nan 8.210 nan 0.000 0.470 200 K N 4.421 124.898 120.400 0.128 0.000 2.164 200 K HA 0.692 5.027 4.320 0.026 0.000 0.258 200 K C -0.637 176.010 176.600 0.079 0.000 0.951 200 K CA -0.711 55.627 56.287 0.086 0.000 0.844 200 K CB 2.289 34.832 32.500 0.071 0.000 1.099 200 K HN 0.413 nan 8.250 nan 0.000 0.435 201 S N 1.543 117.278 115.700 0.058 0.000 2.566 201 S HA 0.333 4.819 4.470 0.026 0.000 0.273 201 S C -2.127 172.496 174.600 0.039 0.000 1.157 201 S CA -1.172 57.061 58.200 0.055 0.000 0.938 201 S CB 1.214 64.450 63.200 0.060 0.000 1.087 201 S HN 0.439 nan 8.310 nan 0.000 0.474 202 P HA 0.062 nan 4.420 nan 0.000 0.212 202 P C -0.704 176.613 177.300 0.028 0.000 1.180 202 P CA 0.565 63.685 63.100 0.034 0.000 0.902 202 P CB -0.273 31.452 31.700 0.041 0.000 0.778 203 D N 0.687 121.113 120.400 0.043 0.000 3.277 203 D HA -0.160 4.495 4.640 0.026 0.000 0.203 203 D C 1.468 177.758 176.300 -0.017 0.000 1.057 203 D CA 0.587 54.602 54.000 0.026 0.000 0.751 203 D CB 0.218 41.057 40.800 0.065 0.000 1.155 203 D HN 0.304 nan 8.370 nan 0.000 0.536 204 R N 2.388 122.859 120.500 -0.048 0.000 2.293 204 R HA -0.304 4.051 4.340 0.026 0.000 0.245 204 R C 0.763 177.014 176.300 -0.081 0.000 1.105 204 R CA 2.163 58.217 56.100 -0.076 0.000 0.916 204 R CB -0.910 29.317 30.300 -0.123 0.000 0.963 204 R HN 0.530 nan 8.270 nan 0.000 0.429 205 E N 2.098 122.235 120.200 -0.105 0.000 2.621 205 E HA 0.383 4.748 4.350 0.026 0.000 0.263 205 E C -2.648 173.985 176.600 0.055 0.000 1.033 205 E CA -2.167 54.198 56.400 -0.059 0.000 0.778 205 E CB 1.262 30.893 29.700 -0.114 0.000 1.426 205 E HN 0.389 nan 8.360 nan 0.000 0.394 206 P HA 0.663 nan 4.420 nan 0.000 0.275 206 P C -0.184 177.249 177.300 0.221 0.000 1.270 206 P CA 0.034 63.215 63.100 0.135 0.000 0.791 206 P CB 1.282 33.038 31.700 0.094 0.000 1.089 207 A N -0.316 122.596 122.820 0.153 0.000 2.589 207 A HA 0.450 4.785 4.320 0.026 0.000 0.296 207 A C -0.192 177.428 177.584 0.059 0.000 1.062 207 A CA -0.422 51.672 52.037 0.096 0.000 0.686 207 A CB 0.853 19.778 19.000 -0.125 0.000 1.282 207 A HN 0.461 nan 8.150 nan 0.000 0.404 208 D N 0.058 120.491 120.400 0.055 0.000 2.473 208 D HA 0.408 5.063 4.640 0.026 0.000 0.230 208 D C 0.833 177.211 176.300 0.129 0.000 1.097 208 D CA 1.571 55.623 54.000 0.087 0.000 0.861 208 D CB 1.471 42.291 40.800 0.033 0.000 1.114 208 D HN 1.278 nan 8.370 nan 0.000 0.500 209 G N 0.496 109.355 108.800 0.100 0.000 2.340 209 G HA2 0.192 4.167 3.960 0.026 0.000 0.282 209 G HA3 0.192 4.167 3.960 0.026 0.000 0.282 209 G C -1.802 173.100 174.900 0.002 0.000 1.312 209 G CA -0.880 44.281 