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 1r15_1_E DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.135 176.117 0.029 0.000 1.063 1 I CA 0.000 61.314 61.300 0.024 0.000 1.566 1 I CB 0.000 38.015 38.000 0.025 0.000 1.214 2 V N 9.617 129.551 119.914 0.033 0.000 2.432 2 V HA 0.632 4.751 4.120 -0.001 0.000 0.275 2 V C -1.961 174.174 176.094 0.068 0.000 1.043 2 V CA -1.430 60.898 62.300 0.046 0.000 0.925 2 V CB 1.454 33.301 31.823 0.040 0.000 0.985 2 V HN 0.605 nan 8.190 nan 0.000 0.466 3 P HA 0.128 nan 4.420 nan 0.000 0.272 3 P C -0.143 177.253 177.300 0.159 0.000 1.223 3 P CA -0.011 63.178 63.100 0.147 0.000 0.784 3 P CB 0.372 32.184 31.700 0.187 0.000 0.923 4 T N 3.420 118.096 114.554 0.202 0.000 2.928 4 T HA 0.090 4.440 4.350 -0.001 0.000 0.305 4 T C 0.868 175.676 174.700 0.180 0.000 1.035 4 T CA -0.086 62.120 62.100 0.178 0.000 1.145 4 T CB -0.000 68.993 68.868 0.208 0.000 0.963 4 T HN 0.284 nan 8.240 nan 0.000 0.545 5 R N 2.277 122.855 120.500 0.129 0.000 2.641 5 R HA 0.143 4.483 4.340 -0.001 0.000 0.269 5 R C 0.531 176.901 176.300 0.117 0.000 1.074 5 R CA -0.459 55.714 56.100 0.122 0.000 1.133 5 R CB 0.201 30.549 30.300 0.080 0.000 1.029 5 R HN 0.723 nan 8.270 nan 0.000 0.488 6 E N 0.958 121.232 120.200 0.123 0.000 2.238 6 E HA -0.258 4.092 4.350 -0.001 0.000 0.219 6 E C 0.767 177.393 176.600 0.044 0.000 1.275 6 E CA 0.100 56.547 56.400 0.077 0.000 0.714 6 E CB -0.815 28.902 29.700 0.028 0.000 1.154 6 E HN 0.457 nan 8.360 nan 0.000 0.363 7 L N 0.897 122.192 121.223 0.120 0.000 1.991 7 L HA -0.308 4.032 4.340 -0.001 0.000 0.221 7 L C 2.259 179.061 176.870 -0.114 0.000 1.079 7 L CA 2.498 57.401 54.840 0.105 0.000 0.778 7 L CB -0.325 41.883 42.059 0.248 0.000 0.893 7 L HN 0.295 nan 8.230 nan 0.000 0.437 8 E N -0.269 119.697 120.200 -0.390 0.000 2.055 8 E HA -0.286 4.064 4.350 -0.001 0.000 0.209 8 E C 1.992 178.242 176.600 -0.583 0.000 1.036 8 E CA 1.929 57.711 56.400 -1.031 0.000 0.849 8 E CB -0.387 28.811 29.700 -0.838 0.000 0.767 8 E HN 0.642 nan 8.360 nan 0.000 0.461 9 N N 0.274 118.791 118.700 -0.305 0.000 2.069 9 N HA -0.139 4.600 4.740 -0.001 0.000 0.191 9 N C 2.116 177.572 175.510 -0.089 0.000 1.031 9 N CA 1.026 53.973 53.050 -0.172 0.000 0.852 9 N CB -0.660 37.766 38.487 -0.101 0.000 1.018 9 N HN 0.014 nan 8.380 nan 0.000 0.423 10 V N 1.508 121.392 119.914 -0.051 0.000 2.287 10 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 10 V C 2.091 178.188 176.094 0.005 0.000 1.053 10 V CA 1.555 63.850 62.300 -0.009 0.000 1.027 10 V CB -0.728 31.104 31.823 0.016 0.000 0.646 10 V HN 0.151 nan 8.190 nan 0.000 0.447 11 F N 0.408 120.248 119.950 -0.184 0.000 2.069 11 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 11 F C 2.098 177.822 175.800 -0.125 0.000 1.113 11 F CA 1.874 59.766 58.000 -0.181 0.000 1.214 11 F CB -0.422 38.451 39.000 -0.211 0.000 0.978 11 F HN 0.018 nan 8.300 nan 0.000 0.474 12 L N -0.233 121.120 121.223 0.216 0.000 2.083 12 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 12 L C 2.791 179.685 176.870 0.040 0.000 1.083 12 L CA 1.271 56.191 54.840 0.133 0.000 0.752 12 L CB -1.584 40.457 42.059 -0.031 0.000 0.899 12 L HN 0.373 nan 8.230 nan 0.000 0.433 13 G N -0.314 108.492 108.800 0.010 0.000 2.433 13 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.216 13 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.216 13 G C 1.726 176.658 174.900 0.054 0.000 1.186 13 G CA 0.563 45.676 45.100 0.021 0.000 0.779 13 G HN 0.206 nan 8.290 nan 0.000 0.543 14 R N -0.776 119.752 120.500 0.047 0.000 2.105 14 R HA -0.072 4.267 4.340 -0.001 0.000 0.239 14 R C 2.639 179.033 176.300 0.157 0.000 1.135 14 R CA 1.334 57.526 56.100 0.153 0.000 0.967 14 R CB -0.842 29.503 30.300 0.074 0.000 0.861 14 R HN 0.450 nan 8.270 nan 0.000 0.442 15 c N 0.539 119.129 118.600 -0.016 0.000 2.436 15 c HA -0.118 4.451 4.570 -0.001 0.000 0.277 15 c C 2.507 176.641 174.090 0.074 0.000 1.241 15 c CA 1.136 57.446 56.329 -0.032 0.000 1.721 15 c CB -0.633 41.826 42.510 -0.086 0.000 2.043 15 c HN 0.410 nan 8.230 nan 0.000 0.472 16 K N 0.792 121.233 120.400 0.068 0.000 2.063 16 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 16 K C 1.768 178.409 176.600 0.069 0.000 1.048 16 K CA 2.395 58.722 56.287 0.066 0.000 0.928 16 K CB -0.603 31.925 32.500 0.047 0.000 0.713 16 K HN 0.635 nan 8.250 nan 0.000 0.442 17 D N -0.945 119.504 120.400 0.082 0.000 2.123 17 D HA -0.221 4.418 4.640 -0.001 0.000 0.196 17 D C 1.764 178.070 176.300 0.009 0.000 0.992 17 D CA 1.193 55.229 54.000 0.060 0.000 0.833 17 D CB -0.215 40.656 40.800 0.117 0.000 0.954 17 D HN 0.350 nan 8.370 nan 0.000 0.455 18 Y N 1.343 121.581 120.300 -0.103 0.000 2.109 18 Y HA -0.114 4.436 4.550 -0.001 0.000 0.285 18 Y C 2.375 178.217 175.900 -0.095 0.000 1.131 18 Y CA 2.367 60.343 58.100 -0.206 0.000 1.121 18 Y CB -0.659 37.654 38.460 -0.245 0.000 0.987 18 Y HN 0.031 nan 8.280 nan 0.000 0.495 19 E N -0.078 120.262 120.200 0.233 0.000 2.068 19 E HA -0.276 4.073 4.350 -0.001 0.000 0.207 19 E C 1.922 178.551 176.600 0.050 0.000 1.032 19 E CA 2.429 58.919 56.400 0.151 0.000 0.839 19 E CB -0.334 29.429 29.700 0.104 0.000 0.758 19 E HN 0.472 nan 8.360 nan 0.000 0.457 20 I N 0.211 120.791 120.570 0.016 0.000 2.617 20 I HA -0.100 4.069 4.170 -0.001 0.000 0.256 20 I C 2.365 178.448 176.117 -0.058 0.000 1.167 20 I CA 1.751 63.042 61.300 -0.014 0.000 1.469 20 I CB -0.848 37.148 38.000 -0.007 0.000 1.098 20 I HN 0.374 nan 8.210 nan 0.000 0.436 21 T N -3.828 110.662 114.554 -0.107 0.000 3.130 21 T HA 0.221 4.571 4.350 -0.001 0.000 0.288 21 T C 1.628 176.163 174.700 -0.275 0.000 0.936 21 T CA -0.388 61.620 62.100 -0.154 0.000 0.897 21 T CB 0.507 69.305 68.868 -0.116 0.000 1.178 21 T HN -0.084 nan 8.240 nan 0.000 0.543 22 R N 0.990 121.226 120.500 -0.439 0.000 2.048 22 R HA 0.251 4.591 4.340 -0.001 0.000 0.224 22 R C 0.185 176.025 176.300 -0.767 0.000 1.163 22 R CA 1.136 56.816 56.100 -0.700 0.000 0.956 22 R CB -0.668 28.980 30.300 -1.085 0.000 0.849 22 R HN 0.506 nan 8.270 nan 0.000 0.435 23 Y N 0.759 120.731 120.300 -0.546 0.000 2.634 23 Y HA 0.295 4.844 4.550 -0.001 0.000 0.292 23 Y C 1.420 177.214 175.900 -0.177 0.000 0.996 23 Y CA -0.355 57.575 58.100 -0.284 0.000 1.165 23 Y CB -0.200 38.133 38.460 -0.211 0.000 1.194 23 Y HN -0.106 nan 8.280 nan 0.000 0.585 24 L N -0.303 120.865 121.223 -0.091 0.000 2.085 24 L HA -0.333 4.006 4.340 -0.001 0.000 0.218 24 L C 1.369 178.234 176.870 -0.007 0.000 1.080 24 L CA 1.743 56.555 54.840 -0.047 0.000 0.776 24 L CB -0.049 41.967 42.059 -0.071 0.000 0.891 24 L HN 0.375 nan 8.230 nan 0.000 0.437 25 D N -1.033 119.362 120.400 -0.008 0.000 2.346 25 D HA 0.045 4.684 4.640 -0.001 0.000 0.206 25 D C 2.023 178.341 176.300 0.030 0.000 1.001 25 D CA 0.640 54.642 54.000 0.005 0.000 0.871 25 D CB 0.444 41.236 40.800 -0.013 0.000 0.943 25 D HN 0.292 nan 8.370 nan 0.000 0.518 26 I N 0.047 120.660 120.570 0.072 0.000 2.628 26 I HA 0.038 4.208 4.170 -0.001 0.000 0.255 26 I C 0.867 177.029 176.117 0.075 0.000 1.119 26 I CA 0.590 61.941 61.300 0.085 0.000 1.448 26 I CB 0.215 38.309 38.000 0.156 0.000 1.133 26 I HN -0.196 nan 8.210 nan 0.000 0.438 27 L N 0.501 121.785 121.223 0.101 0.000 2.354 27 L HA 0.488 4.828 4.340 -0.001 0.000 0.269 27 L C -2.456 174.472 176.870 0.096 0.000 1.005 27 L CA -1.953 52.941 54.840 0.090 0.000 0.819 27 L CB 1.671 43.790 42.059 0.100 0.000 1.311 27 L HN -0.194 nan 8.230 nan 0.000 0.423 28 P HA 0.217 nan 4.420 nan 0.000 0.274 28 P C -1.007 176.352 177.300 0.099 0.000 1.237 28 P CA -0.616 62.527 63.100 0.071 0.000 0.793 28 P CB 0.493 32.224 31.700 0.053 0.000 0.977 29 R N 0.687 121.237 120.500 0.083 0.000 2.531 29 R HA 0.402 4.741 4.340 -0.001 0.000 0.273 29 R C -0.128 176.213 176.300 0.068 0.000 1.070 29 R CA -0.887 55.272 56.100 0.098 0.000 1.112 29 R CB 0.280 30.625 30.300 0.074 0.000 1.049 29 R HN 0.278 nan 8.270 nan 0.000 0.508 30 V N 2.026 121.975 119.914 0.058 0.000 2.904 30 V HA 0.142 4.262 4.120 -0.001 0.000 0.305 30 V C 1.827 177.940 176.094 0.031 0.000 1.067 30 V CA -0.126 62.190 62.300 0.026 0.000 1.044 30 V CB 1.524 33.340 31.823 -0.011 0.000 1.050 30 V HN 0.745 nan 8.190 nan 0.000 0.475 31 R N 1.899 122.414 120.500 0.025 0.000 2.073 31 R HA 0.019 4.359 4.340 -0.001 0.000 0.229 31 R C 0.932 177.253 176.300 0.034 0.000 1.120 31 R CA 0.996 57.114 56.100 0.029 0.000 0.967 31 R CB -0.040 30.275 30.300 0.025 0.000 0.862 31 R HN 0.793 nan 8.270 nan 0.000 0.436 32 S N 1.469 117.190 115.700 0.034 0.000 2.585 32 S HA 0.021 4.490 4.470 -0.001 0.000 0.273 32 S C -0.340 174.300 174.600 0.066 0.000 1.339 32 S CA -0.532 57.698 58.200 0.051 0.000 1.028 32 S CB 0.926 64.159 63.200 0.055 0.000 0.906 32 S HN 0.383 nan 8.310 nan 0.000 0.528 33 D N -0.253 120.195 120.400 0.080 