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 3o0d_1_B DATA FIRST_RESID 1 DATA SEQUENCE VYTSTETSHI DQESYNFFEK YARLANIGYc VGPGTKIFKP FNcGLQcAHF DATA SEQUENCE PNVELIEEFH DPRLIFDVSG YLAVDHASKQ IYLVIRGTHS LEDVITDIRI DATA SEQUENCE MQAPLTNFDL AANISSTATC DDCLVHNGFI QSYNNTYNQI GPKLDSVIEQ DATA SEQUENCE YPDYQIAVTG HSLGGAAALL FGINLKVNGH DPLVVTLGQP IVGNAGFANW DATA SEQUENCE VDKLFFGQEN PDVSKVSKDR KLYRITHRGD IVPQVPFWDG YQHCSGEVFI DATA SEQUENCE DWPLIHPPLS NVVMcQGQSN KQcSAGNTLL QQVNVIGNHL QYFVTEGVcG DATA SEQUENCE I 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.191 176.094 0.162 0.000 1.182 1 V CA 0.000 62.378 62.300 0.130 0.000 1.235 1 V CB 0.000 31.885 31.823 0.104 0.000 1.184 2 Y N 6.357 126.677 120.300 0.034 0.000 2.404 2 Y HA 0.710 5.259 4.550 -0.001 0.000 0.344 2 Y C 0.509 176.416 175.900 0.011 0.000 0.995 2 Y CA 0.319 58.430 58.100 0.018 0.000 1.201 2 Y CB 1.079 39.546 38.460 0.011 0.000 1.151 2 Y HN 0.880 nan 8.280 nan 0.000 0.517 3 T N 2.101 116.471 114.554 -0.307 0.000 2.918 3 T HA 0.771 5.120 4.350 -0.001 0.000 0.286 3 T C -0.512 173.912 174.700 -0.460 0.000 1.026 3 T CA -0.793 61.123 62.100 -0.308 0.000 1.031 3 T CB 1.781 70.569 68.868 -0.132 0.000 1.046 3 T HN 0.599 nan 8.240 nan 0.000 0.479 4 S N -0.436 115.057 115.700 -0.345 0.000 2.625 4 S HA 0.635 5.104 4.470 -0.001 0.000 0.271 4 S C 0.226 174.721 174.600 -0.175 0.000 1.161 4 S CA -0.127 57.903 58.200 -0.283 0.000 0.820 4 S CB 1.494 64.496 63.200 -0.330 0.000 1.137 4 S HN 1.232 nan 8.310 nan 0.000 0.470 5 T N -0.635 113.844 114.554 -0.126 0.000 3.182 5 T HA 0.428 4.777 4.350 -0.001 0.000 0.277 5 T C -0.200 174.449 174.700 -0.084 0.000 1.013 5 T CA -0.291 61.748 62.100 -0.101 0.000 0.900 5 T CB -0.235 68.588 68.868 -0.074 0.000 1.098 5 T HN 0.514 nan 8.240 nan 0.000 0.543 6 E N 2.693 122.841 120.200 -0.085 0.000 2.259 6 E HA 0.461 4.810 4.350 -0.001 0.000 0.281 6 E C 0.169 176.733 176.600 -0.060 0.000 1.037 6 E CA -0.290 56.076 56.400 -0.057 0.000 0.854 6 E CB 0.971 30.646 29.700 -0.042 0.000 1.051 6 E HN 0.584 nan 8.360 nan 0.000 0.409 7 T N -0.741 113.783 114.554 -0.050 0.000 2.887 7 T HA 0.719 5.068 4.350 -0.001 0.000 0.292 7 T C -0.263 174.404 174.700 -0.055 0.000 1.087 7 T CA -0.892 61.176 62.100 -0.053 0.000 1.009 7 T CB 1.792 70.621 68.868 -0.066 0.000 1.203 7 T HN 0.199 nan 8.240 nan 0.000 0.518 8 S N -0.070 115.598 115.700 -0.054 0.000 2.564 8 S HA 0.521 4.991 4.470 -0.001 0.000 0.274 8 S C -1.028 173.546 174.600 -0.043 0.000 1.124 8 S CA -0.881 57.304 58.200 -0.025 0.000 0.869 8 S CB 1.128 64.357 63.200 0.049 0.000 1.105 8 S HN 0.735 nan 8.310 nan 0.000 0.472 9 H N 1.417 120.545 119.070 0.097 0.000 2.534 9 H HA 0.590 5.145 4.556 -0.001 0.000 0.364 9 H C 0.204 175.614 175.328 0.136 0.000 1.328 9 H CA -0.043 56.073 56.048 0.113 0.000 1.415 9 H CB 0.699 30.513 29.762 0.087 0.000 1.573 9 H HN 0.632 nan 8.280 nan 0.000 0.601 10 I N -1.285 119.474 120.570 0.316 0.000 3.145 10 I HA 0.371 4.541 4.170 -0.001 0.000 0.313 10 I C -0.616 175.626 176.117 0.207 0.000 1.122 10 I CA -1.229 60.229 61.300 0.263 0.000 0.987 10 I CB 2.390 40.599 38.000 0.349 0.000 1.236 10 I HN 0.406 nan 8.210 nan 0.000 0.453 11 D N 1.445 121.939 120.400 0.156 0.000 2.437 11 D HA 0.189 4.828 4.640 -0.001 0.000 0.259 11 D C 0.577 176.948 176.300 0.118 0.000 1.118 11 D CA -0.460 53.601 54.000 0.102 0.000 1.017 11 D CB 1.091 41.925 40.800 0.056 0.000 1.120 11 D HN 0.710 nan 8.370 nan 0.000 0.541 12 Q N -0.296 119.540 119.800 0.059 0.000 2.124 12 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 12 Q C 1.773 177.824 176.000 0.086 0.000 0.977 12 Q CA 2.054 57.888 55.803 0.050 0.000 0.850 12 Q CB -0.230 28.490 28.738 -0.030 0.000 0.901 12 Q HN 0.717 nan 8.270 nan 0.000 0.429 13 E N -1.069 119.155 120.200 0.039 0.000 2.110 13 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 13 E C 1.649 178.247 176.600 -0.003 0.000 0.988 13 E CA 1.367 57.775 56.400 0.014 0.000 0.804 13 E CB -0.057 29.631 29.700 -0.021 0.000 0.745 13 E HN 0.351 nan 8.360 nan 0.000 0.458 14 S N -0.343 115.348 115.700 -0.015 0.000 2.371 14 S HA -0.142 4.327 4.470 -0.001 0.000 0.224 14 S C 1.544 176.097 174.600 -0.078 0.000 1.029 14 S CA 0.985 59.089 58.200 -0.160 0.000 0.978 14 S CB -0.482 62.676 63.200 -0.071 0.000 0.833 14 S HN 0.457 nan 8.310 nan 0.000 0.466 15 Y N 3.210 123.546 120.300 0.061 0.000 2.128 15 Y HA -0.248 4.301 4.550 -0.001 0.000 0.284 15 Y C 2.060 177.965 175.900 0.008 0.000 1.154 15 Y CA 1.741 59.956 58.100 0.192 0.000 1.149 15 Y CB -0.361 38.209 38.460 0.183 0.000 0.976 15 Y HN 0.192 nan 8.280 nan 0.000 0.505 16 N N 0.059 118.928 118.700 0.282 0.000 2.149 16 N HA -0.223 4.516 4.740 -0.001 0.000 0.188 16 N C 1.649 177.137 175.510 -0.036 0.000 1.019 16 N CA 1.620 54.742 53.050 0.120 0.000 0.857 16 N CB -0.925 37.614 38.487 0.086 0.000 0.997 16 N HN 0.533 nan 8.380 nan 0.000 0.426 17 F N 0.706 120.513 119.950 -0.238 0.000 2.113 17 F HA -0.088 4.438 4.527 -0.001 0.000 0.297 17 F C 1.758 177.408 175.800 -0.251 0.000 1.103 17 F CA 1.148 58.986 58.000 -0.270 0.000 1.248 17 F CB -0.365 38.383 39.000 -0.418 0.000 0.999 17 F HN -0.160 nan 8.300 nan 0.000 0.475 18 F N 1.193 120.996 119.950 -0.246 0.000 2.146 18 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 18 F C 2.625 177.941 175.800 -0.807 0.000 1.096 18 F CA 1.584 59.270 58.000 -0.524 0.000 1.275 18 F CB -1.339 37.416 39.000 -0.408 0.000 1.008 18 F HN 0.150 nan 8.300 nan 0.000 0.480 19 E N 0.838 120.513 120.200 -0.876 0.000 2.110 19 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 19 E C 2.314 178.677 176.600 -0.396 0.000 0.988 19 E CA 1.208 57.105 56.400 -0.838 0.000 0.804 19 E CB -0.117 29.260 29.700 -0.539 0.000 0.745 19 E HN 0.393 nan 8.360 nan 0.000 0.458 20 K N -0.322 119.861 120.400 -0.361 0.000 2.063 20 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 20 K C 1.767 178.084 176.600 -0.471 0.000 1.048 20 K CA 1.686 57.766 56.287 -0.345 0.000 0.928 20 K CB -0.251 31.990 32.500 -0.432 0.000 0.713 20 K HN 0.198 nan 8.250 nan 0.000 0.442 21 Y N 0.318 120.452 120.300 -0.277 0.000 2.314 21 Y HA -0.017 4.533 4.550 -0.001 0.000 0.293 21 Y C 2.401 178.197 175.900 -0.173 0.000 1.129 21 Y CA 0.941 58.881 58.100 -0.267 0.000 1.201 21 Y CB -0.351 37.916 38.460 -0.322 0.000 0.999 21 Y HN 0.211 nan 8.280 nan 0.000 0.541 22 A N 0.531 123.304 122.820 -0.078 0.000 1.933 22 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 22 A C 2.274 179.843 177.584 -0.026 0.000 1.175 22 A CA 1.536 53.563 52.037 -0.018 0.000 0.628 22 A CB -0.470 18.558 19.000 0.046 0.000 0.814 22 A HN 0.385 nan 8.150 nan 0.000 0.444 23 R N -0.564 119.911 120.500 -0.041 0.000 2.073 23 R HA -0.047 4.293 4.340 -0.001 0.000 0.234 23 R C 2.098 178.408 176.300 0.017 0.000 1.134 23 R CA 1.475 57.598 56.100 0.038 0.000 0.952 23 R CB -0.638 29.762 30.300 0.166 0.000 0.850 23 R HN 0.497 nan 8.270 nan 0.000 0.433 24 L N 0.438 121.591 121.223 -0.118 0.000 2.042 24 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 24 L C 2.744 179.597 176.870 -0.029 0.000 1.076 24 L CA 1.406 56.116 54.840 -0.216 0.000 0.749 24 L CB -0.644 41.093 42.059 -0.537 0.000 0.893 24 L HN 0.270 nan 8.230 nan 0.000 0.432 25 A N 0.274 123.073 122.820 -0.035 0.000 1.902 25 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 25 A C 2.169 179.811 177.584 0.095 0.000 1.181 25 A CA 1.952 53.995 52.037 0.010 0.000 0.623 25 A CB -0.776 18.240 19.000 0.026 0.000 0.818 25 A HN 0.550 nan 8.150 nan 0.000 0.443 26 N N 0.765 119.527 118.700 0.104 0.000 2.149 26 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 26 N C 1.526 177.152 175.510 0.193 0.000 1.019 26 N CA 1.800 54.956 53.050 0.176 0.000 0.857 26 N CB -0.392 38.127 38.487 0.052 0.000 0.997 26 N HN 0.536 nan 8.380 nan 0.000 0.426 27 I N 0.551 121.190 120.570 0.114 0.000 2.756 27 I HA -0.110 4.059 4.170 -0.001 0.000 0.262 27 I C 2.343 178.520 176.117 0.100 0.000 1.225 27 I CA 0.828 62.151 61.300 0.038 0.000 1.472 27 I CB -0.514 37.451 38.000 -0.059 0.000 1.094 27 I HN 0.190 nan 8.210 nan 0.000 0.454 28 G N 0.183 109.086 108.800 0.172 0.000 2.448 28 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 28 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 28 G C 1.243 176.012 174.900 -0.218 0.000 1.127 28 G CA 0.473 45.571 45.100 -0.003 0.000 0.766 28 G HN 0.386 nan 8.290 nan 0.000 0.552 29 Y N -0.349 119.947 120.300 -0.006 0.000 2.578 29 Y HA 0.099 4.648 4.550 -0.001 0.000 0.297 29 Y C 2.136 177.994 175.900 -0.071 0.000 1.176 29 Y CA -0.296 57.783 58.100 -0.035 0.000 1.315 29 Y CB -0.117 38.325 38.460 -0.030 0.000 1.031 29 Y HN 0.164 nan 8.280 nan 0.000 0.524 30 c N -0.432 118.166 118.600 -0.004 0.000 2.673 30 c HA 0.284 4.853 4.570 -0.001 0.000 0.274 30 c C 0.827 174.823 174.090 -0.157 0.000 1.276 30 c CA -0.639 55.634 56.329 -0.094 0.000 1.701 30 c CB -1.291 41.124 42.510 -0.158 0.000 1.836 30 c HN -0.023 nan 8.230 nan 0.000 0.596 31 V N 1.584 121.411 119.914 -0.145 0.000 2.439 31 V HA 0.793 4.912 4.120 -0.001 0.000 0.282 31 V C 0.629 176.601 176.094 -0.204 0.000 1.039 31 V CA 0.913 63.103 62.300 -0.182 0.000 0.913 31 V CB 0.759 32.469 31.823 -0.189 0.000 0.983 31 V HN 0.667 nan 8.190 nan 0.000 0.460 32 G N 6.267 114.905 108.800 -0.269 0.000 2.343 32 G HA2 0.064 4.023 3.960 -0.001 0.000 0.465 32 G HA3 0.064 4.023 3.960 -0.001 0.000 0.465 32 G C -3.409 171.276 174.900 -0.358 0.000 1.282 32 G CA -1.033 43.794 45.100 -0.454 0.000 0.996 32 G HN 0.554 nan 8.290 nan 0.000 0.521 33 P HA 0.414 nan 4.420 nan 0.000 0.268 33 P C 1.013 178.232 177.300 -0.135 0.000 1.205 33 P CA 1.900 64.875 63.100 -0.208 0.000 0.771 33 P CB 0.867 32.476 31.700 -0.151 0.000 0.858 34 G N 0.169 108.909 108.800 -0.100 0.000 2.159 34 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.256 34 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.256 34 G C 0.229 175.085 174.900 -0.072 0.000 0.977 34 G CA 0.375 45.436 45.100 -0.066 0.000 0.652 34 G HN 0.917 nan 8.290 nan 0.000 0.531 35 T N -1.863 112.623 114.554 -0.112 0.000 2.718 35 T HA 0.644 4.994 4.350 -0.001 0.000 0.306 35 T C -1.947 172.631 174.700 -0.203 0.000 1.485 35 T CA 0.310 62.338 62.100 -0.120 0.000 0.997 35 T CB 1.917 70.734 68.868 -0.085 0.000 1.504 35 T HN 0.774 nan 8.240 nan 0.000 0.497 36 K N 1.434 121.679 120.400 -0.258 0.000 2.523 36 K HA 0.686 5.005 4.320 -0.001 0.000 0.257 36 K C -1.693 174.646 176.600 -0.435 0.000 0.932 36 K CA -0.605 55.415 56.287 -0.445 0.000 0.812 36 K CB 1.275 33.314 32.500 -0.769 0.000 1.326 36 K HN 0.602 nan 8.250 nan 0.000 0.433 37 I N 5.163 125.480 120.570 -0.421 0.000 2.307 37 I HA 0.336 4.506 4.170 -0.001 0.000 0.289 37 I C -0.422 175.496 176.117 -0.330 