45.100 0.102 0.000 0.942 209 G HN 0.027 nan 8.290 nan 0.000 0.495 210 I N 0.659 121.189 120.570 -0.068 0.000 2.686 210 I HA 0.659 4.844 4.170 0.026 0.000 0.295 210 I C 0.316 176.342 176.117 -0.151 0.000 1.114 210 I CA -0.686 60.524 61.300 -0.149 0.000 1.038 210 I CB 2.767 40.639 38.000 -0.214 0.000 1.238 210 I HN 0.923 nan 8.210 nan 0.000 0.420 211 T N 1.394 115.854 114.554 -0.155 0.000 2.924 211 T HA 0.647 5.012 4.350 0.026 0.000 0.291 211 T C -0.998 173.644 174.700 -0.097 0.000 1.045 211 T CA -0.631 61.428 62.100 -0.068 0.000 1.015 211 T CB 1.990 70.837 68.868 -0.036 0.000 1.103 211 T HN 0.326 nan 8.240 nan 0.000 0.496 212 F N 3.689 123.586 119.950 -0.088 0.000 2.436 212 F HA 0.727 5.271 4.527 0.029 0.000 0.340 212 F C -1.321 174.541 175.800 0.103 0.000 1.113 212 F CA -1.839 56.106 58.000 -0.093 0.000 1.022 212 F CB 0.977 40.014 39.000 0.061 0.000 1.128 212 F HN 0.740 nan 8.300 nan 0.000 0.466 213 F N 5.450 124.841 119.950 -0.932 0.000 2.613 213 F HA 0.827 5.369 4.527 0.025 0.000 0.314 213 F C -1.894 173.396 175.800 -0.850 0.000 1.075 213 F CA -1.789 55.773 58.000 -0.730 0.000 0.945 213 F CB 1.242 39.991 39.000 -0.418 0.000 1.310 213 F HN 0.298 nan 8.300 nan 0.000 0.467 214 I N 2.180 122.490 120.570 -0.433 0.000 2.498 214 I HA 0.815 5.000 4.170 0.026 0.000 0.290 214 I C -0.580 175.484 176.117 -0.088 0.000 1.032 214 I CA -1.045 60.028 61.300 -0.378 0.000 1.073 214 I CB 1.544 39.346 38.000 -0.330 0.000 1.251 214 I HN 1.026 nan 8.210 nan 0.000 0.426 215 A N 4.984 127.766 122.820 -0.063 0.000 2.594 215 A HA 0.539 4.874 4.320 0.026 0.000 0.291 215 A C -0.759 176.841 177.584 0.027 0.000 1.105 215 A CA -0.890 51.170 52.037 0.039 0.000 0.694 215 A CB 1.395 20.482 19.000 0.144 0.000 1.291 215 A HN 0.813 nan 8.150 nan 0.000 0.410 216 N N 0.603 119.329 118.700 0.044 0.000 2.294 216 N HA -0.092 4.663 4.740 0.026 0.000 0.248 216 N C 1.146 176.677 175.510 0.036 0.000 1.242 216 N CA 0.972 54.052 53.050 0.051 0.000 0.848 216 N CB 0.406 38.919 38.487 0.043 0.000 1.084 216 N HN 0.946 nan 8.380 nan 0.000 0.457 217 T N -1.592 112.988 114.554 0.043 0.000 2.759 217 T HA -0.249 4.116 4.350 0.026 0.000 0.269 217 T C 0.965 175.650 174.700 -0.025 0.000 1.042 217 T CA 1.631 63.739 62.100 0.013 0.000 1.140 217 T CB -0.416 68.460 68.868 0.014 0.000 0.864 217 T HN 0.730 nan 8.240 nan 0.000 0.455 218 D N 0.918 121.305 120.400 -0.022 0.000 2.336 218 D HA 0.029 4.684 4.640 0.026 0.000 0.229 218 D C 0.929 177.213 176.300 -0.027 0.000 1.061 218 D CA 0.055 54.033 54.000 -0.037 0.000 0.875 218 D CB -0.936 39.843 40.800 -0.034 0.000 0.904 218 D HN 0.402 