0.000 2.388 33 D HA 0.148 4.788 4.640 -0.001 0.000 0.254 33 D C 0.750 177.132 176.300 0.135 0.000 1.111 33 D CA -0.704 53.350 54.000 0.090 0.000 0.993 33 D CB 0.891 41.737 40.800 0.076 0.000 1.118 33 D HN 0.425 nan 8.370 nan 0.000 0.502 34 c N 0.250 118.938 118.600 0.146 0.000 2.401 34 c HA -0.146 4.424 4.570 -0.001 0.000 0.276 34 c C 3.022 177.280 174.090 0.280 0.000 1.233 34 c CA 1.131 57.597 56.329 0.228 0.000 1.753 34 c CB -1.270 41.349 42.510 0.183 0.000 2.029 34 c HN 0.677 nan 8.230 nan 0.000 0.478 35 S N 0.901 116.712 115.700 0.185 0.000 2.382 35 S HA -0.126 4.344 4.470 -0.001 0.000 0.228 35 S C 2.148 176.877 174.600 0.215 0.000 1.027 35 S CA 1.383 59.692 58.200 0.182 0.000 0.991 35 S CB -0.442 62.823 63.200 0.108 0.000 0.823 35 S HN 0.743 nan 8.310 nan 0.000 0.469 36 A N 1.470 124.397 122.820 0.178 0.000 1.873 36 A HA 0.057 4.377 4.320 -0.001 0.000 0.215 36 A C 2.115 179.827 177.584 0.213 0.000 1.186 36 A CA 1.015 53.146 52.037 0.156 0.000 0.616 36 A CB -0.710 18.360 19.000 0.117 0.000 0.823 36 A HN 0.437 nan 8.150 nan 0.000 0.442 37 L N -1.531 119.869 121.223 0.296 0.000 2.083 37 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 37 L C 2.605 179.767 176.870 0.488 0.000 1.083 37 L CA 1.440 56.558 54.840 0.463 0.000 0.752 37 L CB -0.467 41.921 42.059 0.548 0.000 0.899 37 L HN 0.801 nan 8.230 nan 0.000 0.433 38 W N 1.687 123.038 121.300 0.086 0.000 2.355 38 W HA -0.245 4.415 4.660 -0.001 0.000 0.309 38 W C 2.294 178.736 176.519 -0.130 0.000 1.206 38 W CA 1.482 58.608 57.345 -0.365 0.000 1.284 38 W CB -0.034 29.193 29.460 -0.390 0.000 1.145 38 W HN 0.081 nan 8.180 nan 0.000 0.502 39 K N 0.179 120.536 120.400 -0.072 0.000 2.032 39 K HA -0.222 4.098 4.320 -0.001 0.000 0.209 39 K C 1.597 178.107 176.600 -0.150 0.000 1.048 39 K CA 2.091 58.286 56.287 -0.154 0.000 0.927 39 K CB -0.496 32.009 32.500 0.008 0.000 0.712 39 K HN 0.028 nan 8.250 nan 0.000 0.441 40 D N 0.070 120.481 120.400 0.019 0.000 2.144 40 D HA -0.168 4.471 4.640 -0.001 0.000 0.199 40 D C 1.706 178.035 176.300 0.048 0.000 0.984 40 D CA 1.002 55.059 54.000 0.096 0.000 0.834 40 D CB -0.112 40.848 40.800 0.267 0.000 0.955 40 D HN 0.109 nan 8.370 nan 0.000 0.465 41 F N 0.320 120.135 119.950 -0.226 0.000 2.206 41 F HA -0.106 4.421 4.527 -0.001 0.000 0.298 41 F C 1.984 177.472 175.800 -0.520 0.000 1.090 41 F CA 0.695 58.386 58.000 -0.514 0.000 1.323 41 F CB -0.280 38.147 39.000 -0.956 0.000 1.028 41 F HN -0.194 nan 8.300 nan 0.000 0.492 42 F N 2.345 121.585 119.950 -1.183 0.000 2.128 42 F HA -0.085 4.442 4.527 -0.001 0.000 0.295 42 F C 2.591 177.675 175.800 -1.194 0.000 1.100 42 F CA 2.079 59.161 58.000 -1.530 0.000 1.260 42 F CB -0.821 37.258 39.000 -1.536 0.000 1.009 42 F HN 0.046 nan 8.300 nan 0.000 0.476 43 K N 0.473 120.479 120.400 -0.656 0.000 2.160 43 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 43 K C 2.061 178.314 176.600 -0.578 0.000 1.047 43 K CA 1.451 57.424 56.287 -0.523 0.000 0.930 43 K CB -0.933 31.413 32.500 -0.256 0.000 0.720 43 K HN 0.224 nan 8.250 nan 0.000 0.450 44 A N 1.426 123.884 122.820 -0.603 0.000 1.948 44 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 44 A C 1.800 179.045 177.584 -0.565 0.000 1.177 44 A CA 1.670 53.342 52.037 -0.609 0.000 0.636 44 A CB -0.634 17.835 19.000 -0.886 0.000 0.815 44 A HN 0.713 nan 8.150 nan 0.000 0.449 45 F N -1.491 118.066 119.950 -0.654 0.000 2.817 45 F HA 0.338 4.865 4.527 -0.001 0.000 0.333 45 F C 0.682 176.195 175.800 -0.479 0.000 1.085 45 F CA -0.206 57.519 58.000 -0.458 0.000 1.170 45 F CB -0.538 38.301 39.000 -0.268 0.000 1.066 45 F HN 0.058 nan 8.300 nan 0.000 0.564 46 S N 0.484 115.298 115.700 -1.476 0.000 2.564 46 S HA 0.295 4.765 4.470 -0.001 0.000 0.278 46 S C 0.121 174.342 174.600 -0.632 0.000 1.333 46 S CA -0.108 57.254 58.200 -1.397 0.000 1.048 46 S CB -0.019 61.742 63.200 -2.398 0.000 0.900 46 S HN 0.384 nan 8.310 nan 0.000 0.505 47 F N -1.176 118.601 119.950 -0.288 0.000 2.973 47 F HA -0.200 4.327 4.527 -0.001 0.000 0.299 47 F C 0.581 176.311 175.800 -0.117 0.000 0.737 47 F CA 1.226 59.136 58.000 -0.149 0.000 1.151 47 F CB -2.193 36.718 39.000 -0.148 0.000 1.440 47 F HN 0.639 nan 8.300 nan 0.000 0.367 48 K N -0.166 120.220 120.400 -0.024 0.000 2.258 48 K HA 0.465 4.784 4.320 -0.001 0.000 0.236 48 K C 0.306 176.910 176.600 0.007 0.000 1.008 48 K CA -1.214 55.067 56.287 -0.011 0.000 0.869 48 K CB 0.845 33.315 32.500 -0.050 0.000 1.171 48 K HN -0.151 nan 8.250 nan 0.000 0.447 49 N N 2.231 120.937 118.700 0.011 0.000 2.525 49 N HA 0.070 4.809 4.740 -0.001 0.000 0.271 49 N C -1.692 173.831 175.510 0.021 0.000 1.194 49 N CA -1.496 51.564 53.050 0.018 0.000 0.964 49 N CB 0.683 39.177 38.487 0.012 0.000 1.126 49 N HN 0.363 nan 8.380 nan 0.000 0.452 50 P HA -0.151 nan 4.420 nan 0.000 0.218 50 P C 0.498 177.801 177.300 0.005 0.000 1.152 50 P CA 1.468 64.582 63.100 0.023 0.000 0.857 50 P CB 0.164 31.872 31.700 0.014 0.000 0.787 51 c N -0.268 118.332 118.600 -0.001 0.000 2.625 51 c HA 0.193 4.763 4.570 -0.001 0.000 0.285 51 c C 1.183 175.270 174.090 -0.005 0.000 1.279 51 c CA -0.388 55.935 56.329 -0.010 0.000 1.698 51 c CB -1.980 40.522 42.510 -0.014 0.000 1.821 51 c HN 0.236 nan 8.230 nan 0.000 0.600 52 D N 1.883 122.283 120.400 -0.000 0.000 2.943 52 D HA 0.381 5.020 4.640 -0.001 0.000 0.249 52 D C -0.286 176.008 176.300 -0.010 0.000 1.231 52 D CA 0.512 54.508 54.000 -0.007 0.000 0.979 52 D CB -0.174 40.620 40.800 -0.010 0.000 1.053 52 D HN 0.431 nan 8.370 nan 0.000 0.504 53 L N 0.643 121.867 121.223 0.001 0.000 2.479 53 L HA 0.517 4.856 4.340 -0.001 0.000 0.255 53 L C -0.438 176.446 176.870 0.024 0.000 1.026 53 L CA -1.004 53.840 54.840 0.007 0.000 0.842 53 L CB 2.436 44.525 42.059 0.050 0.000 1.444 53 L HN -0.012 nan 8.230 nan 0.000 0.409 54 D N 0.032 120.452 120.400 0.032 0.000 2.626 54 D HA 0.194 4.833 4.640 -0.001 0.000 0.278 54 D C 0.456 176.796 176.300 0.067 0.000 1.211 54 D CA -0.644 53.380 54.000 0.040 0.000 0.903 54 D CB 1.454 42.264 40.800 0.018 0.000 1.408 54 D HN 0.216 nan 8.370 nan 0.000 0.454 55 L N 0.372 121.626 121.223 0.052 0.000 2.270 55 L HA -0.095 4.245 4.340 -0.001 0.000 0.217 55 L C 2.238 179.146 176.870 0.063 0.000 1.107 55 L CA 2.390 57.253 54.840 0.040 0.000 0.772 55 L CB -1.590 40.482 42.059 0.022 0.000 0.902 55 L HN 0.802 nan 8.230 nan 0.000 0.439 56 G N -2.140 106.693 108.800 0.055 0.000 2.683 56 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.213 56 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.213 56 G C 1.660 176.598 174.900 0.064 0.000 1.142 56 G CA 0.550 45.684 45.100 0.056 0.000 0.793 56 G HN 0.366 nan 8.290 nan 0.000 0.534 57 S N 0.273 115.990 115.700 0.028 0.000 2.389 57 S HA -0.184 4.285 4.470 -0.001 0.000 0.231 57 S C 1.458 175.975 174.600 -0.138 0.000 1.052 57 S CA 1.261 59.392 58.200 -0.115 0.000 1.053 57 S CB -0.376 62.681 63.200 -0.239 0.000 0.886 57 S HN 0.547 nan 8.310 nan 0.000 0.456 58 Y N 1.022 121.457 120.300 0.224 0.000 2.571 58 Y HA 0.328 4.877 4.550 -0.001 0.000 0.275 58 Y C 1.641 177.778 175.900 0.394 0.000 1.179 58 Y CA -0.545 57.762 58.100 0.346 0.000 1.242 58 Y CB -0.099 38.705 38.460 0.573 0.000 1.126 58 Y HN 0.119 nan 8.280 nan 0.000 0.524 59 K N 0.678 121.284 120.400 0.343 0.000 2.032 59 K HA -0.210 4.109 4.320 -0.001 0.000 0.209 59 K C 1.120 177.855 176.600 0.225 0.000 1.048 59 K CA 2.238 58.682 56.287 0.261 0.000 0.927 59 K CB 0.027 32.604 32.500 0.129 0.000 0.712 59 K HN 0.215 nan 8.250 nan 0.000 0.441 60 D N 0.072 120.577 120.400 0.174 0.000 2.097 60 D HA -0.171 4.468 4.640 -0.001 0.000 0.195 60 D C 1.677 178.072 176.300 0.158 0.000 0.989 60 D CA 0.954 55.033 54.000 0.131 0.000 0.827 60 D CB -0.373 40.482 40.800 0.092 0.000 0.966 60 D HN 0.206 nan 8.370 nan 0.000 0.456 61 F N 1.076 121.069 119.950 0.070 0.000 2.043 61 F HA -0.247 4.280 4.527 -0.001 0.000 0.297 61 F C 2.066 177.806 175.800 -0.100 0.000 1.121 61 F CA 1.374 59.377 58.000 0.005 0.000 1.199 61 F CB -0.719 38.310 39.000 0.049 0.000 0.968 61 F HN -0.159 nan 8.300 nan 0.000 0.478 62 F N 0.596 120.533 119.950 -0.020 0.000 2.250 62 F HA -0.172 4.355 4.527 -0.001 0.000 0.301 62 F C 2.522 178.229 175.800 -0.155 0.000 1.077 62 F CA 1.751 59.629 58.000 -0.202 0.000 1.348 62 F CB -1.436 37.530 39.000 -0.056 0.000 1.040 62 F HN -0.033 nan 8.300 nan 0.000 0.509 63 T N -1.376 113.212 114.554 0.057 0.000 2.777 63 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 63 T C 2.219 176.904 174.700 -0.025 0.000 1.040 63 T CA 1.672 63.793 62.100 0.035 0.000 1.141 63 T CB -0.339 68.557 68.868 0.046 0.000 0.868 63 T HN 0.170 nan 8.240 nan 0.000 0.444 64 S N 1.298 116.952 115.700 -0.077 0.000 2.406 64 S HA 0.130 4.600 4.470 -0.001 0.000 0.228 64 S C 2.247 176.754 174.600 -0.155 0.000 1.020 64 S CA 0.736 58.886 