0.000 1.021 37 I CA -0.737 60.346 61.300 -0.361 0.000 1.224 37 I CB 0.491 38.269 38.000 -0.369 0.000 1.376 37 I HN 0.440 nan 8.210 nan 0.000 0.470 38 F N 5.701 125.582 119.950 -0.116 0.000 2.429 38 F HA 0.233 4.759 4.527 -0.001 0.000 0.348 38 F C 1.056 176.840 175.800 -0.027 0.000 1.109 38 F CA -0.455 57.510 58.000 -0.059 0.000 1.232 38 F CB 0.533 39.503 39.000 -0.050 0.000 1.157 38 F HN 0.292 nan 8.300 nan 0.000 0.564 39 K N 3.700 124.217 120.400 0.195 0.000 2.382 39 K HA 0.105 4.425 4.320 -0.001 0.000 0.275 39 K C -1.632 175.058 176.600 0.151 0.000 1.009 39 K CA -1.073 55.307 56.287 0.156 0.000 0.970 39 K CB 0.534 33.107 32.500 0.122 0.000 0.934 39 K HN 0.306 nan 8.250 nan 0.000 0.479 40 P HA 0.025 nan 4.420 nan 0.000 0.217 40 P C -0.126 177.345 177.300 0.285 0.000 1.154 40 P CA 0.713 63.920 63.100 0.179 0.000 0.841 40 P CB 0.303 32.104 31.700 0.169 0.000 0.790 41 F N 0.363 120.344 119.950 0.051 0.000 3.159 41 F HA 0.351 4.878 4.527 -0.001 0.000 0.394 41 F C -1.363 174.464 175.800 0.044 0.000 1.214 41 F CA -0.958 57.053 58.000 0.019 0.000 1.241 41 F CB 0.073 39.093 39.000 0.034 0.000 2.238 41 F HN -0.290 nan 8.300 nan 0.000 0.658 42 N N 2.807 121.458 118.700 -0.082 0.000 2.399 42 N HA 0.527 5.267 4.740 -0.001 0.000 0.284 42 N C -0.521 174.952 175.510 -0.061 0.000 1.025 42 N CA -0.174 52.852 53.050 -0.040 0.000 0.885 42 N CB 1.786 40.312 38.487 0.065 0.000 1.339 42 N HN 0.491 nan 8.380 nan 0.000 0.487 43 c N 0.149 118.677 118.600 -0.119 0.000 3.809 43 c HA 0.679 5.248 4.570 -0.001 0.000 0.342 43 c C 0.732 174.787 174.090 -0.058 0.000 2.837 43 c CA -0.001 56.266 56.329 -0.104 0.000 1.561 43 c CB -0.918 41.432 42.510 -0.266 0.000 3.062 43 c HN 0.943 nan 8.230 nan 0.000 0.382 44 G N 1.699 110.486 108.800 -0.021 0.000 2.568 44 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.222 44 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.222 44 G C 0.168 175.076 174.900 0.013 0.000 1.321 44 G CA 0.157 45.255 45.100 -0.003 0.000 0.893 44 G HN 1.298 nan 8.290 nan 0.000 0.569 45 L N 0.229 121.473 121.223 0.036 0.000 2.043 45 L HA -0.047 4.292 4.340 -0.001 0.000 0.212 45 L C 2.915 179.889 176.870 0.172 0.000 1.075 45 L CA 3.313 58.201 54.840 0.081 0.000 0.752 45 L CB -0.660 41.452 42.059 0.088 0.000 0.891 45 L HN 0.646 nan 8.230 nan 0.000 0.432 46 Q N -1.327 118.561 119.800 0.147 0.000 2.096 46 Q HA -0.113 4.227 4.340 -0.001 0.000 0.197 46 Q C 2.455 178.660 176.000 0.341 0.000 0.964 46 Q CA 1.793 57.735 55.803 0.231 0.000 0.838 46 Q CB -1.019 27.798 28.738 0.131 0.000 0.906 46 Q HN 0.575 nan 8.270 nan 0.000 0.444 47 c N 1.007 119.686 118.600 0.133 0.000 2.419 47 c HA -0.029 4.540 4.570 -0.001 0.000 0.281 47 c C 2.707 176.967 174.090 0.284 0.000 1.336 47 c CA 0.513 56.910 56.329 0.114 0.000 1.770 47 c CB -1.201 41.067 42.510 -0.404 0.000 1.929 47 c HN 0.542 nan 8.230 nan 0.000 0.509 48 A N -0.332 122.575 122.820 0.145 0.000 2.125 48 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 48 A C 1.435 178.991 177.584 -0.047 0.000 1.156 48 A CA 1.369 53.432 52.037 0.042 0.000 0.671 48 A CB -0.821 18.145 19.000 -0.058 0.000 0.794 48 A HN 0.781 nan 8.150 nan 0.000 0.459 49 H N -2.535 116.517 119.070 -0.030 0.000 2.543 49 H HA 0.221 4.777 4.556 -0.001 0.000 0.269 49 H C -0.724 174.195 175.328 -0.682 0.000 1.005 49 H CA 0.441 56.282 56.048 -0.346 0.000 1.146 49 H CB -0.131 29.327 29.762 -0.507 0.000 1.353 49 H HN 0.459 nan 8.280 nan 0.000 0.595 50 F N 1.894 121.960 119.950 0.193 0.000 2.523 50 F HA 0.271 4.797 4.527 -0.001 0.000 0.322 50 F C -2.244 173.644 175.800 0.146 0.000 1.361 50 F CA -2.869 55.243 58.000 0.187 0.000 1.151 50 F CB 0.641 39.818 39.000 0.295 0.000 1.391 50 F HN -0.039 nan 8.300 nan 0.000 0.566 51 P HA 0.042 nan 4.420 nan 0.000 0.271 51 P C 0.323 177.702 177.300 0.132 0.000 1.218 51 P CA 0.222 63.394 63.100 0.120 0.000 0.780 51 P CB 0.902 32.632 31.700 0.049 0.000 0.901 52 N N -0.273 118.502 118.700 0.126 0.000 2.782 52 N HA -0.116 4.624 4.740 -0.001 0.000 0.251 52 N C -0.984 174.608 175.510 0.137 0.000 1.101 52 N CA 0.556 53.688 53.050 0.135 0.000 0.764 52 N CB -1.361 37.197 38.487 0.119 0.000 1.122 52 N HN 0.168 nan 8.380 nan 0.000 0.561 53 V N 1.188 121.164 119.914 0.103 0.000 2.472 53 V HA 0.381 4.500 4.120 -0.001 0.000 0.290 53 V C 0.432 176.509 176.094 -0.029 0.000 1.037 53 V CA -0.564 61.695 62.300 -0.067 0.000 0.908 53 V CB 1.776 33.431 31.823 -0.279 0.000 0.985 53 V HN 0.249 nan 8.190 nan 0.000 0.454 54 E N 4.391 124.552 120.200 -0.064 0.000 2.199 54 E HA 0.601 4.950 4.350 -0.001 0.000 0.269 54 E C -0.935 175.654 176.600 -0.018 0.000 0.899 54 E CA -1.012 55.406 56.400 0.030 0.000 0.772 54 E CB 2.293 32.067 29.700 0.123 0.000 1.155 54 E HN 0.457 nan 8.360 nan 0.000 0.408 55 L N 4.397 125.682 121.223 0.104 0.000 2.410 55 L HA 0.072 4.412 4.340 -0.001 0.000 0.273 55 L C 0.129 177.065 176.870 0.110 0.000 1.144 55 L CA 0.028 54.949 54.840 0.134 0.000 0.863 55 L CB 0.403 42.573 42.059 0.185 0.000 1.140 55 L HN 0.781 nan 8.230 nan 0.000 0.463 56 I N 2.658 123.296 120.570 0.114 0.000 2.556 56 I HA 0.234 4.404 4.170 -0.001 0.000 0.251 56 I C 0.627 176.810 176.117 0.110 0.000 1.105 56 I CA 0.709 62.071 61.300 0.103 0.000 1.436 56 I CB -0.709 37.346 38.000 0.091 0.000 1.139 56 I HN 0.770 nan 8.210 nan 0.000 0.438 57 E N 0.136 120.421 120.200 0.142 0.000 2.378 57 E HA 0.292 4.642 4.350 -0.001 0.000 0.283 57 E C -1.231 175.487 176.600 0.196 0.000 0.979 57 E CA -0.401 56.086 56.400 0.144 0.000 0.795 57 E CB 1.929 31.713 29.700 0.140 0.000 1.221 57 E HN 0.093 nan 8.360 nan 0.000 0.428 58 E N 2.124 122.411 120.200 0.145 0.000 2.232 58 E HA 0.571 4.920 4.350 -0.001 0.000 0.264 58 E C -0.955 175.755 176.600 0.183 0.000 0.973 58 E CA -0.807 55.648 56.400 0.092 0.000 0.849 58 E CB 1.400 31.091 29.700 -0.015 0.000 1.198 58 E HN 0.335 nan 8.360 nan 0.000 0.407 59 F N -1.209 118.778 119.950 0.062 0.000 2.613 59 F HA 0.574 5.100 4.527 -0.001 0.000 0.310 59 F C -0.741 175.128 175.800 0.114 0.000 1.085 59 F CA -0.975 57.061 58.000 0.060 0.000 0.945 59 F CB 1.739 40.751 39.000 0.021 0.000 1.298 59 F HN 0.386 nan 8.300 nan 0.000 0.455 60 H N 1.504 120.657 119.070 0.138 0.000 3.128 60 H HA 0.285 4.840 4.556 -0.001 0.000 0.336 60 H C -2.411 172.960 175.328 0.072 0.000 1.026 60 H CA -0.461 55.605 56.048 0.031 0.000 1.376 60 H CB 2.033 31.770 29.762 -0.041 0.000 1.882 60 H HN 0.866 nan 8.280 nan 0.000 0.479 61 D N 6.967 127.162 120.400 -0.342 0.000 2.542 61 D HA 0.220 4.859 4.640 -0.001 0.000 0.252 61 D C -2.259 173.822 176.300 -0.366 0.000 1.222 61 D CA -1.927 51.884 54.000 -0.315 0.000 0.895 61 D CB 2.807 43.574 40.800 -0.054 0.000 1.207 61 D HN 0.346 nan 8.370 nan 0.000 0.558 62 P HA 0.209 nan 4.420 nan 0.000 0.267 62 P C 0.943 178.290 177.300 0.080 0.000 1.289 62 P CA -0.077 62.873 63.100 -0.251 0.000 0.866 62 P CB 0.756 32.344 31.700 -0.186 0.000 1.309 63 R N -0.357 120.171 120.500 0.046 0.000 2.115 63 R HA 0.100 4.440 4.340 -0.001 0.000 0.230 63 R C 0.928 177.308 176.300 0.134 0.000 1.111 63 R CA 0.918 57.072 56.100 0.089 0.000 0.976 63 R CB -0.250 30.080 30.300 0.051 0.000 0.870 63 R HN 0.248 nan 8.270 nan 0.000 0.445 64 L N -0.945 120.383 121.223 0.175 0.000 2.333 64 L HA 0.249 4.588 4.340 -0.001 0.000 0.263 64 L C 0.690 177.657 176.870 0.163 0.000 1.014 64 L CA -0.713 54.212 54.840 0.142 0.000 0.820 64 L CB 1.545 43.696 42.059 0.154 0.000 1.352 64 L HN -0.153 nan 8.230 nan 0.000 0.421 65 I N 0.430 120.996 120.570 -0.007 0.000 2.454 65 I HA -0.170 3.999 4.170 -0.001 0.000 0.254 65 I C 1.387 177.401 176.117 -0.171 0.000 1.156 65 I CA 1.869 63.053 61.300 -0.193 0.000 1.433 65 I CB -0.056 37.719 38.000 -0.375 0.000 1.082 65 I HN 0.452 nan 8.210 nan 0.000 0.432 66 F N 0.348 120.401 119.950 0.172 0.000 2.692 66 F HA 0.202 4.729 4.527 -0.001 0.000 0.303 66 F C 0.795 176.713 175.800 0.196 0.000 1.114 66 F CA -0.482 57.637 58.000 0.199 0.000 1.361 66 F CB -0.578 38.538 39.000 0.193 0.000 1.063 66 F HN -0.052 nan 8.300 nan 0.000 0.550 67 D N 0.132 120.704 120.400 0.288 0.000 2.354 67 D HA 0.363 5.002 4.640 -0.001 0.000 0.247 67 D C 0.066 176.464 176.300 0.164 0.000 1.138 67 D CA 0.167 54.291 54.000 0.208 0.000 0.958 67 D CB 1.800 42.681 40.800 0.134 0.000 1.144 67 D HN -0.045 nan 8.370 nan 0.000 0.458 68 V N -2.058 117.952 119.914 0.159 0.000 3.046 68 V HA 0.882 5.002 4.120 -0.001 0.000 0.316 68 V C -0.211 175.984 176.094 0.168 0.000 1.104 68 V CA -0.586 61.817 62.300 0.172 0.000 1.006 68 V CB 2.017 33.996 31.823 0.260 0.000 1.058 68 V HN 0.452 nan 8.190 nan 0.000 0.440 69 S N 0.038 115.766 115.700 0.046 0.000 2.667 69 S HA 1.052 5.521 4.470 -0.001 0.000 0.292 69 S C 0.053 174.269 174.600 -0.641 0.000 1.126 69 S CA -0.038 58.048 58.200 -0.189 0.000 0.881 69 S CB 1.701 64.842 63.200 -0.099 0.000 1.132 69 S HN 1.876 nan 8.310 nan 0.000 0.492 70 G N 0.042 108.051 108.800 -1.320 0.000 2.336 70 G HA2 0.499 4.458 3.960 -0.001 0.000 0.286 70 G HA3 0.499 4.458 3.960 -0.001 0.000 0.286 70 G C -2.338 171.956 174.900 -1.011 0.000 1.269 70 G CA -0.429 43.993 45.100 -1.130 0.000 0.873 70 G HN 1.121 nan 8.290 nan 0.000 0.494 71 Y N -1.945 118.078 120.300 -0.461 0.000 2.638 71 Y HA 0.837 5.386 4.550 -0.001 0.000 0.335 71 Y C -1.511 174.462 175.900 0.122 0.000 1.155 71 Y CA -1.628 56.412 58.100 -0.100 0.000 1.046 71 Y CB 1.823 40.245 38.460 -0.063 0.000 1.303 71 Y HN 0.922 nan 8.280 nan 0.000 0.460 72 L N 2.727 124.135 121.223 0.309 0.000 2.333 72 L HA 0.994 5.334 4.340 -0.001 0.000 0.280 72 L C -0.939 176.069 176.870 0.231 0.000 1.004 72 L CA -0.572 54.373 54.840 0.175 0.000 0.820 72 L CB 1.092 43.225 42.059 0.125 0.000 1.247 72 L HN 1.064 nan 8.230 nan 0.000 0.416 73 A N 4.118 127.036 122.820 0.162 0.000 2.527 73 A HA 0.898 5.217 4.320 -0.001 0.000 0.293 73 A C -1.651 175.835 177.584 -0.163 0.000 1.117 73 A CA -0.620 51.441 52.037 0.040 0.000 0.723 73 A CB 1.950 20.967 19.000 0.029 0.000 1.313 73 A HN 0.475 nan 8.150 nan 0.000 0.411 74 V N 1.500 121.242 119.914 -0.287 0.000 2.487 74 V HA 0.413 4.532 4.120 -0.001 0.000 0.298 74 V C -1.105 174.620 176.094 -0.615 0.000 1.028 74 V CA -0.517 61.479 62.300 -0.506 0.000 0.860 74 V CB 1.804 33.249 31.823 -0.631 0.000 0.991 74 V HN 0.881 nan 8.190 nan 0.000 0.427 75 D N 2.671 122.650 120.400 -0.701 0.000 2.454 75 D HA 0.259 4.898 4.640 -0.001 0.000 0.225 75 D C 0.860 176.862 176.300 -0.497 0.000 1.081 75 D CA -0.281 53.413 54.000 -0.509 0.000 0.864 75 D CB 0.749 41.255 40.800 -0.491 0.000 1.040 75 D HN 0.597 nan 8.370 nan 0.000 0.517 76 H N 2.244 121.233 119.070 -0.135 0.000 2.547 76 H HA 0.034 4.589 4.556 -0.001 0.000 0.272 76 H C 1.453 176.712 175.328 -0.116 0.000 0.989 