nan 8.370 nan 0.000 0.525 219 T N 0.571 115.120 114.554 -0.008 0.000 2.836 219 T HA 0.135 4.500 4.350 0.026 0.000 0.343 219 T C 0.109 174.800 174.700 -0.015 0.000 1.081 219 T CA 0.705 62.806 62.100 0.002 0.000 1.126 219 T CB 0.261 69.168 68.868 0.064 0.000 1.060 219 T HN 0.464 nan 8.240 nan 0.000 0.536 220 S N 2.460 118.137 115.700 -0.038 0.000 2.567 220 S HA 0.448 4.933 4.470 0.026 0.000 0.270 220 S C -0.679 173.867 174.600 -0.090 0.000 1.152 220 S CA -1.161 57.008 58.200 -0.052 0.000 0.835 220 S CB 0.551 63.723 63.200 -0.048 0.000 1.115 220 S HN 0.744 nan 8.310 nan 0.000 0.459 221 I N 2.643 123.157 120.570 -0.093 0.000 2.671 221 I HA 0.181 4.366 4.170 0.026 0.000 0.285 221 I C -1.959 174.098 176.117 -0.099 0.000 1.148 221 I CA -1.115 60.113 61.300 -0.121 0.000 1.386 221 I CB -0.388 37.551 38.000 -0.101 0.000 1.406 221 I HN 0.437 nan 8.210 nan 0.000 0.540 222 P HA 0.047 nan 4.420 nan 0.000 0.271 222 P C -0.132 177.130 177.300 -0.064 0.000 1.216 222 P CA -0.342 62.711 63.100 -0.078 0.000 0.776 222 P CB 0.704 32.357 31.700 -0.078 0.000 0.881 223 S N 1.173 116.845 115.700 -0.046 0.000 2.560 223 S HA 0.341 4.826 4.470 0.026 0.000 0.284 223 S C 1.176 175.756 174.600 -0.033 0.000 1.327 223 S CA 0.367 58.544 58.200 -0.039 0.000 1.055 223 S CB -0.638 62.544 63.200 -0.031 0.000 0.868 223 S HN 1.024 nan 8.310 nan 0.000 0.506 224 G N 1.807 110.587 108.800 -0.033 0.000 2.160 224 G HA2 -0.263 3.713 3.960 0.026 0.000 0.244 224 G HA3 -0.263 3.713 3.960 0.026 0.000 0.244 224 G C 0.465 175.351 174.900 -0.024 0.000 1.022 224 G CA 0.491 45.576 45.100 -0.025 0.000 0.741 224 G HN 1.949 nan 8.290 nan 0.000 0.508 225 S N -0.879 114.797 115.700 -0.040 0.000 2.568 225 S HA 0.581 5.067 4.470 0.026 0.000 0.232 225 S C 1.394 175.962 174.600 -0.054 0.000 0.975 225 S CA 0.740 58.912 58.200 -0.046 0.000 0.949 225 S CB 0.736 63.883 63.200 -0.090 0.000 0.829 225 S HN 1.545 nan 8.310 nan 0.000 0.479 226 G N 0.714 109.485 108.800 -0.049 0.000 2.716 226 G HA2 0.445 4.420 3.960 0.026 0.000 0.251 226 G HA3 0.445 4.420 3.960 0.026 0.000 0.251 226 G C 0.982 175.858 174.900 -0.041 0.000 1.224 226 G CA 0.039 45.108 45.100 -0.051 0.000 0.891 226 G HN 1.197 nan 8.290 nan 0.000 0.561 227 G N 0.733 109.504 108.800 -0.049 0.000 2.629 227 G HA2 -0.397 3.578 3.960 0.026 0.000 0.313 227 G HA3 -0.397 3.578 3.960 0.026 0.000 0.313 227 G C 1.514 176.406 174.900 -0.015 0.000 1.217 227 G CA 1.557 46.628 45.100 -0.048 0.000 0.994 227 G HN 1.362 nan 8.290 nan 0.000 0.549 228 R N 0.994 121.502 120.500 0.013 0.000 2.285 228 R HA 0.223 4.578 4.340 0.026 0.000 0.213 228 R C 