58.200 -0.083 0.000 0.965 64 S CB -0.190 62.983 63.200 -0.046 0.000 0.798 64 S HN 0.550 nan 8.310 nan 0.000 0.488 65 A N 0.342 122.963 122.820 -0.331 0.000 2.275 65 A HA 0.264 4.584 4.320 -0.001 0.000 0.212 65 A C 0.926 178.408 177.584 -0.170 0.000 1.201 65 A CA -0.053 51.769 52.037 -0.359 0.000 0.843 65 A CB -0.055 18.467 19.000 -0.797 0.000 0.873 65 A HN 0.311 nan 8.150 nan 0.000 0.492 66 Q N 1.423 121.181 119.800 -0.069 0.000 2.286 66 Q HA 0.325 4.665 4.340 -0.001 0.000 0.267 66 Q C -0.163 175.854 176.000 0.028 0.000 1.028 66 Q CA 0.564 56.384 55.803 0.029 0.000 0.901 66 Q CB 0.273 29.059 28.738 0.081 0.000 1.183 66 Q HN 0.647 nan 8.270 nan 0.000 0.392 67 Q N 1.753 121.580 119.800 0.046 0.000 2.169 67 Q HA 0.314 4.654 4.340 -0.001 0.000 0.234 67 Q C -0.902 175.132 176.000 0.056 0.000 0.980 67 Q CA -0.747 55.085 55.803 0.047 0.000 0.941 67 Q CB 0.888 29.660 28.738 0.057 0.000 1.199 67 Q HN 0.598 nan 8.270 nan 0.000 0.496 68 Q N 1.327 121.154 119.800 0.045 0.000 2.390 68 Q HA 0.275 4.614 4.340 -0.001 0.000 0.249 68 Q C -1.384 174.632 176.000 0.027 0.000 0.996 68 Q CA -0.537 55.286 55.803 0.033 0.000 0.899 68 Q CB 0.393 29.148 28.738 0.028 0.000 1.216 68 Q HN 0.353 nan 8.270 nan 0.000 0.465 69 L N 5.997 127.227 121.223 0.013 0.000 2.452 69 L HA 0.377 4.717 4.340 -0.001 0.000 0.267 69 L C -1.872 174.990 176.870 -0.013 0.000 1.188 69 L CA -1.721 53.118 54.840 -0.002 0.000 0.821 69 L CB -0.250 41.781 42.059 -0.048 0.000 1.102 69 L HN 0.685 nan 8.230 nan 0.000 0.470 70 P HA 0.083 nan 4.420 nan 0.000 0.275 70 P C -0.679 176.608 177.300 -0.023 0.000 1.227 70 P CA -0.587 62.506 63.100 -0.011 0.000 0.781 70 P CB 0.618 32.315 31.700 -0.005 0.000 0.906 71 K N 3.021 123.410 120.400 -0.019 0.000 2.451 71 K HA -0.026 4.293 4.320 -0.001 0.000 0.280 71 K C 0.790 177.380 176.600 -0.016 0.000 1.020 71 K CA 0.164 56.439 56.287 -0.021 0.000 1.008 71 K CB -0.247 32.245 32.500 -0.014 0.000 0.917 71 K HN 0.474 nan 8.250 nan 0.000 0.478 72 N N 2.201 120.891 118.700 -0.015 0.000 2.936 72 N HA -0.200 4.540 4.740 -0.001 0.000 0.236 72 N C -0.066 175.468 175.510 0.040 0.000 0.930 72 N CA 1.227 54.281 53.050 0.006 0.000 0.966 72 N CB -0.453 38.037 38.487 0.006 0.000 1.090 72 N HN 0.599 nan 8.380 nan 0.000 0.592 73 K N 0.720 121.136 120.400 0.027 0.000 2.355 73 K HA 0.213 4.533 4.320 -0.001 0.000 0.198 73 K C 0.213 176.884 176.600 0.118 0.000 1.039 73 K CA 0.048 56.385 56.287 0.083 0.000 1.075 73 K CB 0.941 33.446 32.500 0.009 0.000 0.870 73 K HN -0.078 nan 8.250 nan 0.000 0.540 74 V N 2.712 122.610 119.914 -0.028 0.000 2.585 74 V HA 0.057 4.177 4.120 -0.001 0.000 0.296 74 V C 0.047 175.990 176.094 -0.253 0.000 1.035 74 V CA 0.339 62.522 62.300 -0.195 0.000 1.084 74 V CB 0.871 32.429 31.823 -0.442 0.000 0.953 74 V HN 0.264 nan 8.190 nan 0.000 0.483 75 M N 5.709 125.158 119.600 -0.251 0.000 2.465 75 M HA 0.658 5.138 4.480 -0.001 0.000 0.316 75 M C -1.921 174.257 176.300 -0.203 0.000 1.121 75 M CA -0.349 54.808 55.300 -0.238 0.000 0.934 75 M CB 1.865 34.351 32.600 -0.189 0.000 1.692 75 M HN 0.467 nan 8.290 nan 0.000 0.444 76 F N 3.358 123.457 119.950 0.249 0.000 2.561 76 F HA 0.796 5.323 4.527 -0.001 0.000 0.321 76 F C -0.674 175.345 175.800 0.364 0.000 1.065 76 F CA -0.332 57.841 58.000 0.288 0.000 0.934 76 F CB 1.564 40.698 39.000 0.224 0.000 1.215 76 F HN 0.626 nan 8.300 nan 0.000 0.471 77 W N -0.635 120.922 121.300 0.427 0.000 3.075 77 W HA 0.782 5.441 4.660 -0.001 0.000 0.334 77 W C -1.914 174.774 176.519 0.282 0.000 1.243 77 W CA -1.332 56.149 57.345 0.227 0.000 1.170 77 W CB 1.381 30.865 29.460 0.041 0.000 1.452 77 W HN 0.360 nan 8.180 nan 0.000 0.572 78 S N 0.166 116.069 115.700 0.339 0.000 2.677 78 S HA 0.495 4.965 4.470 -0.001 0.000 0.283 78 S C 0.372 175.145 174.600 0.289 0.000 1.159 78 S CA 0.067 58.408 58.200 0.236 0.000 1.001 78 S CB 1.207 64.511 63.200 0.174 0.000 1.032 78 S HN 1.467 nan 8.310 nan 0.000 0.487 79 G N 1.580 110.594 108.800 0.357 0.000 2.296 79 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.282 79 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.282 79 G C 0.357 175.388 174.900 0.219 0.000 1.014 79 G CA 0.770 46.025 45.100 0.259 0.000 0.812 79 G HN 1.666 nan 8.290 nan 0.000 0.508 80 V N -4.610 115.484 119.914 0.299 0.000 3.028 80 V HA 0.458 4.578 4.120 -0.001 0.000 0.418 80 V C 1.224 177.300 176.094 -0.030 0.000 1.433 80 V CA 0.018 62.384 62.300 0.111 0.000 1.543 80 V CB -0.848 31.007 31.823 0.053 0.000 1.329 80 V HN 0.370 nan 8.190 nan 0.000 0.646 81 Y N 2.080 122.216 120.300 -0.272 0.000 2.030 81 Y HA -0.279 4.271 4.550 -0.001 0.000 0.272 81 Y C 2.122 177.820 175.900 -0.335 0.000 1.185 81 Y CA 2.789 60.457 58.100 -0.720 0.000 1.120 81 Y CB -0.035 38.069 38.460 -0.594 0.000 0.955 81 Y HN 0.461 nan 8.280 nan 0.000 0.495 82 D N -0.266 120.202 120.400 0.113 0.000 2.104 82 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 82 D C 1.927 178.224 176.300 -0.005 0.000 0.994 82 D CA 1.945 55.994 54.000 0.081 0.000 0.830 82 D CB -0.275 40.562 40.800 0.061 0.000 0.959 82 D HN 0.493 nan 8.370 nan 0.000 0.452 83 E N 1.154 121.338 120.200 -0.027 0.000 2.077 83 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 83 E C 2.064 178.636 176.600 -0.047 0.000 0.989 83 E CA 1.097 57.480 56.400 -0.028 0.000 0.800 83 E CB -0.366 29.309 29.700 -0.042 0.000 0.746 83 E HN 0.246 nan 8.360 nan 0.000 0.452 84 A N 0.593 123.324 122.820 -0.149 0.000 1.877 84 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 84 A C 1.765 179.172 177.584 -0.295 0.000 1.186 84 A CA 1.917 53.819 52.037 -0.225 0.000 0.620 84 A CB -0.847 17.903 19.000 -0.416 0.000 0.822 84 A HN 0.303 nan 8.150 nan 0.000 0.443 85 H N -0.069 118.773 119.070 -0.380 0.000 2.423 85 H HA -0.055 4.501 4.556 -0.001 0.000 0.297 85 H C 1.626 176.906 175.328 -0.081 0.000 1.075 85 H CA 1.440 57.321 56.048 -0.278 0.000 1.342 85 H CB -0.023 29.480 29.762 -0.433 0.000 1.395 85 H HN 0.445 nan 8.280 nan 0.000 0.530 86 D N -0.333 120.104 120.400 0.063 0.000 2.117 86 D HA -0.183 4.457 4.640 -0.001 0.000 0.197 86 D C 1.860 178.239 176.300 0.131 0.000 0.987 86 D CA 1.006 55.060 54.000 0.089 0.000 0.829 86 D CB -0.373 40.478 40.800 0.084 0.000 0.961 86 D HN 0.351 nan 8.370 nan 0.000 0.460 87 Y N 1.756 122.058 120.300 0.004 0.000 2.163 87 Y HA -0.113 4.437 4.550 -0.001 0.000 0.288 87 Y C 2.274 178.235 175.900 0.101 0.000 1.136 87 Y CA 1.288 59.417 58.100 0.049 0.000 1.147 87 Y CB -0.596 37.888 38.460 0.040 0.000 0.987 87 Y HN -0.069 nan 8.280 nan 0.000 0.509 88 A N 0.204 123.058 122.820 0.056 0.000 2.024 88 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 88 A C 1.352 178.928 177.584 -0.012 0.000 1.164 88 A CA 1.318 53.382 52.037 0.045 0.000 0.643 88 A CB -0.967 18.031 19.000 -0.004 0.000 0.806 88 A HN 0.728 nan 8.150 nan 0.000 0.451 89 N N -1.116 117.589 118.700 0.008 0.000 2.714 89 N HA -0.180 4.560 4.740 -0.001 0.000 0.253 89 N C -0.575 174.965 175.510 0.050 0.000 1.024 89 N CA 0.492 53.552 53.050 0.016 0.000 0.726 89 N CB -1.415 37.050 38.487 -0.037 0.000 0.908 89 N HN 0.476 nan 8.380 nan 0.000 0.542 90 T N -0.838 113.786 114.554 0.116 0.000 3.704 90 T HA -0.132 4.217 4.350 -0.001 0.000 0.388 90 T C 1.260 176.114 174.700 0.256 0.000 0.763 90 T CA 1.666 63.896 62.100 0.216 0.000 2.005 90 T CB -1.885 67.060 68.868 0.127 0.000 1.752 90 T HN 1.225 nan 8.240 nan 0.000 0.747 91 G N 0.452 109.375 108.800 0.206 0.000 2.220 91 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.269 91 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.269 91 G C 0.994 175.928 174.900 0.057 0.000 0.977 91 G CA 1.070 46.266 45.100 0.160 0.000 0.634 91 G HN 0.681 nan 8.290 nan 0.000 0.539 92 R N 0.020 120.528 120.500 0.014 0.000 2.075 92 R HA 0.084 4.423 4.340 -0.001 0.000 0.232 92 R C 2.551 178.764 176.300 -0.144 0.000 1.126 92 R CA 1.738 57.806 56.100 -0.054 0.000 0.963 92 R CB -0.159 30.108 30.300 -0.056 0.000 0.858 92 R HN 0.469 nan 8.270 nan 0.000 0.435 93 K N -1.647 118.622 120.400 -0.218 0.000 2.190 93 K HA 0.076 4.396 4.320 -0.001 0.000 0.202 93 K C -0.426 175.792 176.600 -0.636 0.000 1.045 93 K CA 0.637 56.636 56.287 -0.479 0.000 0.976 93 K CB 0.524 32.659 32.500 -0.608 0.000 0.849 93 K HN -0.074 nan 8.250 nan 0.000 0.468 94 Y N -0.039 120.182 120.300 -0.131 0.000 2.588 94 Y HA 0.329 4.879 4.550 -0.001 0.000 0.343 94 Y C -0.355 175.513 175.900 -0.054 0.000 1.065 94 Y CA -1.574 56.472 58.100 -0.090 0.000 1.038 94 Y CB 1.278 39.682 38.460 -0.094 0.000 1.297 94 Y HN -0.039 nan 8.280 nan 0.000 0.467 95 I N -0.240 120.417 120.570 0.145 0.000 2.676 95 I HA 0.938 5.108 4.170 -0.001 0.000 0.309 95 I C -0.252 175.938 176.117 0.122 0.000 0.990 95 I CA -0.466 60.892 61.300 0.097 0.000 1.168 95 I CB 2.150 40.191 38.000 0.068 0.000 1.343 95 I HN 0.681 nan 8.210 