76 H CA 0.837 56.832 56.048 -0.089 0.000 1.214 76 H CB 0.467 30.243 29.762 0.023 0.000 1.389 76 H HN 0.493 nan 8.280 nan 0.000 0.577 77 A N 0.933 123.749 122.820 -0.006 0.000 1.898 77 A HA -0.098 4.222 4.320 -0.001 0.000 0.214 77 A C 2.489 180.031 177.584 -0.069 0.000 1.183 77 A CA 1.372 53.403 52.037 -0.010 0.000 0.622 77 A CB -0.269 18.748 19.000 0.028 0.000 0.824 77 A HN 0.420 nan 8.150 nan 0.000 0.444 78 S N -1.359 114.276 115.700 -0.108 0.000 2.548 78 S HA 0.111 4.580 4.470 -0.001 0.000 0.215 78 S C 0.225 174.661 174.600 -0.272 0.000 0.976 78 S CA 0.403 58.537 58.200 -0.109 0.000 0.908 78 S CB -0.007 63.196 63.200 0.005 0.000 0.781 78 S HN 0.364 nan 8.310 nan 0.000 0.519 79 K N 1.031 121.109 120.400 -0.538 0.000 3.393 79 K HA -0.163 4.156 4.320 -0.001 0.000 0.272 79 K C -0.726 175.316 176.600 -0.930 0.000 1.004 79 K CA 0.853 56.420 56.287 -1.200 0.000 0.764 79 K CB -2.584 29.439 32.500 -0.795 0.000 1.373 79 K HN 0.753 nan 8.250 nan 0.000 0.458 80 Q N -0.452 118.927 119.800 -0.702 0.000 2.456 80 Q HA 0.670 5.009 4.340 -0.001 0.000 0.283 80 Q C -0.247 175.515 176.000 -0.397 0.000 1.084 80 Q CA -1.014 54.571 55.803 -0.363 0.000 0.801 80 Q CB 2.078 30.638 28.738 -0.297 0.000 1.434 80 Q HN 0.272 nan 8.270 nan 0.000 0.419 81 I N 1.756 122.193 120.570 -0.222 0.000 2.378 81 I HA 0.330 4.500 4.170 -0.001 0.000 0.291 81 I C -1.266 174.748 176.117 -0.171 0.000 0.992 81 I CA -0.751 60.410 61.300 -0.231 0.000 1.154 81 I CB 0.720 38.692 38.000 -0.046 0.000 1.315 81 I HN 0.437 nan 8.210 nan 0.000 0.448 82 Y N 6.275 126.533 120.300 -0.070 0.000 2.341 82 Y HA 0.552 5.101 4.550 -0.001 0.000 0.337 82 Y C -0.351 175.455 175.900 -0.156 0.000 1.014 82 Y CA -1.237 56.806 58.100 -0.095 0.000 1.111 82 Y CB 1.511 39.891 38.460 -0.134 0.000 1.194 82 Y HN 0.320 nan 8.280 nan 0.000 0.462 83 L N 4.409 125.623 121.223 -0.015 0.000 2.349 83 L HA 0.796 5.135 4.340 -0.001 0.000 0.278 83 L C -1.467 175.253 176.870 -0.249 0.000 0.996 83 L CA -0.657 54.081 54.840 -0.169 0.000 0.825 83 L CB 1.325 43.229 42.059 -0.258 0.000 1.243 83 L HN 0.373 nan 8.230 nan 0.000 0.412 84 V N 6.568 126.216 119.914 -0.443 0.000 2.540 84 V HA 0.589 4.708 4.120 -0.001 0.000 0.302 84 V C -0.111 175.791 176.094 -0.321 0.000 1.035 84 V CA -0.396 61.610 62.300 -0.490 0.000 0.873 84 V CB 1.770 33.023 31.823 -0.951 0.000 0.992 84 V HN 0.668 nan 8.190 nan 0.000 0.428 85 I N 5.004 125.470 120.570 -0.172 0.000 2.689 85 I HA 0.784 4.953 4.170 -0.001 0.000 0.299 85 I C -0.311 175.727 176.117 -0.131 0.000 1.059 85 I CA -0.820 60.439 61.300 -0.069 0.000 1.055 85 I CB 2.423 40.462 38.000 0.064 0.000 1.243 85 I HN 0.768 nan 8.210 nan 0.000 0.425 86 R N 2.509 122.914 120.500 -0.160 0.000 2.739 86 R HA 0.746 5.086 4.340 -0.001 0.000 0.271 86 R C -0.612 175.647 176.300 -0.068 0.000 1.010 86 R CA -0.923 55.051 56.100 -0.210 0.000 0.897 86 R CB 1.329 31.238 30.300 -0.652 0.000 1.236 86 R HN 0.656 nan 8.270 nan 0.000 0.466 87 G N 0.271 109.082 108.800 0.017 0.000 2.491 87 G HA2 0.204 4.164 3.960 -0.001 0.000 0.242 87 G HA3 0.204 4.164 3.960 -0.001 0.000 0.242 87 G C 0.249 175.172 174.900 0.038 0.000 1.266 87 G CA -0.373 44.777 45.100 0.084 0.000 0.844 87 G HN 0.644 nan 8.290 nan 0.000 0.571 88 T N 1.232 115.784 114.554 -0.002 0.000 2.777 88 T HA -0.042 4.308 4.350 -0.001 0.000 0.266 88 T C 0.988 175.590 174.700 -0.162 0.000 1.040 88 T CA 0.904 62.935 62.100 -0.116 0.000 1.141 88 T CB -0.188 68.513 68.868 -0.279 0.000 0.868 88 T HN 0.524 nan 8.240 nan 0.000 0.444 89 H N 1.587 120.703 119.070 0.078 0.000 2.505 89 H HA 0.374 4.929 4.556 -0.001 0.000 0.355 89 H C 0.716 176.096 175.328 0.087 0.000 1.179 89 H CA -0.492 55.595 56.048 0.065 0.000 1.343 89 H CB 0.627 30.398 29.762 0.016 0.000 1.501 89 H HN 0.279 nan 8.280 nan 0.000 0.569 90 S N 1.260 117.094 115.700 0.223 0.000 2.558 90 S HA -0.017 4.452 4.470 -0.001 0.000 0.288 90 S C 1.701 176.392 174.600 0.152 0.000 1.318 90 S CA -0.585 57.713 58.200 0.163 0.000 1.056 90 S CB 0.276 63.548 63.200 0.120 0.000 0.853 90 S HN 0.549 nan 8.310 nan 0.000 0.505 91 L N 1.643 122.964 121.223 0.163 0.000 2.043 91 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 91 L C 2.977 179.914 176.870 0.112 0.000 1.075 91 L CA 2.201 57.144 54.840 0.172 0.000 0.752 91 L CB -0.646 41.544 42.059 0.218 0.000 0.891 91 L HN 0.907 nan 8.230 nan 0.000 0.432 92 E N 0.158 120.411 120.200 0.089 0.000 2.077 92 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 92 E C 1.682 178.302 176.600 0.033 0.000 0.989 92 E CA 1.530 57.962 56.400 0.054 0.000 0.800 92 E CB 0.084 29.812 29.700 0.048 0.000 0.746 92 E HN 0.453 nan 8.360 nan 0.000 0.452 93 D N 0.133 120.554 120.400 0.035 0.000 2.116 93 D HA -0.163 4.477 4.640 -0.001 0.000 0.193 93 D C 2.056 178.337 176.300 -0.033 0.000 0.998 93 D CA 1.183 55.181 54.000 -0.002 0.000 0.836 93 D CB -0.316 40.480 40.800 -0.006 0.000 0.951 93 D HN 0.117 nan 8.370 nan 0.000 0.449 94 V N 0.852 120.757 119.914 -0.015 0.000 2.379 94 V HA -0.149 3.970 4.120 -0.001 0.000 0.245 94 V C 2.478 178.560 176.094 -0.020 0.000 1.044 94 V CA 0.919 63.178 62.300 -0.068 0.000 1.036 94 V CB -0.301 31.522 31.823 0.000 0.000 0.664 94 V HN 0.161 nan 8.190 nan 0.000 0.453 95 I N -0.066 120.508 120.570 0.006 0.000 2.226 95 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 95 I C 2.547 178.663 176.117 -0.003 0.000 1.100 95 I CA 1.691 62.984 61.300 -0.012 0.000 1.374 95 I CB -0.712 37.250 38.000 -0.064 0.000 1.057 95 I HN 0.279 nan 8.210 nan 0.000 0.413 96 T N -0.053 114.502 114.554 0.002 0.000 2.684 96 T HA -0.253 4.096 4.350 -0.001 0.000 0.267 96 T C 1.762 176.485 174.700 0.039 0.000 1.036 96 T CA 1.835 63.944 62.100 0.016 0.000 1.148 96 T CB -0.348 68.528 68.868 0.012 0.000 0.863 96 T HN 0.420 nan 8.240 nan 0.000 0.436 97 D N 0.826 121.239 120.400 0.022 0.000 2.123 97 D HA -0.083 4.557 4.640 -0.001 0.000 0.196 97 D C 2.120 178.523 176.300 0.171 0.000 0.992 97 D CA 0.942 54.978 54.000 0.060 0.000 0.833 97 D CB -0.201 40.573 40.800 -0.044 0.000 0.954 97 D HN 0.379 nan 8.370 nan 0.000 0.455 98 I N 0.313 120.981 120.570 0.164 0.000 2.264 98 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 98 I C 2.546 178.743 176.117 0.133 0.000 1.111 98 I CA 0.953 62.374 61.300 0.203 0.000 1.382 98 I CB -0.135 37.946 38.000 0.135 0.000 1.060 98 I HN -0.091 nan 8.210 nan 0.000 0.418 99 R N -0.175 120.360 120.500 0.058 0.000 2.240 99 R HA 0.121 4.461 4.340 -0.001 0.000 0.203 99 R C 2.062 178.466 176.300 0.172 0.000 1.011 99 R CA 0.710 56.798 56.100 -0.019 0.000 1.007 99 R CB 0.244 30.525 30.300 -0.031 0.000 0.911 99 R HN 0.399 nan 8.270 nan 0.000 0.468 100 I N -0.636 120.096 120.570 0.270 0.000 4.032 100 I HA 0.127 4.297 4.170 -0.001 0.000 0.313 100 I C -0.249 176.064 176.117 0.327 0.000 1.272 100 I CA -0.027 61.450 61.300 0.294 0.000 1.307 100 I CB 0.750 38.845 38.000 0.157 0.000 1.155 100 I HN -0.000 nan 8.210 nan 0.000 0.431 101 M N 1.592 121.390 119.600 0.331 0.000 2.114 101 M HA 0.316 4.795 4.480 -0.001 0.000 0.332 101 M C -0.516 175.876 176.300 0.153 0.000 1.014 101 M CA -0.162 55.242 55.300 0.174 0.000 0.956 101 M CB 1.094 33.769 32.600 0.125 0.000 1.551 101 M HN -0.016 nan 8.290 nan 0.000 0.427 102 Q N 2.643 122.254 119.800 -0.316 0.000 2.337 102 Q HA 0.566 4.906 4.340 -0.001 0.000 0.270 102 Q C -0.829 174.994 176.000 -0.294 0.000 1.002 102 Q CA -0.052 55.375 55.803 -0.628 0.000 0.888 102 Q CB 0.818 28.956 28.738 -0.999 0.000 1.222 102 Q HN 0.855 nan 8.270 nan 0.000 0.400 103 A N 4.979 127.631 122.820 -0.279 0.000 2.320 103 A HA 0.694 5.013 4.320 -0.001 0.000 0.334 103 A C -2.451 174.965 177.584 -0.281 0.000 1.147 103 A CA -1.691 50.135 52.037 -0.351 0.000 0.820 103 A CB 0.760 19.302 19.000 -0.764 0.000 1.218 103 A HN 0.502 nan 8.150 nan 0.000 0.482 104 P HA 0.329 nan 4.420 nan 0.000 0.271 104 P C -0.697 176.504 177.300 -0.165 0.000 1.218 104 P CA -0.071 62.930 63.100 -0.165 0.000 0.780 104 P CB 0.427 32.048 31.700 -0.131 0.000 0.901 105 L N 1.998 123.151 121.223 -0.117 0.000 2.417 105 L HA 0.358 4.698 4.340 -0.001 0.000 0.268 105 L C 0.585 177.400 176.870 -0.092 0.000 1.158 105 L CA 0.423 55.197 54.840 -0.110 0.000 0.819 105 L CB 0.488 42.470 42.059 -0.128 0.000 1.112 105 L HN 0.393 nan 8.230 nan 0.000 0.458 106 T N 0.813 115.323 114.554 -0.073 0.000 2.906 106 T HA 0.226 4.575 4.350 -0.001 0.000 0.295 106 T C -0.452 174.238 174.700 -0.016 0.000 1.061 106 T CA -0.779 61.295 62.100 -0.045 0.000 1.000 106 T CB 1.610 70.458 68.868 -0.033 0.000 1.103 106 T HN 0.451 nan 8.240 nan 0.000 0.486 107 N N 1.063 119.756 118.700 -0.012 0.000 2.497 107 N HA 0.041 4.780 4.740 -0.001 0.000 0.268 107 N C 0.388 175.938 175.510 0.068 0.000 1.171 107 N CA -0.162 52.891 53.050 0.005 0.000 0.948 107 N CB 0.421 38.888 38.487 -0.034 0.000 1.069 107 N HN 0.555 nan 8.380 nan 0.000 0.460 108 F N 3.229 123.124 119.950 -0.091 0.000 2.408 108 F HA -0.129 4.397 4.527 -0.001 0.000 0.300 108 F C 1.694 177.444 175.800 -0.084 0.000 1.090 108 F CA 0.961 58.916 58.000 -0.075 0.000 1.427 108 F CB -0.228 38.754 39.000 -0.029 0.000 1.070 108 F HN 0.626 nan 8.300 nan 0.000 0.549 109 D N -0.231 120.083 120.400 -0.143 0.000 2.378 109 D HA -0.191 4.448 4.640 -0.001 0.000 0.222 109 D C 1.767 177.947 176.300 -0.200 0.000 0.980 109 D CA 0.920 54.779 54.000 -0.235 0.000 0.907 109 D CB -0.994 39.705 40.800 -0.168 0.000 0.899 109 D HN 0.417 nan 8.370 nan 0.000 0.527 110 L N -0.332 120.810 121.223 -0.135 0.000 2.552 110 L HA 0.246 4.585 4.340 -0.001 0.000 0.227 110 L C 1.296 178.102 176.870 -0.108 0.000 1.146 110 L CA -0.082 54.699 54.840 -0.098 0.000 0.858 110 L CB -0.292 41.740 42.059 -0.046 0.000 0.969 110 L HN 0.069 nan 8.230 nan 0.000 0.451 111 A N 0.309 123.011 122.820 -0.197 0.000 2.304 111 A HA 0.643 4.963 4.320 -0.001 0.000 0.271 111 A C 0.487 177.952 177.584 -0.198 0.000 1.091 111 A CA -0.203 51.752 52.037 -0.136 0.000 0.812 111 A CB 0.398 19.274 19.000 -0.207 0.000 1.056 111 A HN 0.179 nan 8.150 nan 0.000 0.489 112 A N 0.962 123.703 122.820 -0.132 0.000 2.565 112 A HA 0.360 4.680 4.320 -0.001 0.000 0.237 112 A C 0.993 178.259 177.584 -0.529 0.000 1.053 112 A CA 0.844 52.638 52.037 -0.406 0.000 0.755 112 A CB -0.629 17.949 19.000 -0.703 0.000 0.980 112 A HN 1.603 nan 8.150 nan 0.000 0.506 113 N N -1.118 117.294 118.700 -0.480 0.000 2.900 113 N HA -0.140 4.600 4.740 -0.001 0.000 0.240 113 N C -0.449 174.917 175.510 -0.241 0.000 0.953 113 N CA 1.495 54.341 53.050 -0.340 0.000 0.950 113 N CB -1.011 37.240 38.487 -0.393 0.000 1.102 113 N HN 0.562 nan 8.380 nan 0.000 0.593 114 I N 1.108 121.498 120.570 -0.300 0.000 2.328 114 I HA 0.229 4.399 4.170 -0.001 0.000 0.287 114 I C 0.621 