2.177 178.524 176.300 0.077 0.000 1.068 228 R CA 1.583 57.723 56.100 0.067 0.000 1.004 228 R CB -0.299 30.059 30.300 0.096 0.000 0.873 228 R HN 0.504 nan 8.270 nan 0.000 0.467 229 L N 0.879 122.136 121.223 0.056 0.000 2.607 229 L HA 0.231 4.586 4.340 0.026 0.000 0.228 229 L C 0.686 177.575 176.870 0.032 0.000 1.123 229 L CA -0.050 54.851 54.840 0.101 0.000 0.890 229 L CB -0.078 42.035 42.059 0.090 0.000 1.103 229 L HN 0.179 nan 8.230 nan 0.000 0.468 230 L N 0.323 121.533 121.223 -0.022 0.000 4.696 230 L HA -0.301 4.054 4.340 0.026 0.000 0.425 230 L C 1.098 177.856 176.870 -0.186 0.000 1.115 230 L CA 0.408 55.200 54.840 -0.080 0.000 0.996 230 L CB -2.177 39.851 42.059 -0.052 0.000 2.077 230 L HN 0.548 nan 8.230 nan 0.000 0.792 231 G N -1.294 107.388 108.800 -0.196 0.000 2.157 231 G HA2 -0.292 3.683 3.960 0.026 0.000 0.239 231 G HA3 -0.292 3.683 3.960 0.026 0.000 0.239 231 G C 0.513 175.155 174.900 -0.431 0.000 0.982 231 G CA 0.353 45.291 45.100 -0.271 0.000 0.650 231 G HN 0.340 nan 8.290 nan 0.000 0.527 232 L N -1.840 119.076 121.223 -0.512 0.000 2.515 232 L HA 0.498 4.853 4.340 0.026 0.000 0.202 232 L C 0.750 177.112 176.870 -0.847 0.000 1.056 232 L CA 0.197 54.506 54.840 -0.885 0.000 0.847 232 L CB 0.122 41.422 42.059 -1.265 0.000 1.131 232 L HN 0.098 nan 8.230 nan 0.000 0.484 233 F N 0.512 120.376 119.950 -0.144 0.000 2.480 233 F HA 0.380 4.922 4.527 0.025 0.000 0.329 233 F C -1.609 174.144 175.800 -0.079 0.000 1.091 233 F CA -2.341 55.602 58.000 -0.096 0.000 0.972 233 F CB 0.300 39.255 39.000 -0.075 0.000 1.150 233 F HN -0.227 nan 8.300 nan 0.000 0.467 234 P HA 0.024 nan 4.420 nan 0.000 0.236 234 P C -0.737 176.591 177.300 0.046 0.000 1.177 234 P CA 0.923 64.049 63.100 0.043 0.000 0.773 234 P CB 0.206 31.921 31.700 0.026 0.000 0.878 235 D N -1.598 118.844 120.400 0.071 0.000 2.921 235 D HA 0.458 5.113 4.640 0.026 0.000 0.329 235 D C -0.515 175.795 176.300 0.016 0.000 1.293 235 D CA -0.859 53.160 54.000 0.031 0.000 0.964 235 D CB -0.194 40.613 40.800 0.011 0.000 1.435 235 D HN -0.194 nan 8.370 nan 0.000 0.548 236 A N -0.660 122.146 122.820 -0.022 0.000 2.594 236 A HA 0.338 4.673 4.320 0.026 0.000 0.287 236 A C -0.055 177.469 177.584 -0.099 0.000 1.227 236 A CA -0.547 51.453 52.037 -0.061 0.000 0.952 236 A CB -1.336 17.644 19.000 -0.033 0.000 1.161 236 A HN 0.440 nan 8.150 nan 0.000 0.524 237 N N 0.000 118.641 118.700 -0.098 0.000 1.763 237 N HA 0.000 4.755 4.740 0.026 0.000 0.220 237 N CA 0.000 52.990 53.050 -0.101 0.000 0.885 237 N CB 0.000 38.445 38.487 -0.071 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667