nan 0.000 0.482 96 T N 1.742 116.349 114.554 0.089 0.000 2.888 96 T HA 0.355 4.704 4.350 -0.001 0.000 0.288 96 T C 0.617 175.284 174.700 -0.056 0.000 1.063 96 T CA -0.757 61.391 62.100 0.081 0.000 1.010 96 T CB 1.561 70.393 68.868 -0.060 0.000 1.214 96 T HN 0.737 nan 8.240 nan 0.000 0.533 97 L N 0.922 121.896 121.223 -0.414 0.000 2.043 97 L HA -0.027 4.313 4.340 -0.001 0.000 0.212 97 L C 2.250 179.129 176.870 0.015 0.000 1.075 97 L CA 2.069 56.545 54.840 -0.606 0.000 0.752 97 L CB -1.215 40.587 42.059 -0.428 0.000 0.891 97 L HN 0.800 nan 8.230 nan 0.000 0.432 98 E N -0.231 120.108 120.200 0.232 0.000 2.265 98 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 98 E C 1.685 178.470 176.600 0.307 0.000 0.996 98 E CA 1.125 57.723 56.400 0.329 0.000 0.832 98 E CB -0.359 29.546 29.700 0.341 0.000 0.756 98 E HN 0.565 nan 8.360 nan 0.000 0.491 99 D N -0.145 120.347 120.400 0.154 0.000 2.348 99 D HA -0.025 4.614 4.640 -0.001 0.000 0.211 99 D C 0.598 176.759 176.300 -0.233 0.000 0.998 99 D CA 0.615 54.549 54.000 -0.110 0.000 0.873 99 D CB -0.024 40.641 40.800 -0.226 0.000 0.925 99 D HN 0.254 nan 8.370 nan 0.000 0.524 100 T N -1.447 113.108 114.554 0.002 0.000 2.874 100 T HA 0.164 4.513 4.350 -0.001 0.000 0.281 100 T C 1.397 176.035 174.700 -0.105 0.000 0.994 100 T CA -0.813 61.286 62.100 -0.001 0.000 1.015 100 T CB 1.777 70.681 68.868 0.060 0.000 1.028 100 T HN -0.188 nan 8.240 nan 0.000 0.523 101 L N 2.254 123.223 121.223 -0.423 0.000 1.978 101 L HA 0.075 4.415 4.340 -0.001 0.000 0.218 101 L C -0.884 175.823 176.870 -0.271 0.000 1.075 101 L CA 2.167 56.536 54.840 -0.784 0.000 0.767 101 L CB -1.755 39.928 42.059 -0.627 0.000 0.890 101 L HN 0.578 nan 8.230 nan 0.000 0.434 102 P HA -0.096 nan 4.420 nan 0.000 0.215 102 P C 1.604 179.075 177.300 0.285 0.000 1.153 102 P CA 1.856 65.034 63.100 0.130 0.000 0.853 102 P CB -0.413 31.401 31.700 0.191 0.000 0.788 103 G N -1.485 107.508 108.800 0.323 0.000 2.402 103 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.216 103 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.216 103 G C 1.594 176.779 174.900 0.476 0.000 1.162 103 G CA 0.491 45.914 45.100 0.538 0.000 0.777 103 G HN 0.227 nan 8.290 nan 0.000 0.539 104 Y N 0.912 121.339 120.300 0.211 0.000 2.181 104 Y HA -0.094 4.456 4.550 -0.001 0.000 0.288 104 Y C 2.924 178.898 175.900 0.124 0.000 1.146 104 Y CA 1.881 60.112 58.100 0.218 0.000 1.164 104 Y CB -0.084 38.565 38.460 0.315 0.000 0.982 104 Y HN 0.126 nan 8.280 nan 0.000 0.515 105 M N -0.883 118.829 119.600 0.186 0.000 2.067 105 M HA -0.209 4.270 4.480 -0.001 0.000 0.260 105 M C 1.365 177.601 176.300 -0.107 0.000 1.069 105 M CA 1.330 56.578 55.300 -0.086 0.000 1.117 105 M CB -0.284 32.069 32.600 -0.412 0.000 1.334 105 M HN 0.214 nan 8.290 nan 0.000 0.407 106 L N -0.174 121.066 121.223 0.029 0.000 2.592 106 L HA 0.112 4.451 4.340 -0.001 0.000 0.227 106 L C 0.419 177.582 176.870 0.488 0.000 1.127 106 L CA 0.212 55.114 54.840 0.104 0.000 0.884 106 L CB -2.017 39.950 42.059 -0.152 0.000 1.065 106 L HN 0.248 nan 8.230 nan 0.000 0.457 107 N N 0.667 119.631 118.700 0.439 0.000 2.365 107 N HA -0.101 4.639 4.740 -0.001 0.000 0.265 107 N C 0.978 176.610 175.510 0.203 0.000 1.288 107 N CA 0.968 54.235 53.050 0.362 0.000 0.869 107 N CB 0.411 39.008 38.487 0.183 0.000 1.071 107 N HN 0.155 nan 8.380 nan 0.000 0.480 108 S N -0.066 115.738 115.700 0.173 0.000 2.929 108 S HA -0.220 4.250 4.470 -0.001 0.000 0.271 108 S C 0.236 174.937 174.600 0.168 0.000 1.295 108 S CA 0.634 58.885 58.200 0.084 0.000 1.277 108 S CB -1.748 61.450 63.200 -0.004 0.000 1.557 108 S HN 0.551 nan 8.310 nan 0.000 0.666 109 L N 1.617 123.026 121.223 0.309 0.000 2.436 109 L HA 0.514 4.854 4.340 -0.001 0.000 0.265 109 L C 0.345 177.483 176.870 0.445 0.000 1.168 109 L CA -0.424 54.638 54.840 0.369 0.000 0.815 109 L CB 0.587 42.869 42.059 0.373 0.000 1.109 109 L HN 0.034 nan 8.230 nan 0.000 0.462 110 V N 1.356 121.491 119.914 0.368 0.000 2.487 110 V HA 0.531 4.651 4.120 -0.001 0.000 0.298 110 V C -0.852 175.448 176.094 0.344 0.000 1.028 110 V CA -0.430 61.985 62.300 0.191 0.000 0.860 110 V CB 1.357 33.238 31.823 0.097 0.000 0.991 110 V HN 0.889 nan 8.190 nan 0.000 0.427 111 W N 4.422 125.717 121.300 -0.007 0.000 3.066 111 W HA 0.780 5.439 4.660 -0.001 0.000 0.330 111 W C -1.222 175.204 176.519 -0.156 0.000 1.253 111 W CA -1.085 56.230 57.345 -0.050 0.000 1.187 111 W CB 0.910 30.284 29.460 -0.143 0.000 1.434 111 W HN 0.877 nan 8.180 nan 0.000 0.572 112 c N 0.785 119.426 118.600 0.068 0.000 3.303 112 c HA 0.927 5.497 4.570 -0.001 0.000 0.340 112 c C 0.431 174.697 174.090 0.293 0.000 1.274 112 c CA -0.177 56.153 56.329 0.003 0.000 1.234 112 c CB 1.210 43.699 42.510 -0.035 0.000 1.532 112 c HN 1.520 nan 8.230 nan 0.000 0.483 113 G N 0.637 109.628 108.800 0.318 0.000 2.547 113 G HA2 0.671 4.630 3.960 -0.001 0.000 0.291 113 G HA3 0.671 4.630 3.960 -0.001 0.000 0.291 113 G C -0.929 174.041 174.900 0.117 0.000 1.211 113 G CA -0.098 45.168 45.100 0.278 0.000 0.950 113 G HN 1.344 nan 8.290 nan 0.000 0.504 114 Q N -1.716 118.111 119.800 0.044 0.000 2.482 114 Q HA 0.439 4.779 4.340 -0.001 0.000 0.286 114 Q C 0.132 176.147 176.000 0.026 0.000 1.007 114 Q CA -1.014 54.806 55.803 0.028 0.000 0.801 114 Q CB 1.846 30.592 28.738 0.014 0.000 1.455 114 Q HN 0.436 nan 8.270 nan 0.000 0.398 115 R N 0.350 120.889 120.500 0.066 0.000 2.127 115 R HA 0.222 4.561 4.340 -0.001 0.000 0.217 115 R C 0.547 176.978 176.300 0.217 0.000 1.074 115 R CA 0.873 57.055 56.100 0.136 0.000 0.991 115 R CB 0.083 30.435 30.300 0.087 0.000 0.895 115 R HN 0.645 nan 8.270 nan 0.000 0.450 116 A N 2.136 125.036 122.820 0.134 0.000 2.407 116 A HA 0.116 4.436 4.320 -0.001 0.000 0.248 116 A C -0.094 177.612 177.584 0.202 0.000 1.082 116 A CA -0.498 51.623 52.037 0.139 0.000 0.785 116 A CB 0.178 19.220 19.000 0.069 0.000 1.020 116 A HN 0.241 nan 8.150 nan 0.000 0.489 117 N N 2.344 121.195 118.700 0.251 0.000 2.395 117 N HA 0.038 4.778 4.740 -0.001 0.000 0.246 117 N C -1.571 174.012 175.510 0.122 0.000 1.246 117 N CA -0.353 52.888 53.050 0.318 0.000 0.879 117 N CB 0.561 39.193 38.487 0.242 0.000 1.098 117 N HN 0.504 nan 8.380 nan 0.000 0.444 118 P HA 0.034 nan 4.420 nan 0.000 0.242 118 P C 0.608 177.959 177.300 0.086 0.000 1.197 118 P CA 0.719 63.941 63.100 0.203 0.000 0.765 118 P CB 0.409 32.210 31.700 0.168 0.000 0.936 119 G N -0.357 108.315 108.800 -0.213 0.000 2.211 119 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.201 119 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.201 119 G C -0.175 174.581 174.900 -0.240 0.000 0.997 119 G CA -0.076 44.456 45.100 -0.947 0.000 0.652 119 G HN 0.456 nan 8.290 nan 0.000 0.500 120 F N -0.616 119.253 119.950 -0.135 0.000 2.631 120 F HA 0.772 5.299 4.527 -0.001 0.000 0.308 120 F C -0.981 174.886 175.800 0.111 0.000 1.097 120 F CA -2.717 55.329 58.000 0.078 0.000 0.952 120 F CB 0.668 39.875 39.000 0.345 0.000 1.307 120 F HN -0.055 nan 8.300 nan 0.000 0.450 121 N N 1.386 120.149 118.700 0.105 0.000 2.472 121 N HA 0.215 4.955 4.740 -0.001 0.000 0.277 121 N C -0.207 175.312 175.510 0.016 0.000 1.081 121 N CA 0.054 53.096 53.050 -0.014 0.000 0.973 121 N CB 1.332 39.846 38.487 0.046 0.000 1.105 121 N HN 0.922 nan 8.380 nan 0.000 0.470 122 E N 1.776 121.928 120.200 -0.081 0.000 2.526 122 E HA 0.108 4.457 4.350 -0.001 0.000 0.208 122 E C 0.553 177.168 176.600 0.025 0.000 0.997 122 E CA 0.057 56.457 56.400 0.000 0.000 0.961 122 E CB 0.873 30.528 29.700 -0.076 0.000 1.030 122 E HN 0.512 nan 8.360 nan 0.000 0.483 123 K N 0.181 120.587 120.400 0.010 0.000 2.240 123 K HA 0.177 4.496 4.320 -0.001 0.000 0.202 123 K C 0.336 176.954 176.600 0.030 0.000 1.053 123 K CA 0.388 56.685 56.287 0.017 0.000 0.973 123 K CB 1.336 33.837 32.500 0.003 0.000 0.924 123 K HN -0.104 nan 8.250 nan 0.000 0.477 124 V N 0.045 119.978 119.914 0.032 0.000 3.120 124 V HA 0.343 4.463 4.120 -0.001 0.000 0.303 124 V C -1.893 174.224 176.094 0.038 0.000 1.238 124 V CA -0.847 61.473 62.300 0.034 0.000 1.008 124 V CB 1.993 33.830 31.823 0.023 0.000 1.064 124 V HN 0.188 nan 8.190 nan 0.000 0.434 125 c N 5.833 124.452 118.600 0.033 0.000 2.561 125 c HA 0.701 5.271 4.570 -0.001 0.000 0.319 125 c C -2.434 171.664 174.090 0.014 0.000 1.198 125 c CA -0.960 55.381 56.329 0.019 0.000 1.665 125 c CB 2.055 44.566 42.510 0.000 0.000 2.258 125 c HN 0.862 nan 8.230 nan 0.000 0.493 126 P HA 0.078 nan 4.420 nan 0.000 0.270 126 P C -0.940 176.377 177.300 0.027 0.000 1.223 126 P CA 0.329 63.437 63.100 0.013 0.000 0.785 126 P CB 0.591 32.292 31.700 0.003 0.000 0.923 127 D N 0.213 120.641 120.400 0.045 0.000 2.341 127 D HA 0.028 4.668 4.640 -0.001 0.000 0.245 127 D C 1.176 177.552 176.300 0.126 0.000 1.106 127 D CA -0.406 53.646 54.000 