176.611 176.117 -0.212 0.000 1.012 114 I CA -0.413 60.706 61.300 -0.302 0.000 1.195 114 I CB 0.901 38.554 38.000 -0.579 0.000 1.350 114 I HN -0.047 nan 8.210 nan 0.000 0.464 115 S N 3.671 119.290 115.700 -0.136 0.000 2.559 115 S HA -0.016 4.453 4.470 -0.001 0.000 0.282 115 S C 1.578 176.111 174.600 -0.112 0.000 1.336 115 S CA -0.108 58.031 58.200 -0.103 0.000 1.037 115 S CB 0.646 63.807 63.200 -0.065 0.000 0.853 115 S HN 0.775 nan 8.310 nan 0.000 0.523 116 S N 1.678 117.322 115.700 -0.094 0.000 2.419 116 S HA -0.130 4.340 4.470 -0.001 0.000 0.235 116 S C 1.627 176.176 174.600 -0.085 0.000 1.019 116 S CA 1.503 59.648 58.200 -0.091 0.000 0.982 116 S CB -0.610 62.547 63.200 -0.072 0.000 0.789 116 S HN 0.718 nan 8.310 nan 0.000 0.490 117 T N 1.850 116.365 114.554 -0.064 0.000 3.023 117 T HA 0.289 4.638 4.350 -0.001 0.000 0.266 117 T C 2.031 176.712 174.700 -0.031 0.000 1.093 117 T CA 0.854 62.928 62.100 -0.044 0.000 1.129 117 T CB -0.365 68.486 68.868 -0.028 0.000 0.899 117 T HN 0.586 nan 8.240 nan 0.000 0.491 118 A N 1.346 124.146 122.820 -0.034 0.000 1.970 118 A HA 0.120 4.439 4.320 -0.001 0.000 0.216 118 A C 1.476 179.084 177.584 0.040 0.000 1.170 118 A CA 0.666 52.726 52.037 0.039 0.000 0.645 118 A CB -0.308 18.716 19.000 0.041 0.000 0.816 118 A HN 0.506 nan 8.150 nan 0.000 0.447 119 T N -1.235 113.195 114.554 -0.207 0.000 2.952 119 T HA 0.444 4.793 4.350 -0.001 0.000 0.286 119 T C 0.416 174.791 174.700 -0.541 0.000 1.024 119 T CA -0.301 61.401 62.100 -0.663 0.000 1.029 119 T CB 0.865 69.277 68.868 -0.760 0.000 1.094 119 T HN 0.705 nan 8.240 nan 0.000 0.515 120 C N 1.026 119.825 119.300 -0.835 0.000 2.727 120 C HA 0.202 4.661 4.460 -0.001 0.000 0.401 120 C C 1.434 176.269 174.990 -0.259 0.000 1.294 120 C CA -0.340 58.440 59.018 -0.397 0.000 2.134 120 C CB -0.587 26.966 27.740 -0.312 0.000 2.724 120 C HN 0.837 nan 8.230 nan 0.000 0.677 121 D N 0.330 120.645 120.400 -0.141 0.000 2.178 121 D HA -0.062 4.578 4.640 -0.001 0.000 0.202 121 D C 0.897 177.147 176.300 -0.083 0.000 0.974 121 D CA 1.779 55.719 54.000 -0.100 0.000 0.841 121 D CB -0.332 40.429 40.800 -0.064 0.000 0.953 121 D HN 0.854 nan 8.370 nan 0.000 0.478 122 D N -0.122 120.235 120.400 -0.071 0.000 2.587 122 D HA -0.017 4.622 4.640 -0.001 0.000 0.233 122 D C -0.608 175.680 176.300 -0.019 0.000 1.213 122 D CA -0.324 53.654 54.000 -0.037 0.000 0.827 122 D CB -0.474 40.318 40.800 -0.013 0.000 1.006 122 D HN -0.078 nan 8.370 nan 0.000 0.490 123 C N 2.205 121.470 119.300 -0.059 0.000 2.262 123 C HA 0.398 4.858 4.460 -0.001 0.000 0.413 123 C C -0.105 174.925 174.990 0.067 0.000 1.019 123 C CA -0.709 58.316 59.018 0.011 0.000 1.320 123 C CB -2.201 25.413 27.740 -0.210 0.000 1.657 123 C HN 0.269 nan 8.230 nan 0.000 0.510 124 L N 5.320 126.573 121.223 0.049 0.000 2.295 124 L HA 0.716 5.055 4.340 -0.001 0.000 0.285 124 L C -0.182 176.600 176.870 -0.147 0.000 1.035 124 L CA -0.444 54.373 54.840 -0.039 0.000 0.806 124 L CB 1.479 43.496 42.059 -0.071 0.000 1.214 124 L HN 0.167 nan 8.230 nan 0.000 0.426 125 V N 1.237 121.048 119.914 -0.172 0.000 2.823 125 V HA 0.262 4.382 4.120 -0.001 0.000 0.312 125 V C 0.028 176.085 176.094 -0.061 0.000 1.072 125 V CA -0.828 61.320 62.300 -0.253 0.000 0.937 125 V CB 1.960 33.545 31.823 -0.396 0.000 1.013 125 V HN 0.683 nan 8.190 nan 0.000 0.430 126 H N 3.843 122.885 119.070 -0.047 0.000 3.167 126 H HA -0.060 4.495 4.556 -0.001 0.000 0.306 126 H C 1.142 176.328 175.328 -0.236 0.000 0.965 126 H CA 1.210 57.203 56.048 -0.091 0.000 1.408 126 H CB 0.614 30.218 29.762 -0.263 0.000 1.406 126 H HN 0.825 nan 8.280 nan 0.000 0.576 127 N N 3.054 121.508 118.700 -0.410 0.000 2.309 127 N HA -0.105 4.635 4.740 -0.001 0.000 0.182 127 N C 1.800 177.114 175.510 -0.327 0.000 1.018 127 N CA 0.837 53.720 53.050 -0.279 0.000 0.876 127 N CB -0.008 38.314 38.487 -0.275 0.000 0.972 127 N HN 0.783 nan 8.380 nan 0.000 0.434 128 G N 0.211 108.618 108.800 -0.655 0.000 2.404 128 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.215 128 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.215 128 G C 1.080 175.636 174.900 -0.575 0.000 1.174 128 G CA 0.277 44.639 45.100 -1.231 0.000 0.780 128 G HN 0.224 nan 8.290 nan 0.000 0.537 129 F N 0.999 120.870 119.950 -0.132 0.000 2.234 129 F HA 0.163 4.690 4.527 -0.001 0.000 0.299 129 F C 2.571 178.420 175.800 0.081 0.000 1.087 129 F CA -0.381 57.612 58.000 -0.012 0.000 1.340 129 F CB -0.694 38.282 39.000 -0.040 0.000 1.031 129 F HN 0.084 nan 8.300 nan 0.000 0.500 130 I N -0.234 120.466 120.570 0.217 0.000 2.286 130 I HA -0.310 3.860 4.170 -0.001 0.000 0.248 130 I C 2.540 178.834 176.117 0.295 0.000 1.115 130 I CA 1.354 62.825 61.300 0.286 0.000 1.392 130 I CB -0.396 37.730 38.000 0.210 0.000 1.065 130 I HN 0.140 nan 8.210 nan 0.000 0.418 131 Q N 1.266 121.173 119.800 0.178 0.000 2.119 131 Q HA -0.190 4.150 4.340 -0.001 0.000 0.201 131 Q C 2.293 178.443 176.000 0.250 0.000 0.972 131 Q CA 2.443 58.355 55.803 0.182 0.000 0.847 131 Q CB -0.300 28.533 28.738 0.159 0.000 0.903 131 Q HN 0.549 nan 8.270 nan 0.000 0.433 132 S N -0.907 114.986 115.700 0.323 0.000 2.383 132 S HA -0.186 4.284 4.470 -0.001 0.000 0.227 132 S C 1.984 176.775 174.600 0.318 0.000 1.026 132 S CA 0.908 59.311 58.200 0.339 0.000 0.981 132 S CB -0.898 62.542 63.200 0.400 0.000 0.818 132 S HN 0.600 nan 8.310 nan 0.000 0.472 133 Y N 2.931 123.397 120.300 0.278 0.000 2.114 133 Y HA -0.063 4.486 4.550 -0.001 0.000 0.284 133 Y C 2.168 178.247 175.900 0.299 0.000 1.143 133 Y CA 1.873 60.168 58.100 0.325 0.000 1.135 133 Y CB -1.063 37.606 38.460 0.349 0.000 0.980 133 Y HN 0.249 nan 8.280 nan 0.000 0.499 134 N N 0.750 119.412 118.700 -0.063 0.000 2.104 134 N HA -0.248 4.491 4.740 -0.001 0.000 0.190 134 N C 1.778 177.239 175.510 -0.082 0.000 1.024 134 N CA 1.610 54.555 53.050 -0.176 0.000 0.853 134 N CB -0.614 37.894 38.487 0.034 0.000 1.008 134 N HN 0.577 nan 8.380 nan 0.000 0.424 135 N N -0.869 117.846 118.700 0.025 0.000 2.309 135 N HA -0.087 4.653 4.740 -0.001 0.000 0.182 135 N C 0.821 176.327 175.510 -0.007 0.000 1.018 135 N CA 1.189 54.266 53.050 0.045 0.000 0.876 135 N CB 0.110 38.666 38.487 0.114 0.000 0.972 135 N HN 0.244 nan 8.380 nan 0.000 0.434 136 T N -0.356 114.196 114.554 -0.002 0.000 2.732 136 T HA -0.133 4.216 4.350 -0.001 0.000 0.261 136 T C 1.583 176.216 174.700 -0.111 0.000 1.040 136 T CA 0.880 62.911 62.100 -0.116 0.000 1.145 136 T CB -0.573 68.357 68.868 0.103 0.000 0.866 136 T HN 0.339 nan 8.240 nan 0.000 0.427 137 Y N 2.533 122.760 120.300 -0.121 0.000 2.165 137 Y HA -0.165 4.385 4.550 -0.001 0.000 0.286 137 Y C 2.143 177.975 175.900 -0.113 0.000 1.155 137 Y CA 1.263 59.320 58.100 -0.072 0.000 1.164 137 Y CB -0.261 37.944 38.460 -0.425 0.000 0.978 137 Y HN 0.106 nan 8.280 nan 0.000 0.513 138 N N 0.062 118.784 118.700 0.036 0.000 2.459 138 N HA -0.107 4.633 4.740 -0.001 0.000 0.181 138 N C 1.305 176.757 175.510 -0.098 0.000 1.046 138 N CA 1.230 54.283 53.050 0.006 0.000 0.904 138 N CB -0.123 38.392 38.487 0.048 0.000 0.964 138 N HN 0.628 nan 8.380 nan 0.000 0.444 139 Q N -0.893 118.797 119.800 -0.182 0.000 2.376 139 Q HA 0.182 4.522 4.340 -0.001 0.000 0.206 139 Q C 0.807 176.624 176.000 -0.304 0.000 0.921 139 Q CA 0.511 56.188 55.803 -0.209 0.000 0.911 139 Q CB 0.799 29.419 28.738 -0.196 0.000 1.032 139 Q HN 0.158 nan 8.270 nan 0.000 0.510 140 I N -1.402 118.909 120.570 -0.432 0.000 4.670 140 I HA 0.188 4.357 4.170 -0.001 0.000 0.339 140 I C 1.488 177.424 176.117 -0.300 0.000 1.310 140 I CA 0.217 61.282 61.300 -0.391 0.000 1.288 140 I CB 0.655 38.244 38.000 -0.685 0.000 1.427 140 I HN 0.057 nan 8.210 nan 0.000 0.494 141 G N 2.132 110.680 108.800 -0.421 0.000 2.446 141 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.217 141 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.217 141 G C -0.697 174.023 174.900 -0.301 0.000 1.168 141 G CA 1.200 45.993 45.100 -0.510 0.000 0.771 141 G HN 0.274 nan 8.290 nan 0.000 0.551 142 P HA 0.032 nan 4.420 nan 0.000 0.217 142 P C 1.676 178.933 177.300 -0.072 0.000 1.151 142 P CA 1.248 64.271 63.100 -0.129 0.000 0.828 142 P CB 0.088 31.728 31.700 -0.100 0.000 0.788 143 K N 0.092 120.445 120.400 -0.078 0.000 2.057 143 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 143 K C 1.870 178.456 176.600 -0.023 0.000 1.049 143 K CA 1.135 57.400 56.287 -0.036 0.000 0.931 143 K CB -1.376 31.110 32.500 -0.024 0.000 0.714 143 K HN -0.065 nan 8.250 nan 0.000 0.440 144 L N 1.210 122.407 121.223 -0.044 0.000 1.989 144 L HA -0.206 4.133 4.340 -0.001 0.000 0.211 144 L C 1.514 178.386 176.870 0.002 0.000 1.071 144 L CA 2.131 56.960 54.840 -0.018 0.000 0.749 144 L CB -0.902 41.148 42.059 -0.015 0.000 0.890 144 L HN 0.253 nan 8.230 nan 0.000 0.431 145 D N -0.603 119.799 120.400 0.003 0.000 2.158 145 D HA -0.204 4.435 4.640 -0.001 0.000 0.197 145 D C 2.388 178.704 176.300 0.027 0.000 0.995 145 D CA 1.732 55.750 54.000 0.030 0.000 0.846 145 D CB -0.148 40.677 40.800 0.043 0.000 0.941 145 D HN 0.645 nan 8.370 nan 0.000 0.456 146 S N -0.155 115.552 115.700 0.012 0.000 2.383 146 S HA -0.103 4.366 4.470 -0.001 0.000 0.227 146 S C 2.233 176.838 174.600 0.009 0.000 1.026 146 S CA 0.957 59.161 58.200 0.006 0.000 0.981 146 S CB -0.554 62.647 63.200 0.002 0.000 0.818 146 S HN 0.100 nan 8.310 nan 0.000 0.472 147 V N 1.776 121.710 119.914 0.034 0.000 2.453 147 V HA 0.006 4.125 4.120 -0.001 0.000 0.247 147 V C 2.416 178.565 176.094 0.092 0.000 1.048 147 V CA 1.430 63.780 62.300 0.084 0.000 1.049 147 V CB -0.694 31.186 31.823 0.095 0.000 0.672 147 V HN 0.474 nan 8.190 nan 0.000 0.457 148 I N 0.189 120.793 120.570 0.057 0.000 2.315 148 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 148 I C 2.587 178.729 176.117 0.043 0.000 1.117 148 I CA 1.785 63.124 61.300 0.064 0.000 1.404 148 I CB -0.225 37.804 38.000 0.050 0.000 1.071 148 I HN 0.410 nan 8.210 nan 0.000 0.419 149 E N 0.875 121.086 120.200 0.018 0.000 2.110 149 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 149 E C 2.125 178.665 176.600 -0.100 0.000 0.988 149 E CA 1.212 57.601 56.400 -0.017 0.000 0.804 149 E CB 0.052 29.745 29.700 -0.012 0.000 0.745 149 E HN 0.541 nan 8.360 nan 0.000 0.458 150 Q N -0.981 118.717 119.800 -0.171 0.000 2.167 150 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 150 Q C 0.043 175.634 176.000 -0.682 0.000 0.970 150 Q CA 0.897 56.443 55.803 -0.428 0.000 0.855 150 Q CB 0.172 28.549 28.738 -0.603 0.000 0.911 150 Q HN 0.353 nan 8.270 nan 0.000 0.438 151 Y N -0.065 120.118 120.300 -0.196 0.000 2.562 151 Y HA 0.224 4.774 4.550 -0.001 0.000 0.363 151 Y C -1.785 174.008 175.900 -0.180 0.000 0.991 151 Y CA -2.291 55.588 58.100 -0.368 0.000 1.121 151 Y CB 0.966 38.968 38.460 -0.764 0.000 1.159 151 Y HN 0.068 nan 8.280 nan 0.000 0.651 152 P HA -0.064 nan 4.420 nan 0.000 0.230 152 P C 0.234 177.607 177.300 0.122 0.000 1.158 152 P CA 1.215 64.355 63.100 0.067 0.000 0.769 152 P CB 0.628 32.348 31.700 0.034 0.000 0.807 153 D N -2.001 118.498 120.400 0.165 0.000 2.349 153 D HA 0.050 4.689 4.640 -0.001 0.000 0.214 153 D C 0.291 176.793 176.300 0.337 0.000 1.063 153 D CA 0.121 54.251 54.000 0.217 0.000 0.847 153 D CB -0.271 40.649 40.800 0.199 0.000 0.933 153 D HN 0.108 nan 8.370 nan 0.000 0.513 154 Y N 1.657 122.010 120.300 0.088 0.000 2.309 154 Y HA 0.214 4.764 4.550 -0.001 0.000 0.327 154 Y C 1.012 176.933 175.900 0.035 0.000 1.172 154 Y CA -1.152 56.966 58.100 0.030 0.000 1.280 154 Y CB 0.396 38.837 38.460 -0.032 0.000 1.234 154 Y HN -0.160 nan 8.280 nan 0.000 0.512 155 Q N 2.761 122.648 119.800 0.144 0.000 2.314 155 Q HA 0.385 4.724 4.340 -0.001 0.000 0.258 155 Q C -1.107 174.959 176.000 0.109 0.000 0.954 155 Q CA -0.386 55.490 55.803 0.121 0.000 0.890 155 Q CB 0.519 29.319 28.738 0.103 0.000 1.210 155 Q HN 0.649 nan 8.270 nan 0.000 0.410 156 I N 2.984 123.625 120.570 0.117 0.000 2.365 156 I HA 0.414 4.583 4.170 -0.001 0.000 0.291 156 I C -0.311 175.887 176.117 0.135 0.000 1.004 156 I CA -0.321 61.040 61.300 0.102 0.000 1.311 156 I CB 1.508 39.557 38.000 0.081 0.000 1.401 156 I HN 0.638 nan 8.210 nan 0.000 0.491 157 A N 6.438 129.356 122.820 0.162 0.000 2.343 157 A HA 0.799 5.119 4.320 -0.001 0.000 0.308 157 A C -0.966 176.698 177.584 0.133 0.000 1.092 157 A CA -0.503 51.640 52.037 0.177 0.000 0.751 157 A CB 1.400 20.602 19.000 0.337 0.000 1.203 157 A HN 0.422 nan 8.150 nan 0.000 0.452 158 V N 1.569 121.517 119.914 0.057 0.000 2.540 158 V HA 0.818 4.938 4.120 -0.001 0.000 0.302 158 V C 0.169 176.250 176.094 -0.021 0.000 1.035 158 V CA -0.286 62.025 62.300 0.019 0.000 0.873 158 V CB 1.640 33.509 31.823 0.076 0.000 0.992 158 V HN 1.016 nan 8.190 nan 0.000 0.428 159 T N 2.551 117.079 114.554 -0.045 0.000 2.883 159 T HA 0.879 5.229 4.350 -0.001 0.000 0.301 159 T C -0.448 174.218 174.700 -0.058 0.000 1.158 159 T CA 0.180 62.254 62.100 -0.043 0.000 1.007 159 T CB 1.952 70.830 68.868 0.018 0.000 1.186 159 T HN 1.279 nan 8.240 nan 0.000 0.499 160 G N 1.593 110.371 108.800 -0.037 0.000 2.547 160 G HA2 0.456 4.416 3.960 -0.001 0.000 0.291 160 G HA3 0.456 4.416 3.960 -0.001 0.000 0.291 160 G C -2.027 172.873 174.900 -0.000 0.000 1.471 160 G CA -0.641 44.441 45.100 -0.031 0.000 0.798 160 G HN 0.931 nan 8.290 nan 0.000 0.504 161 H N 0.514 119.539 119.070 -0.075 0.000 2.492 161 H HA 0.673 5.228 4.556 -0.001 0.000 0.345 161 H C 0.729 176.043 175.328 -0.024 0.000 1.136 161 H CA 0.593 56.580 56.048 -0.101 0.000 1.202 161 H CB 1.933 31.682 29.762 -0.021 0.000 1.524 161 H HN 1.060 nan 8.280 nan 0.000 0.506 162 S N 2.189 117.532 115.700 -0.595 0.000 4.069 162 S HA -0.324 4.145 4.470 -0.001 0.000 0.626 162 S C 1.385 175.916 174.600 -0.115 0.000 2.000 162 S CA 1.108 59.129 58.200 -0.298 0.000 4.174 162 S CB -1.276 61.782 63.200 -0.237 0.000 0.210 162 S HN 0.655 nan 8.310 nan 0.000 0.602 163 L N 2.813 124.033 121.223 -0.005 0.000 2.127 163 L HA 0.152 4.491 4.340 -0.001 0.000 0.211 163 L C 2.415 179.298 176.870 0.021 0.000 1.089 163 L CA 2.978 57.840 54.840 0.037 0.000 0.757 163 L CB -1.296 40.873 42.059 0.183 0.000 0.899 163 L HN 0.723 nan 8.230 nan 0.000 0.434 164 G N -1.170 107.636 108.800 0.010 0.000 2.422 164 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 164 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 164 G C 1.525 176.416 174.900 -0.013 0.000 1.146 164 G CA 0.571 45.675 45.100 0.005 0.000 0.769 164 G HN 0.577 nan 8.290 nan 0.000 0.547 165 G N 1.020 109.782 108.800 -0.064 0.000 2.418 165 G HA2 0.056 4.015 3.960 -0.001 0.000 0.217 165 G HA3 0.056 4.015 3.960 -0.001 0.000 0.217 165 G C 2.024 176.873 174.900 -0.085 0.000 1.158 165 G CA 1.500 46.553 45.100 -0.079 0.000 0.771 165 G HN 0.624 nan 8.290 nan 0.000 0.545 166 A N 1.106 123.827 122.820 -0.165 0.000 1.898 166 A HA 0.353 4.672 4.320 -0.001 0.000 0.216 166 A C 2.808 180.367 177.584 -0.041 0.000 1.181 166 A CA 2.091 53.974 52.037 -0.256 0.000 0.620 166 A CB -0.758 17.827 19.000 -0.692 0.000 0.819 166 A HN 0.737 nan 8.150 nan 0.000 0.442 167 A N -0.026 122.832 122.820 0.063 0.000 1.902 167 A HA 0.163 4.483 4.320 -0.001 0.000 0.217 167 A C 2.498 180.248 177.584 0.278 0.000 1.181 167 A CA 2.047 54.224 52.037 0.234 0.000 0.623 167 A CB -1.020 18.136 19.000 0.259 0.000 0.818 167 A HN 1.042 nan 8.150 nan 0.000 0.443 168 A N -0.354 122.560 122.820 0.157 0.000 1.908 168 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 168 A C 2.146 179.826 177.584 0.160 0.000 1.181 168 A CA 1.855 53.981 52.037 0.148 0.000 0.627 168 A CB -0.663 18.362 19.000 0.042 0.000 0.818 168 A HN 0.744 nan 8.150 nan 0.000 0.445 169 L N -0.256 121.013 121.223 0.077 0.000 1.994 169 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 169 L C 2.275 179.210 176.870 0.108 0.000 1.071 169 L CA 1.807 56.668 54.840 0.035 0.000 0.745 169 L CB -0.586 41.481 42.059 0.013 0.000 0.892 169 L HN 0.398 nan 8.230 nan 0.000 0.431 170 L N -1.872 119.413 121.223 0.103 0.000 2.141 170 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 170 L C 2.420 179.358 176.870 0.113 0.000 1.094 170 L CA 1.180 56.010 54.840 -0.017 0.000 0.763 170 L CB -0.541 41.437 42.059 -0.136 0.000 0.908 170 L HN 0.258 nan 8.230 nan 0.000 0.437 171 F N 0.654 120.759 119.950 0.258 0.000 2.146 171 F HA -0.114 4.412 4.527 -0.001 0.000 0.298 171 F C 2.350 178.319 175.800 0.282 0.000 1.096 171 F CA 1.404 59.647 58.000 0.406 0.000 1.275 171 F CB -0.406 38.830 39.000 0.393 0.000 1.008 171 F HN 0.008 nan 8.300 nan 0.000 0.480 172 G N 0.768 109.845 108.800 0.461 0.000 2.491 172 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.218 172 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.218 172 G C 1.738 176.878 174.900 0.399 0.000 1.180 172 G CA 1.482 46.815 45.100 0.389 0.000 0.774 172 G HN 0.433 nan 8.290 nan 0.000 0.562 173 I N 1.337 122.121 120.570 0.358 0.000 2.208 173 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 173 I C 2.637 178.912 176.117 0.262 0.000 1.097 173 I CA 1.573 63.083 61.300 0.350 0.000 1.363 173 I CB -0.362 37.858 38.000 0.368 0.000 1.051 173 I HN 0.307 nan 8.210 nan 0.000 0.413 174 N N 1.602 120.415 118.700 0.188 0.000 2.069 174 N HA -0.212 4.528 4.740 -0.001 0.000 0.191 174 N C 1.827 177.398 175.510 0.102 0.000 1.031 174 N CA 1.730 54.810 53.050 0.051 0.000 0.852 174 N CB -0.432 37.971 38.487 -0.141 0.000 1.018 174 N HN 0.280 nan 8.380 nan 0.000 0.423 175 L N -0.549 120.769 121.223 0.158 0.000 2.042 175 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 175 L C 2.551 179.558 176.870 0.229 0.000 1.076 175 L CA 1.356 56.347 54.840 0.253 0.000 0.749 175 L CB -0.518 41.700 42.059 0.265 0.000 0.893 175 L HN 0.270 nan 8.230 nan 0.000 0.432 176 K N 0.637 121.105 120.400 0.114 0.000 2.001 176 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 176 K C 1.897 178.462 176.600 -0.059 0.000 1.048 176 K CA 2.007 58.261 56.287 -0.055 0.000 0.932 176 K CB -0.550 31.755 32.500 -0.325 0.000 0.715 176 K HN 0.233 nan 8.250 nan 0.000 0.437 177 V N -0.977 118.935 119.914 -0.004 0.000 2.759 177 V HA -0.087 4.032 4.120 -0.001 0.000 0.256 177 V C 0.629 176.734 176.094 0.019 0.000 1.080 177 V CA 1.958 64.274 62.300 0.026 0.000 1.101 177 V CB -0.926 30.981 31.823 0.139 0.000 0.698 177 V HN 0.290 nan 8.190 nan 0.000 0.477 178 N N 0.940 119.666 118.700 0.043 0.000 2.322 178 N HA 0.459 5.198 4.740 -0.001 0.000 0.216 178 N C 1.174 176.626 175.510 -0.096 0.000 1.144 178 N CA 0.587 53.652 53.050 0.025 0.000 0.830 178 N CB 0.574 39.124 38.487 0.104 0.000 1.034 178 N HN 0.730 nan 8.380 nan 0.000 0.484 179 G N 0.006 108.735 108.800 -0.119 0.000 2.175 179 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.244 179 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.244 179 G C -0.083 174.654 174.900 -0.272 0.000 0.982 179 G CA -0.267 44.700 45.100 -0.221 0.000 0.641 179 G HN 0.419 nan 8.290 nan 0.000 0.527 180 H N -0.346 118.733 119.070 0.015 0.000 2.585 180 H HA 0.626 5.182 4.556 -0.001 0.000 0.338 180 H C -0.819 174.515 175.328 0.010 0.000 1.295 180 H CA -0.218 55.851 56.048 0.035 0.000 1.356 180 H CB 1.772 31.581 29.762 0.078 0.000 1.736 180 H HN 0.110 nan 8.280 nan 0.000 0.629 181 D N 1.469 121.981 120.400 0.187 0.000 2.613 181 D HA 0.208 4.848 4.640 -0.001 0.000 0.312 181 D C -2.478 173.902 176.300 0.133 0.000 1.202 181 D CA -1.573 52.486 54.000 0.097 0.000 0.825 181 D CB 0.375 41.218 40.800 0.070 0.000 1.113 181 D HN 0.249 nan 8.370 nan 0.000 0.502 182 P HA 0.241 nan 4.420 nan 0.000 0.281 182 P C -0.434 176.992 177.300 0.211 0.000 1.249 182 P CA -0.815 62.400 63.100 0.191 0.000 0.810 182 P CB 1.548 33.386 31.700 0.229 0.000 1.008 183 L N 3.304 124.630 121.223 0.171 0.000 2.305 183 L HA 0.340 4.680 4.340 -0.001 0.000 0.281 183 L C -0.808 176.107 176.870 0.076 0.000 1.085 183 L CA -0.298 54.632 54.840 0.149 0.000 0.813 183 L CB 0.934 43.070 42.059 0.127 0.000 1.157 183 L HN 0.087 nan 8.230 nan 0.000 0.436 184 V N 5.979 125.919 119.914 0.042 0.000 2.444 184 V HA 0.532 4.652 4.120 -0.001 0.000 0.294 184 V C -0.650 175.419 176.094 -0.041 0.000 1.022 184 V CA -0.622 61.655 62.300 -0.039 0.000 0.850 184 V CB 1.778 33.511 31.823 -0.148 0.000 0.992 184 V HN 0.522 nan 8.190 nan 0.000 0.426 185 V N 4.300 124.156 119.914 -0.097 0.000 2.482 185 V HA 0.570 4.689 4.120 -0.001 0.000 0.295 185 V C 0.199 176.267 176.094 -0.044 0.000 1.026 185 V CA -0.364 61.902 62.300 -0.056 0.000 0.856 185 V CB 2.247 33.896 31.823 -0.289 0.000 1.001 185 V HN 1.005 nan 8.190 nan 0.000 0.424 186 T N 3.512 118.055 114.554 -0.018 0.000 2.925 186 T HA 0.880 5.229 4.350 -0.001 0.000 0.285 186 T C -0.895 173.763 174.700 -0.069 0.000 1.021 186 T CA -0.700 61.371 62.100 -0.047 0.000 1.042 186 T CB 1.709 70.543 68.868 -0.057 0.000 1.037 186 T HN 0.244 nan 8.240 nan 0.000 0.481 187 L N 1.853 122.992 121.223 -0.140 0.000 2.381 187 L HA 0.682 5.022 4.340 -0.001 0.000 0.274 187 L C 1.016 177.606 176.870 -0.467 0.000 0.988 187 L CA -0.261 54.370 54.840 -0.347 0.000 0.824 187 L CB 1.772 43.605 42.059 -0.375 0.000 1.263 187 L HN 1.151 nan 8.230 nan 0.000 0.410 188 G N 1.243 109.765 108.800 -0.463 0.000 2.273 188 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.280 188 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.280 188 G C 0.052 174.946 174.900 -0.010 0.000 1.047 188 G CA 0.178 45.218 45.100 -0.100 0.000 0.869 188 G HN 0.640 nan 8.290 nan 