0.087 0.000 0.905 127 D CB 0.200 41.049 40.800 0.081 0.000 1.202 127 D HN 0.217 nan 8.370 nan 0.000 0.426 128 F N 3.035 122.988 119.950 0.005 0.000 2.088 128 F HA -0.363 4.163 4.527 -0.001 0.000 0.296 128 F C 1.945 177.765 175.800 0.032 0.000 1.161 128 F CA 2.163 60.177 58.000 0.023 0.000 1.236 128 F CB -0.349 38.668 39.000 0.029 0.000 0.936 128 F HN 0.447 nan 8.300 nan 0.000 0.528 129 K N -0.203 120.356 120.400 0.265 0.000 2.293 129 K HA -0.173 4.147 4.320 -0.001 0.000 0.204 129 K C 1.785 178.408 176.600 0.038 0.000 1.045 129 K CA 1.851 58.222 56.287 0.139 0.000 0.933 129 K CB -1.262 31.336 32.500 0.163 0.000 0.736 129 K HN 0.408 nan 8.250 nan 0.000 0.463 130 T N 0.109 114.679 114.554 0.026 0.000 2.867 130 T HA -0.045 4.304 4.350 -0.001 0.000 0.268 130 T C 1.015 175.703 174.700 -0.020 0.000 1.057 130 T CA 0.730 62.834 62.100 0.007 0.000 1.136 130 T CB -0.211 68.664 68.868 0.011 0.000 0.874 130 T HN 0.215 nan 8.240 nan 0.000 0.466 131 c N 3.058 121.624 118.600 -0.056 0.000 2.382 131 c HA 0.471 5.041 4.570 -0.001 0.000 0.363 131 c C -1.928 172.113 174.090 -0.081 0.000 1.213 131 c CA -1.932 54.356 56.329 -0.067 0.000 2.363 131 c CB 0.967 43.427 42.510 -0.084 0.000 2.397 131 c HN 0.328 nan 8.230 nan 0.000 0.573 132 P HA 0.080 nan 4.420 nan 0.000 0.269 132 P C 0.838 178.097 177.300 -0.069 0.000 1.215 132 P CA 0.117 63.189 63.100 -0.047 0.000 0.780 132 P CB 0.357 32.042 31.700 -0.026 0.000 0.898 133 V N 0.897 120.776 119.914 -0.058 0.000 2.282 133 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 133 V C 2.546 178.627 176.094 -0.021 0.000 1.057 133 V CA 2.264 64.530 62.300 -0.057 0.000 1.032 133 V CB -2.077 29.735 31.823 -0.017 0.000 0.645 133 V HN 0.630 nan 8.190 nan 0.000 0.447 134 Q N 2.047 121.847 119.800 0.000 0.000 2.308 134 Q HA -0.181 4.158 4.340 -0.001 0.000 0.209 134 Q C 2.030 178.048 176.000 0.031 0.000 0.985 134 Q CA 2.615 58.433 55.803 0.025 0.000 0.881 134 Q CB -0.623 28.128 28.738 0.021 0.000 0.917 134 Q HN 0.692 nan 8.270 nan 0.000 0.443 135 A N 1.592 124.416 122.820 0.007 0.000 1.901 135 A HA -0.017 4.303 4.320 -0.001 0.000 0.210 135 A C 2.276 179.867 177.584 0.010 0.000 1.208 135 A CA 0.782 52.831 52.037 0.019 0.000 0.644 135 A CB -0.468 18.528 19.000 -0.007 0.000 0.863 135 A HN 0.345 nan 8.150 nan 0.000 0.454 136 R N 0.462 120.916 120.500 -0.076 0.000 2.103 136 R HA -0.165 4.175 4.340 -0.001 0.000 0.242 136 R C 0.744 177.028 176.300 -0.025 0.000 1.142 136 R CA 2.009 57.996 56.100 -0.189 0.000 0.960 136 R CB -0.190 29.830 30.300 -0.467 0.000 0.858 136 R HN 0.618 nan 8.270 nan 0.000 0.439 137 E N -0.275 119.968 120.200 0.072 0.000 2.501 137 E HA 0.021 4.371 4.350 -0.001 0.000 0.200 137 E C 1.105 177.776 176.600 0.119 0.000 1.016 137 E CA -0.049 56.493 56.400 0.237 0.000 0.921 137 E CB 0.799 30.605 29.700 0.176 0.000 1.034 137 E HN 0.230 nan 8.360 nan 0.000 0.468 138 S N 0.571 116.362 115.700 0.151 0.000 2.374 138 S HA -0.215 4.254 4.470 -0.001 0.000 0.227 138 S C 1.584 176.337 174.600 0.256 0.000 1.037 138 S CA 1.307 59.628 58.200 0.201 0.000 1.024 138 S CB -0.089 63.299 63.200 0.312 0.000 0.861 138 S HN 0.441 nan 8.310 nan 0.000 0.456 139 F N -0.013 120.003 119.950 0.109 0.000 2.104 139 F HA 0.169 4.696 4.527 -0.001 0.000 0.288 139 F C 1.772 177.463 175.800 -0.182 0.000 1.107 139 F CA 1.227 59.115 58.000 -0.187 0.000 1.208 139 F CB -0.709 37.996 39.000 -0.492 0.000 1.033 139 F HN 0.254 nan 8.300 nan 0.000 0.478 140 W N 0.769 122.286 121.300 0.362 0.000 2.425 140 W HA 0.023 4.682 4.660 -0.001 0.000 0.277 140 W C 2.534 179.148 176.519 0.158 0.000 1.231 140 W CA 1.105 58.647 57.345 0.329 0.000 1.248 140 W CB -0.988 28.785 29.460 0.521 0.000 1.117 140 W HN 0.202 nan 8.180 nan 0.000 0.568 141 G N 0.046 108.817 108.800 -0.049 0.000 2.414 141 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.215 141 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.215 141 G C 1.378 175.617 174.900 -1.102 0.000 1.188 141 G CA 1.281 45.601 45.100 -1.299 0.000 0.783 141 G HN 0.096 nan 8.290 nan 0.000 0.537 142 M N 1.753 120.896 119.600 -0.761 0.000 2.080 142 M HA 0.129 4.609 4.480 -0.001 0.000 0.260 142 M C 2.689 178.344 176.300 -1.074 0.000 1.068 142 M CA 1.614 56.478 55.300 -0.728 0.000 1.109 142 M CB -0.702 31.607 32.600 -0.486 0.000 1.342 142 M HN 0.246 nan 8.290 nan 0.000 0.405 143 A N -1.056 120.891 122.820 -1.456 0.000 1.873 143 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 143 A C 2.310 179.678 177.584 -0.360 0.000 1.193 143 A CA 2.587 53.869 52.037 -1.258 0.000 0.629 143 A CB -1.382 17.225 19.000 -0.656 0.000 0.826 143 A HN 0.598 nan 8.150 nan 0.000 0.447 144 S N -0.055 115.585 115.700 -0.100 0.000 2.370 144 S HA -0.128 4.341 4.470 -0.001 0.000 0.226 144 S C 2.323 177.019 174.600 0.160 0.000 1.033 144 S CA 1.453 59.766 58.200 0.188 0.000 1.011 144 S CB -0.336 63.066 63.200 0.337 0.000 0.852 144 S HN 0.669 nan 8.310 nan 0.000 0.457 145 S N 1.139 116.808 115.700 -0.052 0.000 2.343 145 S HA -0.115 4.355 4.470 -0.001 0.000 0.219 145 S C 2.171 176.795 174.600 0.040 0.000 1.033 145 S CA 1.307 59.506 58.200 -0.001 0.000 1.014 145 S CB -0.665 62.481 63.200 -0.089 0.000 0.915 145 S HN 0.542 nan 8.310 nan 0.000 0.435 146 S N 0.148 115.803 115.700 -0.075 0.000 2.365 146 S HA -0.201 4.269 4.470 -0.001 0.000 0.225 146 S C 1.722 176.435 174.600 0.189 0.000 1.039 146 S CA 1.622 59.836 58.200 0.023 0.000 1.033 146 S CB -0.601 62.561 63.200 -0.064 0.000 0.887 146 S HN 0.581 nan 8.310 nan 0.000 0.447 147 Y N 2.171 122.510 120.300 0.065 0.000 2.070 147 Y HA -0.120 4.430 4.550 -0.001 0.000 0.280 147 Y C 2.470 178.501 175.900 0.218 0.000 1.148 147 Y CA 1.589 59.774 58.100 0.142 0.000 1.125 147 Y CB -1.260 37.306 38.460 0.178 0.000 0.975 147 Y HN 0.270 nan 8.280 nan 0.000 0.492 148 A N -0.491 122.520 122.820 0.318 0.000 1.917 148 A HA -0.331 3.989 4.320 -0.001 0.000 0.219 148 A C 2.124 179.773 177.584 0.108 0.000 1.182 148 A CA 2.174 54.368 52.037 0.262 0.000 0.633 148 A CB -1.553 17.521 19.000 0.122 0.000 0.819 148 A HN 0.794 nan 8.150 nan 0.000 0.448 149 H N 0.219 119.312 119.070 0.038 0.000 2.422 149 H HA -0.056 4.500 4.556 -0.001 0.000 0.298 149 H C 1.764 177.096 175.328 0.008 0.000 1.098 149 H CA 1.816 57.875 56.048 0.019 0.000 1.315 149 H CB -0.053 29.722 29.762 0.021 0.000 1.382 149 H HN 0.414 nan 8.280 nan 0.000 0.523 150 S N -0.037 115.658 115.700 -0.008 0.000 2.593 150 S HA 0.309 4.778 4.470 -0.001 0.000 0.217 150 S C 0.848 175.376 174.600 -0.120 0.000 0.966 150 S CA 0.131 58.294 58.200 -0.060 0.000 0.914 150 S CB 0.047 63.261 63.200 0.023 0.000 0.776 150 S HN 0.619 nan 8.310 nan 0.000 0.523 151 A N 1.704 124.438 122.820 -0.144 0.000 2.386 151 A HA 0.493 4.812 4.320 -0.001 0.000 0.246 151 A C 0.310 177.826 177.584 -0.113 0.000 1.089 151 A CA -0.020 51.929 52.037 -0.146 0.000 0.790 151 A CB 0.384 19.320 19.000 -0.107 0.000 1.042 151 A HN 0.360 nan 8.150 nan 0.000 0.497 152 E N -0.928 119.216 120.200 -0.093 0.000 2.343 152 E HA 0.493 4.842 4.350 -0.001 0.000 0.278 152 E C 0.255 176.821 176.600 -0.057 0.000 0.910 152 E CA 0.115 56.475 56.400 -0.067 0.000 0.757 152 E CB 1.999 31.671 29.700 -0.047 0.000 1.218 152 E HN 1.636 nan 8.360 nan 0.000 0.435 153 G N 2.520 111.294 108.800 -0.045 0.000 2.539 153 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.256 153 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.256 153 G C -0.388 174.483 174.900 -0.048 0.000 1.233 153 G CA -0.142 44.939 45.100 -0.031 0.000 0.936 153 G HN 0.581 nan 8.290 nan 0.000 0.571 154 E N -0.639 119.549 120.200 -0.020 0.000 2.373 154 E HA 0.453 4.802 4.350 -0.001 0.000 0.267 154 E C -0.207 176.387 176.600 -0.011 0.000 1.032 154 E CA -0.218 56.173 56.400 -0.014 0.000 0.889 154 E CB 1.763 31.476 29.700 0.021 0.000 0.984 154 E HN 0.426 nan 8.360 nan 0.000 0.425 155 V N 2.486 122.393 119.914 -0.013 0.000 2.769 155 V HA 0.337 4.457 4.120 -0.001 0.000 0.312 155 V C -0.326 175.802 176.094 0.057 0.000 1.061 155 V CA -0.488 61.833 62.300 0.035 0.000 0.931 155 V CB 2.529 34.409 31.823 0.094 0.000 1.010 155 V HN 0.698 nan 8.190 nan 0.000 0.433 156 T N 3.740 118.316 114.554 0.037 0.000 2.863 156 T HA 0.552 4.902 4.350 -0.001 0.000 0.285 156 T C -1.731 173.043 174.700 0.123 0.000 1.009 156 T CA -0.309 61.777 62.100 -0.024 0.000 0.989 156 T CB 1.298 69.983 68.868 -0.304 0.000 1.004 156 T HN 0.502 nan 8.240 nan 0.000 0.455 157 Y N 3.186 123.440 120.300 -0.077 0.000 2.346 157 Y HA 0.639 5.189 4.550 -0.001 0.000 0.332 157 Y C -0.949 174.873 175.900 -0.128 0.000 0.985 157 Y CA -1.774 56.268 58.100 -0.097 0.000 1.112 157 Y CB 1.419 39.724 38.460 -0.258 0.000 1.170 157 Y HN 0.648 nan 8.280 nan 0.000 0.447 158 M N 8.429 127.933 119.600 -0.161 0.000 2.205 158 M HA 0.695 5.175 4.480 -0.001 0.000 0.344 158 M C -1.480 