0.000 0.502 189 Q N 0.553 120.332 119.800 -0.036 0.000 2.256 189 Q HA 0.447 4.787 4.340 -0.001 0.000 0.254 189 Q C -1.998 174.001 176.000 -0.001 0.000 0.916 189 Q CA -1.975 53.789 55.803 -0.064 0.000 0.932 189 Q CB 1.959 30.662 28.738 -0.058 0.000 1.207 189 Q HN 0.326 nan 8.270 nan 0.000 0.426 190 P HA 0.129 nan 4.420 nan 0.000 0.274 190 P C -0.298 176.919 177.300 -0.138 0.000 1.256 190 P CA -0.191 62.816 63.100 -0.154 0.000 0.795 190 P CB 0.849 32.399 31.700 -0.250 0.000 1.038 191 I N 0.571 120.991 120.570 -0.250 0.000 2.533 191 I HA -0.025 4.144 4.170 -0.001 0.000 0.284 191 I C 1.782 177.944 176.117 0.074 0.000 1.109 191 I CA -0.080 61.043 61.300 -0.295 0.000 1.412 191 I CB 0.513 38.281 38.000 -0.388 0.000 1.396 191 I HN 0.087 nan 8.210 nan 0.000 0.543 192 V N 5.409 125.391 119.914 0.113 0.000 2.685 192 V HA 0.224 4.344 4.120 -0.001 0.000 0.244 192 V C 1.047 177.212 176.094 0.118 0.000 1.054 192 V CA 1.275 63.662 62.300 0.146 0.000 1.076 192 V CB 0.094 31.862 31.823 -0.092 0.000 0.725 192 V HN 0.976 nan 8.190 nan 0.000 0.467 193 G N 0.029 108.834 108.800 0.008 0.000 2.911 193 G HA2 0.396 4.355 3.960 -0.001 0.000 0.299 193 G HA3 0.396 4.355 3.960 -0.001 0.000 0.299 193 G C -1.018 173.840 174.900 -0.070 0.000 1.283 193 G CA -0.226 44.763 45.100 -0.185 0.000 0.805 193 G HN 0.297 nan 8.290 nan 0.000 0.548 194 N N -0.949 117.718 118.700 -0.054 0.000 2.566 194 N HA 0.516 5.256 4.740 -0.001 0.000 0.299 194 N C 1.473 177.055 175.510 0.120 0.000 1.277 194 N CA 0.256 53.276 53.050 -0.051 0.000 0.965 194 N CB 0.730 39.156 38.487 -0.102 0.000 1.142 194 N HN 0.640 nan 8.380 nan 0.000 0.596 195 A N -0.514 122.358 122.820 0.087 0.000 1.902 195 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 195 A C 2.061 179.727 177.584 0.136 0.000 1.181 195 A CA 2.067 54.173 52.037 0.115 0.000 0.623 195 A CB -1.687 17.364 19.000 0.084 0.000 0.818 195 A HN 0.804 nan 8.150 nan 0.000 0.443 196 G N -0.925 107.947 108.800 0.119 0.000 2.459 196 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.217 196 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.217 196 G C 1.484 176.505 174.900 0.203 0.000 1.183 196 G CA 1.268 46.444 45.100 0.126 0.000 0.776 196 G HN 0.523 nan 8.290 nan 0.000 0.552 197 F N 2.492 122.503 119.950 0.101 0.000 2.069 197 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 197 F C 2.818 178.780 175.800 0.269 0.000 1.113 197 F CA 1.737 59.848 58.000 0.185 0.000 1.214 197 F CB -0.461 38.591 39.000 0.086 0.000 0.978 197 F HN 0.238 nan 8.300 nan 0.000 0.474 198 A N 0.365 123.301 122.820 0.193 0.000 1.877 198 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 198 A C 1.985 179.596 177.584 0.045 0.000 1.186 198 A CA 2.166 54.262 52.037 0.098 0.000 0.620 198 A CB -1.300 17.828 19.000 0.214 0.000 0.822 198 A HN 0.638 nan 8.150 nan 0.000 0.443 199 N N -2.050 116.711 118.700 0.102 0.000 2.244 199 N HA -0.171 4.568 4.740 -0.001 0.000 0.183 199 N C 1.445 177.010 175.510 0.092 0.000 1.016 199 N CA 1.354 54.459 53.050 0.092 0.000 0.866 199 N CB -0.224 38.322 38.487 0.098 0.000 0.980 199 N HN 0.793 nan 8.380 nan 0.000 0.430 200 W N 1.185 122.429 121.300 -0.093 0.000 2.418 200 W HA -0.009 4.651 4.660 -0.001 0.000 0.292 200 W C 1.564 177.996 176.519 -0.144 0.000 1.213 200 W CA 0.516 57.798 57.345 -0.104 0.000 1.283 200 W CB -0.326 29.077 29.460 -0.094 0.000 1.119 200 W HN -0.249 nan 8.180 nan 0.000 0.542 201 V N 1.269 120.968 119.914 -0.358 0.000 2.343 201 V HA -0.314 3.806 4.120 -0.001 0.000 0.247 201 V C 2.023 177.976 176.094 -0.235 0.000 1.051 201 V CA 2.458 64.468 62.300 -0.482 0.000 1.036 201 V CB -0.885 30.651 31.823 -0.478 0.000 0.654 201 V HN 0.046 nan 8.190 nan 0.000 0.451 202 D N -0.193 120.171 120.400 -0.061 0.000 2.144 202 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 202 D C 2.299 178.633 176.300 0.057 0.000 0.978 202 D CA 1.112 55.218 54.000 0.177 0.000 0.833 202 D CB -0.156 40.754 40.800 0.183 0.000 0.961 202 D HN 0.404 nan 8.370 nan 0.000 0.470 203 K N -0.083 120.265 120.400 -0.087 0.000 2.097 203 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 203 K C 2.006 178.451 176.600 -0.258 0.000 1.050 203 K CA 0.326 56.538 56.287 -0.125 0.000 0.938 203 K CB -0.117 32.318 32.500 -0.109 0.000 0.718 203 K HN 0.044 nan 8.250 nan 0.000 0.442 204 L N 0.113 121.050 121.223 -0.476 0.000 2.017 204 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 204 L C 1.748 178.245 176.870 -0.621 0.000 1.073 204 L CA 1.785 56.250 54.840 -0.625 0.000 0.745 204 L CB -0.275 41.213 42.059 -0.951 0.000 0.894 204 L HN 0.035 nan 8.230 nan 0.000 0.432 205 F N -2.418 117.200 119.950 -0.553 0.000 2.530 205 F HA 0.055 4.581 4.527 -0.001 0.000 0.292 205 F C 1.332 176.717 175.800 -0.691 0.000 1.109 205 F CA 0.565 58.135 58.000 -0.715 0.000 1.450 205 F CB 0.056 38.406 39.000 -1.082 0.000 1.114 205 F HN -0.029 nan 8.300 nan 0.000 0.560 206 F N -1.173 118.785 119.950 0.012 0.000 2.706 206 F HA 0.423 4.949 4.527 -0.001 0.000 0.313 206 F C 1.738 177.508 175.800 -0.050 0.000 1.096 206 F CA 0.126 58.116 58.000 -0.017 0.000 1.219 206 F CB 0.164 39.153 39.000 -0.019 0.000 1.051 206 F HN -0.020 nan 8.300 nan 0.000 0.568 207 G N 0.860 109.687 108.800 0.045 0.000 2.199 207 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.254 207 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.254 207 G C 0.125 175.026 174.900 0.001 0.000 0.982 207 G CA 0.417 45.514 45.100 -0.006 0.000 0.632 207 G HN 0.533 nan 8.290 nan 0.000 0.529 208 Q N -1.195 118.623 119.800 0.029 0.000 2.687 208 Q HA 0.673 5.012 4.340 -0.001 0.000 0.295 208 Q C -1.075 174.925 176.000 -0.002 0.000 0.920 208 Q CA -1.064 54.739 55.803 -0.001 0.000 0.766 208 Q CB 0.962 29.691 28.738 -0.017 0.000 1.467 208 Q HN 0.245 nan 8.270 nan 0.000 0.415 209 E N 0.892 121.070 120.200 -0.036 0.000 2.373 209 E HA 0.148 4.497 4.350 -0.001 0.000 0.263 209 E C -0.644 175.853 176.600 -0.172 0.000 1.073 209 E CA -0.401 55.959 56.400 -0.066 0.000 0.894 209 E CB 0.353 30.017 29.700 -0.060 0.000 1.008 209 E HN 0.635 nan 8.360 nan 0.000 0.420 210 N N 0.818 119.361 118.700 -0.262 0.000 2.738 210 N HA -0.115 4.625 4.740 -0.001 0.000 0.249 210 N C -2.548 172.727 175.510 -0.391 0.000 1.047 210 N CA 0.455 53.120 53.050 -0.642 0.000 0.707 210 N CB -1.476 36.345 38.487 -1.110 0.000 0.937 210 N HN 0.357 nan 8.380 nan 0.000 0.545 211 P HA 0.121 nan 4.420 nan 0.000 0.274 211 P C -0.219 177.002 177.300 -0.131 0.000 1.237 211 P CA -0.039 62.975 63.100 -0.142 0.000 0.793 211 P CB 0.758 32.355 31.700 -0.172 0.000 0.977 212 D N 1.320 121.661 120.400 -0.099 0.000 2.336 212 D HA 0.122 4.762 4.640 -0.001 0.000 0.249 212 D C 0.409 176.618 176.300 -0.151 0.000 1.213 212 D CA -0.358 53.600 54.000 -0.070 0.000 0.870 212 D CB 0.001 40.785 40.800 -0.026 0.000 1.076 212 D HN 0.099 nan 8.370 nan 0.000 0.483 213 V N 1.835 121.643 119.914 -0.176 0.000 2.854 213 V HA 0.208 4.328 4.120 -0.001 0.000 0.366 213 V C 1.163 177.216 176.094 -0.068 0.000 1.322 213 V CA 0.184 62.344 62.300 -0.232 0.000 1.243 213 V CB -0.385 31.163 31.823 -0.460 0.000 1.337 213 V HN 0.457 nan 8.190 nan 0.000 0.585 214 S N -0.335 115.354 115.700 -0.018 0.000 2.527 214 S HA 0.248 4.717 4.470 -0.001 0.000 0.222 214 S C 0.660 175.309 174.600 0.081 0.000 0.985 214 S CA 0.077 58.295 58.200 0.031 0.000 0.921 214 S CB -0.208 63.008 63.200 0.026 0.000 0.772 214 S HN 0.744 nan 8.310 nan 0.000 0.529 215 K N 0.869 121.325 120.400 0.092 0.000 2.318 215 K HA 0.633 4.952 4.320 -0.001 0.000 0.249 215 K C -1.412 175.309 176.600 0.201 0.000 0.942 215 K CA -0.851 55.513 56.287 0.128 0.000 0.808 215 K CB 2.480 35.032 32.500 0.086 0.000 1.189 215 K HN -0.060 nan 8.250 nan 0.000 0.428 216 V N 2.149 122.192 119.914 0.214 0.000 2.465 216 V HA 0.367 4.486 4.120 -0.001 0.000 0.279 216 V C -0.155 175.998 176.094 0.098 0.000 1.045 216 V CA -0.268 62.172 62.300 0.233 0.000 0.938 216 V CB 0.978 32.850 31.823 0.083 0.000 0.986 216 V HN 0.985 nan 8.190 nan 0.000 0.467 217 S N 3.373 119.137 115.700 0.106 0.000 2.570 217 S HA 0.478 4.947 4.470 -0.001 0.000 0.270 217 S C 0.227 174.835 174.600 0.014 0.000 1.149 217 S CA -1.017 57.202 58.200 0.032 0.000 0.837 217 S CB 1.894 65.127 63.200 0.055 0.000 1.124 217 S HN 0.503 nan 8.310 nan 0.000 0.465 218 K N 0.623 121.011 120.400 -0.019 0.000 2.152 218 K HA -0.166 4.154 4.320 -0.001 0.000 0.206 218 K C 1.320 177.943 176.600 0.038 0.000 1.048 218 K CA 2.198 58.477 56.287 -0.013 0.000 0.933 218 K CB -0.436 32.057 32.500 -0.012 0.000 0.721 218 K HN 0.871 nan 8.250 nan 0.000 0.447 219 D N -0.099 120.329 120.400 0.048 0.000 2.277 219 D HA -0.121 4.518 4.640 -0.001 0.000 0.208 219 D C 0.956 177.303 176.300 0.079 0.000 0.962 219 D CA 0.310 54.343 54.000 0.057 0.000 0.865 219 D CB -0.000 40.827 40.800 0.046 0.000 0.939 219 D HN -0.053 nan 8.370 nan 0.000 0.510 220 R N 0.312 120.875 120.500 0.106 0.000 2.490 220 R HA 0.160 4.499 4.340 -0.001 0.000 0.280 220 R C 0.092 176.460 176.300 0.114 0.000 1.077 220 R CA -0.330 55.832 56.100 0.104 0.000 1.065 220 R CB 0.541 30.902 30.300 0.101 0.000 1.003 220 R HN -0.130 nan 8.270 nan 0.000 0.470 221 K N 3.868 124.295 120.400 0.044 0.000 2.477 221 K HA 0.168 4.487 4.320 -0.001 0.000 0.208 221 K C -0.772 175.820 176.600 -0.013 0.000 1.117 221 K CA -0.219 56.148 56.287 0.133 0.000 1.039 221 K CB 0.452 33.090 32.500 0.230 0.000 0.937 221 K HN 0.375 nan 8.250 nan 0.000 0.570 222 L N 0.547 121.580 121.223 -0.316 0.000 2.438 222 L HA 0.462 4.801 4.340 -0.001 0.000 0.270 222 L C -1.956 174.675 176.870 -0.399 0.000 0.972 222 L CA -0.752 53.828 54.840 -0.434 0.000 0.831 222 L CB 1.241 42.795 42.059 -0.841 0.000 1.273 222 L HN 0.002 nan 8.230 nan 0.000 0.405 223 Y N 3.885 124.219 120.300 0.057 0.000 2.421 223 Y HA 0.619 5.169 4.550 -0.001 0.000 0.339 223 Y C -0.173 175.734 175.900 0.012 0.000 0.996 223 Y CA -0.743 57.434 58.100 0.129 0.000 1.046 223 Y CB 2.189 40.828 38.460 0.299 0.000 1.226 223 Y HN 0.364 nan 8.280 nan 0.000 0.445 224 R N 4.186 124.754 120.500 0.114 0.000 2.272 224 R HA 0.517 4.856 4.340 -0.001 0.000 0.323 224 R C -1.108 175.206 176.300 0.024 0.000 1.002 224 R CA -0.468 55.639 56.100 0.012 0.000 0.900 224 R CB 0.995 31.244 30.300 -0.085 0.000 1.151 224 R HN 0.642 nan 8.270 nan 0.000 0.507 225 I N 2.850 123.439 120.570 0.032 0.000 2.441 225 I HA 0.180 4.350 4.170 -0.001 0.000 0.287 225 I C 0.847 177.108 176.117 0.239 0.000 1.049 225 I CA 0.012 61.359 61.300 0.079 0.000 1.381 225 I CB 1.306 39.364 38.000 0.097 0.000 1.409 225 I HN 0.567 nan 8.210 nan 0.000 0.523 226 T N 1.314 116.071 114.554 0.338 0.000 2.887 226 T HA 0.547 4.897 4.350 -0.001 0.000 0.292 226 T C -1.005 173.903 174.700 0.347 