174.569 176.300 -0.420 0.000 1.085 158 M CA -0.802 54.341 55.300 -0.262 0.000 1.001 158 M CB 0.702 33.241 32.600 -0.101 0.000 1.626 158 M HN 0.537 nan 8.290 nan 0.000 0.442 159 V N 0.933 120.580 119.914 -0.444 0.000 3.102 159 V HA 0.631 4.751 4.120 -0.001 0.000 0.312 159 V C -1.065 174.917 176.094 -0.187 0.000 1.135 159 V CA -0.940 61.136 62.300 -0.374 0.000 1.022 159 V CB 1.934 33.465 31.823 -0.486 0.000 1.056 159 V HN 0.782 nan 8.190 nan 0.000 0.436 160 D N 1.737 122.080 120.400 -0.094 0.000 2.313 160 D HA 0.506 5.145 4.640 -0.001 0.000 0.239 160 D C 0.828 177.117 176.300 -0.018 0.000 1.142 160 D CA 0.486 54.462 54.000 -0.040 0.000 0.847 160 D CB 1.479 42.283 40.800 0.008 0.000 1.082 160 D HN 0.959 nan 8.370 nan 0.000 0.480 161 G N 1.950 110.750 108.800 0.000 0.000 3.337 161 G HA2 0.039 3.999 3.960 -0.001 0.000 0.246 161 G HA3 0.039 3.999 3.960 -0.001 0.000 0.246 161 G C 0.559 175.555 174.900 0.160 0.000 1.131 161 G CA -0.322 44.831 45.100 0.088 0.000 0.773 161 G HN 0.390 nan 8.290 nan 0.000 0.544 162 S N -0.185 115.577 115.700 0.103 0.000 2.741 162 S HA 0.184 4.654 4.470 -0.001 0.000 0.247 162 S C 0.074 174.697 174.600 0.039 0.000 1.050 162 S CA -0.615 57.628 58.200 0.073 0.000 1.025 162 S CB 0.043 63.284 63.200 0.068 0.000 0.897 162 S HN 0.483 nan 8.310 nan 0.000 0.508 163 N N 2.599 121.321 118.700 0.037 0.000 2.558 163 N HA 0.234 4.973 4.740 -0.001 0.000 0.242 163 N C -1.790 173.734 175.510 0.024 0.000 0.979 163 N CA -2.209 50.856 53.050 0.026 0.000 0.931 163 N CB 1.322 39.825 38.487 0.026 0.000 1.122 163 N HN -0.046 nan 8.380 nan 0.000 0.508 164 P HA -0.188 nan 4.420 nan 0.000 0.218 164 P C 0.364 177.673 177.300 0.015 0.000 1.146 164 P CA 1.368 64.477 63.100 0.015 0.000 0.813 164 P CB 0.346 32.051 31.700 0.009 0.000 0.778 165 K N -0.822 119.586 120.400 0.014 0.000 2.361 165 K HA 0.156 4.476 4.320 -0.001 0.000 0.196 165 K C 0.236 176.846 176.600 0.017 0.000 1.039 165 K CA 0.349 56.645 56.287 0.014 0.000 1.001 165 K CB 0.533 33.039 32.500 0.011 0.000 0.795 165 K HN 0.023 nan 8.250 nan 0.000 0.495 166 V N 3.732 123.659 119.914 0.021 0.000 2.447 166 V HA 0.201 4.321 4.120 -0.001 0.000 0.292 166 V C -2.479 173.632 176.094 0.028 0.000 1.021 166 V CA -2.142 60.172 62.300 0.023 0.000 0.850 166 V CB 1.459 33.298 31.823 0.026 0.000 1.005 166 V HN 0.038 nan 8.190 nan 0.000 0.426 167 P HA 0.134 nan 4.420 nan 0.000 0.269 167 P C 0.871 178.203 177.300 0.054 0.000 1.209 167 P CA 0.157 63.283 63.100 0.044 0.000 0.776 167 P CB 1.327 33.053 31.700 0.044 0.000 0.876 168 A N 3.254 126.116 122.820 0.071 0.000 1.896 168 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 168 A C 0.975 178.644 177.584 0.142 0.000 1.206 168 A CA 1.624 53.698 52.037 0.061 0.000 0.647 168 A CB -1.414 17.619 19.000 0.054 0.000 0.828 168 A HN 0.698 nan 8.150 nan 0.000 0.455 169 Y N -0.136 120.234 120.300 0.117 0.000 2.360 169 Y HA 0.643 5.193 4.550 -0.001 0.000 0.337 169 Y C -0.138 175.866 175.900 0.174 0.000 1.039 169 Y CA -1.358 56.873 58.100 0.218 0.000 1.109 169 Y CB 1.028 39.643 38.460 0.259 0.000 1.201 169 Y HN 0.250 nan 8.280 nan 0.000 0.458 170 R N 6.210 126.128 120.500 -0.969 0.000 2.564 170 R HA 0.260 4.600 4.340 -0.001 0.000 0.284 170 R C -2.471 173.325 176.300 -0.841 0.000 1.031 170 R CA -1.860 53.811 56.100 -0.715 0.000 0.904 170 R CB 1.989 32.145 30.300 -0.239 0.000 1.199 170 R HN 0.426 nan 8.270 nan 0.000 0.443 171 P HA -0.188 nan 4.420 nan 0.000 0.220 171 P C 0.204 177.396 177.300 -0.180 0.000 1.144 171 P CA 1.353 64.318 63.100 -0.226 0.000 0.800 171 P CB 0.202 31.854 31.700 -0.079 0.000 0.772 172 D N -1.678 118.625 120.400 -0.162 0.000 2.772 172 D HA 0.050 4.689 4.640 -0.001 0.000 0.272 172 D C -0.246 176.039 176.300 -0.025 0.000 1.314 172 D CA -0.297 53.636 54.000 -0.112 0.000 0.835 172 D CB -0.232 40.523 40.800 -0.075 0.000 1.080 172 D HN 0.063 nan 8.370 nan 0.000 0.482 173 S N -1.118 114.584 115.700 0.004 0.000 2.693 173 S HA 0.349 4.818 4.470 -0.001 0.000 0.276 173 S C 0.898 175.636 174.600 0.229 0.000 1.192 173 S CA -0.664 57.634 58.200 0.163 0.000 0.994 173 S CB 0.657 63.962 63.200 0.175 0.000 1.012 173 S HN -0.071 nan 8.310 nan 0.000 0.550 174 F N 0.206 120.218 119.950 0.102 0.000 2.202 174 F HA 0.005 4.532 4.527 -0.001 0.000 0.301 174 F C 1.796 177.667 175.800 0.118 0.000 1.082 174 F CA 0.563 58.678 58.000 0.191 0.000 1.313 174 F CB -0.847 38.303 39.000 0.250 0.000 1.024 174 F HN 0.746 nan 8.300 nan 0.000 0.495 175 F N 0.520 120.547 119.950 0.127 0.000 2.075 175 F HA -0.032 4.495 4.527 -0.001 0.000 0.297 175 F C 2.458 178.192 175.800 -0.111 0.000 1.113 175 F CA 1.857 59.810 58.000 -0.078 0.000 1.218 175 F CB -1.053 37.850 39.000 -0.163 0.000 0.984 175 F HN -0.086 nan 8.300 nan 0.000 0.472 176 G N -0.054 108.719 108.800 -0.046 0.000 2.422 176 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 176 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 176 G C 1.694 176.429 174.900 -0.274 0.000 1.140 176 G CA 0.753 45.778 45.100 -0.125 0.000 0.775 176 G HN 0.366 nan 8.290 nan 0.000 0.545 177 K N -1.148 119.023 120.400 -0.382 0.000 2.128 177 K HA 0.108 4.428 4.320 -0.001 0.000 0.202 177 K C 1.702 177.863 176.600 -0.732 0.000 1.050 177 K CA 0.881 56.765 56.287 -0.671 0.000 0.966 177 K CB 0.062 31.896 32.500 -1.110 0.000 0.759 177 K HN 0.478 nan 8.250 nan 0.000 0.454 178 Y N -0.052 120.110 120.300 -0.230 0.000 2.512 178 Y HA 0.209 4.758 4.550 -0.001 0.000 0.268 178 Y C 1.653 177.417 175.900 -0.227 0.000 1.102 178 Y CA -0.313 57.664 58.100 -0.205 0.000 1.261 178 Y CB 0.374 38.722 38.460 -0.185 0.000 1.250 178 Y HN -0.036 nan 8.280 nan 0.000 0.506 179 E N 0.425 120.496 120.200 -0.214 0.000 2.035 179 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 179 E C 1.805 177.968 176.600 -0.728 0.000 0.966 179 E CA 0.829 56.955 56.400 -0.457 0.000 0.823 179 E CB -0.292 29.077 29.700 -0.552 0.000 0.791 179 E HN 0.142 nan 8.360 nan 0.000 0.459 180 L N 1.851 122.342 121.223 -1.220 0.000 2.021 180 L HA -0.141 4.198 4.340 -0.001 0.000 0.215 180 L C -1.051 175.593 176.870 -0.377 0.000 1.074 180 L CA 2.153 56.455 54.840 -0.896 0.000 0.760 180 L CB -1.096 40.339 42.059 -1.040 0.000 0.889 180 L HN 0.055 nan 8.230 nan 0.000 0.433 181 P HA -0.064 nan 4.420 nan 0.000 0.225 181 P C 0.663 177.918 177.300 -0.076 0.000 1.148 181 P CA 1.179 64.187 63.100 -0.153 0.000 0.779 181 P CB -0.064 31.543 31.700 -0.154 0.000 0.780 182 N N -1.103 117.549 118.700 -0.080 0.000 2.236 182 N HA 0.101 4.840 4.740 -0.001 0.000 0.196 182 N C 0.202 175.741 175.510 0.049 0.000 1.114 182 N CA 0.041 53.108 53.050 0.028 0.000 0.859 182 N CB 0.119 38.644 38.487 0.063 0.000 0.982 182 N HN 0.225 nan 8.380 nan 0.000 0.493 183 L N 1.917 123.136 121.223 -0.006 0.000 2.462 183 L HA 0.051 4.390 4.340 -0.001 0.000 0.272 183 L C 1.345 178.292 176.870 0.129 0.000 1.166 183 L CA 0.042 54.886 54.840 0.007 0.000 0.880 183 L CB 0.227 42.249 42.059 -0.061 0.000 1.142 183 L HN 0.094 nan 8.230 nan 0.000 0.473 184 T N -1.043 113.531 114.554 0.032 0.000 2.810 184 T HA 0.079 4.429 4.350 -0.001 0.000 0.277 184 T C 1.176 175.992 174.700 0.194 0.000 0.973 184 T CA -0.604 61.529 62.100 0.054 0.000 0.949 184 T CB 0.681 69.477 68.868 -0.121 0.000 1.075 184 T HN 0.677 nan 8.240 nan 0.000 0.537 185 N N -0.004 118.790 118.700 0.156 0.000 2.609 185 N HA -0.085 4.655 4.740 -0.001 0.000 0.190 185 N C 1.076 176.682 175.510 0.159 0.000 1.157 185 N CA 0.527 53.700 53.050 0.204 0.000 0.918 185 N CB -0.377 38.176 38.487 0.109 0.000 0.978 185 N HN 0.679 nan 8.380 nan 0.000 0.448 186 K N -0.050 120.394 120.400 0.074 0.000 2.366 186 K HA 0.121 4.440 4.320 -0.001 0.000 0.198 186 K C 0.038 176.643 176.600 0.008 0.000 1.044 186 K CA 0.127 56.428 56.287 0.023 0.000 0.973 186 K CB 0.424 32.906 32.500 -0.030 0.000 0.767 186 K HN 0.013 nan 8.250 nan 0.000 0.475 187 V N 1.280 121.189 119.914 -0.009 0.000 2.583 187 V HA -0.017 4.102 4.120 -0.001 0.000 0.287 187 V C 1.048 177.093 176.094 -0.081 0.000 1.051 187 V CA 0.307 62.493 62.300 -0.189 0.000 1.010 187 V CB 1.546 33.026 31.823 -0.571 0.000 0.988 187 V HN 0.221 nan 8.190 nan 0.000 0.478 188 T N 4.065 118.576 114.554 -0.071 0.000 2.988 188 T HA 0.167 4.517 4.350 -0.001 0.000 0.240 188 T C 0.740 175.495 174.700 0.092 0.000 1.014 188 T CA 0.507 62.648 62.100 0.068 0.000 1.155 188 T CB 0.171 69.064 68.868 0.042 0.000 0.872 188 T HN 0.599 nan 8.240 nan 0.000 0.440 189 R N 0.123 120.608 120.500 -0.025 0.000 2.799 189 R HA 0.624 4.964 4.340 -0.001 0.000 0.270 189 R C -2.332 173.933 176.300 -0.058 0.000 1.010 189 R CA -0.493 55.622 56.100 0.025 0.000 0.916 189 R CB 1.871 32.199 30.300 0.046 0.000 1.228 189 R HN -0.011 nan 8.270 nan 0.000 0.469 190 V N 3.354 123.267 119.914 -0.002 0.000 2.380 190 V HA 0.346 4.465 4.120 -0.001 0.000 0.286 190 V C -0.806 175.195 176.094 -0.155 0.000 1.015 190 V CA -0.787 61.498 62.300 -0.024 0.000 0.834 190 V CB 1.485 33.364 31.823 0.094 0.000 1.009 190 V HN 0.652 nan 8.190 nan 0.000 0.428 191 K N 3.983 124.309 120.400 -0.123 0.000 2.211 191 K HA 0.683 5.003 4.320 -0.001 0.000 0.275 191 K C -0.774 175.711 176.600 -0.192 0.000 1.024 191 K CA -0.560 55.611 56.287 -0.194 0.000 0.887 191 K CB 2.248 34.702 32.500 -0.078 0.000 1.084 191 K HN 0.388 nan 8.250 nan 0.000 0.463 192 V N 4.743 124.468 119.914 -0.315 0.000 2.532 192 V HA 0.418 4.538 4.120 -0.001 0.000 0.295 192 V C -0.027 175.951 176.094 -0.194 0.000 1.041 192 V CA -0.807 61.363 62.300 -0.216 0.000 0.926 192 V CB 1.454 33.148 31.823 -0.216 0.000 0.992 192 V HN 0.648 nan 8.190 nan 0.000 0.457 193 I N 4.205 124.653 120.570 -0.202 0.000 2.410 193 I HA 0.388 4.557 4.170 -0.001 0.000 0.286 193 I C -0.663 175.300 176.117 -0.256 0.000 1.009 193 I CA -0.655 60.518 61.300 -0.212 0.000 1.111 193 I CB 1.955 39.828 38.000 -0.212 0.000 1.262 193 I HN 0.270 nan 8.210 nan 0.000 0.443 194 V N 7.166 126.922 119.914 -0.264 0.000 2.439 194 V HA 0.332 4.451 4.120 -0.001 0.000 0.282 194 V C -0.064 175.784 176.094 -0.409 0.000 1.039 194 V CA -0.558 61.551 62.300 -0.318 0.000 0.913 194 V CB 1.859 33.486 31.823 -0.327 0.000 0.983 194 V HN 0.491 nan 8.190 nan 0.000 0.460 195 L N 5.133 126.159 121.223 -0.329 0.000 2.282 195 L HA 0.547 4.887 4.340 -0.001 0.000 0.288 195 L C -0.519 176.230 176.870 -0.203 0.000 1.033 195 L CA -0.311 54.371 54.840 -0.263 0.000 0.807 195 L CB 0.618 42.579 42.059 -0.163 0.000 1.209 195 L HN 0.621 nan 8.230 nan 0.000 0.423 196 H N 5.650 124.677 119.070 -0.071 0.000 2.683 196 H HA 0.325 4.880 4.556 -0.001 0.000 0.270 196 H C -0.266 175.032 175.328 -0.049 0.000 1.201 196 H CA -0.543 55.473 56.048 -0.053 0.000 1.277 196 H CB 0.345 30.077 29.762 -0.051 0.000 1.400 196 H HN 0.563 nan 8.280 nan 0.000 0.504 197 R N 1.778 122.322 120.500 0.073 0.000 2.538 197 R HA -0.007 4.333 4.340 -0.001 0.000 0.273 197 R C 0.320 176.635 176.300 0.025 0.000 0.967 197 R CA 0.030 56.148 56.100 0.029 0.000 1.101 197 R CB 0.581 30.893 30.300 0.020 0.000 0.908 197 R HN 0.430 nan 8.270 nan 0.000 0.411 198 L N 1.966 123.194 121.223 0.009 0.000 2.490 198 L HA 0.052 4.391 4.340 -0.001 0.000 0.274 198 L C 1.453 178.322 176.870 -0.001 0.000 1.201 198 L CA 0.644 55.485 54.840 0.003 0.000 0.869 198 L CB 0.413 42.472 42.059 -0.000 0.000 1.123 198 L HN 1.009 nan 8.230 nan 0.000 0.484 199 G N 1.624 110.420 108.800 -0.007 0.000 2.273 199 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.280 199 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.280 199 G C -0.020 174.873 174.900 -0.012 0.000 1.047 199 G CA -0.125 44.969 45.100 -0.010 0.000 0.869 199 G HN 0.630 nan 8.290 nan 0.000 0.502 200 E N -0.564 119.627 120.200 -0.015 0.000 2.272 200 E HA 0.348 4.698 4.350 -0.001 0.000 0.269 200 E C 0.069 176.648 176.600 -0.035 0.000 0.877 200 E CA -1.104 55.286 56.400 -0.016 0.000 0.755 200 E CB 1.761 31.460 29.700 -0.001 0.000 1.192 200 E HN 0.344 nan 8.360 nan 0.000 0.422 201 K N 2.691 123.071 120.400 -0.034 0.000 2.484 201 K HA 0.090 4.410 4.320 -0.001 0.000 0.280 201 K C -0.019 176.538 176.600 -0.071 0.000 1.013 201 K CA -0.066 56.190 56.287 -0.051 0.000 1.029 201 K CB 0.255 32.735 32.500 -0.034 0.000 0.902 201 K HN 0.453 nan 8.250 nan 0.000 0.481 202 I N 6.346 126.834 120.570 -0.138 0.000 2.556 202 I HA -0.095 4.075 4.170 -0.001 0.000 0.284 202 I C 0.942 177.000 176.117 -0.098 0.000 1.114 202 I CA -0.302 60.861 61.300 -0.228 0.000 1.418 202 I CB 0.598 38.332 38.000 -0.442 0.000 1.394 202 I HN 0.715 nan 8.210 nan 0.000 0.552 203 I N 3.667 124.225 120.570 -0.020 0.000 3.194 203 I HA 0.178 4.347 4.170 -0.001 0.000 0.271 203 I C 0.915 177.060 176.117 0.047 0.000 1.150 203 I CA 0.918 62.227 61.300 0.017 0.000 1.440 203 I CB -0.421 37.598 38.000 0.032 0.000 1.276 203 I HN 0.488 nan 8.210 nan 0.000 0.457 204 E N 1.760 122.022 120.200 0.103 0.000 2.207 204 E HA 0.534 4.883 4.350 -0.001 0.000 0.270 204 E C -0.674 176.039 176.600 0.188 0.000 0.927 204 E CA -0.375 56.096 56.400 0.119 0.000 0.799 204 E CB 2.987 32.749 29.700 0.103 0.000 1.172 204 E HN 0.076 nan 8.360 nan 0.000 0.404 205 K N 0.452 120.932 120.400 0.134 0.000 2.508 205 K HA 0.390 4.709 4.320 -0.001 0.000 0.260 205 K C -0.857 175.807 176.600 0.107 0.000 0.949 205 K CA -0.710 55.662 56.287 0.142 0.000 0.834 205 K CB 1.914 34.474 32.500 0.101 0.000 1.365 205 K HN 0.515 nan 8.250 nan 0.000 0.437 206 c N 0.861 119.522 118.600 0.102 0.000 2.665 206 c HA 0.221 4.791 4.570 -0.001 0.000 0.416 206 c C 1.710 175.860 174.090 0.099 0.000 1.305 206 c CA 1.348 57.746 56.329 0.114 0.000 1.903 206 c CB -0.587 41.990 42.510 0.112 0.000 2.704 206 c HN 1.096 nan 8.230 nan 0.000 0.629 207 G N 1.261 110.122 108.800 0.102 0.000 2.175 207 G HA2 0.078 4.037 3.960 -0.001 0.000 0.265 207 G HA3 0.078 4.037 3.960 -0.001 0.000 0.265 207 G C -0.025 174.897 174.900 0.037 0.000 0.979 207 G CA 0.552 45.683 45.100 0.051 0.000 0.663 207 G HN 1.607 nan 8.290 nan 0.000 0.533 208 A N -1.654 121.197 122.820 0.053 0.000 2.527 208 A HA 1.044 5.363 4.320 -0.001 0.000 0.293 208 A C 1.436 179.056 177.584 0.059 0.000 1.117 208 A CA 1.076 53.141 52.037 0.047 0.000 0.723 208 A CB 0.939 19.967 19.000 0.047 0.000 1.313 208 A HN 2.163 nan 8.150 nan 0.000 0.411 209 G N 0.789 109.620 108.800 0.052 0.000 2.614 209 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.303 209 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.303 209 G C 1.462 176.416 174.900 0.090 0.000 1.270 209 G CA 1.865 47.004 45.100 0.065 0.000 0.988 209 G HN 2.283 nan 8.290 nan 0.000 0.551 210 S N -0.620 115.156 115.700 0.126 0.000 2.447 210 S HA 0.061 4.530 4.470 -0.001 0.000 0.233 210 S C 2.321 177.050 174.600 0.216 0.000 1.006 210 S CA 1.845 60.170 58.200 0.209 0.000 0.957 210 S CB -0.061 63.290 63.200 0.252 0.000 0.773 210 S HN 0.579 nan 8.310 nan 0.000 0.507 211 L N 1.500 122.820 121.223 0.162 0.000 2.093 211 L HA 0.136 4.476 4.340 -0.001 0.000 0.208 211 L C 2.468 179.378 176.870 0.066 0.000 1.085 211 L CA 1.192 56.128 54.840 0.160 0.000 0.755 211 L CB -1.489 40.666 42.059 0.159 0.000 0.904 211 L HN 0.397 nan 8.230 nan 0.000 0.435 212 L N -0.443 120.801 121.223 0.034 0.000 2.093 212 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 212 L C 1.985 178.809 176.870 -0.076 0.000 1.085 212 L CA 1.802 56.619 54.840 -0.037 0.000 0.755 212 L CB -0.613 41.442 42.059 -0.005 0.000 0.904 212 L HN 0.294 nan 8.230 nan 0.000 0.435 213 D N 0.098 120.492 120.400 -0.010 0.000 2.117 213 D HA -0.194 4.446 4.640 -0.001 0.000 0.198 213 D C 2.187 178.415 176.300 -0.120 0.000 0.982 213 D CA 1.058 55.048 54.000 -0.016 0.000 0.828 213 D CB -0.126 40.733 40.800 0.099 0.000 0.967 213 D HN 0.282 nan 8.370 nan 0.000 0.464 214 L N 1.605 122.726 121.223 -0.170 0.000 2.012 214 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 214 L C 2.215 178.914 176.870 -0.285 0.000 1.073 214 L CA 1.880 56.522 54.840 -0.330 0.000 0.748 214 L CB -0.717 41.233 42.059 -0.182 0.000 0.891 214 L HN -0.009 nan 8.230 nan 0.000 0.431 215 E N -0.398 119.497 120.200 -0.509 0.000 2.070 215 E HA -0.307 4.043 4.350 -0.001 0.000 0.197 215 E C 2.131 178.431 176.600 -0.500 0.000 1.004 215 E CA 1.950 57.710 56.400 -1.066 0.000 0.805 215 E CB -0.101 28.931 29.700 -1.113 0.000 0.744 215 E HN 0.563 nan 8.360 nan 0.000 0.451 216 K N 0.052 120.271 120.400 -0.302 0.000 2.002 216 K HA -0.173 4.147 4.320 -0.001 0.000 0.209 216 K C 2.238 178.748 176.600 -0.151 0.000 1.048 216 K CA 1.268 57.446 56.287 -0.181 0.000 0.930 216 K CB -0.336 32.090 32.500 -0.123 0.000 0.714 216 K HN 0.130 nan 8.250 nan 0.000 0.438 217 L N 1.227 122.358 121.223 -0.154 0.000 2.043 217 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 217 L C 2.018 178.829 176.870 -0.099 0.000 1.075 217 L CA 1.569 56.330 54.840 -0.130 0.000 0.752 217 L CB -0.373 41.586 42.059 -0.166 0.000 0.891 217 L HN -0.035 nan 8.230 nan 0.000 0.432 218 V N -0.562 119.319 119.914 -0.054 0.000 2.283 218 V HA -0.260 3.859 4.120 -0.001 0.000 0.243 218 V C 2.502 178.630 176.094 0.056 0.000 1.039 218 V CA 1.873 64.240 62.300 0.112 0.000 1.016 218 V CB -0.565 31.453 31.823 0.324 0.000 0.650 218 V HN 0.422 nan 8.190 nan 0.000 0.449 219 K N 0.248 120.648 120.400 -0.001 0.000 2.211 219 K HA -0.133 4.186 4.320 -0.001 0.000 0.204 219 K C 2.224 178.785 176.600 -0.065 0.000 1.047 219 K CA 1.302 57.593 56.287 0.007 0.000 0.935 219 K CB -0.358 32.133 32.500 -0.017 0.000 0.728 219 K HN 0.492 nan 8.250 nan 0.000 0.452 220 A N 2.056 124.795 122.820 -0.135 0.000 1.877 220 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 220 A C 1.644 178.956 177.584 -0.454 0.000 1.186 220 A CA 1.351 53.251 52.037 -0.228 