0.000 1.087 226 T CA -0.832 61.555 62.100 0.479 0.000 1.009 226 T CB 2.098 71.191 68.868 0.375 0.000 1.203 226 T HN 0.616 nan 8.240 nan 0.000 0.518 227 H N 0.192 119.299 119.070 0.062 0.000 2.759 227 H HA 0.624 5.180 4.556 -0.001 0.000 0.354 227 H C -0.279 174.916 175.328 -0.222 0.000 1.074 227 H CA -0.847 54.948 56.048 -0.422 0.000 1.226 227 H CB 1.643 30.888 29.762 -0.860 0.000 1.648 227 H HN 0.841 nan 8.280 nan 0.000 0.529 228 R N 2.959 122.913 120.500 -0.910 0.000 2.481 228 R HA 0.185 4.524 4.340 -0.001 0.000 0.291 228 R C 1.225 177.132 176.300 -0.655 0.000 0.934 228 R CA 1.816 57.597 56.100 -0.533 0.000 1.116 228 R CB -0.848 29.146 30.300 -0.509 0.000 0.895 228 R HN 1.104 nan 8.270 nan 0.000 0.410 229 G N 2.860 111.531 108.800 -0.216 0.000 2.205 229 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.261 229 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.261 229 G C -0.275 174.586 174.900 -0.066 0.000 0.980 229 G CA 0.285 45.295 45.100 -0.150 0.000 0.632 229 G HN 0.781 nan 8.290 nan 0.000 0.533 230 D N 0.140 120.521 120.400 -0.031 0.000 2.325 230 D HA 0.404 5.044 4.640 -0.001 0.000 0.251 230 D C 1.396 177.755 176.300 0.098 0.000 1.196 230 D CA -0.530 53.541 54.000 0.118 0.000 0.866 230 D CB 0.456 41.438 40.800 0.304 0.000 1.101 230 D HN 0.151 nan 8.370 nan 0.000 0.476 231 I N 3.847 124.443 120.570 0.043 0.000 3.251 231 I HA -0.143 4.027 4.170 -0.001 0.000 0.277 231 I C 1.555 177.627 176.117 -0.075 0.000 1.268 231 I CA 0.217 61.523 61.300 0.010 0.000 1.449 231 I CB 0.442 38.457 38.000 0.024 0.000 1.083 231 I HN 0.280 nan 8.210 nan 0.000 0.464 232 V N 2.396 122.252 119.914 -0.097 0.000 2.332 232 V HA -0.153 3.967 4.120 -0.001 0.000 0.248 232 V C -0.592 175.449 176.094 -0.088 0.000 1.055 232 V CA 1.851 64.043 62.300 -0.179 0.000 1.038 232 V CB -1.961 29.617 31.823 -0.409 0.000 0.651 232 V HN 0.370 nan 8.190 nan 0.000 0.450 233 P HA -0.094 nan 4.420 nan 0.000 0.239 233 P C 1.267 178.632 177.300 0.108 0.000 1.184 233 P CA 1.061 64.249 63.100 0.147 0.000 0.760 233 P CB -0.094 31.728 31.700 0.204 0.000 0.884 234 Q N -1.036 118.705 119.800 -0.099 0.000 2.282 234 Q HA 0.125 4.465 4.340 -0.001 0.000 0.206 234 Q C 0.579 176.158 176.000 -0.701 0.000 0.878 234 Q CA 0.045 55.696 55.803 -0.254 0.000 0.944 234 Q CB 0.538 29.190 28.738 -0.143 0.000 1.100 234 Q HN 0.176 nan 8.270 nan 0.000 0.509 235 V N -2.297 117.225 119.914 -0.654 0.000 2.919 235 V HA 0.634 4.753 4.120 -0.001 0.000 0.316 235 V C -2.854 172.891 176.094 -0.581 0.000 1.077 235 V CA -3.108 58.679 62.300 -0.855 0.000 0.977 235 V CB 1.674 33.051 31.823 -0.742 0.000 1.039 235 V HN -0.168 nan 8.190 nan 0.000 0.441 236 P HA 0.297 nan 4.420 nan 0.000 0.271 236 P C -0.058 176.700 177.300 -0.904 0.000 1.218 236 P CA 0.083 62.545 63.100 -1.063 0.000 0.780 236 P CB 0.405 31.233 31.700 -1.453 0.000 0.901 237 F N -1.143 118.377 119.950 -0.717 0.000 2.780 237 F HA 0.096 4.623 4.527 -0.001 0.000 0.299 237 F C 1.004 176.715 175.800 -0.148 0.000 1.146 237 F CA -0.239 57.547 58.000 -0.357 0.000 1.428 237 F CB -0.315 38.504 39.000 -0.301 0.000 1.115 237 F HN 0.277 nan 8.300 nan 0.000 0.583 238 W N 1.617 123.001 121.300 0.141 0.000 2.364 238 W HA -0.036 4.624 4.660 -0.001 0.000 0.343 238 W C 0.562 177.235 176.519 0.257 0.000 1.237 238 W CA -1.127 56.332 57.345 0.189 0.000 1.319 238 W CB 0.022 29.605 29.460 0.205 0.000 1.179 238 W HN -0.179 nan 8.180 nan 0.000 0.578 239 D N 0.951 121.617 120.400 0.444 0.000 2.525 239 D HA 0.186 4.826 4.640 -0.001 0.000 0.235 239 D C 1.140 177.613 176.300 0.289 0.000 1.137 239 D CA 2.210 56.385 54.000 0.291 0.000 0.868 239 D CB 0.821 41.739 40.800 0.197 0.000 1.180 239 D HN 0.639 nan 8.370 nan 0.000 0.465 240 G N 1.720 110.636 108.800 0.194 0.000 2.254 240 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.225 240 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.225 240 G C 0.074 174.981 174.900 0.012 0.000 1.003 240 G CA -0.257 44.892 45.100 0.081 0.000 0.622 240 G HN 0.473 nan 8.290 nan 0.000 0.507 241 Y N 2.319 122.690 120.300 0.119 0.000 2.319 241 Y HA 0.544 5.094 4.550 -0.001 0.000 0.328 241 Y C 0.840 176.766 175.900 0.043 0.000 1.133 241 Y CA 0.743 58.890 58.100 0.078 0.000 1.265 241 Y CB 1.130 39.617 38.460 0.044 0.000 1.218 241 Y HN 0.599 nan 8.280 nan 0.000 0.508 242 Q N 1.074 120.969 119.800 0.158 0.000 2.435 242 Q HA 0.417 4.756 4.340 -0.001 0.000 0.282 242 Q C -1.652 174.437 176.000 0.149 0.000 1.020 242 Q CA -1.152 54.726 55.803 0.124 0.000 0.820 242 Q CB 1.670 30.490 28.738 0.137 0.000 1.436 242 Q HN 0.563 nan 8.270 nan 0.000 0.395 243 H N 0.200 119.358 119.070 0.148 0.000 2.547 243 H HA 0.290 4.846 4.556 -0.001 0.000 0.362 243 H C 0.407 175.822 175.328 0.146 0.000 1.181 243 H CA -0.279 55.855 56.048 0.144 0.000 1.376 243 H CB 1.072 30.886 29.762 0.086 0.000 1.488 243 H HN 0.925 nan 8.280 nan 0.000 0.583 244 C N 0.982 120.470 119.300 0.314 0.000 2.639 244 C HA 0.419 4.879 4.460 -0.001 0.000 0.360 244 C C 1.064 176.152 174.990 0.162 0.000 1.351 244 C CA -0.918 58.217 59.018 0.195 0.000 2.408 244 C CB -0.080 27.734 27.740 0.122 0.000 2.517 244 C HN 0.685 nan 8.230 nan 0.000 0.696 245 S N -0.051 115.746 115.700 0.161 0.000 2.596 245 S HA 0.544 5.013 4.470 -0.001 0.000 0.260 245 S C 1.124 175.753 174.600 0.049 0.000 1.336 245 S CA 0.622 58.846 58.200 0.041 0.000 0.993 245 S CB 0.628 63.759 63.200 -0.115 0.000 0.923 245 S HN 2.212 nan 8.310 nan 0.000 0.567 246 G N 0.337 109.080 108.800 -0.095 0.000 2.173 246 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.142 246 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.142 246 G C -0.263 174.640 174.900 0.005 0.000 1.019 246 G CA -0.180 44.903 45.100 -0.029 0.000 0.699 246 G HN 0.694 nan 8.290 nan 0.000 0.495 247 E N 0.661 120.839 120.200 -0.038 0.000 2.384 247 E HA 0.424 4.773 4.350 -0.001 0.000 0.266 247 E C -0.192 176.428 176.600 0.034 0.000 1.012 247 E CA -0.200 56.187 56.400 -0.022 0.000 0.901 247 E CB 0.844 30.505 29.700 -0.066 0.000 0.967 247 E HN 0.118 nan 8.360 nan 0.000 0.435 248 V N 6.158 126.095 119.914 0.038 0.000 2.409 248 V HA 0.314 4.433 4.120 -0.001 0.000 0.291 248 V C -0.749 175.395 176.094 0.083 0.000 1.020 248 V CA -0.686 61.608 62.300 -0.009 0.000 0.848 248 V CB 0.888 32.525 31.823 -0.311 0.000 0.990 248 V HN 0.554 nan 8.190 nan 0.000 0.430 249 F N 5.930 125.844 119.950 -0.060 0.000 2.444 249 F HA 0.640 5.166 4.527 -0.001 0.000 0.342 249 F C -0.047 175.734 175.800 -0.031 0.000 1.121 249 F CA -1.151 56.831 58.000 -0.029 0.000 0.997 249 F CB 1.343 40.329 39.000 -0.023 0.000 1.130 249 F HN 0.376 nan 8.300 nan 0.000 0.454 250 I N 5.693 125.957 120.570 -0.511 0.000 2.269 250 I HA 0.103 4.272 4.170 -0.001 0.000 0.293 250 I C -0.148 175.511 176.117 -0.763 0.000 1.106 250 I CA -0.123 60.875 61.300 -0.503 0.000 1.248 250 I CB 0.198 37.916 38.000 -0.471 0.000 1.444 250 I HN 0.444 nan 8.210 nan 0.000 0.497 251 D N 7.634 127.733 120.400 -0.502 0.000 2.619 251 D HA 0.097 4.736 4.640 -0.001 0.000 0.224 251 D C -1.157 175.202 176.300 0.098 0.000 1.133 251 D CA 0.197 54.003 54.000 -0.324 0.000 1.017 251 D CB 0.147 41.015 40.800 0.113 0.000 1.077 251 D HN 0.456 nan 8.370 nan 0.000 0.503 252 W N 3.107 124.261 121.300 -0.242 0.000 3.571 252 W HA 0.178 4.837 4.660 -0.001 0.000 0.294 252 W C -2.377 174.121 176.519 -0.034 0.000 1.257 252 W CA -1.633 55.648 57.345 -0.108 0.000 1.206 252 W CB 1.907 31.306 29.460 -0.101 0.000 1.325 252 W HN -0.050 nan 8.180 nan 0.000 0.546 253 P HA 0.123 nan 4.420 nan 0.000 0.249 253 P C 0.116 177.366 177.300 -0.082 0.000 1.229 253 P CA 0.842 63.803 63.100 -0.232 0.000 0.788 253 P CB 1.134 32.622 31.700 -0.354 0.000 1.072 254 L N -0.597 120.581 121.223 -0.076 0.000 2.256 254 L HA 0.477 4.817 4.340 -0.001 0.000 0.261 254 L C 1.155 178.040 176.870 0.026 0.000 1.022 254 L CA -1.783 53.069 54.840 0.020 0.000 0.828 254 L CB 1.415 43.523 42.059 0.082 0.000 1.374 254 L HN -0.223 nan 8.230 nan 0.000 0.436 255 I N -2.198 118.317 120.570 -0.091 0.000 3.494 255 I HA 0.064 4.233 4.170 -0.001 0.000 0.266 255 I C 0.058 176.135 176.117 -0.067 0.000 1.264 255 I CA -0.328 60.833 61.300 -0.231 0.000 1.230 255 I CB 0.003 37.779 38.000 -0.372 0.000 1.420 255 I HN 0.581 nan 8.210 nan 0.000 0.675 256 H N -0.573 118.522 119.070 0.042 0.000 2.506 256 H HA -0.080 4.475 4.556 -0.001 0.000 0.323 256 H C -2.176 173.155 175.328 0.005 0.000 1.076 256 H CA 0.326 56.437 56.048 0.105 0.000 1.108 256 H CB -1.977 27.841 29.762 0.093 0.000 1.569 256 H HN 0.552 nan 8.280 nan 0.000 0.399 257 P HA 0.125 nan 4.420 nan 0.000 0.272 257 P C -2.318 174.788 177.300 -0.324 0.000 1.223 257 P CA -1.176 61.652 63.100 -0.453 0.000 0.784 257 P CB 0.547 32.055 31.700 -0.319 0.000 0.923 258 P HA 0.017 nan 4.420 nan 0.000 0.269 258 P C 1.093 178.293 177.300 -0.168 0.000 1.215 258 P CA -0.327 62.501 63.100 -0.453 0.000 0.780 258 P CB 0.326 31.670 31.700 -0.593 0.000 0.898 259 L N 2.901 124.015 121.223 -0.181 0.000 2.079 259 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 259 L C 2.079 179.009 176.870 0.100 0.000 1.081 259 L CA 2.520 57.346 54.840 -0.023 0.000 0.752 259 L CB -1.579 40.393 42.059 -0.145 0.000 0.896 259 L HN 0.436 nan 8.230 nan 0.000 0.433 260 S N -1.475 114.228 115.700 0.005 0.000 2.474 260 S HA -0.093 4.376 4.470 -0.001 0.000 0.235 260 S C 1.378 176.117 174.600 0.231 0.000 0.997 260 S CA 1.205 59.455 58.200 0.083 0.000 0.949 260 S CB -0.753 62.438 63.200 -0.013 0.000 0.766 260 S HN 0.603 nan 8.310 nan 0.000 0.517 261 N N 0.442 119.204 118.700 0.104 0.000 2.214 261 N HA 0.295 5.034 4.740 -0.001 0.000 0.214 261 N C -1.147 174.415 175.510 0.087 0.000 1.132 261 N CA -0.012 53.103 53.050 0.107 0.000 0.856 261 N CB 1.117 39.635 38.487 0.052 0.000 1.020 261 N HN 0.208 nan 8.380 nan 0.000 0.509 262 V N 1.487 121.490 119.914 0.148 0.000 2.384 262 V HA 0.502 4.621 4.120 -0.001 0.000 0.287 262 V C -0.142 176.050 176.094 0.163 0.000 1.020 262 V CA -0.952 61.418 62.300 0.116 0.000 0.850 262 V CB 1.339 33.275 31.823 0.188 0.000 0.987 262 V HN -0.030 nan 8.190 nan 0.000 0.436 263 V N 3.173 123.158 119.914 0.119 0.000 2.914 263 V HA 0.693 4.813 4.120 -0.001 0.000 0.314 263 V C -0.428 175.728 176.094 0.103 0.000 1.084 263 V CA -1.025 61.323 62.300 0.080 0.000 0.963 263 V CB 2.353 34.179 31.823 0.005 0.000 1.025 263 V HN 0.633 nan 8.190 nan 0.000 0.432 264 M N 2.642 122.299 119.600 0.095 0.000 2.146 264 M HA 0.435 4.914 4.480 -0.001 0.000 0.357 264 M C -0.497 175.824 176.300 0.035 0.000 1.261 264 M CA 0.001 55.360 55.300 0.097 0.000 1.106 264 M CB 0.470 33.151 32.600 0.134 0.000 1.612 264 M HN 0.851 nan 8.290 nan 0.000 0.470 265 c N 3.233 121.839 118.600 0.011 0.000 2.341 265 c HA 0.485 5.055 4.570 -0.001 0.000 0.338 265 c C 0.664 174.715 174.090 -0.065 0.000 1.257 265 c CA -1.053 55.249 56.329 -0.045 0.000 1.883 265 c CB 1.248 43.709 42.510 -0.083 0.000 2.334 265 c HN 0.652 nan 8.230 nan 0.000 0.524 266 Q N 1.198 120.949 119.800 -0.081 0.000 2.312 266 Q HA 0.594 4.933 4.340 -0.001 0.000 0.236 266 Q C 0.530 176.443 176.000 -0.146 0.000 0.965 266 Q CA 0.759 56.509 55.803 -0.088 0.000 0.894 266 Q CB 1.249 29.941 28.738 -0.076 0.000 1.225 266 Q HN 1.244 nan 8.270 nan 0.000 0.478 267 G N 0.730 109.454 108.800 -0.125 0.000 2.707 267 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.686 267 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.686 267 G C -0.022 174.847 174.900 -0.053 0.000 1.315 267 G CA -0.309 44.650 45.100 -0.235 0.000 0.832 267 G HN 0.586 nan 8.290 nan 0.000 0.573 268 Q N -0.732 119.075 119.800 0.013 0.000 2.424 268 Q HA 0.382 4.722 4.340 -0.001 0.000 0.204 268 Q C 1.140 177.178 176.000 0.065 0.000 0.933 268 Q CA 1.101 56.955 55.803 0.086 0.000 0.929 268 Q CB 0.538 29.374 28.738 0.163 0.000 1.037 268 Q HN 0.737 nan 8.270 nan 0.000 0.511 269 S N 0.459 116.147 115.700 -0.020 0.000 2.566 269 S HA 0.426 4.896 4.470 -0.001 0.000 0.273 269 S C -1.921 172.619 174.600 -0.100 0.000 1.157 269 S CA -0.806 57.381 58.200 -0.022 0.000 0.938 269 S CB 1.194 64.397 63.200 0.006 0.000 1.087 269 S HN 0.171 nan 8.310 nan 0.000 0.474 270 N N 3.220 121.848 118.700 -0.120 0.000 2.500 270 N HA 0.312 5.052 4.740 -0.001 0.000 0.291 270 N C 0.020 175.422 175.510 -0.179 0.000 1.092 270 N CA -0.515 52.438 53.050 -0.161 0.000 0.890 270 N CB 1.532 39.909 38.487 -0.183 0.000 1.466 270 N HN 0.552 nan 8.380 nan 0.000 0.507 271 K N 1.446 121.760 120.400 -0.143 0.000 2.504 271 K HA 0.032 4.351 4.320 -0.001 0.000 0.195 271 K C 0.811 177.313 176.600 -0.163 0.000 1.036 271 K CA 0.546 56.754 56.287 -0.132 0.000 0.984 271 K CB 0.376 32.826 32.500 -0.083 0.000 0.788 271 K HN 0.605 nan 8.250 nan 0.000 0.488 272 Q N -0.591 119.094 119.800 -0.192 0.000 2.424 272 Q HA 0.010 4.349 4.340 -0.001 0.000 0.204 272 Q C 1.073 176.821 176.000 -0.422 0.000 0.933 272 Q CA 0.337 56.021 55.803 -0.198 0.000 0.929 272 Q CB 0.220 28.883 28.738 -0.125 0.000 1.037 272 Q HN 0.245 nan 8.270 nan 0.000 0.511 273 c N -1.310 116.903 118.600 -0.644 0.000 3.925 273 c HA 0.209 4.778 4.570 -0.001 0.000 0.259 273 c C 2.434 175.811 174.090 -1.189 0.000 3.437 273 c CA 0.166 55.615 56.329 -1.466 0.000 1.834 273 c CB 0.261 42.257 42.510 -0.856 0.000 3.946 273 c HN 0.462 nan 8.230 nan 0.000 0.494 274 S N 1.667 116.896 115.700 -0.786 0.000 2.383 274 S HA -0.142 4.327 4.470 -0.001 0.000 0.229 274 S C 1.742 176.285 174.600 -0.096 0.000 1.030 274 S CA 1.658 59.749 58.200 -0.182 0.000 1.002 274 S CB -0.898 62.352 63.200 0.083 0.000 0.829 274 S HN 0.923 nan 8.310 nan 0.000 0.467 275 A N 1.567 124.318 122.820 -0.116 0.000 2.076 275 A HA 0.219 4.539 4.320 -0.001 0.000 0.220 275 A C 2.156 179.709 177.584 -0.053 0.000 1.160 275 A CA 1.331 53.342 52.037 -0.044 0.000 0.653 275 A CB -1.345 17.631 19.000 -0.039 0.000 0.801 275 A HN 0.709 nan 8.150 nan 0.000 0.455 276 G N -0.581 108.150 108.800 -0.114 0.000 3.088 276 G HA2 0.071 4.031 3.960 -0.001 0.000 0.212 276 G HA3 0.071 4.031 3.960 -0.001 0.000 0.212 276 G C 0.217 175.096 174.900 -0.036 0.000 1.173 276 G CA -0.469 44.583 45.100 -0.080 0.000 0.779 276 G HN 0.366 nan 8.290 nan 0.000 0.540 277 N N 1.844 120.540 118.700 -0.007 0.000 2.412 277 N HA 0.106 4.846 4.740 -0.001 0.000 0.254 277 N C 0.840 176.359 175.510 0.014 0.000 1.232 277 N CA 0.487 53.554 53.050 0.028 0.000 0.880 277 N CB 1.102 39.620 38.487 0.052 0.000 1.076 277 N HN 0.310 nan 8.380 nan 0.000 0.458 278 T N -1.273 113.284 114.554 0.005 0.000 2.902 278 T HA 0.348 4.698 4.350 -0.001 0.000 0.280 278 T C 1.886 176.582 174.700 -0.007 0.000 0.992 278 T CA -0.821 61.275 62.100 -0.006 0.000 1.015 278 T CB 0.694 69.554 68.868 -0.012 0.000 1.044 278 T HN 0.316 nan 8.240 nan 0.000 0.520 279 L N 0.389 121.603 121.223 -0.015 0.000 2.079 279 L HA -0.054 4.285 4.340 -0.001 0.000 0.210 279 L C 2.500 179.361 176.870 -0.015 0.000 1.081 279 L CA 0.944 55.774 54.840 -0.016 0.000 0.752 279 L CB -0.672 41.372 42.059 -0.024 0.000 0.896 279 L HN 0.577 nan 8.230 nan 0.000 0.433 280 L N -0.284 120.928 121.223 -0.019 0.000 2.056 280 L HA -0.208 4.131 4.340 -0.001 0.000 0.207 280 L C 2.517 179.370 176.870 -0.029 0.000 1.078 280 L CA 1.704 56.530 54.840 -0.023 0.000 0.749 280 L CB -0.522 41.522 42.059 -0.026 0.000 0.901 280 L HN 0.233 nan 8.230 nan 0.000 0.433 281 Q N -0.964 118.818 119.800 -0.030 0.000 2.170 281 Q HA -0.234 4.105 4.340 -0.001 0.000 0.203 281 Q C 2.027 178.003 176.000 -0.040 0.000 0.976 281 Q CA 1.657 57.433 55.803 -0.044 0.000 0.858 281 Q CB -0.179 28.535 28.738 -0.040 0.000 0.907 281 Q HN 0.646 nan 8.270 nan 0.000 0.433 282 Q N 0.005 119.795 119.800 -0.017 0.000 2.472 282 Q HA 0.030 4.369 4.340 -0.001 0.000 0.208 282 Q C -0.075 175.924 176.000 -0.002 0.000 0.958 282 Q CA -0.093 55.709 55.803 -0.002 0.000 0.932 282 Q CB 0.382 29.131 28.738 0.018 0.000 1.007 282 Q HN 0.118 nan 8.270 nan 0.000 0.508 283 V N 3.074 122.981 119.914 -0.011 0.000 2.599 283 V HA -0.075 4.044 4.120 -0.001 0.000 0.300 283 V C 0.062 176.153 176.094 -0.005 0.000 1.034 283 V CA 0.082 62.377 62.300 -0.008 0.000 1.115 283 V CB 0.345 32.159 31.823 -0.015 0.000 0.934 283 V HN 0.567 nan 8.190 nan 0.000 0.485 284 N N 2.643 121.346 118.700 0.005 0.000 2.890 284 N HA -0.128 4.612 4.740 -0.001 0.000 0.257 284 N C 0.404 175.933 175.510 0.032 0.000 1.111 284 N CA 0.707 53.766 53.050 0.015 0.000 0.669 284 N CB -1.232 37.260 38.487 0.010 0.000 0.950 284 N HN 0.356 nan 8.380 nan 0.000 0.568 285 V N 0.414 120.347 119.914 0.031 0.000 2.255 285 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 285 V C 2.379 178.519 176.094 0.077 0.000 1.051 285 V CA 1.759 64.081 62.300 0.037 0.000 1.018 285 V CB -0.199 31.633 31.823 0.015 0.000 0.641 285 V HN 0.516 nan 8.190 nan 0.000 0.445 286 I N 0.980 121.596 120.570 0.078 0.000 2.163 286 I HA -0.123 4.046 4.170 -0.001 0.000 0.240 286 I C 2.698 178.900 176.117 0.142 0.000 1.081 286 I CA 1.970 63.345 61.300 0.124 0.000 1.353 286 I CB -2.119 35.933 38.000 0.085 0.000 1.054 286 I HN 0.360 nan 8.210 nan 0.000 0.407 287 G N 1.377 110.228 108.800 0.085 0.000 2.446 287 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.217 287 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.217 287 G C 1.466 176.422 174.900 0.095 0.000 1.168 287 G CA 0.814 45.952 45.100 0.064 0.000 0.771 287 G HN 0.355 nan 8.290 nan 0.000 0.551 288 N N 0.029 118.800 118.700 0.120 0.000 2.309 288 N HA -0.070 4.670 4.740 -0.001 0.000 0.182 288 N C 1.762 177.460 175.510 0.313 0.000 1.018 288 N CA 0.969 54.124 53.050 0.176 0.000 0.876 288 N CB -0.443 38.096 38.487 0.085 0.000 0.972 288 N HN 0.473 nan 8.380 nan 0.000 0.434 289 H N 0.474 119.661 119.070 0.195 0.000 2.546 289 H HA 0.187 4.743 4.556 -0.001 0.000 0.277 289 H C 1.597 177.184 175.328 0.431 0.000 1.004 289 H CA 0.719 56.968 56.048 0.335 0.000 1.231 289 H CB -0.035 29.869 29.762 0.236 0.000 1.382 289 H HN 0.127 nan 8.280 nan 0.000 0.580 290 L N -0.465 120.871 121.223 0.187 0.000 2.446 290 L HA 0.078 4.418 4.340 -0.001 0.000 0.219 290 L C 0.355 177.180 176.870 -0.076 0.000 1.116 290 L CA 0.356 55.186 54.840 -0.017 0.000 0.844 290 L CB -0.005 42.015 42.059 -0.066 0.000 0.970 290 L HN 0.182 nan 8.230 nan 0.000 0.457 291 Q N 0.294 119.981 119.800 -0.189 0.000 2.571 291 Q HA 0.201 4.540 4.340 -0.001 0.000 0.222 291 Q C -1.382 174.072 176.000 -0.911 0.000 1.167 291 Q CA -0.063 55.439 55.803 -0.501 0.000 0.966 291 Q CB 0.347 28.751 28.738 -0.556 0.000 1.274 291 Q HN 0.189 nan 8.270 nan 0.000 0.552 292 Y N 1.589 121.654 120.300 -0.391 0.000 2.748 292 Y HA 0.158 4.708 4.550 -0.001 0.000 0.359 292 Y C -0.010 175.832 175.900 -0.096 0.000 1.030 292 Y CA -0.634 57.292 58.100 -0.290 0.000 1.169 292 Y CB 0.168 38.563 38.460 -0.109 0.000 1.127 292 Y HN 0.582 nan 8.280 nan 0.000 0.644 293 F N -1.678 118.122 119.950 -0.251 0.000 2.560 293 F HA -0.418 4.109 4.527 -0.001 0.000 0.695 293 F C 0.808 176.365 175.800 -0.406 0.000 0.486 293 F CA 1.415 59.262 58.000 -0.255 0.000 0.722 293 F CB -1.405 37.491 39.000 -0.174 0.000 1.608 293 F HN 0.147 nan 8.300 nan 0.000 0.266 294 V N -1.980 117.891 119.914 -0.071 0.000 3.096 294 V HA 0.733 4.853 4.120 -0.001 0.000 0.319 294 V C 0.430 176.425 176.094 -0.166 0.000 1.082 294 V CA -0.460 61.739 62.300 -0.169 0.000 1.022 294 V CB 1.487 33.282 31.823 -0.045 0.000 1.103 294 V HN 0.197 nan 8.190 nan 0.000 0.455 295 T N 2.761 117.224 114.554 -0.151 0.000 2.814 295 T HA 0.271 4.620 4.350 -0.001 0.000 0.297 295 T C -0.129 174.458 174.700 -0.189 0.000 0.956 295 T CA 0.006 62.012 62.100 -0.156 0.000 1.123 295 T CB 0.014 68.811 68.868 -0.117 0.000 0.902 295 T HN 0.788 nan 8.240 nan 0.000 0.528 296 E N 1.260 121.284 120.200 -0.294 0.000 2.248 296 E HA 0.504 4.854 4.350 -0.001 0.000 0.272 296 E C 1.154 177.387 176.600 -0.611 0.000 1.008 296 E CA -0.146 55.962 56.400 -0.485 0.000 0.856 296 E CB 1.605 30.754 29.700 -0.918 0.000 1.120 296 E HN 0.898 nan 8.360 nan 0.000 0.397 297 G N 0.728 108.919 108.800 -1.015 0.000 2.195 297 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.224 297 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.224 297 G C -0.119 174.378 174.900 -0.672 0.000 0.990 297 G CA 0.046 44.300 45.100 -1.411 0.000 0.639 297 G HN 0.331 nan 8.290 nan 0.000 0.514 298 V N 1.092 120.793 119.914 -0.355 0.000 2.443 298 V HA 0.523 4.642 4.120 -0.001 0.000 0.293 298 V C 0.822 176.880 176.094 -0.060 0.000 1.021 298 V CA -0.657 61.556 62.300 -0.144 0.000 0.848 298 V CB 1.327 33.087 31.823 -0.106 0.000 0.998 298 V HN 0.630 nan 8.190 nan 0.000 0.424 299 c N 5.013 123.613 118.600 -0.001 0.000 2.648 299 c HA 0.572 5.142 4.570 -0.001 0.000 0.419 299 c C 1.623 175.707 174.090 -0.010 0.000 1.352 299 c CA 1.450 57.783 56.329 0.008 0.000 1.816 299 c CB -0.857 41.654 42.510 0.002 0.000 2.598 299 c HN 1.502 nan 8.230 nan 0.000 0.598 300 G N 4.582 113.377 108.800 -0.009 0.000 2.253 300 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.209 300 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.209 300 G C 0.008 174.910 174.900 0.005 0.000 0.997 300 G CA 0.290 45.388 45.100 -0.003 0.000 0.640 300 G HN 1.248 nan 8.290 nan 0.000 0.496 301 I N 0.000 120.569 120.570 -0.002 0.000 2.984 301 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 301 I CA 0.000 61.304 61.300 0.007 0.000 1.566 301 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 301 I HN 0.000 nan 8.210 nan 0.000 0.494