0.000 0.620 220 A CB -0.226 18.666 19.000 -0.181 0.000 0.822 220 A HN 0.178 nan 8.150 nan 0.000 0.443 221 K N -0.884 119.261 120.400 -0.425 0.000 2.589 221 K HA -0.004 4.316 4.320 -0.001 0.000 0.192 221 K C -0.673 175.363 176.600 -0.940 0.000 1.029 221 K CA 0.663 56.549 56.287 -0.668 0.000 1.031 221 K CB -0.441 31.733 32.500 -0.544 0.000 0.821 221 K HN 0.767 nan 8.250 nan 0.000 0.502 222 H N -1.272 117.502 119.070 -0.493 0.000 2.882 222 H HA -0.146 4.410 4.556 -0.001 0.000 0.314 222 H C -0.886 174.255 175.328 -0.310 0.000 1.270 222 H CA -0.226 55.609 56.048 -0.355 0.000 1.165 222 H CB -1.686 27.902 29.762 -0.289 0.000 1.436 222 H HN 0.042 nan 8.280 nan 0.000 0.431 223 F N -0.155 119.876 119.950 0.135 0.000 2.579 223 F HA 0.705 5.232 4.527 -0.000 0.000 0.324 223 F C 0.693 176.573 175.800 0.133 0.000 1.058 223 F CA -0.470 57.599 58.000 0.115 0.000 0.944 223 F CB 1.073 40.135 39.000 0.103 0.000 1.245 223 F HN 0.186 nan 8.300 nan 0.000 0.477 224 A N 1.491 124.509 122.820 0.331 0.000 2.296 224 A HA 0.629 4.948 4.320 -0.001 0.000 0.264 224 A C -1.447 176.327 177.584 0.316 0.000 1.097 224 A CA -0.128 52.057 52.037 0.247 0.000 0.811 224 A CB 0.268 19.367 19.000 0.165 0.000 1.072 224 A HN 0.692 nan 8.150 nan 0.000 0.495 225 F N 0.054 120.062 119.950 0.097 0.000 2.581 225 F HA 0.529 5.056 4.527 -0.001 0.000 0.311 225 F C -1.399 174.439 175.800 0.063 0.000 1.113 225 F CA -0.671 57.380 58.000 0.085 0.000 0.935 225 F CB 1.854 40.902 39.000 0.080 0.000 1.232 225 F HN 0.570 nan 8.300 nan 0.000 0.445 226 D N 3.668 123.769 120.400 -0.499 0.000 2.477 226 D HA 0.569 5.208 4.640 -0.001 0.000 0.234 226 D C -1.552 174.418 176.300 -0.550 0.000 1.048 226 D CA -0.089 53.733 54.000 -0.297 0.000 0.959 226 D CB 2.277 42.981 40.800 -0.160 0.000 1.408 226 D HN 0.712 nan 8.370 nan 0.000 0.496 227 c N 1.013 119.490 118.600 -0.204 0.000 3.113 227 c HA 0.649 5.218 4.570 -0.001 0.000 0.376 227 c C -1.781 172.271 174.090 -0.064 0.000 1.077 227 c CA -0.329 55.908 56.329 -0.152 0.000 1.253 227 c CB 0.195 42.722 42.510 0.027 0.000 1.637 227 c HN 0.469 nan 8.230 nan 0.000 0.535 228 V N 2.566 122.426 119.914 -0.089 0.000 2.971 228 V HA 0.741 4.861 4.120 -0.001 0.000 0.309 228 V C -0.976 175.045 176.094 -0.122 0.000 1.130 228 V CA -0.537 61.718 62.300 -0.076 0.000 0.964 228 V CB 1.900 33.680 31.823 -0.071 0.000 1.029 228 V HN 0.870 nan 8.190 nan 0.000 0.427 229 E N 2.225 122.360 120.200 -0.108 0.000 2.151 229 E HA 0.464 4.814 4.350 -0.001 0.000 0.275 229 E C -0.789 175.715 176.600 -0.160 0.000 0.936 229 E CA -0.878 55.407 56.400 -0.192 0.000 0.777 229 E CB 1.000 30.658 29.700 -0.070 0.000 1.108 229 E HN 0.787 nan 8.360 nan 0.000 0.401 230 N N 2.732 121.293 118.700 -0.231 0.000 2.669 230 N HA -0.121 4.619 4.740 -0.001 0.000 0.266 230 N C -2.503 172.904 175.510 -0.170 0.000 1.024 230 N CA 0.365 53.304 53.050 -0.186 0.000 0.766 230 N CB -1.019 37.401 38.487 -0.112 0.000 0.898 230 N HN 0.430 nan 8.380 nan 0.000 0.548 231 P HA -0.004 nan 4.420 nan 0.000 0.268 231 P C 0.859 178.064 177.300 -0.159 0.000 1.205 231 P CA -0.035 62.985 63.100 -0.132 0.000 0.771 231 P CB 0.792 32.428 31.700 -0.106 0.000 0.858 232 R N 2.621 123.037 120.500 -0.141 0.000 2.134 232 R HA -0.236 4.103 4.340 -0.001 0.000 0.248 232 R C 2.198 178.430 176.300 -0.113 0.000 1.143 232 R CA 2.177 58.131 56.100 -0.243 0.000 0.957 232 R CB -1.314 28.899 30.300 -0.145 0.000 0.867 232 R HN 0.571 nan 8.270 nan 0.000 0.441 233 A N 0.769 123.640 122.820 0.086 0.000 1.892 233 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 233 A C 2.445 180.108 177.584 0.132 0.000 1.188 233 A CA 1.960 54.144 52.037 0.243 0.000 0.631 233 A CB -0.644 18.572 19.000 0.361 0.000 0.822 233 A HN 0.161 nan 8.150 nan 0.000 0.447 234 V N -0.327 119.492 119.914 -0.158 0.000 2.379 234 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 234 V C 2.468 178.467 176.094 -0.158 0.000 1.044 234 V CA 1.732 63.853 62.300 -0.298 0.000 1.036 234 V CB -0.810 30.680 31.823 -0.556 0.000 0.664 234 V HN 0.627 nan 8.190 nan 0.000 0.453 235 L N 0.016 121.114 121.223 -0.209 0.000 2.013 235 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 235 L C 2.205 178.991 176.870 -0.140 0.000 1.073 235 L CA 2.241 56.947 54.840 -0.223 0.000 0.753 235 L CB -0.969 40.876 42.059 -0.357 0.000 0.890 235 L HN 0.245 nan 8.230 nan 0.000 0.432 236 F N -0.908 119.034 119.950 -0.012 0.000 2.202 236 F HA -0.206 4.321 4.527 -0.001 0.000 0.301 236 F C 2.267 178.073 175.800 0.009 0.000 1.082 236 F CA 1.220 59.223 58.000 0.005 0.000 1.313 236 F CB -0.985 38.025 39.000 0.018 0.000 1.024 236 F HN 0.132 nan 8.300 nan 0.000 0.495 237 L N -0.367 120.967 121.223 0.185 0.000 2.046 237 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 237 L C 2.240 179.153 176.870 0.073 0.000 1.077 237 L CA 1.580 56.493 54.840 0.123 0.000 0.747 237 L CB -0.903 41.221 42.059 0.109 0.000 0.896 237 L HN 0.090 nan 8.230 nan 0.000 0.432 238 L N -2.221 119.022 121.223 0.033 0.000 2.046 238 L HA -0.270 4.070 4.340 -0.001 0.000 0.208 238 L C 2.605 179.495 176.870 0.033 0.000 1.077 238 L CA 1.122 55.970 54.840 0.014 0.000 0.747 238 L CB -0.940 41.108 42.059 -0.019 0.000 0.896 238 L HN 0.305 nan 8.230 nan 0.000 0.432 239 c N -0.970 117.663 118.600 0.055 0.000 2.413 239 c HA -0.184 4.385 4.570 -0.001 0.000 0.277 239 c C 3.343 177.477 174.090 0.075 0.000 1.265 239 c CA 1.296 57.670 56.329 0.074 0.000 1.752 239 c CB -0.743 41.849 42.510 0.136 0.000 1.998 239 c HN 0.571 nan 8.230 nan 0.000 0.489 240 S N 0.450 116.201 115.700 0.084 0.000 2.365 240 S HA -0.200 4.269 4.470 -0.001 0.000 0.225 240 S C 1.455 176.079 174.600 0.040 0.000 1.039 240 S CA 1.823 60.059 58.200 0.061 0.000 1.033 240 S CB -0.406 62.830 63.200 0.060 0.000 0.887 240 S HN 0.597 nan 8.310 nan 0.000 0.447 241 D N 0.754 121.175 120.400 0.035 0.000 2.355 241 D HA 0.051 4.690 4.640 -0.001 0.000 0.218 241 D C 0.553 176.864 176.300 0.019 0.000 1.004 241 D CA 0.428 54.441 54.000 0.023 0.000 0.880 241 D CB -0.197 40.614 40.800 0.019 0.000 0.911 241 D HN 0.548 nan 8.370 nan 0.000 0.528 242 N N 0.065 118.779 118.700 0.024 0.000 2.824 242 N HA 0.072 4.811 4.740 -0.001 0.000 0.224 242 N C -2.459 173.066 175.510 0.026 0.000 1.418 242 N CA -1.088 51.973 53.050 0.019 0.000 0.743 242 N CB 1.373 39.869 38.487 0.014 0.000 1.395 242 N HN -0.299 nan 8.380 nan 0.000 0.548 243 P HA -0.032 nan 4.420 nan 0.000 0.216 243 P C 0.616 177.933 177.300 0.029 0.000 1.150 243 P CA 1.166 64.287 63.100 0.034 0.000 0.837 243 P CB 0.264 31.981 31.700 0.028 0.000 0.786 244 N N -0.501 118.211 118.700 0.020 0.000 2.396 244 N HA 0.041 4.780 4.740 -0.001 0.000 0.180 244 N C 0.565 176.083 175.510 0.014 0.000 1.028 244 N CA 0.382 53.442 53.050 0.015 0.000 0.893 244 N CB -0.866 37.628 38.487 0.011 0.000 0.967 244 N HN 0.048 nan 8.380 nan 0.000 0.440 245 A N 1.001 123.829 122.820 0.013 0.000 2.616 245 A HA -0.135 4.185 4.320 -0.001 0.000 0.234 245 A C 1.656 179.244 177.584 0.008 0.000 1.024 245 A CA 0.071 52.113 52.037 0.008 0.000 0.758 245 A CB 0.235 19.240 19.000 0.008 0.000 0.939 245 A HN 0.146 nan 8.150 nan 0.000 0.510 246 R N 1.365 121.866 120.500 0.002 0.000 2.105 246 R HA -0.146 4.193 4.340 -0.001 0.000 0.239 246 R C 1.159 177.457 176.300 -0.002 0.000 1.135 246 R CA 2.193 58.293 56.100 0.000 0.000 0.967 246 R CB -0.464 29.834 30.300 -0.005 0.000 0.861 246 R HN 0.895 nan 8.270 nan 0.000 0.442 247 E N -1.451 118.745 120.200 -0.008 0.000 2.516 247 E HA -0.060 4.289 4.350 -0.001 0.000 0.199 247 E C 1.075 177.664 176.600 -0.018 0.000 1.069 247 E CA 0.473 56.862 56.400 -0.019 0.000 0.876 247 E CB -0.099 29.585 29.700 -0.028 0.000 0.843 247 E HN 0.282 nan 8.360 nan 0.000 0.530 248 c N 0.503 119.107 118.600 0.007 0.000 3.336 248 c HA 0.251 4.821 4.570 -0.001 0.000 0.291 248 c C 0.491 174.615 174.090 0.057 0.000 1.363 248 c CA -0.795 55.556 56.329 0.038 0.000 1.737 248 c CB -0.676 41.869 42.510 0.058 0.000 2.274 248 c HN 0.246 nan 8.230 nan 0.000 0.663 249 R N 1.604 122.125 120.500 0.035 0.000 2.504 249 R HA 0.203 4.543 4.340 -0.001 0.000 0.291 249 R C -0.516 175.815 176.300 0.052 0.000 0.974 249 R CA 0.499 56.621 56.100 0.036 0.000 1.077 249 R CB 0.250 30.563 30.300 0.022 0.000 0.926 249 R HN 0.456 nan 8.270 nan 0.000 0.407 250 L N 2.955 124.210 121.223 0.055 0.000 2.349 250 L HA 0.231 4.571 4.340 -0.001 0.000 0.275 250 L C 1.121 178.018 176.870 0.044 0.000 1.115 250 L CA -0.346 54.532 54.840 0.062 0.000 0.820 250 L CB 1.089 43.179 42.059 0.051 0.000 1.135 250 L HN 0.739 nan 8.230 nan 0.000 0.445 251 A N 0.000 122.849 122.820 0.048 0.000 2.254 251 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 251 A CA 0.000 52.058 52.037 0.035 0.000 0.836 251 A CB 0.000 19.023 19.000 0.038 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486